LeMaterial
/
LeMat-Bulk
elements
sequencelengths
1
9
nsites
int32
1
444
chemical_formula_anonymous
stringlengths
1
18
chemical_formula_reduced
stringlengths
1
23
chemical_formula_descriptive
stringlengths
2
34
nelements
int8
1
9
dimension_types
sequencelengths
3
3
nperiodic_dimensions
int8
3
3
lattice_vectors
sequencelengths
3
3
immutable_id
stringlengths
4
13
⌀
cartesian_site_positions
sequencelengths
1
444
species
stringlengths
138
1.25k
species_at_sites
sequencelengths
1
444
last_modified
stringlengths
19
19
elements_ratios
sequencelengths
1
9
stress_tensor
sequencelengths
0
3
energy
float64
-2,749.01
5.19k
magnetic_moments
sequencelengths
0
444
forces
sequencelengths
0
444
total_magnetization
float64
-340.3
383
⌀
dos_ef
float64
-14.23
392
⌀
functional
stringclasses
1 value
cross_compatibility
bool
1 class
entalpic_fingerprint
stringlengths
37
62
⌀
[ "Sc", "Tc" ]
4
AB
ScTc
Sc2 Tc2
2
[ 1, 1, 1 ]
3
[ [ 4.80211408, 0, -0.0088828 ], [ 0, 3.13167661, 0 ], [ -0.98286848, 0, 4.81344704 ] ]
agm002017526
[ [ 3.6433650334130205, 1.565838305, 1.0538512767219408 ], [ 0.17588056658697912, 1.565838305, 3.750712963278059 ], [ 2.4399085562121967, 0, 3.4376880321942136 ], [ 1.3793370437878034, 0, 1.3668762078057863 ] ]
[{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]
[ "Sc", "Sc", "Tc", "Tc" ]
2023-11-16 06:57:59
[ 0.5, 0.5 ]
[ [ 5.489934, 0, -0.11046276 ], [ 0, 6.0021143, 0 ], [ -0.11046271, 0, 5.7103767 ] ]
-33.909194
[ 0, 0, 0, 0 ]
[ [ 0.00163869, 0, -0.00090809 ], [ -0.00163869, 0, 0.00090809 ], [ 0.00008084, 0, -0.0062571 ], [ -0.00008084, 0, 0.0062571 ] ]
-0.000005
3.195585
pbe
true
44072a23154cb9eacb3c1252b189be6a_10_Sc2Tc2
[ "Al", "Ca", "Cl", "O", "Si" ]
63
A32B12C11D5E3
Al11Ca12Cl5O32Si3
Al11 Ca12 Cl5 O32 Si3
5
[ 1, 1, 1 ]
3
[ [ 9.86815638, 0.01766926, -3.49547037 ], [ -4.91725687, 8.56117605, -3.49116334 ], [ -0.01025501, -0.01250941, 10.45734089 ] ]
mp-720971
[ [ -1.8864382711850753, 7.717045859204501, 2.769406916650474 ], [ -0.5516550656426205, 3.3444644444700407, 5.972606240848256 ], [ -0.22941603867705124, 2.104718788619722, 2.476241765669938 ], [ 1.7409292119579425, 7.383395040344531, 2.7444424631791247 ], [ 0.20243537739341416, 6.432409514011385, -2.5114068710937802 ], [ 0.6550050280136517, 2.9846698928294373, -0.9956590623586663 ], [ 3.0389144939944357, 0.9203264842319976, 0.9158411384627843 ], [ 4.429787880586919, 5.179828945726905, 4.172250625132795 ], [ 5.168596771129231, 2.112738893814632, 6.192839805070665 ], [ 4.754793371752207, 6.528312822238782, 0.6957126622777068 ], [ 6.639394386514705, 1.1615615111080633, 1.0365096221173062 ], [ 5.637386671399547, 5.506980263385967, -2.732178032906866 ], [ -2.444853132048251, 6.365336572660706, 6.085692995240361 ], [ -2.1231210901479547, 4.287528054725941, -1.8480778471904322 ], [ -0.5658736794921975, 5.355244632689451, 0.9031745164543463 ], [ 2.4343119005878755, 2.1959235773993924, 4.378585719210625 ], [ 4.897787281828923, 0.004927182051240297, 3.826536702022365 ], [ 4.782285928095335, 8.249803732686491, 3.3683417506886535 ], [ 4.329213271117553, 3.2387214490322176, -0.8451395383002267 ], [ 3.0606951967092773, 7.478318789667154, -4.384325620968756 ], [ 4.923880518733113, 0.015230734250759, -1.4165600427317615 ], [ 8.011297222687729, 1.0710847906191525, 4.333642783499055 ], [ -0.14850299458338903, 0.27947807182245504, 5.085486519596934 ], [ 2.3041849870776514, 3.989972239923695, 1.6219018424334157 ], [ 2.833540205791068, 4.296086057897685, -3.588160433554911 ], [ 7.230549698209867, 4.592494447221706, -0.1445136280642263 ], [ 0.6149682980100113, 5.340087085330233, 4.354157918285439 ], [ 1.8121629238929937, 1.072001369341956, 7.85396197848269 ], [ 2.497546042363545, 6.451115659275603, -0.8832155479818877 ], [ 5.549427213204844, 3.1921671719755476, 2.613596844054407 ], [ 7.4214572953292945, 2.1683396981679133, -2.652270255709004 ], [ -1.364108700968998, 2.6987776818310945, 8.257255911336669 ], [ -1.7290191579212808, 5.111845509862346, 7.079165126112679 ], [ -2.6433685208409874, 5.898256889933221, 4.362016147876791 ], [ -2.030668606361516, 5.191455405179595, 1.9265274566731532 ], [ 0.767401549376039, 1.7784267079103175, 4.688553999278651 ], [ -0.8795677858365155, 5.026006513694036, -0.7872206777817772 ], [ -0.12701703488314953, 7.009831680759148, 1.2253150353677356 ], [ 0.6741440869963132, 4.129788804202536, 1.2829584877539264 ], [ -1.3321689163130948, 7.7137078821868466, -4.091834341120085 ], [ 0.707465896919117, 1.0525611051163795, 0.5695801159541898 ], [ 3.120413451620826, 3.446911190130381, 5.453311600718152 ], [ 2.3388384710787586, 2.6905826762306972, 2.659689383908331 ], [ 3.5396991234361654, 7.4483245245348515, 4.387055111325671 ], [ 3.543612118046233, 0.8681133235990971, 4.623468941647995 ], [ 1.3129202451845392, 4.263196228851242, -3.0512445140316506 ], [ 4.937524537233046, 0.049373512589538995, 7.304344236618102 ], [ 3.0638907633150407, 5.319958668797862, 2.126104472816513 ], [ 1.396772880663349, 7.8726898432910115, -4.026059260269161 ], [ 2.8858313904916644, 3.3463170146418655, 0.19103084452349206 ], [ 3.871301806410381, 8.391709566716171, 1.836725101331023 ], [ -0.12860633293620619, 8.499519758329724, -1.4022355059692844 ], [ 6.307194294951351, 0.7318163124718737, 4.6426018621927145 ], [ 5.76336388267522, 6.787011285073852, 3.009852209267617 ], [ 3.4888601886353174, 5.790186009608497, -3.9225707869503 ], [ 3.978244151626549, 3.655862818654044, -2.5426413564832666 ], [ 4.818451520245653, 1.5963413100665418, -0.5593844708472271 ], [ 5.5950837378502785, 4.444253694394923, -0.5076730104275926 ], [ -4.174193305988683, 7.416981309122737, 2.0881786220429457 ], [ 8.450919634123414, 1.0194247650661172, 2.6194707075464025 ], [ 6.1045175289678895, 4.455848807893479, -4.753543592773388 ], [ 7.951190581108303, 3.257163346604791, 0.4038750506788862 ], [ 8.880445388609523, 0.1138976317260219, 0.024387957144202943 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Si", "Si", "Si", "Cl", "Cl", "Cl", "Cl", "Cl", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2019-10-23 10:54:54
[ 0.1746031746031746, 0.19047619047619047, 0.07936507936507936, 0.5079365079365079, 0.047619047619047616 ]
[ [ -0.35640257, -0.07844751, -0.06244448 ], [ -0.07844743, -0.50583766, -0.03671674 ], [ -0.06244448, -0.03671673, -0.63638567 ] ]
-438.485029
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.00774919, 0.002622, 0.00693418 ], [ 0.0003725, 0.00094125, -0.0001074 ], [ -0.00604914, -0.00025348, 0.00965102 ], [ 0.00169837, -0.0020852, -0.00080186 ], [ 0.00089782, -0.00890366, -0.00073244 ], [ -0.00762169, -0.00276526, 0.00023182 ], [ -0.00398205, 0.00005469, -0.00277424 ], [ -0.00575528, 0.00613213, -0.00822636 ], [ 0.0043504, 0.00403805, -0.00459125 ], [ 0.00135013, 0.0056152, 0.00107422 ], [ 0.00267381, -0.00170723, 0.0077122 ], [ -0.00199439, 0.00125751, -0.00043511 ], [ -0.00944653, 0.00227263, 0.00619128 ], [ -0.01042052, 0.00126045, -0.00092054 ], [ -0.01091827, 0.00574205, -0.01392502 ], [ -0.00796153, -0.01050726, 0.00242662 ], [ -0.00380885, -0.00534649, -0.00128179 ], [ -0.00080076, 0.00707617, 0.00182183 ], [ 0.00655288, -0.0124135, 0.00282993 ], [ 0.02457255, -0.00084638, -0.01203102 ], [ 0.00528264, 0.00581559, 0.0002236 ], [ 0.00502482, -0.00152712, -0.00357637 ], [ 0.00798308, -0.00459187, 0.00165888 ], [ 0.00024115, 0.00917153, -0.01344513 ], [ 0.03619562, -0.00532875, -0.01289443 ], [ -0.01576297, 0.02296007, -0.00249496 ], [ 0.00059378, -0.0074169, -0.00741583 ], [ 0.01366723, 0.00971136, -0.00243722 ], [ -0.00267344, -0.01650882, 0.00408281 ], [ -0.00250826, 0.00829688, -0.01212776 ], [ -0.00885247, -0.00158061, 0.01676446 ], [ -0.00208087, -0.00830128, -0.01354121 ], [ 0.00063902, 0.0116338, -0.00847714 ], [ 0.00321084, -0.0103654, -0.01328243 ], [ -0.00488749, -0.00844998, -0.00325755 ], [ 0.0155365, 0.00995999, -0.00476704 ], [ 0.00922354, -0.00220383, 0.01555546 ], [ -0.00456691, -0.01002831, 0.00309731 ], [ 0.01807195, -0.01127868, 0.0066437 ], [ -0.00032824, 0.0063653, -0.00446585 ], [ -0.00018814, 0.00688628, 0.00488563 ], [ 0.00034008, 0.01362601, 0.01430464 ], [ 0.00466957, -0.00248002, -0.00063592 ], [ -0.010845, -0.00731733, 0.02341535 ], [ -0.00168362, 0.00571264, 0.00196428 ], [ -0.02025993, -0.004693, 0.01670487 ], [ 0.00446879, 0.0071897, 0.00449379 ], [ 0.00172492, -0.0050034, -0.01065286 ], [ -0.01448568, 0.00669869, 0.00329312 ], [ -0.01719216, 0.00461135, 0.00907478 ], [ -0.01230964, 0.00662347, -0.00504358 ], [ -0.00262827, -0.00674923, -0.00597788 ], [ 0.00082626, -0.00550234, -0.00236491 ], [ 0.01462202, -0.00369985, -0.01056082 ], [ -0.00289141, -0.00605381, 0.0077647 ], [ -0.00512544, -0.00115626, -0.01069466 ], [ 0.0051246, 0.0142872, 0.007449 ], [ 0.00577483, 0.00557502, 0.00597124 ], [ 0.00659031, -0.00252548, 0.0029972 ], [ -0.0020082, 0.00901509, 0.00914794 ], [ -0.00619563, 0.00181348, -0.00273872 ], [ 0.00336441, -0.01850433, 0.00500172 ], [ -0.00716087, -0.00687051, -0.00668825 ] ]
0
2.249345
pbe
true
e763ed2895816c5667e54ad0793344c8_1_Ca12Al11Si3Cl5O32
[ "In", "Na", "Pb" ]
3
ABC
InNaPb
Na1 In1 Pb1
3
[ 1, 1, 1 ]
3
[ [ 0, 3.61174887, 3.61174887 ], [ 3.61174887, 0, 3.61174887 ], [ 3.61174887, 3.61174887, 0 ] ]
agm003112958
[ [ 3.61174887, 3.61174887, 3.61174887 ], [ 1.805874435, 1.805874435, 1.805874435 ], [ 5.417623305, 5.417623305, 5.417623305 ] ]
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}]
[ "Pb", "Na", "In" ]
2023-11-16 06:57:59
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 3.7820008, 0, 0 ], [ 0, 3.7820008, 0 ], [ 0, 0, 3.7820008 ] ]
-7.991505
[ 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0
0.530171
pbe
true
f04dca89dbaa1dd825dd44b9c65874e3_216_Na1In1Pb1
[ "Sc", "Ti" ]
16
AB
ScTi
Sc8 Ti8
2
[ 1, 1, 1 ]
3
[ [ 8.37166511, 0, 0 ], [ 0, 8.37166511, 0 ], [ 0, 0, 8.37166511 ] ]
agm004456027
[ [ 1.743305329074966, 1.743305329074966, 1.743305329074966 ], [ 1.743305329074966, 6.6283597809250345, 6.6283597809250345 ], [ 6.6283597809250345, 1.743305329074966, 6.6283597809250345 ], [ 6.6283597809250345, 6.6283597809250345, 1.743305329074966 ], [ 5.929137884074966, 5.929137884074966, 5.929137884074966 ], [ 5.929137884074966, 2.4425272259250344, 2.4425272259250344 ], [ 2.4425272259250344, 5.929137884074966, 2.4425272259250344 ], [ 2.4425272259250344, 2.4425272259250344, 5.929137884074966 ], [ 3.2986609999815055, 3.2986609999815055, 3.2986609999815055 ], [ 3.2986609999815055, 5.073004110018494, 5.073004110018494 ], [ 5.073004110018494, 3.2986609999815055, 5.073004110018494 ], [ 5.073004110018494, 5.073004110018494, 3.2986609999815055 ], [ 7.484493554981507, 7.484493554981507, 7.484493554981507 ], [ 7.484493554981507, 0.8871715550184943, 0.8871715550184943 ], [ 0.8871715550184943, 7.484493554981507, 0.8871715550184943 ], [ 0.8871715550184943, 0.8871715550184943, 7.484493554981507 ] ]
[{"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
[ "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti" ]
2023-11-16 06:57:59
[ 0.5, 0.5 ]
[ [ 1.8757746, 0, 0 ], [ 0, 1.8757746, 0 ], [ 0, 0, 1.8757746 ] ]
-90.280069
[ 0, 0, 0, 0, 0, 0, 0, 0, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001 ]
[ [ -0.00280558, -0.00280558, -0.00280558 ], [ -0.00280558, 0.00280558, 0.00280558 ], [ 0.00280558, -0.00280558, 0.00280558 ], [ 0.00280558, 0.00280558, -0.00280558 ], [ -0.00280558, -0.00280558, -0.00280558 ], [ -0.00280558, 0.00280558, 0.00280558 ], [ 0.00280558, -0.00280558, 0.00280558 ], [ 0.00280558, 0.00280558, -0.00280558 ], [ 0.00043412, 0.00043412, 0.00043412 ], [ 0.00043412, -0.00043412, -0.00043412 ], [ -0.00043412, 0.00043412, -0.00043412 ], [ -0.00043412, -0.00043412, 0.00043412 ], [ 0.00043412, 0.00043412, 0.00043412 ], [ 0.00043412, -0.00043412, -0.00043412 ], [ -0.00043412, 0.00043412, -0.00043412 ], [ -0.00043412, -0.00043412, 0.00043412 ] ]
0.012026
34.203762
pbe
true
1c53ce5caec93f05178ee76d15f727b4_217_Sc8Ti8
[ "Al", "Ca", "H", "O", "Si" ]
80
A21B10C6D2E
Al2CaH10O21Si6
Al4 Ca2 H20 O42 Si12
5
[ 1, 1, 1 ]
3
[ [ -7.09541436, 0, 1.96860543 ], [ -0.01585967, 0, -7.52102306 ], [ 0, -17.57874649, 0 ] ]
mp-1214127
[ [ -4.946713341438556, -5.035984959425076, -3.5364333986750003 ], [ -2.164560688561445, -13.825358204425076, -2.0159842313249996 ], [ -1.6981048582786449, -11.62083573310856, -6.541761827285612 ], [ -5.413169171721355, -2.8314624881085595, 0.9893441972856115 ], [ -6.467743262566229, -16.34408072947934, -0.11270562616719948 ], [ -0.6435307674337708, -7.554707484479343, -5.439712003832802 ], [ -5.51585785960825, -9.73981194506061, -0.2824579817284574 ], [ -1.5954161703917504, -0.9504387000606102, -5.269959648271543 ], [ -6.398709446881634, -16.322563113263328, -3.3622610719527053 ], [ -0.7125645831183662, -7.533189868263329, -2.1901565580472946 ], [ -6.946537668650573, -14.03887194452966, -5.43523975935845 ], [ -0.164736361349426, -5.249498699529659, -0.1171778706415508 ], [ -6.18356014107925, -10.2908471102963, -3.2767336729757828 ], [ -0.9277138889207516, -1.5014738652962984, -2.275683957024217 ], [ -4.751980613025912, -11.79585008473793, -5.535548721498476 ], [ -2.3592934169740882, -3.006476839737929, -0.016868908501522895 ], [ -4.543004641290283, -0.0043609354292392, -5.493475910827482 ], [ -2.568269388709717, -8.793734180429238, -0.058941719172518114 ], [ -3.547875620911807, -7.487021400056923, -5.056221582449167 ], [ -3.563398409088193, -16.27639464505692, -0.4961960475508327 ], [ -4.932117570179876, -7.862650207616514, -4.357664008807964 ], [ -2.1791564598201245, -16.652023452616515, -1.1947536211920373 ], [ -5.169162262830359, -14.04075937454029, -1.4459033610511927 ], [ -1.9421117671696417, -5.251386129540291, -4.106514268948807 ], [ -4.897179030961094, -2.112663149445837, -3.7237597920882184 ], [ -2.214094999038907, -10.902036394445837, -1.828657837911781 ], [ -3.6337228935637635, -15.386584865852857, -4.06216343462429 ], [ -3.4775511364362366, -6.597211620852858, -1.4902541953757096 ], [ -6.67095854247597, -3.639180575929114, -1.498948965184611 ], [ -0.44031548752403, -12.428553820929114, -4.053468664815389 ], [ -3.07308252826703, -11.139912167735982, -3.1531889146985295 ], [ -4.038191501732971, -2.350538922735982, -2.3992287153014713 ], [ -4.933228127860646, -12.508366779405126, -1.3906437849243494 ], [ -2.178045902139354, -3.718993534405126, -4.1617738450756505 ], [ -3.0958055059006417, -14.120339238837845, -4.834272666899431 ], [ -4.015468524099359, -5.330965993837846, -0.7181449631005692 ], [ -6.943421787980044, -5.158840533406642, -1.2966161881964917 ], [ -0.1678522420199566, -13.948213778406641, -4.255801441803508 ], [ -2.9091634836828075, -0.0077852752454912, -5.406600481922578 ], [ -4.202110546317193, -8.797158520245492, -0.14581714807742197 ], [ -5.446798985174387, -10.987678641045399, 0.7552073966613896 ], [ -1.6644750448256134, -2.1983053960453978, -6.307625026661389 ], [ -6.438700134683654, -8.732369764819552, -3.6288960899458074 ], [ -0.6725738953163469, -17.521743009819552, -1.9235215400541927 ], [ -6.815950488316794, -8.80876980966453, -0.010093499955945884 ], [ -0.2953235416832063, -0.0193965646645309, -5.542324130044054 ], [ -2.150022363842254, -8.046955805703174, -6.206624701084531 ], [ -4.961251666157747, -16.836329050703174, 0.6542070710845309 ], [ -7.075160685537037, -14.925895668202525, 0.7355724765682667 ], [ -0.0361133444629635, -6.136522423202524, -6.287990106568266 ], [ -3.1804506665751426, -12.081751696588615, -5.724863387032373 ], [ -3.9308233634248575, -3.292378451588614, 0.1724457570323732 ], [ -5.11655486146057, -1.5191828702977894, -5.388109680977517 ], [ -1.9947191685394303, -10.308556115297788, -0.1643079490224829 ], [ -2.3530571674002867, -11.504726706242389, -2.6048484180037046 ], [ -4.758216862599713, -2.7153534612423904, -2.9475692119962966 ], [ -5.606937170521641, -10.459643507717225, -1.7435284313118953 ], [ -1.5043368594783593, -1.6702702627172255, -3.808889198688105 ], [ -2.9299287912649756, -14.702711508078862, -4.06261672939931 ], [ -4.181345238735024, -5.913338263078861, -1.4898009006006898 ], [ -6.759420812577242, -4.491060342256776, -1.99126305958008 ], [ -0.3518532174227579, -13.280433587256777, -3.5611545704199203 ], [ -0.4243611810625113, -11.196311993761961, -5.402628010991047 ], [ -6.68691284893749, -2.406938748761963, -0.14978961900895316 ], [ -7.013406670136213, -14.967322796905647, -4.06767289125844 ], [ -0.0978673598637873, -6.177949551905647, -1.4847447387415598 ], [ -4.93255787953757, -10.874443915017808, -4.182184808891217 ], [ -2.178716150462431, -2.0850706700178083, -1.3702328211087846 ], [ -4.999931544143114, -16.70287894199955, -4.155954836310705 ], [ -2.1113424858568863, -7.913505696999549, -1.3964627936892957 ], [ -5.527105445548315, -13.224242245164167, -5.358226653862313 ], [ -1.5841685844516844, -4.434869000164166, -0.1941909761376871 ], [ -4.272767139331019, -7.140818007821872, -4.483715182355431 ], [ -2.8385068906689814, -15.93019125282187, -1.0687024476445681 ], [ -4.462475086881288, -13.365040445688077, -1.4530898923926918 ], [ -2.6487989431187122, -4.575667200688076, -4.099327737607307 ], [ -6.137751180589428, -15.973109410802277, -1.8075689621396445 ], [ -0.9735228494105738, -7.183736165802277, -3.744848667860356 ], [ -5.996136272327997, -4.235017286044147, -5.610270579203558 ], [ -1.115137757672003, -13.024390531044148, 0.05785294920355727 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "Ca", "Ca", "Al", "Al", "Al", "Al", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2019-01-12 16:01:30
[ 0.05, 0.025, 0.25, 0.525, 0.15 ]
[ [ 1.21259373, 0, 0.16497163 ], [ 0, 0.11015956, 0 ], [ 0.16497168, 0, -1.00561371 ] ]
-535.815428
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.03741092, 0.02728589, -0.00553588 ], [ 0.03741092, 0.02728589, 0.00553588 ], [ 0.00726114, 0.00983491, -0.00220348 ], [ -0.00726114, 0.00983491, 0.00220348 ], [ 0.0071921, -0.00797464, -0.00897604 ], [ -0.0071921, -0.00797464, 0.00897604 ], [ -0.02319891, 0.00421461, 0.0064805 ], [ 0.02319891, 0.00421461, -0.0064805 ], [ 0.02995752, 0.03449032, 0.0096866 ], [ -0.02995752, 0.03449032, -0.0096866 ], [ -0.01302735, -0.02364457, -0.00011287 ], [ 0.01302735, -0.02364457, 0.00011287 ], [ 0.0025662, 0.01181823, -0.01354743 ], [ -0.0025662, 0.01181823, 0.01354743 ], [ -0.01681898, -0.01596327, 0.0365587 ], [ 0.01681898, -0.01596327, -0.0365587 ], [ -0.02543218, 0.03096569, -0.01365088 ], [ 0.02543218, 0.03096569, 0.01365088 ], [ -0.05312791, 0.0299296, -0.01759428 ], [ 0.05312791, 0.0299296, 0.01759428 ], [ -0.02359972, 0.0299561, 0.04008024 ], [ 0.02359972, 0.0299561, -0.04008024 ], [ -0.00354871, -0.05275159, -0.01788025 ], [ 0.00354871, -0.05275159, 0.01788025 ], [ 0.06016386, -0.05659592, -0.00360896 ], [ -0.06016386, -0.05659592, 0.00360896 ], [ -0.0779151, -0.06892102, -0.05196446 ], [ 0.0779151, -0.06892102, 0.05196446 ], [ 0.08335037, 0.0411485, 0.06746655 ], [ -0.08335037, 0.0411485, -0.06746655 ], [ -0.1274209, 0.03390384, 0.00282835 ], [ 0.1274209, 0.03390384, -0.00282835 ], [ 0.0629991, -0.05506699, -0.04755463 ], [ -0.0629991, -0.05506699, 0.04755463 ], [ 0.0231033, -0.02084738, 0.13826723 ], [ -0.0231033, -0.02084738, -0.13826723 ], [ 0.0701151, 0.05748788, -0.02046744 ], [ -0.0701151, 0.05748788, 0.02046744 ], [ 0.02582097, 0.00306918, -0.00481238 ], [ -0.02582097, 0.00306918, 0.00481238 ], [ -0.04094461, 0.05404967, 0.03713444 ], [ 0.04094461, 0.05404967, -0.03713444 ], [ 0.0028092, -0.01766119, -0.00037773 ], [ -0.0028092, -0.01766119, 0.00037773 ], [ 0.04479754, -0.0203792, 0.0090512 ], [ -0.04479754, -0.0203792, -0.0090512 ], [ -0.0324311, -0.06449529, 0.03034726 ], [ 0.0324311, -0.06449529, -0.03034726 ], [ 0.02443337, -0.00961612, 0.02165087 ], [ -0.02443337, -0.00961612, -0.02165087 ], [ -0.00070879, -0.00793967, -0.04572546 ], [ 0.00070879, -0.00793967, 0.04572546 ], [ 0.00203577, -0.03457932, 0.02509626 ], [ -0.00203577, -0.03457932, -0.02509626 ], [ 0.08571132, 0.04257258, 0.11626098 ], [ -0.08571132, 0.04257258, -0.11626098 ], [ 0.00800434, -0.00912302, 0.03645109 ], [ -0.00800434, -0.00912302, -0.03645109 ], [ 0.02640203, 0.11827697, -0.07106747 ], [ -0.02640203, 0.11827697, 0.07106747 ], [ 0.05624891, -0.05601314, 0.08652778 ], [ -0.05624891, -0.05601314, -0.08652778 ], [ -0.00905819, -0.02062345, -0.00967377 ], [ 0.00905819, -0.02062345, 0.00967377 ], [ -0.0171351, 0.01923801, -0.00610691 ], [ 0.0171351, 0.01923801, 0.00610691 ], [ 0.00396451, -0.04287523, 0.01551935 ], [ -0.00396451, -0.04287523, -0.01551935 ], [ -0.00407122, -0.02535521, -0.04670684 ], [ 0.00407122, -0.02535521, 0.04670684 ], [ -0.00081005, -0.00020934, -0.01983327 ], [ 0.00081005, -0.00020934, 0.01983327 ], [ 0.00905062, 0.02594456, 0.03625854 ], [ -0.00905062, 0.02594456, -0.03625854 ], [ 0.06587336, 0.06346616, 0.07317567 ], [ -0.06587336, 0.06346616, -0.07317567 ], [ -0.0366358, -0.03378737, -0.01359838 ], [ 0.0366358, -0.03378737, 0.01359838 ], [ 0.03860798, 0.00677026, -0.01503367 ], [ -0.03860798, 0.00677026, 0.01503367 ] ]
0
-0.127542
pbe
true
cccad48ab1744b1cf09e729ad9c9ef73_4_Ca2Al4Si12H20O42
[ "Cl", "H", "Ni" ]
11
A8B2C
Cl8H2Ni
Ni1 H2 Cl8
3
[ 1, 1, 1 ]
3
[ [ 5.11896934, 4.41122879, -0.48041574 ], [ -5.11896934, 4.41122879, -0.48041574 ], [ 0, 0.11029863, 5.72150737 ] ]
agm005899210
[ [ 0, 0, 0 ], [ 1.0030832462766313e-16, 2.032543157619494, 2.2210523928453427 ], [ 2.0170094463194347e-16, 6.900213052380507, 2.539623497154658 ], [ 3.595527412595525, 3.48844532445828, 4.006768443178753 ], [ 3.5955274125955254, 5.444310885541721, 0.7539074468212469 ], [ -4.559957782779662e-17, 1.8629939385379233, 4.3029593676955455 ], [ -3.4365086506778664e-17, 7.069762271462077, 0.4577165223044556 ], [ -3.5955274125955254, 3.48844532445828, 4.006768443178753 ], [ -3.5955274125955254, 5.444310885541721, 0.7539074468212469 ], [ 4.365219619527635e-17, 3.6076941831362204, 1.7023888563033458 ], [ -2.0358152486442693e-16, 5.325062026863779, 3.0582870336966548 ] ]
[{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}]
[ "Ni", "H", "H", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]
2023-11-16 06:57:59
[ 0.7272727272727273, 0.18181818181818182, 0.09090909090909091 ]
[ [ -0.09139538, 0, 0 ], [ 0, -0.23451987, -0.04234629 ], [ 0, -0.0423462, -0.29089752 ] ]
-27.391417
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, -0.00030744, 0.00426862 ], [ 0, 0.00030744, -0.00426862 ], [ 0.00176447, 0.00132057, -0.00429203 ], [ 0.00176447, -0.00132057, 0.00429203 ], [ 0, 0.0031057, 0.00264686 ], [ 0, -0.0031057, -0.00264686 ], [ -0.00176447, 0.00132057, -0.00429203 ], [ -0.00176447, -0.00132057, 0.00429203 ], [ 0, 0.0020448, 0.00142033 ], [ 0, -0.0020448, -0.00142033 ] ]
0
-0.607802
pbe
true
11b7d448a916fc2fbd3d6737e34e27f9_12_Ni1H2Cl8
[ "Al", "Cl", "I", "Nb", "Rh" ]
5
ABCDE
AlClINbRh
Nb1 Al1 Rh1 I1 Cl1
5
[ 1, 1, 1 ]
3
[ [ 3.23688735, 0, 0 ], [ 0, 3.23688735, 0 ], [ 0, 0, 10.03262277 ] ]
agm002128752
[ [ 1.618443675, 1.618443675, 1.819432191535932 ], [ 0, 0, 3.564246550567533 ], [ 1.618443675, 1.618443675, 5.330917780913402 ], [ 0, 0, 6.635423000297163 ], [ 0, 0, 8.766201687629842 ] ]
[{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}]
[ "I", "Nb", "Rh", "Al", "Cl" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.2, 0.2, 0.2 ]
[ [ 2.4640665, 0, 0 ], [ 0, 2.4640665, 0 ], [ 0, 0, 2.263604 ] ]
-26.921711
[ 0.001, 0.004, 0.037, 0, 0 ]
[ [ 0, 0, -0.0039747 ], [ 0, 0, 0.00305306 ], [ 0, 0, -0.0045894 ], [ 0, 0, 0.0082738 ], [ 0, 0, -0.00276276 ] ]
0.045396
3.202742
pbe
true
0861c00fe2660eaa63332184099da2a7_99_Nb1Al1Rh1I1Cl1
[ "Cl", "Hf", "Sb" ]
11
A7B3C
Cl7Hf3Sb
Hf3 Sb1 Cl7
3
[ 1, 1, 1 ]
3
[ [ 7.37273063, 0, 0 ], [ -3.68636531, 6.38497202, 0 ], [ 0, 0, 18.61199671 ] ]
agm2000134603
[ [ -3.3530319794685784e-8, 4.256648034616574, 7.218461914409032 ], [ 1.670105008411526, 5.220883714726862, 9.282740803911183 ], [ -1.6701050739620011, 5.220883714726862, 9.282740803911183 ], [ 1.8231692135133047e-9, 2.3281767382457166, 9.282740803911183 ], [ 0, 0, 10.744920669245001 ], [ -1.778300966562274, 3.229945427696656, 10.830458614324654 ], [ 1.7783010453482488, 3.229945427696656, 10.830458428204688 ], [ 7.866863840416471e-8, 6.310053056907248, 10.830458428204688 ], [ 1.7779906147995974, 1.0265233169055956, 8.02100041758614 ], [ 5.594740016808121, 1.0265233169055956, 8.02100041758614 ], [ 3.6863653183922827, 4.331925258489369, 8.02100041758614 ] ]
[{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}]
[ "Sb", "Hf", "Hf", "Hf", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]
2023-11-16 06:57:59
[ 0.6363636363636364, 0.2727272727272727, 0.09090909090909091 ]
[ [ -0.0615202, 0, 0 ], [ 0, -0.0615202, 0 ], [ 0, 0, -0.3160353 ] ]
-62.651626
[ 0.054, 0.424, 0.424, 0.424, -0.001, -0.001, -0.001, -0.001, 0.003, 0.003, 0.003 ]
[ [ 0, 0, 0.00703075 ], [ 0.0024136, 0.00139349, 0.00088513 ], [ -0.0024136, 0.00139349, 0.00088513 ], [ 0, -0.00278698, 0.00088513 ], [ 0, 0, -0.00635879 ], [ 0.00342486, 0.00197735, -0.00658208 ], [ -0.00342486, 0.00197735, -0.00658208 ], [ 0, -0.00395469, -0.00658208 ], [ -0.00154517, -0.0008921, 0.00547296 ], [ 0.00154517, -0.0008921, 0.00547296 ], [ 0, 0.00178421, 0.00547296 ] ]
2.07349
5.339745
pbe
true
63bccd449d1c3249133a8fb48c73237b_156_Hf3Sb1Cl7
[ "Cl", "Hg", "Mg" ]
4
A2BC
ClHg2Mg
Mg1 Hg2 Cl1
3
[ 1, 1, 1 ]
3
[ [ 3.50050828, -0.02711521, 0 ], [ -1.4011205, 3.20798297, 0 ], [ 0, 0, 9.78683375 ] ]
agm003984213
[ [ 1.04969389, 1.5904338800000002, 6.503275766123462 ], [ 0, 0, 0.3153967680011 ], [ 1.04969389, 1.5904338800000002, 2.8750629811451875 ], [ 0, 0, 4.986515011861913 ] ]
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]
[ "Cl", "Hg", "Hg", "Mg" ]
2023-11-16 06:57:59
[ 0.25, 0.5, 0.25 ]
[ [ 2.9819508, -0.23941156, 0 ], [ -0.23941156, 2.7772212, 0 ], [ 0, 0, 2.6195483 ] ]
-6.113442
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0.00067238 ], [ 0, 0, 0.00273452 ], [ 0, 0, 0.00532634 ], [ 0, 0, -0.00873324 ] ]
-0.000006
1.31367
pbe
true
eb3d63eaa44003a47e125bc1271b0530_35_Mg1Hg2Cl1
[ "Cl", "Hg", "Sn" ]
80
A12B5C3
Cl3Hg12Sn5
Sn20 Hg48 Cl12
3
[ 1, 1, 1 ]
3
[ [ 15.2565167, 0, 0 ], [ -5.08550557, 14.38398189, 0 ], [ -5.08550557, -7.19199095, 12.45689372 ] ]
agm001819248
[ [ 8.899634740000002, 4.49499434, 1.557111715 ], [ 8.89963473875, 9.888987548749999, 1.557111715 ], [ -1.271376396249999, 6.292992073749999, 7.785558575 ], [ 1.2713763900000004, -0.8989988700000001, 4.6713351450000005 ], [ 11.44238752375, -1.2500001034254637e-9, 3.11422343 ], [ 1.271376388750001, 7.191990943749999, 3.11422343 ], [ 3.8141291712500003, -3.750000532320996e-9, 9.342670290000001 ], [ -6.356881963749999, 7.191990941249999, 9.342670290000001 ], [ 3.814129170000002, 8.09098981, 7.785558575 ], [ 6.35688195625, 0.8989988662499998, 4.6713351450000005 ], [ -3.8141291787499996, -2.69699660875, 10.899782005 ], [ -3.8141291799999992, 2.696996599999999, 10.899782005 ], [ -1.2713763937499998, 3.5959954712499993, 3.11422343 ], [ -2.542752785, 7.191990945, 0 ], [ 0, 0, 0 ], [ 3.814129173750001, 2.6969966037499997, 1.557111715 ], [ 5.085505565, -3.595995475, 6.22844686 ], [ 5.085505565, 7.191990945, 0 ], [ -3.8141291787499996, 8.09098981125, 4.6713351450000005 ], [ 6.356881955000002, -4.494994345, 10.899782005 ], [ 6.356881955, 6.292992074999999, 4.6713351450000005 ], [ 1.2713763887500005, -3.59599547625, 9.342670290000001 ], [ 3.814129171250001, 10.78798641625, 3.11422343 ], [ 2.5427527800000003, 3.5959954699999996, 6.22844686 ], [ 7.62825835, 0, 0 ], [ -2.542752785, -3.595995475, 6.22844686 ], [ -1.2713763949999994, 0.8989988649999995, 7.785558575 ], [ -1.2713763949999994, 11.686985284999999, 1.557111715 ], [ -5.08550557, 3.5959954699999996, 6.22844686 ], [ 8.899634738749999, -0.8989988712500002, 7.785558575 ], [ 1.2713763862500005, 4.494994336249999, 10.899782005 ], [ 6.356881953749999, 3.595995468749999, 9.342670290000001 ], [ 10.280721659881232, 1.0716146337304813, 0.45957878216563164 ], [ -0.1097104793951108, 4.52980975969128, 5.530190630797864 ], [ 11.185085046323337, 3.820697505216974, 3.523581746857703 ], [ 6.614184433676662, 2.4548329192038842, 1.1578348867988304 ], [ 2.4165792496540552, 5.422988004523183, 8.473733190976667 ], [ 10.94920093931163, 6.701951120118227, 2.2452863309766657 ], [ -1.014073919151956, 8.557855530083616, 4.681416633656533 ], [ -4.071431502040968, 11.92914896986664, 1.1578348867988304 ], [ 0.12617367610866895, 8.96099387867437, 8.473733190976667 ], [ 6.85006848803087, 7.682030911919148, 2.2452863309766657 ], [ 7.518547820118768, 3.7337958868885823, 5.07061197320117 ], [ 7.518547870604888, 13.312367112060764, 0.45957878216563164 ], [ -4.959332041825433, 6.453966739597086, 6.6880256421656314 ], [ 3.3209426915822786, 5.492535782380062, 1.547030226343467 ], [ -4.975794993334238, 10.650185855201071, 5.07061197320117 ], [ 2.4330422033342387, -2.6621813297090755, 6.926703089202136 ], [ -0.12617353034594614, 1.030978733271458, 2.704865113142297 ], [ 3.32094258931163, 9.381485858779358, 0.698256229202136 ], [ 6.614184430848043, 10.563284381954404, 3.523581746857703 ], [ -0.7781899115822786, 5.002495886820285, 0.698256229202136 ], [ -2.6689263181745657, 8.222969675442837, 9.752028606857703 ], [ 3.556826847959031, 5.826126356158291, 4.681416633656533 ], [ 7.502084663891331, 7.9300151450339795, 6.6880256421656314 ], [ 5.863695421969131, -1.6994550225382115, 10.909863493656532 ], [ 1.52867871204097, 1.3658645838417087, 7.775477086343467 ], [ -2.416579103891331, -0.7380242050339791, 5.768868077834369 ], [ -0.7781898619691296, 8.891445962538212, 1.547030226343467 ], [ -1.5286788708480425, -3.3712934419544056, 8.933311973142297 ], [ 7.754431878174567, -1.0309787354428377, 2.704865113142297 ], [ 5.86369547158228, 2.1894950531797144, 11.758637490797863 ], [ 1.7645629706883708, -2.189494918779357, 11.758637490797863 ], [ 2.6524633566657623, 9.854172269709075, 5.530190630797864 ], [ 5.211679090345946, 6.161012206728542, 9.752028606857703 ], [ 10.061300553334238, -3.4581949152010725, 7.386281746798831 ], [ 10.044837601825433, 0.7380242004029147, 5.768868077834369 ], [ -2.4330423106048875, -6.120376172060765, 11.99731493783437 ], [ 1.7645628684177233, 1.6994551576199382, 10.909863493656532 ], [ 4.959331883891332, -1.7690029386743724, 3.9831605290233347 ], [ -1.764562928030869, -0.49003997191914844, 10.211607389023333 ], [ -2.433042260118767, 3.458195053111416, 7.386281746798831 ], [ 9.156937062040969, -4.737158029866642, 11.299058833201169 ], [ 6.099579479151958, -1.3658645900836175, 7.775477086343467 ], [ -1.5286788736766614, 4.737158020796115, 11.299058833201169 ], [ -5.863695379311629, 0.4900398198817741, 10.211607389023333 ], [ 2.668926310345946, 1.769002935476817, 3.9831605290233347 ], [ -6.099579486323337, 3.371293434783026, 8.933311973142297 ], [ 5.195216039395112, 2.6621811803087176, 6.926703089202136 ], [ -5.195216099881231, 6.120376306269518, 11.99731493783437 ] ]
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg" ]
2023-11-16 06:57:59
[ 0.15, 0.6, 0.25 ]
[ [ 3.3004527, 0, 0 ], [ 0, 3.3004527, 0 ], [ 0, 0, 3.3004527 ] ]
-116.066347
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.0016903, -0.00279314, 0.00045956 ], [ -0.0016903, -0.00099858, 0.00264871 ], [ -0.00112849, 0.00299177, -0.00080359 ], [ 0.00112849, 0.00219182, -0.00218915 ], [ 0.00319683, 0.00072928, 0.00034404 ], [ 0.00037804, -0.00325709, 0.00034404 ], [ 0.00112849, 0.00079995, -0.00299274 ], [ -0.00112849, -0.00219182, -0.00218915 ], [ -0.00319683, -0.00072928, 0.00034404 ], [ -0.00037804, 0.00325709, 0.00034404 ], [ -0.0016903, -0.00179456, 0.00218915 ], [ -0.0016903, 0.00279314, 0.00045956 ], [ -0.00319683, 0.00066258, 0.00045956 ], [ 0.00037804, 0.0013306, 0.00299274 ], [ 0.0016903, 0.00179456, 0.00218915 ], [ -0.0016903, -0.00099858, -0.00264871 ], [ 0.00319683, -0.0000667, 0.00080359 ], [ 0.00037804, 0.00192649, -0.00264871 ], [ 0.00112849, -0.00299177, -0.00080359 ], [ -0.00037804, -0.00192649, -0.00264871 ], [ 0.00319683, -0.0000667, -0.00080359 ], [ -0.00112849, -0.00079995, -0.00299274 ], [ 0.00319683, -0.00066258, 0.00045956 ], [ 0.00037804, 0.0013306, -0.00299274 ], [ 0.00112849, 0.00079995, 0.00299274 ], [ -0.00319683, 0.00066258, -0.00045956 ], [ -0.00037804, -0.0013306, 0.00299274 ], [ -0.00112849, 0.00299177, 0.00080359 ], [ -0.00319683, 0.0000667, 0.00080359 ], [ 0.00037804, 0.00192649, 0.00264871 ], [ -0.00037804, -0.00192649, 0.00264871 ], [ 0.0016903, 0.00099858, 0.00264871 ], [ -0.00319683, 0.0000667, -0.00080359 ], [ -0.0016903, -0.00179456, -0.00218915 ], [ 0.00319683, -0.00066258, -0.00045956 ], [ 0.0016903, -0.00279314, -0.00045956 ], [ -0.00037804, -0.0013306, -0.00299274 ], [ 0.00319683, 0.00072928, -0.00034404 ], [ 0.00037804, -0.00325709, -0.00034404 ], [ 0.0016903, 0.00179456, -0.00218915 ], [ 0.00112849, 0.00219182, 0.00218915 ], [ -0.00112849, -0.00079995, 0.00299274 ], [ -0.00112849, -0.00219182, 0.00218915 ], [ -0.00037804, 0.00325709, -0.00034404 ], [ -0.00319683, -0.00072928, -0.00034404 ], [ 0.00112849, -0.00299177, 0.00080359 ], [ 0.0016903, 0.00099858, -0.00264871 ], [ -0.0016903, 0.00279314, -0.00045956 ] ]
-0
28.703548
pbe
true
3f5d0a09ceb7d9ac9467e80b8022e292_230_Sn20Hg48Cl12
[ "Cl", "Hg", "Tl" ]
80
A12B5C3
Cl3Hg5Tl12
Tl48 Hg20 Cl12
3
[ 1, 1, 1 ]
3
[ [ 15.95936781, 0, 0 ], [ -5.31978927, 15.04663627, 0 ], [ -5.31978927, -7.52331813, 13.03076925 ] ]
agm001257434
[ [ 9.309631222499998, 4.702073835, 1.62884615625 ], [ 9.309631222499998, 10.344562436250001, 1.62884615625 ], [ -1.3299473175000007, 6.5829033712500005, 8.14423078125 ], [ 1.3299473174999998, -0.9404147649999999, 4.88653846875 ], [ 11.969525857499999, 1.2500001034254637e-9, 3.2576923125 ], [ 1.3299473174999992, 7.5233181362499995, 3.2576923125 ], [ 3.9898419525, 3.750000310276391e-9, 9.7730769375 ], [ -6.6497365875000005, 7.523318138750001, 9.7730769375 ], [ 3.9898419524999986, 8.463732905, 8.14423078125 ], [ 6.6497365875, 0.9404147687500002, 4.88653846875 ], [ -3.9898419525000004, -2.8212442962499997, 11.40192309375 ], [ -3.9898419525000004, 2.8212443049999996, 11.40192309375 ], [ -1.3299473175000003, 3.7616590687500002, 3.2576923125 ], [ -2.659894635, 7.523318135, 0 ], [ 0, 0, 0 ], [ 3.989841952499999, 2.82124430125, 1.62884615625 ], [ 5.319789269999999, -3.761659065, 6.515384625 ], [ 5.319789269999999, 7.523318135, 0 ], [ -3.9898419525000004, 8.46373290375, 4.88653846875 ], [ 6.649736587499999, -4.70207383, 11.40192309375 ], [ 6.649736587499998, 6.5829033699999995, 4.88653846875 ], [ 1.3299473174999992, -3.76165906375, 9.7730769375 ], [ 3.9898419525, 11.284977203750001, 3.2576923125 ], [ 2.6598946349999992, 3.7616590700000003, 6.515384625 ], [ 7.979683905, 0, 0 ], [ -2.659894635, -3.761659065, 6.515384625 ], [ -1.3299473175000003, 0.9404147700000003, 8.14423078125 ], [ -1.3299473175000003, 12.22539197, 1.62884615625 ], [ -5.31978927, 3.7616590700000003, 6.515384625 ], [ 9.309631222499998, -0.9404147637499998, 8.14423078125 ], [ 1.3299473175000003, 4.7020738387500005, 11.40192309375 ], [ 6.649736587499999, 3.7616590712499995, 9.7730769375 ], [ 10.384494325316144, 1.8843387105801719, 0.83209853476647 ], [ 0.2550842146838554, 5.42444689429673, 5.29954870012875 ], [ 11.650062191445315, 3.084809157625764, 3.5918541409931555 ], [ 6.969200253554684, 2.193426713305037, 2.0479344596377205 ], [ 1.6849265350959168, 5.929972495988009, 8.606816574240376 ], [ 10.93017830622509, 7.719755733966416, 2.091431949240375 ], [ -1.0104836514453168, 8.414700580892342, 5.639788600630875 ], [ -4.309305618554684, 12.853209558266578, 2.0479344596377205 ], [ 0.9749680999040827, 9.116663780616987, 8.606816574240376 ], [ 7.689084138774913, 7.326880537638582, 2.091431949240375 ], [ 8.234768119683855, 3.9832099547118287, 4.467450165362281 ], [ 8.234768119683855, 13.162297560058393, 0.83209853476647 ], [ -4.3448211700959165, 6.657048981424687, 7.347483159766471 ], [ 2.9504944012250887, 5.613866137741365, 0.8755960243691251 ], [ -5.574873484683857, 11.063426318716557, 4.467450165362281 ], [ 2.9149788496838553, -2.0988712397702205, 7.73122054987125 ], [ -0.9749680999040838, 0.7270764870416726, 2.9235304840068452 ], [ 2.950494401225088, 9.236332534897215, 1.21583592487125 ], [ 6.969200253554683, 11.961827115130676, 3.5918541409931555 ], [ -0.2905997662250887, 5.810303736035836, 1.21583592487125 ], [ -3.634862734904084, 8.250394624798114, 10.107238765993156 ], [ 3.6703782864453154, 6.6319356934357145, 5.639788600630875 ], [ 7.004715805095916, 8.389587294213879, 7.347483159766471 ], [ 5.610389036225088, -1.90945199293058, 12.155173225630875 ], [ 1.6494109835546829, 0.8913824465642868, 7.3909806493691255 ], [ -1.6849265350959162, -0.8662691542138777, 5.68328609023353 ], [ -0.29059976622508904, 9.43277013293058, 0.8755960243691251 ], [ -1.6494109835546846, -4.438508975130677, 9.438915109006846 ], [ 8.954652004904084, -0.7270764847981134, 2.9235304840068452 ], [ 5.610389036225088, 1.7130144039641664, 11.81493332512875 ], [ 2.369294868774911, -1.7130143948972156, 11.81493332512875 ], [ 2.404810420316144, 9.622189379770221, 5.29954870012875 ], [ 6.294757369904083, 6.7962416529583285, 10.107238765993156 ], [ 10.894662754683855, -3.5401081787165567, 8.56331908463772 ], [ 9.664610440095915, 0.8662691585753141, 5.68328609023353 ], [ -2.9149788496838567, -5.6389794200583925, 12.198670715233531 ], [ 2.3692948687749107, 1.909452002258636, 12.155173225630875 ], [ 4.344821170095916, -1.593345640616986, 4.423952675759625 ], [ -2.3692948687749116, 0.19643760236142102, 10.939337300759625 ], [ -2.9149788496838567, 3.540108185288172, 8.56331908463772 ], [ 9.629094888554684, -5.329891418266578, 10.982834790362281 ], [ 6.330272921445316, -0.8913824408923412, 7.3909806493691255 ], [ -1.6494109835546844, 5.329891426694964, 10.982834790362281 ], [ -5.610389036225088, -0.19643759396641483, 10.939337300759625 ], [ 3.6348627349040834, 1.5933456440119917, 4.423952675759625 ], [ -6.330272921445316, 4.438508982374237, 9.438915109006846 ], [ 5.064705055316144, 2.098871245703272, 7.73122054987125 ], [ -5.064705055316145, 5.6389794294198285, 12.198670715233531 ] ]
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
[ "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl" ]
2023-11-16 06:57:59
[ 0.15, 0.25, 0.6 ]
[ [ 3.276082, 0, 0 ], [ 0, 3.276082, 0 ], [ 0, 0, 3.276082 ] ]
-148.398047
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00076076, 0.00167055, 0.00305636 ], [ 0.00076076, 0.00348215, 0.00008144 ], [ -0.00196159, -0.00263304, -0.00138926 ], [ 0.00196159, -0.00011338, 0.00297491 ], [ -0.00182859, 0.00256668, -0.00166709 ], [ -0.00302942, 0.00086845, -0.00166709 ], [ 0.00196159, -0.00251966, 0.00158565 ], [ -0.00196159, 0.00011338, 0.00297491 ], [ 0.00182859, -0.00256668, -0.00166709 ], [ 0.00302942, -0.00086845, -0.00166709 ], [ 0.00076076, -0.00181161, -0.00297491 ], [ 0.00076076, -0.00167055, 0.00305636 ], [ 0.00182859, -0.0001604, 0.00305636 ], [ -0.00302942, 0.00100952, -0.00158565 ], [ -0.00076076, 0.00181161, -0.00297491 ], [ 0.00076076, 0.00348215, -0.00008144 ], [ -0.00182859, -0.00272708, 0.00138926 ], [ -0.00302942, -0.00187797, -0.00008144 ], [ 0.00196159, 0.00263304, -0.00138926 ], [ 0.00302942, 0.00187797, -0.00008144 ], [ -0.00182859, -0.00272708, -0.00138926 ], [ -0.00196159, 0.00251966, 0.00158565 ], [ -0.00182859, 0.0001604, 0.00305636 ], [ -0.00302942, 0.00100952, 0.00158565 ], [ 0.00196159, -0.00251966, -0.00158565 ], [ 0.00182859, -0.0001604, -0.00305636 ], [ 0.00302942, -0.00100952, -0.00158565 ], [ -0.00196159, -0.00263304, 0.00138926 ], [ 0.00182859, 0.00272708, 0.00138926 ], [ -0.00302942, -0.00187797, 0.00008144 ], [ 0.00302942, 0.00187797, 0.00008144 ], [ -0.00076076, -0.00348215, 0.00008144 ], [ 0.00182859, 0.00272708, -0.00138926 ], [ 0.00076076, -0.00181161, 0.00297491 ], [ -0.00182859, 0.0001604, -0.00305636 ], [ -0.00076076, 0.00167055, -0.00305636 ], [ 0.00302942, -0.00100952, 0.00158565 ], [ -0.00182859, 0.00256668, 0.00166709 ], [ -0.00302942, 0.00086845, 0.00166709 ], [ -0.00076076, 0.00181161, 0.00297491 ], [ 0.00196159, -0.00011338, -0.00297491 ], [ -0.00196159, 0.00251966, -0.00158565 ], [ -0.00196159, 0.00011338, -0.00297491 ], [ 0.00302942, -0.00086845, 0.00166709 ], [ 0.00182859, -0.00256668, 0.00166709 ], [ 0.00196159, 0.00263304, 0.00138926 ], [ -0.00076076, -0.00348215, -0.00008144 ], [ 0.00076076, -0.00167055, -0.00305636 ] ]
-0.000001
51.752052
pbe
true
3cc541b0fed4495eb8781330d82442ce_230_Tl48Hg20Cl12
[ "Al", "Cr", "Cu", "O", "Sr" ]
26
A7B2C2DE
AlCrCu2O7Sr2
Al2 Cr2 Cu4 O14 Sr4
5
[ 1, 1, 1 ]
3
[ [ 5.24496237, 0.03119683, -1.2164208 ], [ -0.25704226, 5.35129043, -1.25141177 ], [ 0.02552172, -0.02462393, 12.11531872 ] ]
mp-1043752
[ [ 1.7391722311562345, 1.8048353491049904, 7.764341569167389 ], [ 3.174258764955581, 3.5551742024745803, 1.915373740851196 ], [ 4.235583025945439, 4.675813664221401, 6.479503671405997 ], [ 0.6762736279743126, 0.6790715010137512, 3.192211192092814 ], [ 4.933415247337196, 5.37056547215157, -2.4457995549215568 ], [ 2.4351530409728714, 2.6816825046281023, -1.2159024099441527 ], [ 1.2834792278111478, 3.6918901420343544, 4.858936241061542 ], [ 4.021098960746154, 1.7428310473699633, 4.706809550924182 ], [ 4.792215756177787, 2.389790547178091, 9.0784998107874 ], [ 0.08866668611731816, 2.96030229749987, 0.6397715890557543 ], [ 2.0386001869091532, 5.020700717040722, 9.040989130376682 ], [ 2.8327813254727694, 0.3210127801891588, 0.6249888729461902 ], [ 0.5426698971961473, 1.9325477404790734, 5.458368020648877 ], [ 3.274927373054008, 3.4100149640884694, 4.472344404127263 ], [ 1.2916090261077229, 1.4251436773576427, 10.170385643206497 ], [ 1.7053469190366481, 3.919060083728322, -0.05419307359353682 ], [ 3.949460902648941, 0.6622601767982551, 9.75301978650525 ], [ 4.298140537243459, 4.715046539373998, -0.8389595523454101 ], [ 3.04171829035432, 3.294024526231153, 9.26674339192991 ], [ 3.664143640382823, 2.0568505420427456, 0.010045543795867916 ], [ 0.38058262607113863, 4.09314121850998, 9.672298416153396 ], [ 1.078272592579008, 1.2190976373504345, 0.8039783718719431 ], [ 1.353429426931845, 4.641619370362097, 6.439477803233151 ], [ 3.325595361643247, 0.7226095432888886, 3.4058348265836123 ], [ 4.049187441356682, 1.4815234923667049, 6.4805740566757315 ], [ 0.5688026420071282, 3.8220193076443922, 3.161480128149848 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]
[ "Sr", "Sr", "Sr", "Sr", "Al", "Al", "Cr", "Cr", "Cu", "Cu", "Cu", "Cu", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2017-12-04 08:08:57
[ 0.07692307692307693, 0.07692307692307693, 0.15384615384615385, 0.5384615384615384, 0.15384615384615385 ]
[]
-164.240892
[ 0.004, 0.004, 0.004, 0.004, 0, 0, 2.976, 2.164, -0.107, 0.165, 0.154, -0.115, -0.049, -0.022, 0.008, 0.008, 0.008, 0.008, 0.008, 0.007, 0.007, 0.008, -0.056, -0.038, -0.036, -0.056 ]
[]
5.058
4.382523
pbe
true
689b6371f4568f6643836e4c4f1a05e6_1_Sr4Al2Cr2Cu4O14
[ "Al", "Cu", "Mn", "O", "Sr" ]
26
A7B2C2DE
AlCu2MnO7Sr2
Al2 Cu4 Mn2 O14 Sr4
5
[ 1, 1, 1 ]
3
[ [ 5.1910051, 0.00209319, -1.19202296 ], [ -0.27822145, 5.17432894, -1.20423385 ], [ 0.10041128, 0.12958657, 12.26150665 ] ]
mp-1042903
[ [ 1.6761572039145944, 1.853854487339392, 7.815386311377327 ], [ 3.121856407346217, 3.4029725794505046, 2.0907174858369633 ], [ 4.130169769948152, 4.51820882115956, 6.602316196798162 ], [ 0.6705784990593445, 0.7604897472463407, 3.3042543718314206 ], [ 1.2370076685470257, 3.6398987878858495, 4.973681512390022 ], [ 3.943235051916657, 1.645895498582875, 4.840972655851837 ], [ 5.207662010620966, 0.18842725064151022, 11.06570949256711 ], [ 2.4712929474854914, 2.690922255741145, 11.07890837651207 ], [ 4.732452179585908, 2.4190492863841326, 9.192528569569705 ], [ 0.08590797156259292, 2.915930392193825, 0.6862243022117929 ], [ 2.00624579486795, 4.972271217706615, 9.198569097181364 ], [ 2.8208697165683088, 0.31218252208319847, 0.700635172955697 ], [ 0.619860631925985, 1.8102734159318055, 5.562138142542457 ], [ 3.123230822250621, 3.473584064557193, 4.581119691194589 ], [ 1.2846776472091748, 1.4937526941150534, 10.355333914299242 ], [ 1.6987445468991285, 3.7888379384241824, -0.0021618674739341836 ], [ 3.9196585903236665, 0.7647342966455558, 9.893330534192193 ], [ 4.242631401437501, 4.554207308388244, -0.8024765053630282 ], [ 3.0109400572796106, 3.316539114038995, 9.446975344902906 ], [ 3.637697541592776, 1.9581955632466386, -0.005143064357294237 ], [ 0.3931313973902606, 4.1081053327221255, 9.888405919331769 ], [ 1.0795185958439235, 1.2244112017455098, 0.7995744796728775 ], [ 1.386437863883959, 4.420567613362603, 6.697101253915684 ], [ 3.3405094455813, 0.8680516835546773, 3.215696924584712 ], [ 4.137692631653044, 1.7259308366518147, 6.728551170500762 ], [ 0.594023929709324, 3.564082248530058, 3.1888363557212034 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]
[ "Sr", "Sr", "Sr", "Sr", "Mn", "Mn", "Al", "Al", "Cu", "Cu", "Cu", "Cu", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2017-12-02 22:03:43
[ 0.07692307692307693, 0.15384615384615385, 0.07692307692307693, 0.5384615384615384, 0.15384615384615385 ]
[]
-163.653327
[ 0.003, 0.003, 0.003, 0.003, 3.868, 3.871, 0, 0, -0.245, 0.236, -0.245, 0.239, -0.017, -0.017, -0.069, 0.071, -0.069, 0.071, -0.074, 0.069, -0.071, 0.071, -0.011, -0.011, -0.012, -0.01 ]
[]
7.657
3.716304
pbe
true
1f9d62aac8503caf01bbec5ca980854a_1_Sr4Mn2Al2Cu4O14
[ "Al", "Cu", "Mo", "O", "Sr" ]
26
A7B2C2DE
AlCu2MoO7Sr2
Sr4 Al2 Cu4 Mo2 O14
5
[ 1, 1, 1 ]
3
[ [ 11.79020365, 3.79406761, -0.01971466 ], [ -11.79020365, 3.79406761, -0.01971466 ], [ 0, 3.76451039, 3.85029138 ] ]
agm005247490
[ [ 2.5381679243036053, 5.663584297049327, 0.09839380715050741 ], [ -2.5929858866640974, 5.790786243350815, 3.7584076603828804 ], [ 2.5929858866640974, 5.790786243350815, 3.7584076603828804 ], [ -2.5381679243036057, 5.663584297049327, 0.09839380715050741 ], [ -5.877314298459355, 5.75672226797835, 0.10407146322330059 ], [ 5.877314298459355, 5.75672226797835, 0.10407146322330059 ], [ 4.599781594273998, 7.661971223161925, 1.9981647818644495 ], [ -4.597070083238571, 3.837662194762204, 2.039268333735648 ], [ 4.597070083238572, 3.837662194762204, 2.039268333735648 ], [ -4.599781594273998, 7.661971223161926, 1.9981647818644495 ], [ 7.199656002704202e-17, 3.2286662842745373, 2.124782085683443 ], [ 1.6831291346116473e-16, 8.04443209567383, 1.5585922544230466 ], [ -2.270754356921572e-16, 6.456378061140487, 0.1144964538769222 ], [ 2.219644663705651e-16, 1.9999148933231488, 0.39033776570376016 ], [ 4.612059087040853, 5.749793614047593, 1.4499664167179722 ], [ -4.670069718647729, 3.328004208880381, 0.09491535771119859 ], [ 4.670069718647729, 3.328004208880381, 0.09491535771119859 ], [ -4.612059087040854, 5.749793614047592, 1.4499664167179722 ], [ -7.14908501221892, 5.749250448804043, 2.6198855029726373 ], [ 7.165132068896751, 4.439253372000116, 0.09794397599321421 ], [ -7.165132068896751, 4.439253372000116, 0.09794397599321421 ], [ 7.149085012218919, 5.749250448804043, 2.6198855029726373 ], [ 1.8440883033950983, 3.8262393347436934, 1.8165144712073127 ], [ -1.833229290029375, 7.5945065933685205, 2.0869313685457542 ], [ 1.8332292900293743, 7.5945065933685205, 2.0869313685457542 ], [ -1.8440883033950979, 3.826239334743693, 1.8165144712073127 ] ]
[{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]
[ "Sr", "Sr", "Sr", "Sr", "Al", "Al", "Cu", "Cu", "Cu", "Cu", "Mo", "Mo", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.07692307692307693, 0.15384615384615385, 0.07692307692307693, 0.5384615384615384, 0.15384615384615385 ]
[ [ 1.113385, 0, 0 ], [ 0, 0.5303816, 0.05052649 ], [ 0, 0.05052647, 0.46458718 ] ]
-161.65264
[ 0.004, 0.003, 0.003, 0.004, 0, 0, -0.079, 0.084, 0.084, -0.079, 0.879, 1.793, 0.03, -0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.033, 0.026, 0.026, 0.033 ]
[ [ 0.00023458, -0.00056145, 0.00256727 ], [ 0.00104849, 0.00036555, 0.00379779 ], [ -0.00104849, 0.00036555, 0.00379779 ], [ -0.00023458, -0.00056145, 0.00256727 ], [ -0.00183859, 0.00026358, -0.00043446 ], [ 0.00183859, 0.00026358, -0.00043446 ], [ -0.01341677, 0.00029236, -0.00011434 ], [ 0.01075336, 0.00068407, -0.00460256 ], [ -0.01075336, 0.00068407, -0.00460256 ], [ 0.01341677, 0.00029236, -0.00011434 ], [ 0, -0.00013576, 0.00051491 ], [ 0, 0.00063495, -0.00183233 ], [ 0, -0.00397325, -0.00045637 ], [ 0, -0.00279209, 0.00036387 ], [ 0.00017368, 0.00024129, 0.00026239 ], [ -0.00003003, 0.00095664, 0.00008766 ], [ 0.00003003, 0.00095664, 0.00008766 ], [ -0.00017368, 0.00024129, 0.00026239 ], [ -0.00021516, 0.00079772, 0.00027872 ], [ 0.00041116, 0.0010303, 0.00059355 ], [ -0.00041116, 0.0010303, 0.00059355 ], [ 0.00021516, 0.00079772, 0.00027872 ], [ -0.0005018, -0.0011917, -0.00089896 ], [ -0.00065448, 0.00025472, -0.00083212 ], [ 0.00065448, 0.00025472, -0.00083212 ], [ 0.0005018, -0.0011917, -0.00089896 ] ]
3.0293
5.190409
pbe
true
627601dcde258a057b49e819daa10b78_8_Sr4Al2Cu4Mo2O14
[ "Al", "Cu", "O", "Sr", "Ti" ]
26
A7B2C2DE
AlCu2O7Sr2Ti
Al2 Cu4 O14 Sr4 Ti2
5
[ 1, 1, 1 ]
3
[ [ 5.29213726, -0.00034265, -1.22203039 ], [ -0.3004104, 5.58652791, -1.3062509 ], [ 0.00227241, -0.13767315, 12.09920679 ] ]
mp-1046756
[ [ 1.8189462899642919, 1.7690040614349503, 7.838253390389084 ], [ 3.169113209175365, 3.7120042226134196, 1.7319106351106328 ], [ 4.30202730296524, 4.87137825939066, 6.503995573100061 ], [ 0.6980623929245103, 0.5688503532329269, 3.0790335709413315 ], [ 1.283918361379594, 3.7098781152133036, 4.825915114816601 ], [ 4.03859250470476, 1.7518109886195388, 4.674105968711197 ], [ 4.908773159549323, 5.54971594617295, -2.4939087139714373 ], [ 2.4047278527761504, 2.854334357232356, -1.255279867760129 ], [ 2.016029692073914, 5.151540321013904, 9.008833619117022 ], [ 2.834195823573359, 0.3757186284453187, 0.5868853189105705 ], [ 4.807008748735574, 2.3923022028250975, 9.041987063794318 ], [ 0.04400543435157947, 3.0201698116562743, 0.5771097726276168 ], [ 0.5618283620276309, 2.0545780558501625, 5.4037099944094145 ], [ 3.1311626443494003, 3.4063757112381476, 4.4754333034034754 ], [ 1.2473103570061028, 1.4687884963773543, 10.124726972968773 ], [ 1.615818937079002, 4.021444256259273, -0.05452330913182599 ], [ 3.9473302214876322, 0.49843516141208183, 9.742258842106 ], [ 4.212896422313668, 4.951250630175513, -0.8867891421426789 ], [ 3.0574693844386966, 3.2862432582615844, 9.215466096490772 ], [ 3.646781006141914, 2.213475926151193, -0.05771209467329091 ], [ 0.3658839962607166, 4.253688515745739, 9.602786368654085 ], [ 1.0591823784419274, 1.1854309356252364, 0.802795595514596 ], [ 1.15656481167437, 4.83895525156471, 6.193420449219985 ], [ 3.3183724761410214, 0.625502244640978, 3.5104787671432036 ], [ 4.0003371279000755, 1.3432175559189052, 6.405014916529611 ], [ 0.47719935949384357, 4.1169799209063855, 3.30022157947114 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
[ "Sr", "Sr", "Sr", "Sr", "Ti", "Ti", "Al", "Al", "Cu", "Cu", "Cu", "Cu", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2017-11-28 23:23:52
[ 0.07692307692307693, 0.15384615384615385, 0.5384615384615384, 0.15384615384615385, 0.07692307692307693 ]
[]
-173.036613
[ 0, 0, 0, 0, 0.008, 0.009, -0.001, -0.001, 0.182, 0.173, 0.171, 0.184, 0, -0.001, 0.043, 0.045, 0.043, 0.045, 0.043, 0.042, 0.042, 0.043, 0, 0, 0, 0 ]
[]
1.07
4.745775
pbe
true
bedd8263dca8d7088759d430696bf793_1_Sr4Ti2Al2Cu4O14
[ "Al", "F", "H", "O", "P" ]
74
A15B14C3D3E2
Al3F3H14O15P2
Al6 P4 H28 O30 F6
5
[ 1, 1, 1 ]
3
[ [ 7.09153399, -0.01190077, -0.01699101 ], [ -1.64265417, 9.24128115, -0.01682549 ], [ -1.36152414, -1.29259609, 10.03529717 ] ]
agm003279833
[ [ 1.9647103608698484, 2.736560684460973, 1.4884306410505794 ], [ 2.1226453191301515, 5.200223605539027, 8.51305002894942 ], [ 4.521676525814948, 4.722453522417482, 2.9358151914211663 ], [ -0.434320845814948, 3.2143307675825183, 7.0656654785788335 ], [ 0.29380494194957474, 6.651527400234545, 3.75983184733388 ], [ 3.7935507380504263, 1.2852568897654562, 6.241648822666119 ], [ 2.0610099029346327, 5.967302491550503, 1.2768215145601594 ], [ 2.026345777065368, 1.9694817984494983, 8.72465915543984 ], [ 0.1360235351195184, 3.4666676376868613, 3.9892126863890502 ], [ 3.9513321448804826, 4.47011665231314, 6.012267983610949 ], [ -0.8047001238159279, 1.1799978926244499, 9.36619172147373 ], [ 4.8920558038159285, 6.756786397375551, 0.6352889485262696 ], [ 6.722817331539551, 1.627922155030079, 0.3575231683991615 ], [ -2.6354616515395515, 6.308862134969921, 9.64395750160084 ], [ 2.1459863716353333, 0.27633991942237646, 0.8609895300676668 ], [ 1.941369308364667, 7.660444370577624, 9.140491139932333 ], [ 2.0106045824130243, 0.29123684995833876, 2.4484774341030215 ], [ 2.0767510975869765, 7.645547440041662, 7.553003235896978 ], [ 4.841285226075292, 4.481919954083309, 0.3346633316933302 ], [ -0.7539295460752914, 3.4548643359166924, 9.66681733830667 ], [ 6.073826007020444, 3.735153995821056, 1.067127063130127 ], [ -1.9864703270204442, 4.201630294178945, 8.934353606869873 ], [ 2.189594491601148, 7.704725989473921, 5.227609060191289 ], [ 1.8977611883988523, 0.23205830052607943, 4.773871609808711 ], [ 2.6591913645469956, 6.3251690447279865, 4.544001393451259 ], [ 1.4281643154530053, 1.6116152452720147, 5.45747927654874 ], [ -0.8996813071986817, 7.494050308520476, 6.018497800399499 ], [ 4.987036987198683, 0.4427339814795245, 3.982982869600502 ], [ -0.812714062219375, 5.89114886061462, 5.916834523174071 ], [ 4.900069742219376, 2.045635429385381, 4.0846461468259285 ], [ 4.570135462133369, 1.367994257793296, 0.457827832907171 ], [ -0.48277978213336886, 6.568790032206705, 9.543652837092829 ], [ 5.40569770055607, 0.29771398100069957, 1.341575880294574 ], [ -1.3183420205560685, 7.639070308999301, 8.659904789705426 ], [ 3.8115515581622303, 7.773714401547654, 2.7742127327280155 ], [ 0.27580412183776964, 0.16306988845234732, 7.227267937271985 ], [ -1.971210682245716, 8.59979396394132, 3.0809987017620015 ], [ 6.058566362245717, -0.6630096739413203, 6.920481968237998 ], [ 1.563463298578179, 4.518615665434457, 0.9809845963901253 ], [ 2.523892381421821, 3.418168624565543, 9.020496073609875 ], [ 3.168911795543613, 2.523663008497773, 0.0378997029264289 ], [ 0.9184438844563871, 5.413121281502228, 9.963580967073572 ], [ 0.8540537929129599, 2.593667010202488, 2.946379017496452 ], [ 3.2333018870870407, 5.343117279797513, 7.055101652503549 ], [ 0.4115188152150902, 2.286196278472909, 0.28213725502107356 ], [ 3.6758368647849102, 5.650588011527092, 9.719343414978926 ], [ 2.3239818477955794, 0.8273322791256638, 1.6774615888419144 ], [ 1.763373832204421, 7.109452010874337, 8.324019081158086 ], [ 3.4135031991057674, 5.942430157383132, 2.042095952568102 ], [ 0.6738524808942332, 1.9943541326168688, 7.959384717431897 ], [ 5.704326200533069, 3.466775635319034, 3.620986087452909 ], [ -1.6169705205330682, 4.470008654680968, 6.38049458254709 ], [ 3.7833023877830216, 5.146856228185952, 4.617168714724929 ], [ 0.30405329221697824, 2.78992806181405, 5.384311955275071 ], [ 5.375448005115841, 4.409184604908686, 1.1823192251729693 ], [ -1.2880923251158403, 3.5275996850913156, 8.81916144482703 ], [ 0.9849954173606235, 6.745231515695562, 2.0335328680075 ], [ 3.1023602626393756, 1.191552774304438, 7.967947801992499 ], [ 0.695553181084431, 4.886271531271713, 4.025492894461097 ], [ 3.3918024989155695, 3.050512758728288, 5.975987775538903 ], [ 2.0340888471291874, 7.115313775121181, 4.446782793963642 ], [ 2.0532668328708135, 0.8214705148788195, 5.554697876036358 ], [ -0.43697026771862335, 6.744323877262132, 5.552497480418496 ], [ 4.524325947718624, 1.1924604127378697, 4.448983189581503 ], [ 5.359327992747383, 0.7618740942629184, 0.45887537157733144 ], [ -1.2719723127473832, 7.174910195737081, 9.542605298422668 ], [ 4.169730849530767, 8.692193525801967, 2.818545688549221 ], [ -0.08237516953076644, -0.7554092358019652, 7.182934981450778 ], [ 3.3521629704708302, 3.3155624121764724, 2.5671135730783408 ], [ 0.7351927095291699, 4.621221877823528, 7.43436709692166 ], [ -1.3915734749893212, 6.181088414408352, 3.1111967028054597 ], [ 5.478929154989322, 1.7556958755916494, 6.89028396719454 ], [ -0.2086069174691498, 8.431896698077697, 3.5960135557679993 ], [ 4.29596259746915, -0.4951124080776972, 6.4054671142320005 ] ]
[{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Al", "Al", "Al", "Al", "Al", "Al", "P", "P", "P", "P", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "F", "F", "F", "F", "F", "F" ]
2023-11-16 06:57:59
[ 0.08108108108108109, 0.08108108108108109, 0.3783783783783784, 0.40540540540540543, 0.05405405405405406 ]
[ [ 0.7578564, -0.05531165, -0.13754594 ], [ -0.05531164, 0.97239214, -0.12012724 ], [ -0.137546, -0.12012721, 1.1560142 ] ]
-434.076522
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00037011, -0.00014993, -0.00206192 ], [ 0.00037011, 0.00014993, 0.00206192 ], [ 0.00101836, -0.00038796, 0.00038049 ], [ -0.00101836, 0.00038796, -0.00038049 ], [ -0.00204378, 0.00064898, -0.0024367 ], [ 0.00204378, -0.00064898, 0.0024367 ], [ 0.00181, 0.00128129, 0.0015527 ], [ -0.00181, -0.00128129, -0.0015527 ], [ -0.00074148, 0.00007526, 0.00012265 ], [ 0.00074148, -0.00007526, -0.00012265 ], [ -0.0026608, -0.00053191, 0.00220032 ], [ 0.0026608, 0.00053191, -0.00220032 ], [ -0.00192628, -0.00150787, -0.00072808 ], [ 0.00192628, 0.00150787, 0.00072808 ], [ 0.0000021, 0.00079867, 0.00150478 ], [ -0.0000021, -0.00079867, -0.00150478 ], [ -0.00063648, 0.00003714, -0.00106181 ], [ 0.00063648, -0.00003714, 0.00106181 ], [ -0.00006435, 0.00029689, 0.00203569 ], [ 0.00006435, -0.00029689, -0.00203569 ], [ -0.0020113, 0.00075183, 0.00080771 ], [ 0.0020113, -0.00075183, -0.00080771 ], [ 0.00083039, 0.00050908, 0.00171619 ], [ -0.00083039, -0.00050908, -0.00171619 ], [ 0.00018302, 0.00065276, 0.00005529 ], [ -0.00018302, -0.00065276, -0.00005529 ], [ 0.0019126, -0.00045685, -0.00176279 ], [ -0.0019126, 0.00045685, 0.00176279 ], [ 0.00117803, 0.00218334, -0.00104243 ], [ -0.00117803, -0.00218334, 0.00104243 ], [ -0.00055312, -0.00087524, -0.00036055 ], [ 0.00055312, 0.00087524, 0.00036055 ], [ -0.00033899, 0.00330631, -0.00212169 ], [ 0.00033899, -0.00330631, 0.00212169 ], [ 0.00076993, 0.00272407, -0.00065427 ], [ -0.00076993, -0.00272407, 0.00065427 ], [ -0.0059548, -0.00092504, -0.0017769 ], [ 0.0059548, 0.00092504, 0.0017769 ], [ 0.00094707, 0.00025264, -0.00030628 ], [ -0.00094707, -0.00025264, 0.00030628 ], [ -0.00062952, 0.00037399, -0.00254612 ], [ 0.00062952, -0.00037399, 0.00254612 ], [ -0.00108494, 0.00081753, 0.00109582 ], [ 0.00108494, -0.00081753, -0.00109582 ], [ 0.00102077, 0.00127966, 0.00109737 ], [ -0.00102077, -0.00127966, -0.00109737 ], [ -0.00270164, -0.00224526, -0.00089159 ], [ 0.00270164, 0.00224526, 0.00089159 ], [ -0.00206621, -0.00246829, -0.00141876 ], [ 0.00206621, 0.00246829, 0.00141876 ], [ 0.00024654, 0.00034949, -0.00153371 ], [ -0.00024654, -0.00034949, 0.00153371 ], [ 0.00054385, -0.0016487, 0.00036882 ], [ -0.00054385, 0.0016487, -0.00036882 ], [ 0.0019926, -0.00248518, -0.00338091 ], [ -0.0019926, 0.00248518, 0.00338091 ], [ -0.00029164, 0.0009991, 0.00003019 ], [ 0.00029164, -0.0009991, -0.00003019 ], [ 0.00243422, -0.00475199, 0.00075607 ], [ -0.00243422, 0.00475199, -0.00075607 ], [ 0.00003331, -0.00187781, -0.0011182 ], [ -0.00003331, 0.00187781, 0.0011182 ], [ -0.00291869, 0.00182483, 0.00223661 ], [ 0.00291869, -0.00182483, -0.00223661 ], [ -0.00225742, 0.00067875, 0.00101902 ], [ 0.00225742, -0.00067875, -0.00101902 ], [ 0.00082718, -0.00407003, -0.00048666 ], [ -0.00082718, 0.00407003, 0.00048666 ], [ -0.00016116, 0.00115373, 0.00097319 ], [ 0.00016116, -0.00115373, -0.00097319 ], [ -0.00099382, -0.00073158, 0.00098278 ], [ 0.00099382, 0.00073158, -0.00098278 ], [ 0.00075383, -0.00145738, 0.00100946 ], [ -0.00075383, 0.00145738, -0.00100946 ] ]
-0.000088
0
pbe
true
ec60eede2dad8416376bb0834f5b5756_2_Al6P4H28O30F6
[ "Pa", "Sc", "Sn" ]
3
ABC
PaScSn
Sc1 Pa1 Sn1
3
[ 1, 1, 1 ]
3
[ [ 3.81415605, 0, 0 ], [ 0, 3.81415605, 0 ], [ -1.90707802, -1.90707802, 5.16293612 ] ]
agm001832818
[ [ 2.6318390115467548e-9, 2.6318390115467548e-9, 2.717603430283659 ], [ 1.9070780104893215, 1.9070780104893215, 4.70870270393132 ], [ 1.9070780453788296, 1.9070780453788296, 1.3506749439127819 ] ]
[{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]
[ "Sc", "Pa", "Sn" ]
2023-11-16 06:57:59
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 3.8058584, 0, 0 ], [ 0, 3.8058584, 0 ], [ 0, 0, 3.9212508 ] ]
-19.976612
[ 0, 0, 0 ]
[ [ 0, 0, -0.00140444 ], [ 0, 0, -0.00351463 ], [ 0, 0, 0.00491907 ] ]
0.000225
5.811867
pbe
true
208c00eab01f6d6b4bc05cb4c2a3f2d4_107_Sc1Pa1Sn1
[ "Al", "Fe", "Ga", "O", "Sr" ]
26
A7B2C2DE
AlFe2GaO7Sr2
Sr4 Al2 Ga2 Fe4 O14
5
[ 1, 1, 1 ]
3
[ [ 2.87358719, 11.40173857, -0.00583201 ], [ -2.87358719, 11.40173857, -0.00583201 ], [ 0, 1.31693979, 5.35402115 ] ]
agm005225813
[ [ 1.5830348436875006, 13.831533212966955, 0.8380031273142653 ], [ -1.5903868877772438, 10.238412721923794, 4.574839248502606 ], [ -1.5830348436875006, 14.490003107966956, 3.5150137023142656 ], [ 1.5903868877772438, 9.579942826923794, 1.8978286735026053 ], [ -1.4194406916205156, 17.679773368829924, 2.673921275696362 ], [ 1.4194406916205156, 17.021303473829924, -0.003089299303638101 ], [ -1.0343293755542278, 11.758902720172129, 1.481272012195208 ], [ 1.034329375554228, 12.417372615172129, 4.158282587195208 ], [ -1.3964950117007497, 7.577599044644969, 2.3698592707257764 ], [ -1.409978917287618, 15.595674488546017, 0.3647322973982727 ], [ 1.3964950117007497, 8.236068939644968, 5.046869845725777 ], [ 1.4099789172876183, 16.254144383546016, 3.041742872398273 ], [ -0.5118043844405036, 4.75707399666573, 1.288181679415906 ], [ -0.6511700585302352, 12.18308411275883, 3.3053845030993014 ], [ 0.5118043844405036, 5.415543891665729, 3.965192254415906 ], [ 1.7787584017106444, 10.73163523197658, 4.202913316752388 ], [ 0.5015286952719108, 7.3267877747897225, 1.4921999445487595 ], [ -0.5015286952719107, 7.985257669789723, 4.16921051954876 ], [ 0.651170058530235, 11.524614217758833, 0.6283739280993013 ], [ -0.4320315925350704, 19.076919575857964, 3.349287395536772 ], [ 0.43203159253507006, 18.418449680857965, 0.6722768205367718 ], [ -1.7787584017106441, 10.073165336976581, 1.525902741752388 ], [ -1.7191318698203508, 13.35159983489096, 0.7924281697056526 ], [ 1.7191318698203508, 14.01006972989096, 3.469438744705653 ], [ -0.5454254695069912, 16.20374467364496, 2.0642332457531722 ], [ 0.5454254695069912, 16.86221456864496, 4.741243820753172 ] ]
[{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]
[ "Sr", "Sr", "Sr", "Sr", "Al", "Al", "Ga", "Ga", "Fe", "Fe", "Fe", "Fe", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.07692307692307693, 0.15384615384615385, 0.07692307692307693, 0.5384615384615384, 0.15384615384615385 ]
[ [ 1.1351203, 0, 0 ], [ 0, 0.73220426, 0.05416961 ], [ 0, 0.05416979, 1.0057995 ] ]
-168.986878
[ -0.002, 0, -0.002, 0, 0.007, 0.007, 0.006, 0.006, 3.798, 3.719, 3.798, 3.719, 0.058, 0.001, 0.058, 0.005, 0.081, 0.081, 0.001, 0.08, 0.08, 0.005, 0.017, 0.017, 0.056, 0.056 ]
[ [ 0.00148412, -0.00000533, -0.00131051 ], [ -0.00113639, 0.00111903, -0.00057789 ], [ -0.00148412, -0.00000533, -0.00131051 ], [ 0.00113639, 0.00111903, -0.00057789 ], [ 0.00079234, 0.00270113, 0.00243379 ], [ -0.00079234, 0.00270113, 0.00243379 ], [ 0.00215666, 0.00087854, 0.00254929 ], [ -0.00215666, 0.00087854, 0.00254929 ], [ 0.00141737, -0.0075369, 0.00049765 ], [ -0.00082495, -0.00386625, -0.00080703 ], [ -0.00141737, -0.0075369, 0.00049765 ], [ 0.00082495, -0.00386625, -0.00080703 ], [ -0.00292968, 0.00055499, -0.00212914 ], [ 0.00490322, 0.00203448, -0.0032371 ], [ 0.00292968, 0.00055499, -0.00212914 ], [ -0.00193822, 0.00476725, 0.00169035 ], [ 0.00343981, -0.00107423, 0.00324196 ], [ -0.00343981, -0.00107423, 0.00324196 ], [ -0.00490322, 0.00203448, -0.0032371 ], [ -0.00303796, -0.00100428, -0.00070145 ], [ 0.00303796, -0.00100428, -0.00070145 ], [ 0.00193822, 0.00476725, 0.00169035 ], [ 0.00123296, -0.00201732, -0.00308994 ], [ -0.00123296, -0.00201732, -0.00308994 ], [ -0.00278963, 0.00344891, 0.00144002 ], [ 0.00278963, 0.00344891, 0.00144002 ] ]
15.999996
-0.001184
pbe
true
17248d2b04b3576e59eecc481863eded_9_Sr4Al2Ga2Fe4O14
[ "Cl", "Hg", "W" ]
4
A2BC
Cl2HgW
Hg1 W1 Cl2
3
[ 1, 1, 1 ]
3
[ [ 4.0092764, 0, 0 ], [ 0, 3.00403686, -0.00814657 ], [ 0, 0.96687398, 7.10570988 ] ]
agm003927429
[ [ 0, 2.2856844730601398, 3.7300915364695166 ], [ 2.0046382, 2.4389612181743248, 6.079097851617648 ], [ 0, 3.802680630138175, 6.600451222218857 ], [ 2.0046382, 1.3999507485869918, 1.3342676647754432 ] ]
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}]
[ "Hg", "W", "Cl", "Cl" ]
2023-11-16 06:57:59
[ 0.5, 0.25, 0.25 ]
[ [ 1.953643, 0, 0 ], [ 0, 1.9143102, -0.0766963 ], [ 0, -0.07669639, 2.4938874 ] ]
-15.538388
[ 0, 0.001, 0, 0 ]
[ [ 0, 0.00217261, -0.00018859 ], [ 0, -0.00364492, 0.00217843 ], [ 0, 0.00229467, -0.00359047 ], [ 0, -0.00082235, 0.00160063 ] ]
0.001331
2.936863
pbe
true
c2a7902fe772da4bf5ac36ef4f5ca495_6_Hg1W1Cl2
[ "Al", "Fe", "Mg", "O", "Si" ]
80
A24B6C5D4E
Al4FeMg5O24Si6
Al8 Fe2 Mg10 O48 Si12
5
[ 1, 1, 1 ]
3
[ [ 7.07740962, 0.64157048, -2.87125274 ], [ -0.24868366, 14.02772685, -5.57999075 ], [ 0.03298379, 0.14965148, 9.12687017 ] ]
mp-1249333
[ [ -0.1540030055653063, 13.91707760274836, 3.221616421109551 ], [ 6.986543922980407, 4.760428653946353, -3.3595329251079313 ], [ -0.14140641680571253, 11.179211274718288, -3.5414615538915992 ], [ 2.4094661175369714, 2.3509326424549997, 3.638402366492703 ], [ 2.2883050893359465, 9.017042462671006, 1.1340304437802615 ], [ 4.164678787073781, 7.628391923203252, -4.089545181234712 ], [ 5.076094646223075, 6.549191161097164, 0.20745704300135426 ], [ 5.275236870798831, 13.54791390118164, -2.561529172698301 ], [ 5.079842337367661, 2.25746057929689, 1.5047940788705114 ], [ 4.749248340539129, 9.211993050398428, -1.2742965913365465 ], [ 0.7921889301383395, 1.1614684478147224, 5.768429884255106 ], [ 0.5539873913245429, 8.134931965867734, 3.1865554309351496 ], [ 2.912497402038373, 6.200025757148371, -1.590109616821534 ], [ 2.978394902400948, 13.330409373711595, -4.57873050562464 ], [ 4.217562812198812, 5.374194126093706, 2.9929667001222704 ], [ 4.08735030706043, 12.301451674293938, -0.04568830505970123 ], [ 5.430683403659605, 2.980476790649247, -1.2145713485452156 ], [ 6.169665036545279, 10.055108589992207, -4.2898259981637 ], [ 6.8929517599671755, 7.271887185982032, 3.3371139752973784 ], [ 4.140664570024585, 14.409256901033368, 1.797431260976568 ], [ 6.733028520378415, 4.592263811763306, 1.5481809220071279 ], [ 6.714215575700081, 11.498172866610089, -1.3780651420142167 ], [ 1.9973600605555517, 5.834868054106226, 1.4257912525769605 ], [ 2.010423697776711, 13.073163476292496, -1.6631845956367863 ], [ 2.2983078270616963, 1.830624981566896, -0.5764778323328772 ], [ 1.85392767531377, 8.69476638229014, -3.0162471019277346 ], [ 4.962843151953489, 1.7255028515460766, 4.718661908961025 ], [ 4.86552015356073, 8.688949408899681, 2.0566646407469777 ], [ 3.8811421891036235, 4.483191415472052, 5.780005056420045 ], [ 3.836968961276412, 11.339495195917866, 3.0049246055044705 ], [ 6.290648594491701, 7.2532655519482745, -2.3476322225098496 ], [ 6.24529121448601, 14.336595140800403, -5.432962332764104 ], [ 0.7553797434683396, 2.760243525754906, 4.7389585728258306 ], [ 0.673540031892107, 9.690649253611056, 2.039287765940853 ], [ 0.19667496126055897, 5.4556090080553, 4.6203622474950015 ], [ -0.03201145444594177, 12.391114820440157, 1.8610555371611426 ], [ 0.49190097445811093, 5.462506538712201, 0.9031115693865854 ], [ 0.5624798849082684, 12.663762752532923, -2.3465417293160993 ], [ 2.0427576002379637, 0.5445904835489497, 4.525532127799775 ], [ 1.8764222703578382, 7.320852143898088, 2.1104629526121412 ], [ 1.1976537118735593, 2.8538618949612253, -0.09068042598520099 ], [ 0.6551367922108026, 9.677956331917668, -2.4536705566209145 ], [ 2.217320464337567, 1.3573685668294577, 7.019563165450559 ], [ 1.853237049389836, 8.386518424689958, 4.530211084242296 ], [ 2.47877382937302, 11.938377317690067, -0.6081837116524023 ], [ 2.6749214403553383, 4.706693517061344, 2.403093636677199 ], [ 3.8971435959633536, 5.719816592637122, 4.682667638716028 ], [ 3.9000556108160787, 12.341427800016056, 1.6954876126067884 ], [ 3.020771970621301, 5.953359654141792, 0.1341226731410745 ], [ 3.160216947788234, 13.094535237248323, -2.856066672822976 ], [ 4.243069459578646, 1.6064979318622412, 3.146641741457816 ], [ 4.058098922081281, 8.525948841021844, 0.4725901871558422 ], [ 2.032698200846454, 0.43568608871177594, 0.36892357028782985 ], [ 1.6371933071239309, 7.287330668795071, -2.1205043272033155 ], [ 2.6364518351620223, 4.6358663706630345, -2.327345520409056 ], [ 2.606615401984744, 11.71430638366405, -5.174031692962779 ], [ 3.7900006638826502, 3.0909610403561394, 4.914349061567533 ], [ 3.590278527641497, 9.825285466950588, 2.4241099699951114 ], [ 4.731378881624113, 6.936506038234547, 2.2656382687764323 ], [ 4.536863907687528, 13.97607926305873, -0.5623152004757612 ], [ 3.8778872216569464, 2.381912472928066, -0.3304957348733222 ], [ 3.3863440666216187, 9.175796453245932, -2.7692883056720157 ], [ 4.567471745146335, 6.855170652071003, -1.998079413098187 ], [ 4.569722198109616, 13.924871804281695, -5.137107600662914 ], [ 5.483202768825392, 4.205823580878452, 2.6055989599174776 ], [ 5.236965060516193, 11.10969770425078, -0.6436995306616966 ], [ 6.574217626574865, 0.7872838826780303, 1.900137241271434 ], [ 6.359914411603233, 7.82736063417952, -0.6925350053403134 ], [ 6.280056572113368, 6.522539559536356, -3.9185980490826964 ], [ 6.205790080909295, 13.59001809902735, -7.047951940872356 ], [ 6.601641772775786, 1.8344035897245146, 4.287784419309668 ], [ 6.354044106818552, 9.16369249903742, 1.5357074635537078 ], [ 5.266550149911444, 4.237227711887007, -2.50903432702944 ], [ 5.28115962855203, 11.215201651662548, -5.424368466306894 ], [ 5.343123480435801, 1.8648447204281062, 6.437233117782117 ], [ 5.347778601277088, 8.625544057809089, -5.348218483652038 ], [ 6.522603853779936, 1.91264598726604, -0.28755251813275606 ], [ 6.212670645859422, 8.846406078051992, -2.9066522506800268 ], [ 5.910235762555056, 4.448466726199666, 0.09460508756696129 ], [ 6.31196457296705, 11.451912026215778, -2.9874265383535135 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Fe", "Fe", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2019-10-23 11:06:56
[ 0.1, 0.025, 0.125, 0.6, 0.15 ]
[ [ 1.09559734, -0.00237721, 0.00067599 ], [ -0.00237717, 0.99694229, 0.02787036 ], [ 0.00067593, 0.02787053, 1.03912172 ] ]
-566.703744
[ 0, 0, 0.001, 0, 0, 0, 0, 0.001, 0, 0, 0.001, 0, 0, 0, 0, -0.001, 0, 0, 3.752, 3.743, 0.004, 0, 0, 0, -0.001, 0, 0.001, -0.001, 0, 0.002, 0.003, 0, 0.001, 0, 0.023, 0, 0.001, 0.001, 0, 0, 0.001, 0, 0.016, 0.001, 0, 0, 0, 0.018, 0, 0, 0.001, 0.001, 0.001, 0.016, 0.001, 0, 0.001, 0.001, 0.018, 0.021, 0.014, 0.001, 0.002, 0.019, 0, 0, 0.001, 0, 0.028, 0.03, 0.002, 0.014, 0.001, 0.001, 0.034, 0.024, 0, 0.001, 0.001, 0 ]
[ [ 0.03415817, -0.01513772, -0.00680479 ], [ 0.00556915, 0.03439934, 0.01512199 ], [ 0.00561325, -0.00796198, 0.0261353 ], [ 0.02375471, -0.00235846, 0.02142618 ], [ -0.0281972, 0.01297941, 0.0254578 ], [ 0.02886559, -0.0132825, 0.01902857 ], [ -0.01870388, 0.01445607, 0.01025773 ], [ -0.00015195, 0.03631363, 0.02042282 ], [ 0.00347756, 0.02330557, 0.01066971 ], [ -0.03334649, -0.00992829, -0.007871 ], [ 0.00440231, 0.00244599, -0.00061795 ], [ -0.0002435, 0.0002737, -0.00137328 ], [ -0.00788825, 0.00007962, -0.0043683 ], [ 0.0020507, 0.00278892, -0.00028842 ], [ 0.00197533, -0.00435517, -0.00343164 ], [ -0.00026735, -0.00750392, -0.00347482 ], [ 0.00130374, 0.00129965, 0.00489484 ], [ -0.00773989, -0.00270092, -0.00097959 ], [ -0.00821033, 0.02871542, 0.01174578 ], [ 0.01673527, 0.01477678, -0.00718301 ], [ -0.0067266, -0.01287688, -0.00588046 ], [ -0.00467999, -0.02301837, -0.01668827 ], [ -0.00515532, 0.01560418, 0.00462833 ], [ 0.00661598, 0.00042702, 0.00035816 ], [ 0.02008229, -0.02022996, -0.02267516 ], [ -0.01453817, -0.00589213, -0.01726758 ], [ 0.00991366, -0.00123205, 0.00665089 ], [ -0.00555983, -0.00577244, 0.00101442 ], [ 0.01206971, -0.00225465, -0.00341457 ], [ -0.00340805, -0.00762997, -0.00377789 ], [ -0.00216106, 0.00273293, 0.00324462 ], [ 0.00294018, 0.00548652, 0.00219459 ], [ 0.00226007, -0.00616656, -0.00362891 ], [ -0.00789495, 0.00403278, -0.01372897 ], [ 0.00576796, 0.00772055, -0.00664935 ], [ -0.01223862, -0.00003545, -0.00142376 ], [ 0.01046705, 0.00990466, -0.00119522 ], [ -0.00662177, -0.00195549, -0.00411027 ], [ -0.00015253, -0.00312495, -0.00266897 ], [ 0.00203166, -0.01938329, -0.01070645 ], [ -0.00854758, 0.01233033, -0.01391589 ], [ 0.00223989, 0.00330197, -0.00922211 ], [ 0.00501885, 0.00689102, 0.02194965 ], [ -0.00179308, 0.00373923, 0.00460692 ], [ -0.00369, 0.00661209, -0.00928817 ], [ 0.00705684, -0.00240921, 0.00284993 ], [ 0.00625749, -0.01039194, 0.00096327 ], [ -0.00089934, -0.00076279, -0.00270485 ], [ 0.00564015, -0.00434092, -0.0024474 ], [ -0.00166935, 0.00354931, -0.00611864 ], [ 0.01145429, -0.0047327, 0.01225404 ], [ -0.01007625, -0.01268909, -0.00127202 ], [ 0.00213899, 0.00102012, -0.00646213 ], [ 0.00414877, -0.00151043, -0.00989482 ], [ 0.00313177, 0.00640421, 0.00328977 ], [ 0.00095645, 0.00027713, -0.00751648 ], [ 0.00491497, 0.00353492, 0.00082394 ], [ 0.0031566, 0.01928637, 0.00652795 ], [ -0.00197838, -0.00396152, -0.00609707 ], [ -0.0029376, 0.00332982, 0.00283961 ], [ -0.00265804, -0.00355797, -0.00631318 ], [ -0.01648816, -0.00037022, 0.00803385 ], [ -0.0009004, -0.00268566, -0.0022724 ], [ 0.01538293, 0.00569769, -0.00745006 ], [ -0.00111238, -0.0027727, -0.00814674 ], [ -0.02606104, -0.00041913, -0.01246965 ], [ 0.00084811, -0.00204316, -0.00580853 ], [ -0.00025589, -0.00193772, -0.00592192 ], [ 0.00238144, -0.00214039, 0.00426742 ], [ -0.00122477, 0.00200221, 0.00244077 ], [ 0.00658486, 0.00380497, 0.00880759 ], [ -0.01242818, -0.02412762, 0.00456119 ], [ -0.0111722, -0.00624616, -0.01230366 ], [ -0.00224982, -0.00764486, -0.00628766 ], [ 0.00650422, 0.00128771, 0.00905407 ], [ -0.00170903, -0.0087268, -0.00317182 ], [ -0.00124311, -0.01361722, 0.00331004 ], [ 0.00034478, -0.00722473, -0.00050005 ], [ 0.00544113, 0.00039141, 0.00845675 ], [ -0.0106765, -0.00408913, 0.00750537 ] ]
7.801
3.406498
pbe
true
de72735f87a42ad99ed3577135876eda_1_Mg10Al8Fe2Si12O48
[ "Al", "Fe", "Na", "O", "S" ]
50
A38B6C3D2E
Al3Fe6NaO38S2
Al3 Fe6 Na1 O38 S2
5
[ 1, 1, 1 ]
3
[ [ 4.38670452, 2.45730586, 11.87483831 ], [ -4.42425519, 2.40391668, 11.89007898 ], [ -0.06634385, -5.10627757, 11.92618347 ] ]
mp-1181360
[ [ -4.387121357314315, 2.360598249752169, 11.876082222088716 ], [ -0.08142537512020354, -0.20310320089304135, 29.73300782901698 ], [ -0.03352700359278803, -0.04416278701072496, 5.972506154421691 ], [ -0.03773763596418434, -0.11574992726230438, 17.837381965613847 ], [ 1.3954122522908696, -2.627581099820288, 17.820648922700943 ], [ -2.989766058589226, -0.1306179763644022, 17.888898605413715 ], [ 1.4222350131860038, 2.407088637207342, 17.834348470701755 ], [ -1.4948959658697434, 2.376363722295266, 17.811528002724746 ], [ 2.9079118692899915, -0.12662182648532916, 17.828037447836184 ], [ -1.5211007094217444, -2.6508068096662414, 17.900637805647925 ], [ -0.002363816848141312, -0.056298360703562755, 10.76209191628233 ], [ -0.05445447375043925, -0.17417514564201175, 24.93435544456996 ], [ -0.13697099802242294, -0.16289757589449705, 23.436885351795205 ], [ -0.026547614865643138, -0.11952233647249355, 12.262029401491523 ], [ 1.2882912855517965, -0.5543632481442338, 10.250210125829021 ], [ -1.1441399981762834, -0.9303183577113341, 10.384193394099857 ], [ -0.19534154743938179, 1.3323408158351453, 10.297028927373791 ], [ -1.3871994847860227, 0.35852714741155456, 25.33590259977058 ], [ 1.0517740326050073, 0.6868760294579883, 25.396304138015594 ], [ 0.15412148708475604, -1.546366451671822, 25.43691206583175 ], [ -3.0348066358009693, 1.502670049619011, 18.80785479049451 ], [ 2.880868844494565, 1.5577191017127554, 18.78817713017844 ], [ -0.1534779374547578, -3.503449148924258, 18.850544516294597 ], [ 2.963338497192856, -1.730197707678669, 16.85220406126492 ], [ -2.979623503451329, -1.8066337009684164, 16.9520310395082 ], [ 0.05418136969226647, 3.2520003944658753, 16.84318248257679 ], [ -0.1513784760551687, 1.436409024230532, 30.724673995122174 ], [ 1.319938797053897, -1.0623827377004247, 30.734444407411356 ], [ -1.5507564890913024, -1.0631195717233526, 30.67006574955697 ], [ -0.059700554147742974, -1.7070293361539528, 5.003545427692369 ], [ -1.493800477768857, 0.762961002112832, 4.998082117717057 ], [ 1.3961362965966757, 0.8096093728112177, 4.976096706126909 ], [ 1.431500261083356, -0.9440602918287961, 18.78386904019391 ], [ -1.4759381863635774, -0.9537128444817453, 18.826547286698055 ], [ 0.015955636469047844, 1.5407933672524705, 18.799449713274477 ], [ -1.4503823027785188, 0.7486484402510425, 16.881545812158606 ], [ 1.4369325634217367, 0.7219578375504547, 16.87608561720562 ], [ -0.03710705564323332, -1.7699444789669285, 16.884303432664172 ], [ 1.8288633585730223, -1.3731838036378319, 21.841377641171157 ], [ -2.1377164295349584, -1.1772263387242181, 21.789713908280973 ], [ 0.08199905805098398, 2.1274169014914808, 21.71655533345074 ], [ -1.959471285905446, 1.1540812574574566, 13.913938564316705 ], [ 1.9338736004168613, 0.9676987025606183, 13.839315238366815 ], [ -0.23522761322905003, -2.396492568480734, 13.896805116682398 ], [ 3.0292410892101156, -1.3180250420402078, 22.093533844145604 ], [ -2.6195264442975055, -2.271626413439754, 22.06777196853688 ], [ -0.5779625993371373, 3.1244819911729396, 21.999771063961667 ], [ -3.148570302598699, 1.021517424137568, 13.635158597795034 ], [ 2.5111187802048165, 2.0287432680675686, 13.632985606839267 ], [ 0.48424296938356914, -3.3590068306708005, 13.642369938901249 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
[ "Na", "Al", "Al", "Al", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "S", "S", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2019-01-11 10:23:07
[ 0.06, 0.12, 0.02, 0.76, 0.04 ]
[ [ -1.29959688, 0.34658832, 0.35352534 ], [ 0.34658819, -1.11969884, 0.05368757 ], [ 0.35352543, 0.05368757, -0.78538756 ] ]
-287.390799
[ 0.008, 0.026, 0.026, 0.026, 3.9, 3.883, 3.527, 3.903, 3.514, 3.78, 0.037, 0.037, -0.398, -0.401, -0.263, -0.348, -0.271, -0.372, -0.267, -0.27, -0.023, -0.122, -0.002, -0.001, -0.116, -0.031, -0.026, -0.066, -0.087, -0.082, -0.101, -0.026, -0.12, -0.044, -0.063, -0.024, -0.128, -0.054, 0.836, 0.84, 0.855, 0.846, 0.821, -0.038, 0.732, 0.717, 0.727, 0.721, 0.723, -0.01 ]
[ [ -0.01238397, -0.01428418, -0.00752476 ], [ 0.01132812, -0.00109603, -0.00878891 ], [ -0.02966685, -0.00540464, 0.02160056 ], [ 0.02047835, -0.00336381, -0.01761972 ], [ -0.00487781, -0.01577386, -0.04954664 ], [ 0.00731215, 0.01011794, 0.04690957 ], [ 0.0070259, 0.00981066, -0.00325249 ], [ -0.00067556, -0.00464774, -0.04811527 ], [ 0.00686665, -0.02484338, -0.01462054 ], [ 0.00349677, 0.01237893, 0.05320619 ], [ 0.081457, 0.05736784, -0.04151539 ], [ 0.04571016, -0.02861769, 0.0185503 ], [ -0.01148483, -0.01205803, 0.04287804 ], [ 0.0186458, 0.00133804, -0.02138446 ], [ -0.1004982, 0.00655154, 0.03735982 ], [ -0.01146772, 0.03263352, 0.02298843 ], [ 0.03648161, -0.0947539, 0.04295855 ], [ 0.01586131, 0.04590335, -0.04075257 ], [ -0.02668013, -0.07130883, 0.00358197 ], [ -0.01783969, 0.07457817, -0.02084629 ], [ -0.00053075, 0.00117121, 0.00572744 ], [ -0.02753221, -0.01689283, 0.00937257 ], [ -0.01424948, 0.00073692, 0.0035032 ], [ 0.01179354, 0.01072887, -0.03240959 ], [ 0.0168767, 0.00652301, 0.05389731 ], [ 0.03102161, 0.01178265, -0.00259537 ], [ -0.02987177, -0.0125569, 0.00110608 ], [ 0.00370442, 0.00998337, 0.00067273 ], [ -0.00618887, -0.00100629, -0.04965122 ], [ -0.00419082, -0.00533045, 0.02985158 ], [ -0.00733419, 0.00297137, 0.04073467 ], [ -0.02489533, -0.01962239, -0.00703831 ], [ 0.00311285, -0.01052472, -0.04732666 ], [ 0.02273181, 0.02002614, 0.00615653 ], [ 0.01305806, 0.01357756, -0.02731862 ], [ 0.01146633, 0.00179689, -0.00053901 ], [ 0.0221892, 0.0085022, -0.0187916 ], [ -0.03394868, -0.01332791, 0.02048807 ], [ -0.00578934, 0.02887375, -0.02795325 ], [ -0.03807507, -0.04099238, -0.03628617 ], [ 0.00892103, -0.04390004, -0.05743605 ], [ -0.02569323, 0.00267139, 0.04556574 ], [ -0.01853732, -0.02452829, 0.03583015 ], [ 0.01626845, 0.00644241, 0.02534256 ], [ -0.052338, -0.0779946, 0.04108493 ], [ -0.01020258, 0.10440279, 0.03564858 ], [ 0.0580569, 0.04542609, 0.03970016 ], [ 0.03984616, 0.05887422, -0.03691871 ], [ 0.0762406, -0.06109769, -0.05426251 ], [ -0.07499906, 0.01875574, -0.01222161 ] ]
26.731
-1.117043
pbe
true
a2baab91f32b21901d270baa9c51a00f_1_Na1Al3Fe6S2O38
[ "Al", "Ga", "Ni", "O", "Sr" ]
26
A7B2C2DE
AlGaNi2O7Sr2
Al2 Ga2 Ni4 O14 Sr4
5
[ 1, 1, 1 ]
3
[ [ 5.56147368, 0.07374943, -0.96701795 ], [ -0.27226457, 5.03173949, -1.18306795 ], [ 0.69291296, 0.11428429, 11.68514656 ] ]
mp-1342473
[ [ 1.5728770679977961, 0.7745928731700915, 3.077230732590292 ], [ 4.402615795283721, 4.430055113951491, 6.428481229001086 ], [ 4.216935049998069, 3.3570279966015435, 1.9934639232251201 ], [ 1.7623191855974147, 1.801947029886168, 7.523736042566797 ], [ 2.6425923834749088, 2.5400640987485534, -1.0890145381054837 ], [ -0.2728523874450009, 5.002957751330258, -1.1933929884723802 ], [ 1.2781141014867923, 4.115719839921253, 4.7200554356531566 ], [ 4.2245592984225615, 1.0799252754584838, 4.958329890108573 ], [ 2.381366309793149, 4.942940291561762, 8.854221909857054 ], [ 0.6873575710780362, 2.896602723721732, 0.5100727107281295 ], [ 5.3082228297410206, 2.2815124969454543, 9.006160153602409 ], [ 3.6136164569781104, 0.2391783762224218, 0.6598151284050133 ], [ 4.540577618055378, 1.7748939721941601, -0.5266024111439213 ], [ 4.979022313840639, 4.506302207394876, 4.035154053878561 ], [ 1.79408521765312, 1.0979599411655152, 0.10815090820632976 ], [ 4.851360805873064, 2.042236880219725, 6.420581621039592 ], [ 3.4638203543789152, 1.5021385563647471, 9.17375967035703 ], [ 0.7362008167637023, 0.49063631575733535, 9.88695673508472 ], [ 2.399785965155937, 0.7345057159139161, 5.3979883492589344 ], [ 1.4577800933200862, 3.4034048001903274, 10.05093195125311 ], [ 4.203822925354876, 4.088930049920964, 9.41441964663526 ], [ 1.9632834341726886, 3.969467001011927, 6.441177742440956 ], [ 1.2439016546833639, 3.2168331644028694, 3.081161742123899 ], [ 4.138661177884604, 1.1524212138058894, 3.0929232754872342 ], [ 5.253839108835064, 4.679611256663001, -0.36695571989126263 ], [ 2.525051156784161, 3.6893844817407735, 0.3409290333954288 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]
[ "Sr", "Sr", "Sr", "Sr", "Al", "Al", "Ga", "Ga", "Ni", "Ni", "Ni", "Ni", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2017-11-29 02:14:09
[ 0.07692307692307693, 0.07692307692307693, 0.15384615384615385, 0.5384615384615384, 0.15384615384615385 ]
[]
-153.017345
[ 0.001, 0.001, 0.001, 0.001, -0.003, -0.003, 0.01, 0.01, 1.752, 1.75, 1.752, 1.75, 0.102, 0.004, 0.103, 0.015, 0.077, 0.077, 0.004, 0.102, 0.104, 0.015, 0.015, 0.015, 0.077, 0.077 ]
[]
7.809
3.457089
pbe
true
6d71d447fe313355936f89bab246dddd_9_Sr4Al2Ga2Ni4O14
[ "Al", "Ga", "O", "Sr", "W" ]
26
A7B2C2DE
AlGaO7Sr2W2
Al2 Ga2 O14 Sr4 W4
5
[ 1, 1, 1 ]
3
[ [ 5.54040041, -0.06398197, -1.27890349 ], [ -0.38092369, 5.97493168, -1.35031595 ], [ -0.21779531, -0.2927559, 11.80567583 ] ]
mp-1046781
[ [ 0.8822958716119534, 1.0094228796845741, 3.0968056187403987 ], [ 4.086989401189391, 4.430255845393144, 5.800987449113789 ], [ 3.3281641236382633, 3.6716326219062747, 1.9413691363391328 ], [ 1.5707768913317863, 2.0759070803861834, 7.1151783009841205 ], [ 2.0904389093308473, 2.3649244347461877, -0.7779745376440154 ], [ 4.441611067913139, 4.902497599266634, 8.842287545653775 ], [ 0.7608160223959127, 4.814099290405922, 4.4276385802441895 ], [ 3.8361827932185353, 0.8283329016467427, 4.688785118366658 ], [ 1.8812879241048461, 5.275944728664849, 8.273264264533621 ], [ 0.09307641630017525, 3.6043612174846626, 0.7672325947303914 ], [ 4.919020805372738, 2.1649760038782127, 8.341953947129959 ], [ 3.26504669267945, 0.3322723011373877, 0.8868248212530376 ], [ 3.7962625850680505, 2.323300453069994, -0.1894498209659148 ], [ 4.478512273062626, 5.220510929464108, 3.5189171852791628 ], [ 1.4306676320644305, 1.6918099993779196, 0.7594914757568063 ], [ 4.503428202256612, 1.9572031421490768, 6.028769323663912 ], [ 4.1741969101113074, 0.1851538480982615, 8.93524928707004 ], [ 1.363249320008157, 1.2816817985653364, 9.50114592838162 ], [ 2.040737650805305, 0.4498369656971209, 5.290636203666188 ], [ 0.14704384908208262, 4.224800958581484, 8.973393651697588 ], [ 3.2236131345117403, 3.5384254146374543, 8.233282922701477 ], [ 1.4285272831088485, 4.400682303387665, 6.141647133761326 ], [ 0.7750715302346288, 3.5239468743737987, 3.1133651326496623 ], [ 3.666681610613549, 1.4028335490010144, 2.9442588966145196 ], [ 4.482133141669423, 5.114361619093639, 0.18754533500257 ], [ 1.7254854981837748, 4.9639768672227405, 0.6896694658073055 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}]
[ "Sr", "Sr", "Sr", "Sr", "Al", "Al", "Ga", "Ga", "W", "W", "W", "W", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2017-11-29 01:31:24
[ 0.07692307692307693, 0.07692307692307693, 0.5384615384615384, 0.15384615384615385, 0.15384615384615385 ]
[]
-168.807171
[ 0.01, 0.005, 0.006, 0.01, -0.019, -0.041, 0.012, 0.015, 2.754, 2.479, 2.683, 2.62, 0.035, 0.005, 0.053, 0.01, 0.027, 0.043, 0.006, 0.039, 0.044, 0.015, 0.005, 0.008, 0.049, 0.078 ]
[]
10.951
4.16835
pbe
true
cdc837f01c8c9caa979c8457da7c294f_1_Sr4Al2Ga2W4O14
[ "Al", "Ge", "N", "Na", "O" ]
52
A15B4C3D3E
Al3Ge3NNa4O15
Al6 Ge6 N2 Na8 O30
5
[ 1, 1, 1 ]
3
[ [ 9.21317155, 0, 0 ], [ 0, 9.23741994, -0.0042981 ], [ 0, -0.00437639, 9.27341208 ] ]
mp-677474
[ [ 1.694794047142339, 1.7237197981021357, 1.7421227723953001 ], [ 1.694794047142339, 7.509323751897864, 7.526991207604699 ], [ 2.9161005439281653, 2.929156614352606, 6.356316195846603 ], [ 2.9161005439281653, 6.303886935647395, 2.912797784153397 ], [ 6.3224876588219665, 2.9451372617993288, 2.9211078247934474 ], [ 6.3224876588219665, 6.287906288200672, 6.348006155206552 ], [ 7.453570764330944, 1.7454818967975934, 7.5356834538590824 ], [ 7.453570764330944, 7.487561653202406, 1.7334305261409169 ], [ 9.212439102861776, 2.312166736625232, 4.636785953732386 ], [ 9.212439102861776, 6.920876813374768, 4.632328026267614 ], [ 2.2971866737918063, 4.61870997, -0.00214905 ], [ 4.6049235345889485, 9.229960208740007, 6.951350837926692 ], [ 4.6049235345889485, 0.003083341259994, 2.317763142073308 ], [ 6.909045607528449, 4.61870997, -0.00214905 ], [ 0.000138750363543, 4.6183739883559625, 2.319725194718655 ], [ 0.000138750363543, 4.614669561644038, 6.949388785281345 ], [ 2.3047812753639025, -0.002188195, 4.63670604 ], [ 4.601827356157856, 6.924928464943689, 9.268508791727541 ], [ 4.601827356157856, 2.308115085056311, 0.0006051882724595999 ], [ 6.904572704872639, -0.002188195, 4.63670604 ], [ 0.0806238193120415, 0, 0 ], [ 4.250621717330434, 4.616521775000001, 4.63455699 ], [ 0.622130648983041, 3.2726540630646452, 5.985395234844246 ], [ 0.622130648983041, 5.960389486935355, 3.283718745155755 ], [ 1.3608799650751031, 1.3577417573598627, 4.036254739707033 ], [ 1.3608799650751031, 7.875301792640137, 5.232859240292966 ], [ 1.3530042696390165, 4.01236356107194, 1.3640732716540194 ], [ 1.3530042696390165, 5.220679988928061, 7.905040708345981 ], [ 3.255895024868904, 3.260029127916924, 8.65950082528886 ], [ 3.255895024868904, 5.973014422083077, 0.609613154711139 ], [ 3.2648565847038733, 0.6201425938437705, 5.98468228999343 ], [ 3.2648565847038733, 8.61290095615623, 3.2844316900065706 ], [ 3.9779350566427394, 1.3459059875604629, 1.3473203852802702 ], [ 3.9779350566427394, 7.887137562439538, 7.9217935947197295 ], [ 4.925914853713293, 4.2474843611290956, 5.653332393087629 ], [ 4.925914853713293, 4.985559188870906, 3.6157815869123704 ], [ 5.2216663208495495, 1.3294399116336912, 7.9366481297174705 ], [ 5.2216663208495495, 7.903603638366309, 1.3324658502825295 ], [ 5.929172482371545, 0.6366676559044457, 3.306864686225565 ], [ 5.929172482371545, 8.596375894095555, 5.962249293774435 ], [ 5.938166748965517, 3.2764268684294864, 0.619712370857313 ], [ 5.938166748965517, 5.956616681570513, 8.649401609142688 ], [ 7.871415549374664, 5.227575654303323, 1.350324021281913 ], [ 7.871415549374664, 4.005467895696677, 7.9187899587180866 ], [ 7.861381576371274, 1.3468423409352375, 5.247092020752305 ], [ 7.861381576371274, 7.886201209064763, 4.022021959247695 ], [ 8.592986999243466, 3.2827816816420308, 3.2932407628703424 ], [ 8.592986999243466, 5.950261868357971, 5.975873217129658 ], [ 9.013825880777505, 0.14379003333469761, 1.4634943837694525 ], [ 9.013825880777505, 9.089253516665304, 7.805619596230547 ], [ 8.993403504061197, 7.803273784589334, 9.097852258745377 ], [ 8.993403504061197, 1.4297697654106662, 0.17126172125462338 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Al", "Al", "Al", "Al", "Al", "Al", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "N", "N", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2013-11-17 21:26:54
[ 0.11538461538461539, 0.11538461538461539, 0.038461538461538464, 0.15384615384615385, 0.5769230769230769 ]
[]
-320.806182
[ 0, 0, 0, 0, 0, 0, -0.001, -0.001, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.4, -0.006, -0.002, -0.002, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.008, -0.008, 0, 0, 0.001, 0.001, 0.001, 0.001, -0.003, -0.003, -0.002, -0.002, 0, 0, -0.099, -0.099, -0.095, -0.095 ]
[]
-0.022
0.358643
pbe
true
948025ebe1c2adc1375ec945e34210c3_3_Na8Al6Ge6N2O30
[ "Al", "Ge", "Na", "O", "Rb" ]
44
A12B3C3D2E2
Al3Ge3Na2O12Rb2
Al6 Ge6 Na4 O24 Rb4
5
[ 1, 1, 1 ]
3
[ [ 0, 0, -5.38775981 ], [ 0, -8.50064811, 0 ], [ -15.82861315, 0, 0 ] ]
mp-1209752
[ [ -11.730853025599497, -2.7505149259195454, -4.362779022101272 ], [ -12.012066699400503, -5.750133184080455, -1.6688991171012713 ], [ -3.8165464505994984, -5.750133184080455, -1.6688991171012713 ], [ -4.097760124400502, -2.7505149259195454, -4.362779022101272 ], [ 0, -1.5690152855254358, -4.287549893507036 ], [ -7.914306575, -6.931632824474565, -1.5936699885070356 ], [ 0, -6.98066269263046, -1.5944317099889735 ], [ -7.914306575, -1.51998541736954, -4.288311614988974 ], [ 0, -3.3619753001393984, -1.8158759116557168 ], [ -7.914306575, -5.138672809860601, -4.5097558166557175 ], [ -13.589225281654821, -7.606861660556394, -4.430077260499991 ], [ -10.15369444334518, -0.8937864494436063, -1.7361973554999908 ], [ -5.67491870665482, -0.8937864494436063, -1.7361973554999908 ], [ -2.23938786834518, -7.606861660556394, -4.430077260499991 ], [ 0, -5.172584445365825, -4.511479953672516 ], [ -7.914306575, -3.328063664634176, -1.8176000486725148 ], [ -10.15837543911203, -7.560586002388138, -4.431281694205516 ], [ -13.58454428588797, -0.9400621076118622, -1.7374017892055165 ], [ -2.2440688641120294, -0.9400621076118622, -1.7374017892055165 ], [ -5.67023771088797, -7.560586002388138, -4.431281694205516 ], [ -9.331743370541613, -6.099629765546288, -5.026798436623747 ], [ -14.411176354458387, -2.401018344453713, -2.3329185316237466 ], [ -1.417436795541613, -2.401018344453713, -2.3329185316237466 ], [ -6.496869779458388, -6.099629765546288, -5.026798436623747 ], [ -14.051846417042425, -8.026030063970673, -2.7573871539636094 ], [ -9.691073307957577, -0.4746180460293276, -0.06350724896360921 ], [ -6.137539842042424, -0.4746180460293276, -0.06350724896360921 ], [ -1.7767667329575767, -8.026030063970673, -2.7573871539636094 ], [ 0, -4.8832814632057895, -2.7487494435586193 ], [ -7.914306575, -3.6173666467942107, -0.054869538558619105 ], [ -11.886081543897314, -7.145098549618451, -4.5314161735422624 ], [ -11.856838181102688, -1.3555495603815486, -1.8375362685422616 ], [ -3.9717749688973125, -1.3555495603815486, -1.8375362685422616 ], [ -3.942531606102688, -7.145098549618451, -4.5314161735422624 ], [ -9.705770650125746, -7.983525548323456, -2.7450170190726437 ], [ -14.037149074874254, -0.5171225616765441, -0.05113711407264351 ], [ -1.791464075125746, -0.5171225616765441, -0.05113711407264351 ], [ -6.122842499874254, -7.983525548323456, -2.7450170190726437 ], [ 0, -3.659892839094108, -0.05976485712198511 ], [ -7.914306575, -4.840755270905892, -2.7536447621219855 ], [ -14.412680547566032, -6.14687432758612, -5.023339009927343 ], [ -9.330239177433969, -2.3537737824138794, -2.3294591049273436 ], [ -6.498373972566032, -2.3537737824138794, -2.3294591049273436 ], [ -1.4159326024339685, -6.14687432758612, -5.023339009927343 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}]
[ "Rb", "Rb", "Rb", "Rb", "Na", "Na", "Na", "Na", "Al", "Al", "Al", "Al", "Al", "Al", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2019-01-12 12:25:23
[ 0.13636363636363635, 0.13636363636363635, 0.09090909090909091, 0.5454545454545454, 0.09090909090909091 ]
[ [ -3.99926049, 0, 0 ], [ 0, -3.27873148, 0 ], [ 0, 0, -3.81241257 ] ]
-272.649084
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.00090807, 0.02705935, -0.05810588 ], [ -0.00090807, -0.02705935, -0.05810588 ], [ 0.00090807, -0.02705935, -0.05810588 ], [ -0.00090807, 0.02705935, -0.05810588 ], [ 0, -0.06962879, -0.01426514 ], [ 0, 0.06962879, -0.01426514 ], [ 0, 0.0318098, -0.00479338 ], [ 0, -0.0318098, -0.00479338 ], [ 0, 0.04445102, 0.00487807 ], [ 0, -0.04445102, 0.00487807 ], [ -0.03249504, -0.06611472, 0.0439513 ], [ 0.03249504, 0.06611472, 0.0439513 ], [ -0.03249504, 0.06611472, 0.0439513 ], [ 0.03249504, -0.06611472, 0.0439513 ], [ 0, -0.09110623, 0.03163562 ], [ 0, 0.09110623, 0.03163562 ], [ -0.0085536, -0.05259716, 0.05666087 ], [ 0.0085536, 0.05259716, 0.05666087 ], [ -0.0085536, 0.05259716, 0.05666087 ], [ 0.0085536, -0.05259716, 0.05666087 ], [ 0.0169257, 0.01499089, 0.0266281 ], [ -0.0169257, -0.01499089, 0.0266281 ], [ 0.0169257, -0.01499089, 0.0266281 ], [ -0.0169257, 0.01499089, 0.0266281 ], [ 0.04463777, 0.03151093, 0.0092523 ], [ -0.04463777, -0.03151093, 0.0092523 ], [ 0.04463777, -0.03151093, 0.0092523 ], [ -0.04463777, 0.03151093, 0.0092523 ], [ 0, 0.00240284, -0.03440302 ], [ 0, -0.00240284, -0.03440302 ], [ 0.02609587, 0.03689364, -0.05399483 ], [ -0.02609587, -0.03689364, -0.05399483 ], [ 0.02609587, -0.03689364, -0.05399483 ], [ -0.02609587, 0.03689364, -0.05399483 ], [ -0.05157059, 0.01803134, -0.00160219 ], [ 0.05157059, -0.01803134, -0.00160219 ], [ -0.05157059, -0.01803134, -0.00160219 ], [ 0.05157059, 0.01803134, -0.00160219 ], [ 0, -0.01273767, -0.04408998 ], [ 0, 0.01273767, -0.04408998 ], [ -0.05489002, 0.02866118, 0.00772924 ], [ 0.05489002, -0.02866118, 0.00772924 ], [ -0.05489002, -0.02866118, 0.00772924 ], [ 0.05489002, 0.02866118, 0.00772924 ] ]
0
4.510314
pbe
true
6435dd0406b7d6df5f02b39223dfa5ba_31_Rb4Na4Al6Ge6O24
[ "N", "Ni", "Rb" ]
3
ABC
NNiRb
Rb1 Ni1 N1
3
[ 1, 1, 1 ]
3
[ [ 4.16294953, 0.81116492, 0.99712813 ], [ 0.09549446, 4.24016723, 0.99712813 ], [ 0.09549446, 0.11327476, 4.35436005 ] ]
agm001038018
[ [ 3.581863731471629, 4.2487780639702795, 5.222829575328114 ], [ 2.203793926869219, 2.6141227014646478, 3.213422107058236 ], [ 0.0059512678491515, 0.0070593462470717, 0.008677733175649701 ] ]
[{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}]
[ "N", "Rb", "Ni" ]
2023-11-16 06:57:59
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ -0.34154075, -0.02084695, -0.0256262 ], [ -0.02084695, -0.34869456, -0.0303976 ], [ -0.0256262, -0.0303976, -0.36133245 ] ]
-12.079713
[ 0.619, 0.017, 0.936 ]
[ [ -0.00323668, -0.00383932, -0.0047195 ], [ -0.00023867, -0.0002831, -0.00034801 ], [ 0.00347534, 0.00412242, 0.00506751 ] ]
2.006359
0.232862
pbe
true
7f1c58f619133c8aaf01027c5f8fcdb8_160_Rb1Ni1N1
[ "Al", "H", "N", "O", "P" ]
66
A21B5C4D2E
Al4HN2O21P5
Al8 H2 N4 O42 P10
5
[ 1, 1, 1 ]
3
[ [ -5.15229, 0, 0.12697919 ], [ 0.00571639, 0, -8.4004021 ], [ 0, -21.88608074, 0 ] ]
mp-1201890
[ [ -0.11221119484607579, -3.546958701834997, -5.757434607138188 ], [ -5.0343624151539235, -14.489999071834996, -2.515988302861813 ], [ -4.981825394726292, -20.198212186239527, -0.18470569303842105 ], [ -0.1647482152737073, -9.255171816239526, -8.08871721696158 ], [ -2.4125982797029124, -7.172760477510192, -4.278298678700103 ], [ -2.733975330297087, -18.11580084751019, -3.9951242312998985 ], [ -2.7015039861498544, -1.87240892250885, -1.4815137846046962 ], [ -2.4450696238501455, -12.815449292508852, -6.791909125395305 ], [ -2.608071174497801, -3.901160843923083, -3.9297289976771617 ], [ -2.5385024355021995, -14.844201213923082, -4.3436939123228395 ], [ -4.984059254073594, -6.518936795787469, -6.234839658650297 ], [ -0.16251435592640529, -17.46197716578747, -2.038583251349704 ], [ -2.448527406746948, -20.730038914422956, -2.0154172342845786 ], [ -2.698046203253052, -9.786998544422955, -6.258005675715423 ], [ -0.0142752384294784, -1.5381102011065275, -8.194770319324796 ], [ -5.132298371570521, -12.481150571106527, -0.07865259067520552 ], [ -4.993876514675091, -8.35994072446007, -2.6245428623960234 ], [ -0.152697095324908, -19.30298109446007, -5.648880047603978 ], [ -4.808935287855217, -10.499153008533927, -2.9613055693276644 ], [ -0.33763832214478234, -21.44219337853393, -5.312117340672336 ], [ -5.09709470525092, -5.094718257078983, -1.4726053159116663 ], [ -0.04947890474907929, -16.037758627078983, -6.800817594088335 ], [ -2.574483787890107, -6.347342262657609, -0.5427265438035755 ], [ -2.572089822109893, -17.29038263265761, -7.730696366196426 ], [ -4.074158421643109, -3.6532911308062497, -4.350548185649485 ], [ -1.072415188356891, -14.59633150080625, -3.9228747243505158 ], [ -2.3554857193089433, -3.1636881238904646, -2.5996964064966153 ], [ -2.791087890691057, -14.106728493890465, -5.673726503503385 ], [ -2.3177909918260022, -5.383270254796943, -3.7309572417212644 ], [ -2.8287826181739977, -16.326310624796943, -4.542465668278737 ], [ -1.6845606717679187, -3.30438739000451, -5.021222491622531 ], [ -3.4620129382320814, -14.24742776000451, -3.25220041837747 ], [ -3.5430843850747977, -6.6596231491138775, -5.728279960248684 ], [ -1.603489224925202, -17.602663519113875, -2.545142949751318 ], [ -0.07998583888762899, -5.033134765371155, -6.720160527987948 ], [ -5.066587771112371, -15.976175135371157, -1.5532623820120524 ], [ -0.05891366876638911, -7.390213572196995, -7.610422167566007 ], [ -5.0876599412336105, -18.333253942196993, -0.663000742433995 ], [ -0.8550961349129055, -6.973316344360297, -5.318089682435088 ], [ -4.2914774750870945, -17.916356714360298, -2.955333227564914 ], [ -2.7829664262422407, -0.3221830248262734, -2.336056066589003 ], [ -2.363607183757759, -11.265223394826274, -5.937366843410999 ], [ -2.6830126073236307, -19.897234585042238, -3.281315877552539 ], [ -2.4635610026763692, -8.95419421504224, -4.9921070324474615 ], [ -3.3068434387102927, -20.229257154047602, -0.8354623659621175 ], [ -1.8397301712897065, -9.286216784047602, -7.4379605440378835 ], [ -0.9703783326971624, -20.65753011007053, -1.6069438070499145 ], [ -4.1761952773028375, -9.714489740070528, -6.6664791029500865 ], [ -4.843284664099324, -0.055720867260003, -7.917569762900061 ], [ -0.3032889459006756, -10.998761237260004, -0.35585314709994076 ], [ -4.9428054266272605, -2.1936519401673404, -6.6880272241748875 ], [ -0.20376818337273941, -13.13669231016734, -1.5853956858251133 ], [ -4.250811330719128, -2.199469917010455, -0.7199896021513944 ], [ -0.8957622792808712, -13.142510287010456, -7.553433307848606 ], [ -1.4891927956772013, -1.774502634622497, -0.21393000741578133 ], [ -3.6573808143227984, -12.717543004622499, -8.05949290258422 ], [ -1.2049553622408185, -7.671955497031895, -2.9049202807527177 ], [ -3.941618247759181, -18.614995867031897, -5.368502629247284 ], [ -0.40383543837259994, -19.679541400049718, -7.102192315598451 ], [ -4.7427381716274, -8.736501030049718, -1.1712305944015498 ], [ -3.858546426976466, -7.487252295842814, -3.142851832897689 ], [ -1.288027183023534, -18.430292665842817, -5.130571077102312 ], [ -5.032613626172785, -9.710342765491914, -3.488110470332489 ], [ -0.1139599838272148, -20.653383135491914, -4.7853124396675115 ], [ -2.624729666990626, -0.1714875101950404, -5.638534548471065 ], [ -2.5218439430093733, -11.114527880195041, -2.634888361528935 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "H", "H", "N", "N", "N", "N", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2019-01-12 06:01:35
[ 0.12121212121212122, 0.030303030303030304, 0.06060606060606061, 0.6363636363636364, 0.15151515151515152 ]
[ [ 0.03464281, 0, -1.63658589 ], [ 0, 0.862871, 0 ], [ -1.63658591, 0, 3.09218089 ] ]
-445.247864
[ -0.001, -0.001, -0.003, -0.003, -0.004, -0.004, 0, 0, -0.003, -0.003, -0.014, -0.014, -0.008, -0.008, -0.002, -0.002, -0.007, -0.007, 0, 0, 1.902, 1.902, 1.892, 1.892, 0.018, 0.018, 0.024, 0.024, 0.095, 0.095, 0.024, 0.024, 0.149, 0.149, 0.064, 0.064, 0.22, 0.22, 0.206, 0.206, 0.048, 0.048, 0.184, 0.184, 0.085, 0.085, 0.071, 0.071, 0.058, 0.058, 0.017, 0.017, 0.02, 0.02, 0.012, 0.012, 0.16, 0.16, 0.055, 0.055, 0.115, 0.115, 0.045, 0.045, 1.543, 1.543 ]
[ [ 0.01484219, 0.01412876, -0.02177877 ], [ -0.01484219, 0.01412876, 0.02177877 ], [ -0.02084094, 0.00827348, -0.04479514 ], [ 0.02084094, 0.00827348, 0.04479514 ], [ -0.03080608, -0.01986997, -0.05642953 ], [ 0.03080608, -0.01986997, 0.05642953 ], [ -0.00132132, -0.00909073, -0.0063033 ], [ 0.00132132, -0.00909073, 0.0063033 ], [ -0.02870341, 0.10075204, -0.00362011 ], [ 0.02870341, 0.10075204, 0.00362011 ], [ -0.0106334, 0.03537246, 0.00922367 ], [ 0.0106334, 0.03537246, -0.00922367 ], [ 0.00987316, -0.05219873, -0.00302682 ], [ -0.00987316, -0.05219873, 0.00302682 ], [ -0.06973814, -0.11607257, -0.10678743 ], [ 0.06973814, -0.11607257, 0.10678743 ], [ 0.01280745, -0.0201562, -0.06596106 ], [ -0.01280745, -0.0201562, 0.06596106 ], [ -0.0544017, -0.05783274, 0.04327842 ], [ 0.0544017, -0.05783274, -0.04327842 ], [ -0.00227556, 0.03024833, -0.00063754 ], [ 0.00227556, 0.03024833, 0.00063754 ], [ 0.00973899, 0.0299783, 0.03624513 ], [ -0.00973899, 0.0299783, -0.03624513 ], [ 0.07833239, 0.05012131, -0.02179901 ], [ -0.07833239, 0.05012131, 0.02179901 ], [ 0.00075389, -0.01072592, -0.09242121 ], [ -0.00075389, -0.01072592, 0.09242121 ], [ -0.02990085, -0.07593716, 0.01387895 ], [ 0.02990085, -0.07593716, -0.01387895 ], [ 0.03405503, -0.06447721, -0.00725999 ], [ -0.03405503, -0.06447721, 0.00725999 ], [ -0.11196783, -0.01119689, 0.05803721 ], [ 0.11196783, -0.01119689, -0.05803721 ], [ 0.03005482, 0.01579741, -0.03126428 ], [ -0.03005482, 0.01579741, 0.03126428 ], [ -0.03078904, 0.00097967, 0.02789476 ], [ 0.03078904, 0.00097967, -0.02789476 ], [ -0.08631821, 0.10519556, -0.04390095 ], [ 0.08631821, 0.10519556, 0.04390095 ], [ -0.03097639, 0.04712711, 0.01694646 ], [ 0.03097639, 0.04712711, -0.01694646 ], [ -0.02196895, 0.00613641, 0.03605834 ], [ 0.02196895, 0.00613641, -0.03605834 ], [ -0.03267044, -0.02228694, 0.00014589 ], [ 0.03267044, -0.02228694, -0.00014589 ], [ -0.06129655, -0.01380292, 0.02995885 ], [ 0.06129655, -0.01380292, -0.02995885 ], [ -0.03154438, 0.14379308, -0.00363016 ], [ 0.03154438, 0.14379308, 0.00363016 ], [ -0.02590338, 0.00370766, 0.00345402 ], [ 0.02590338, 0.00370766, -0.00345402 ], [ -0.00060931, 0.04501234, 0.06299491 ], [ 0.00060931, 0.04501234, -0.06299491 ], [ 0.12633496, -0.01307289, -0.01704843 ], [ -0.12633496, -0.01307289, 0.01704843 ], [ 0.04949933, -0.01172267, -0.10093631 ], [ -0.04949933, -0.01172267, 0.10093631 ], [ 0.04583318, 0.02144948, -0.1112723 ], [ -0.04583318, 0.02144948, 0.1112723 ], [ 0.01553386, -0.10574142, 0.00831527 ], [ -0.01553386, -0.10574142, -0.00831527 ], [ 0.00880017, -0.11489729, 0.10138897 ], [ -0.00880017, -0.11489729, -0.10138897 ], [ -0.04685138, 0.06100887, 0.01446695 ], [ 0.04685138, 0.06100887, -0.01446695 ] ]
13.93
-0.339577
pbe
true
716caacf09f0b503ea9f7a11f6100ddf_4_Al8P10H2N4O42
[ "Sc", "Tl" ]
8
AB
ScTl
Sc4 Tl4
2
[ 1, 1, 1 ]
3
[ [ 4.93459951, 0, 0 ], [ 0, 6.1094369, 0 ], [ 0, 0, 6.33692751 ] ]
agm003261168
[ [ 3.7009496325, 5.27781240690403, 0.7778840867323914 ], [ 1.2336498775, 2.22309395690403, 2.3905796682676086 ], [ 3.7009496325, 3.88634294309597, 3.946347841732391 ], [ 1.2336498775, 0.8316244930959701, 5.5590434232676085 ], [ 3.7009496325, 2.228664663658188, 0.7250714991713004 ], [ 1.2336498775, 5.283383113658188, 2.4433922558286993 ], [ 3.7009496325, 0.826053786341812, 3.8935352541713 ], [ 1.2336498775, 3.8807722363418122, 5.6118560108287 ] ]
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]
[ "Sc", "Sc", "Sc", "Sc", "Tl", "Tl", "Tl", "Tl" ]
2023-11-16 06:57:59
[ 0.5, 0.5 ]
[ [ 4.7874804, 0, 0 ], [ 0, 4.9659247, 0 ], [ 0, 0, 4.8487887 ] ]
-36.670223
[ 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, -0.00097013, -0.00181298 ], [ 0, -0.00097013, 0.00181298 ], [ 0, 0.00097013, -0.00181298 ], [ 0, 0.00097013, 0.00181298 ], [ 0, 0.00428091, 0.00371727 ], [ 0, 0.00428091, -0.00371727 ], [ 0, -0.00428091, 0.00371727 ], [ 0, -0.00428091, -0.00371727 ] ]
-0.000002
5.61936
pbe
true
e2e9109c9f038142c6ebaf754da13799_62_Sc4Tl4
[ "Al", "H", "Na", "O", "P" ]
88
A12B4C3D2E
Al3H4NaO12P2
Na4 Al12 P8 H16 O48
5
[ 1, 1, 1 ]
3
[ [ 10.22672351, 0, 0 ], [ 0, 7.1823204, -0.00505556 ], [ 0, 1.45875066, 11.25690476 ] ]
agm005245446
[ [ 5.861741825264233, 5.921824925509342, 6.350721955332755 ], [ 9.462956004740914, 1.5739184685895309, 0.6650282236746968 ], [ 4.349594249740915, 7.06715259141047, 10.586820976325303 ], [ 0.7483800702642336, 2.7192461344906587, 4.9011272446672445 ], [ 5.793784429402403, 2.4819545439830715, 5.799145723211464 ], [ 9.542402204061114, 5.342910693830966, 0.1666011814728308 ], [ 4.429040449061115, 3.298160366169035, 11.085248018527167 ], [ 0.6804226744024028, 6.159116516016928, 5.452703476788535 ], [ 7.326134897219726, 1.8013121828620746, 3.308327649694798 ], [ 8.013913347041168, 6.11282280074814, 8.920756739758092 ], [ 2.900551592041167, 2.5282482592518605, 2.331092460241907 ], [ 2.2127731422197265, 6.839758877137926, 7.943521550305201 ], [ 7.7297113712242105, 3.3153105056344776, 7.98640224800453 ], [ 7.592736784143208, 6.206094308972302, 2.3531298253708353 ], [ 2.479375029143208, 2.434976751027698, 8.898719374629163 ], [ 2.6163496162242104, 5.325760554365522, 3.26544695199547 ], [ 8.276414931440549, 4.341640685590021, 4.829689495130035 ], [ 7.05420539868371, 1.4392371239853425, 10.458058036091753 ], [ 1.9408436436837107, 7.2018339360146575, 0.7937911639082459 ], [ 3.1630531764405494, 4.299430374409978, 6.422159704869964 ], [ 8.465685607732933, 7.987788844070709, 6.320632070284496 ], [ 6.86943417393402, 3.664290089119524, 0.6916253331374788 ], [ 1.7560724189340207, 4.976780970880476, 10.56022386686252 ], [ 3.3523238527329338, 0.6532822159292904, 4.9312171297155025 ], [ 5.526226139296266, 7.057833648858606, 3.355317602005152 ], [ 9.80979124189316, 4.183144448680389, 8.978470761965978 ], [ 4.696429486893161, 4.4579266113196105, 2.273378438034022 ], [ 0.41286438429626626, 1.5832374111413934, 7.896531597994848 ], [ 9.253828201676397, 7.629968664835661, 3.6170195679865125 ], [ 6.165962203283074, 4.7337322985020425, 9.328660939254542 ], [ 1.0526004482830744, 3.907338761497958, 1.9231882607454573 ], [ 4.140466446676398, 1.0111023951643385, 7.634829632013487 ], [ 5.199717230990791, 3.255176850461301, 3.5914909578584173 ], [ 10.143235709548648, 7.558161546919674, 9.214539689364535 ], [ 5.0298739545486475, 1.0829095130803261, 2.0373095106354646 ], [ 0.08635547599079099, 5.3858942095387, 7.660358242141582 ], [ 5.4240448086737505, 2.632144706041641, 8.193219504078195 ], [ 0.31068305367375026, 6.008926353958358, 3.058629695921805 ], [ 9.154442039123635, 4.3290131025253356, 2.4315780464644035 ], [ 4.041080284123636, 4.312057957474665, 8.820271153535595 ], [ 7.380534316655409, 3.903532031341225, 6.044102524310847 ], [ 7.963295974493952, 6.759813867066138, 0.4381975388421792 ], [ 2.849934219493952, 1.881257192933862, 10.81365166115782 ], [ 2.2671725616554097, 4.737539028658776, 5.207746675689153 ], [ 9.660993130693306, 4.788502405100683, 5.322018436348871 ], [ 5.669238890739279, 1.9181578573238767, 10.93841771949491 ], [ 0.5558771357392784, 6.722913202676123, 0.3134314805050896 ], [ 4.547631375693307, 3.852568654899317, 5.929830763651129 ], [ 7.287870281733005, 1.2155533687398876, 5.369682769323742 ], [ 8.069938406446, 5.501538843501855, 11.011454598972522 ], [ 2.956576651446, 3.1395322164981447, 0.2403946010274776 ], [ 2.174508526733005, 7.425517691260112, 5.882166430676258 ], [ 7.512719729116679, 5.458937521543542, 4.090564772069526 ], [ 7.828657068795398, 2.552113060758241, 9.724149297485026 ], [ 2.715295313795398, 6.088957999241759, 1.5276999025149745 ], [ 2.39935797411668, 3.182133538456458, 7.161284427930473 ], [ 7.99552958432512, 6.79876517591674, 7.175732228803595 ], [ 7.331183830616613, 2.4793728905580816, 1.5555640177057883 ], [ 2.2178220756166134, 6.161698169441919, 9.696285182294211 ], [ 2.882167829325121, 1.8423058840832598, 4.076116971196404 ], [ 6.1553675222611846, 2.36047985927982, 7.59116035969483 ], [ 9.195505299766102, 5.2113783250172965, 1.9944282984616137 ], [ 4.082143544766104, 3.4296927349827033, 9.257420901538385 ], [ 1.0420057672611849, 6.280591200720179, 3.66068884030517 ], [ 8.651773114065595, 0.5751322834523219, 2.8560780255084977 ], [ 6.684593611998933, 4.877953507806212, 8.503267029564869 ], [ 1.571231856998933, 3.7631175521937883, 2.7485821704351303 ], [ 3.5384113590655955, 8.065938776547679, 8.395771174491502 ], [ 8.568824875546632, 3.127866595790592, 3.885657443920307 ], [ 6.77912197861721, 7.366020210005331, 9.59323042713164 ], [ 1.6657602236172109, 1.275050849994668, 1.6586187728683581 ], [ 3.4554631205466313, 5.513204464209408, 7.366191756079693 ], [ 9.098914407550328, 4.542756793919052, 8.399838586266439 ], [ 6.230440263272333, 7.42191100233955, 2.7705454723608565 ], [ 1.1170785082723331, 1.219160057660451, 8.481303727639144 ], [ 3.9855526525503286, 4.098314266080948, 2.8520106137335612 ], [ 8.886495031256883, 2.007837948995791, 7.213292035893131 ], [ 6.441876851436467, 4.871427423079059, 1.5712826736337102 ], [ 1.3285150964364674, 3.769643636920941, 9.68056652636629 ], [ 3.7731332762568837, 6.633233111004209, 4.0385571641068685 ], [ 5.896250369740201, 2.67751035219553, 4.004284835768537 ], [ 9.446023414090936, 6.982937462387865, 9.631123744593044 ], [ 4.332661659090937, 1.6581335976121356, 1.6207254554069557 ], [ 0.7828886147402022, 5.96356070780447, 7.247564364231462 ], [ 9.68301719790997, 7.613061580787275, 5.429777078782207 ], [ 5.661018241313, 4.741824635032998, 11.042522552914363 ], [ 0.547656486313, 3.899246424967002, 0.2093266470856372 ], [ 4.569655442909972, 1.0280094792127252, 5.822072121217792 ] ]
[{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Na", "Na", "Na", "Na", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "P", "P", "P", "P", "P", "P", "P", "P", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.13636363636363635, 0.18181818181818182, 0.045454545454545456, 0.5454545454545454, 0.09090909090909091 ]
[ [ 0.5450697, 0, 0 ], [ 0, 0.7354924, 0.0044695 ], [ 0, 0.00446946, 0.6611267 ] ]
-581.219388
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00065485, -0.00039995, -0.00084297 ], [ 0.00006077, 0.00027824, 0.00203251 ], [ 0.00006077, -0.00027824, -0.00203251 ], [ -0.00065485, 0.00039995, 0.00084297 ], [ 0.00157275, -0.00058054, 0.00082234 ], [ -0.00052591, -0.00053107, 0.00292939 ], [ -0.00052591, 0.00053107, -0.00292939 ], [ 0.00157275, 0.00058054, -0.00082234 ], [ -0.00139336, 0.00040524, 0.00078032 ], [ -0.00184027, -0.0010652, -0.0000175 ], [ -0.00184027, 0.0010652, 0.0000175 ], [ -0.00139336, -0.00040524, -0.00078032 ], [ 0.00120254, 0.00045641, -0.00142241 ], [ 0.00116189, -0.00063979, 0.00062004 ], [ 0.00116189, 0.00063979, -0.00062004 ], [ 0.00120254, -0.00045641, 0.00142241 ], [ 0.00067978, -0.00296301, -0.00158359 ], [ -0.00202622, 0.0003178, 0.00057858 ], [ -0.00202622, -0.0003178, -0.00057858 ], [ 0.00067978, 0.00296301, 0.00158359 ], [ -0.00350814, 0.0016625, 0.00055562 ], [ -0.00153463, -0.0003299, 0.0039853 ], [ -0.00153463, 0.0003299, -0.0039853 ], [ -0.00350814, -0.0016625, -0.00055562 ], [ 0.00270636, 0.00034105, -0.0015252 ], [ -0.00271164, 0.00031859, -0.00118878 ], [ -0.00271164, -0.00031859, 0.00118878 ], [ 0.00270636, -0.00034105, 0.0015252 ], [ -0.0031795, -0.00116103, 0.00040108 ], [ 0.00184076, -0.00165999, -0.00144856 ], [ 0.00184076, 0.00165999, 0.00144856 ], [ -0.0031795, 0.00116103, -0.00040108 ], [ 0.00190066, -0.00031219, 0.00051321 ], [ 0.00088474, 0.00045419, 0.0000355 ], [ 0.00088474, -0.00045419, -0.0000355 ], [ 0.00190066, 0.00031219, -0.00051321 ], [ 0.00038512, -0.00069598, 0.00003909 ], [ 0.00038512, 0.00069598, -0.00003909 ], [ 0.00041502, 0.00337835, -0.00118109 ], [ 0.00041502, -0.00337835, 0.00118109 ], [ 0.00262309, 0.00155724, -0.00131433 ], [ -0.00316202, -0.00094678, -0.00125355 ], [ -0.00316202, 0.00094678, 0.00125355 ], [ 0.00262309, -0.00155724, 0.00131433 ], [ -0.00062085, -0.00086004, -0.00044157 ], [ 0.00216082, -0.00046423, -0.00091032 ], [ 0.00216082, 0.00046423, 0.00091032 ], [ -0.00062085, 0.00086004, 0.00044157 ], [ 0.00224751, -0.00184463, 0.00027058 ], [ -0.00142531, 0.00068851, 0.00101803 ], [ -0.00142531, -0.00068851, -0.00101803 ], [ 0.00224751, 0.00184463, -0.00027058 ], [ 0.00151571, -0.00250452, 0.00211206 ], [ 0.00072583, -0.00181813, -0.00043456 ], [ 0.00072583, 0.00181813, 0.00043456 ], [ 0.00151571, 0.00250452, -0.00211206 ], [ 0.00250241, 0.00060711, -0.00200578 ], [ -0.00192326, 0.00026978, -0.00183739 ], [ -0.00192326, -0.00026978, 0.00183739 ], [ 0.00250241, -0.00060711, 0.00200578 ], [ -0.00200534, -0.00243398, -0.00066091 ], [ 0.00230681, -0.00139364, 0.00076401 ], [ 0.00230681, 0.00139364, -0.00076401 ], [ -0.00200534, 0.00243398, 0.00066091 ], [ 0.00173231, -0.00207658, 0.00162696 ], [ -0.00132571, 0.00169913, 0.00154569 ], [ -0.00132571, -0.00169913, -0.00154569 ], [ 0.00173231, 0.00207658, -0.00162696 ], [ 0.0002303, 0.00352355, 0.00127932 ], [ -0.00127113, 0.00035664, 0.00157229 ], [ -0.00127113, -0.00035664, -0.00157229 ], [ 0.0002303, -0.00352355, -0.00127932 ], [ 0.00254893, -0.00019086, 0.00196218 ], [ -0.00395638, -0.0013678, -0.00001544 ], [ -0.00395638, 0.0013678, 0.00001544 ], [ 0.00254893, 0.00019086, -0.00196218 ], [ -0.00030044, -0.00085418, 0.00011951 ], [ 0.00367606, -0.00006861, -0.00083453 ], [ 0.00367606, 0.00006861, 0.00083453 ], [ -0.00030044, 0.00085418, -0.00011951 ], [ -0.00043586, -0.00059805, 0.00010196 ], [ 0.00080728, 0.0019256, -0.00028556 ], [ 0.00080728, -0.0019256, 0.00028556 ], [ -0.00043586, 0.00059805, -0.00010196 ], [ -0.00260099, -0.00123085, 0.00111331 ], [ 0.00051434, 0.00058548, 0.00033072 ], [ 0.00051434, -0.00058548, -0.00033072 ], [ -0.00260099, 0.00123085, -0.00111331 ] ]
-0.000071
0
pbe
true
fe7603d8bc6d63a58346c5393148b3e6_4_Na4Al12P8H16O48
[ "Sc", "Tm" ]
5
A4B
ScTm4
Tm4 Sc1
2
[ 1, 1, 1 ]
3
[ [ 3.40864751, 0.00141683, 0.53914801 ], [ 1.6568214, 2.97889568, 0.539149 ], [ -0.5079427, -0.2988559, 14.10253005 ] ]
agm005543750
[ [ 0.8158427608053529, 0.4800067960165247, 5.833001738159309 ], [ 3.7416834491946473, 2.201449813983475, 9.347825321840691 ], [ 2.9531156680254353, 1.7374885198529797, 3.372999654639008 ], [ 1.604410541974565, 0.9439680901470204, 11.807827405360992 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}]
[ "Tm", "Tm", "Tm", "Tm", "Sc" ]
2023-11-16 06:57:59
[ 0.2, 0.8 ]
[ [ 0.8864628, 0.01820752, -0.00597515 ], [ 0.01820752, 0.8662288, -0.00351549 ], [ -0.00597689, -0.00351651, 0.9961325 ] ]
-23.998689
[ 0, 0, 0, 0, 0 ]
[ [ 0.00004458, 0.00002623, -0.00268942 ], [ -0.00004458, -0.00002623, 0.00268942 ], [ -0.00162788, -0.00095778, -0.00354147 ], [ 0.00162788, 0.00095778, 0.00354147 ], [ 0, 0, 0 ] ]
-0.000235
8.117
pbe
true
343fcfccf1ff8de2d9aeef4d55fc1bf0_166_Tm4Sc1
[ "Al", "H", "Na", "O", "Si" ]
46
A12B4C3D2E2
Al2H4Na2O12Si3
Al4 H8 Na4 O24 Si6
5
[ 1, 1, 1 ]
3
[ [ 8.78250058, 0.67895086, 2.14651831 ], [ 3.80085238, 8.09433037, 0.36617254 ], [ -0.39246423, -0.38767698, 7.62017888 ] ]
mp-684868
[ [ 6.275196899088194, 5.24345261118817, 7.681298488823459 ], [ 0.7916577802660163, -0.0575581118395259, 2.980284625714145 ], [ 3.7842553580311216, 2.2370805315217455, 6.350710106380261 ], [ 8.933598356775738, 2.758054067658154, 9.14970012956174 ], [ 10.35012841834964, 5.771831135861667, 9.339162227601912 ], [ 8.9614767746286, 7.198712414430912, 7.22803016609902 ], [ 5.874564166984607, 4.818897055005379, 4.539508127789408 ], [ 5.681876026618757, 1.7418513994855163, 8.631977658853442 ], [ 6.6033803020923525, 0.8557469079648526, 3.8646817439398857 ], [ 1.45997500729473, 3.4866381566982465, 4.601960522158524 ], [ 4.04297640293474, 7.336328738453922, 0.7284395756338323 ], [ 6.292158801984878, 7.698627228681804, 5.649377644165015 ], [ 7.379655539025098, 2.6822439676987155, 6.276937554328792 ], [ 4.414581170329323, 4.5960216193213785, 1.9066159741844064 ], [ 10.67943663890446, 6.971630684973887, 8.240498661983347 ], [ 2.2389866880974973, 4.268399266171244, 3.6230152463391043 ], [ 3.8492707631411944, 6.514901544701042, 6.949901230632645 ], [ 9.340862449885401, 5.5397293498637685, 6.92529601881238 ], [ 7.618569494470295, 3.683123024902183, 3.6716117408116875 ], [ 7.896519370297431, 5.126813423427678, 2.5464304983511865 ], [ 1.5689332544055765, 0.38942085167252405, 7.2827055748248135 ], [ 2.417950559934608, 2.879319063171343, 2.2822753087603194 ], [ 1.898469329032231, 3.627322061075602, 6.220709498542851 ], [ 2.570448313978304, 0.6792733087923033, 3.959576537603056 ], [ 8.880164951394335, 3.330203911479191, 6.361557908392422 ], [ 2.6769332012229974, 2.1995777513610144, 4.044579973191381 ], [ 5.151013045559476, 0.388826358003924, 4.498526044214185 ], [ 5.426206369037138, 6.504532252069302, 4.918932221822934 ], [ 8.991512421319973, 6.563262035813932, 1.653115475982798 ], [ 5.230147371441676, 3.6920639869543255, 0.8714783547655712 ], [ 7.538499881757185, 1.6134365326464324, 5.016258773402669 ], [ 6.395079694656963, 1.979224529571576, 2.7186821986574263 ], [ 2.750467895609432, 4.552104827040054, 1.2763841008746963 ], [ 9.908826897116926, 7.558436350337094, 5.642833991991754 ], [ 7.461554177696812, 4.639100093826703, 3.750984613185277 ], [ 0.7825919272314016, 0.6628547379603066, 0.7752754049345497 ], [ 2.4185466596483933, 3.0924428848105103, 1.2940630119714935 ], [ 4.837991334477265, 6.164420826705739, 1.6148010181425971 ], [ 4.575412868104189, 4.323125366149924, 3.4613725757758242 ], [ 1.8448531339243999, 0.6743631383792672, 6.353838198509561 ], [ 11.223068607123592, 7.743317207865906, 3.2914884330670033 ], [ 7.19617480747838, 2.037656278285012, 7.746216237191957 ], [ 7.387057777357075, 6.83994441687127, 6.463847338459486 ], [ 4.82616238345923, 0.6090699972158953, 7.681774642531807 ], [ 6.133918565032916, 3.7110530206129684, 5.92050727345297 ], [ 8.281477436513766, 5.266089820956025, 1.5611508916233718 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "Na", "Na", "Na", "Na", "Al", "Al", "Al", "Al", "Si", "Si", "Si", "Si", "Si", "Si", "H", "H", "H", "H", "H", "H", "H", "H", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2013-10-22 17:38:27
[ 0.08695652173913043, 0.17391304347826086, 0.08695652173913043, 0.5217391304347826, 0.13043478260869565 ]
[]
-276.835891
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[]
0
1.873863
pbe
true
06e9a439dd3eaeaff3804c39489b6211_1_Na4Al4Si6H8O24
[ "Al", "La", "Zn" ]
10
A3BC
AlLa3Zn
La6 Al2 Zn2
3
[ 1, 1, 1 ]
3
[ [ 5.30085587, 0, 1.21137693 ], [ 0, 5.43849804, 0 ], [ 0.46787699, 0, 10.15628961 ] ]
agm005780438
[ [ 4.064061910014722, 1.35962451, 2.331981674812 ], [ 2.45057099891206, 1.35962451, 9.392414990596388 ], [ 3.264695611384077, 1.35962451, 5.830042199849383 ], [ 1.4540840892672207, 4.07887353, 1.5492635837075335 ], [ 5.141459649876298, 4.07887353, 9.82107625224578 ], [ 0.6400230870656436, 4.07887353, 5.111650910977696 ], [ 2.8614999918790303, 4.07887353, 7.5943571561043335 ], [ 1.0432028040030799, 1.35962451, 3.347332320591956 ], [ 3.6962608806975155, 4.07887353, 3.9414749659105763 ], [ 5.509271280905245, 1.35962451, 8.211585383901063 ] ]
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "La", "La", "La", "La", "La", "La", "Al", "Al", "Zn", "Zn" ]
2023-11-16 06:57:59
[ 0.2, 0.6, 0.2 ]
[ [ 0.85055864, 0, -0.02444931 ], [ 0, 0.99161154, 0 ], [ -0.02444931, 0, 0.9519581 ] ]
-42.172731
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.00033629, 0, -0.00147155 ], [ 0.00030681, 0, -0.00134257 ], [ 0.00107569, 0, -0.0047071 ], [ -0.00030681, 0, 0.00134257 ], [ -0.00033629, 0, 0.00147155 ], [ -0.00107569, 0, 0.0047071 ], [ -0.00077441, 0, 0.00338873 ], [ 0.00077441, 0, -0.00338873 ], [ -0.00062693, 0, 0.00274337 ], [ 0.00062693, 0, -0.00274337 ] ]
-0.000002
9.94508
pbe
true
8c7176971051ef45788c83b7e3ab0a65_63_La6Al2Zn2
[ "Al", "H", "Na", "O", "Si" ]
48
A13B4C3D3E
Al3HNa4O13Si3
Al6 H2 Na8 O26 Si6
5
[ 1, 1, 1 ]
3
[ [ 8.83786402, 0.02819742, 0.02819742 ], [ 0.02819742, 8.83786402, -0.02819742 ], [ 0.02819742, -0.02819742, 8.83786402 ] ]
mp-39140
[ [ 1.4999339671044054, 1.3960772282633387, 1.3980939912590953 ], [ 1.3601209967551693, 7.50594044324483, 7.50594044324483 ], [ 3.051052201736661, 2.9189980428955944, 5.817026001259094 ], [ 3.049035438740904, 5.815009238263338, 2.918998042895595 ], [ 5.750855586755169, 3.115205853244831, 3.1152058532448303 ], [ 5.947063397104405, 5.817026001259094, 5.815009238263338 ], [ 7.469984211736661, 1.3980939912590953, 7.366127472895593 ], [ 7.467967448740905, 7.366127472895593, 1.3960772282633387 ], [ 0.027940546702895003, 2.1947670479280297, 4.395727435095236 ], [ 2.2523623820719703, 4.390991463297105, 8.814659445095236 ], [ 4.475069976702894, 8.814659445095234, 6.613699057928029 ], [ 4.470334004904764, 8.838120893297104, 2.1947670479280297 ], [ 6.671294392071971, 4.395727435095235, 8.838120893297104 ], [ 0.0514019949047638, 6.613699057928029, 4.390991463297105 ], [ 8.857460052239777, 4.423879504278297, 2.216004741775877 ], [ 0.051447345721703605, 4.399335977760222, 6.606739331775877 ], [ 2.2593221082241226, 8.814614094278296, 4.399335977760222 ], [ 4.4667254622397765, 6.606739331775877, 8.814614094278296 ], [ 4.442181935721703, 2.216004741775877, 0.008601387760222798 ], [ 6.650056698224122, 0.008601387760222798, 4.423879504278297 ], [ 3.7766940272875202, 5.0893674127124795, 5.0893674127124795 ], [ 8.16742861728752, 0.6986328227124797, 0.6986328227124797 ], [ 8.730286807439795, 0.1357746325602064, 0.1357746325602064 ], [ 0.6821983188619198, 3.1913292206749957, 5.693285478202278 ], [ 0.6675925715114994, 5.605367016860814, 3.087771026953371 ], [ 1.2276027893250048, 3.76493111113808, 1.2743534682022786 ], [ 1.2507397613244229, 5.045100649127326, 7.522408103263424 ], [ 1.331160983046629, 1.186435006860814, 3.7795368584885 ], [ 1.3436533367365766, 7.615321678675577, 5.045100649127327 ], [ 3.143479237816935, 0.6054833302700977, 5.637914329891953 ], [ 3.172775961797721, 8.18386312113808, 3.1913292206749957 ], [ 3.2606944231391854, 3.087771026953371, 8.1984688684885 ], [ 3.2281471101080457, 5.722582202183064, 0.6054833302700978 ], [ 3.8134486797299023, 1.303650192183064, 1.2189823198919538 ], [ 3.8209607908726726, 7.522408103263423, 7.615321678675577 ], [ 4.339552217439793, 4.526509222560206, 4.526509222560206 ], [ 5.101130328861919, 1.2743534682022786, 7.638458650674996 ], [ 5.086524581511498, 7.53490045695337, 1.186435006860814 ], [ 5.641474351324423, 3.131673513263423, 0.6543660591273275 ], [ 5.674732219325004, 5.693285478202277, 8.18386312113808 ], [ 5.734387926736576, 0.6543660591273275, 3.2245870886755768 ], [ 5.778290413046629, 8.1984688684885, 5.605367016860814 ], [ 7.562411247816936, 1.2189823198919538, 5.052612760270097 ], [ 7.591707971797721, 7.638458650674996, 3.76493111113808 ], [ 7.647079120108046, 5.052612760270097, 1.303650192183064 ], [ 7.679626433139185, 3.7795368584885, 7.53490045695337 ], [ 8.211695380872673, 3.2245870886755768, 3.1316735132634235 ], [ 8.260578109729902, 5.637914329891953, 5.722582202183064 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Al", "Al", "Al", "Al", "Al", "Al", "Si", "Si", "Si", "Si", "Si", "Si", "H", "H", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2019-10-23 12:18:14
[ 0.125, 0.041666666666666664, 0.16666666666666666, 0.5416666666666666, 0.125 ]
[ [ 1.49563257, 0.06207632, 0.06207632 ], [ 0.06207632, 1.49563257, -0.06207632 ], [ 0.06207632, -0.06207632, 1.49563257 ] ]
-325.267934
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.01450875, 0.00724354, 0.01159524 ], [ 0.01174666, -0.01174666, -0.01174666 ], [ -0.00724354, -0.01450875, 0.01159524 ], [ -0.01159524, 0.00724354, -0.01450875 ], [ 0.01174666, -0.01174666, -0.01174666 ], [ 0.01450875, 0.01159524, 0.00724354 ], [ -0.00724354, 0.01159524, -0.01450875 ], [ -0.01159524, -0.01450875, 0.00724354 ], [ -0.00064511, 0.0004529, 0.00651522 ], [ -0.0004529, 0.00064511, 0.00651522 ], [ -0.00064511, 0.00651522, 0.0004529 ], [ -0.00651522, 0.00064511, 0.0004529 ], [ -0.0004529, 0.00651522, 0.00064511 ], [ -0.00651522, 0.0004529, 0.00064511 ], [ 0.01501112, 0.00360369, -0.01235854 ], [ -0.00360369, -0.01501112, -0.01235854 ], [ 0.01235854, 0.00360369, -0.01501112 ], [ 0.01501112, -0.01235854, 0.00360369 ], [ -0.00360369, -0.01235854, -0.01501112 ], [ 0.01235854, -0.01501112, 0.00360369 ], [ -0.01970956, 0.01970956, 0.01970956 ], [ -0.01970956, 0.01970956, 0.01970956 ], [ 0.0028615, -0.0028615, -0.0028615 ], [ 0.03014188, 0.00228985, 0.02005205 ], [ 0.0321337, 0.01562244, -0.01710683 ], [ -0.00228985, -0.03014188, 0.02005205 ], [ 0.0119716, 0.02994252, -0.01552528 ], [ 0.01710683, 0.01562244, -0.0321337 ], [ 0.01552528, -0.0119716, 0.02994252 ], [ -0.00747719, 0.03267749, 0.00553905 ], [ -0.02005205, -0.03014188, 0.00228985 ], [ -0.01562244, -0.01710683, -0.0321337 ], [ -0.00553905, 0.00747719, 0.03267749 ], [ -0.03267749, 0.00747719, 0.00553905 ], [ -0.02994252, -0.01552528, -0.0119716 ], [ 0.0028615, -0.0028615, -0.0028615 ], [ 0.03014188, 0.02005205, 0.00228985 ], [ 0.0321337, -0.01710683, 0.01562244 ], [ 0.0119716, -0.01552528, 0.02994252 ], [ -0.00228985, 0.02005205, -0.03014188 ], [ 0.01552528, 0.02994252, -0.0119716 ], [ 0.01710683, -0.0321337, 0.01562244 ], [ -0.00747719, 0.00553905, 0.03267749 ], [ -0.02005205, 0.00228985, -0.03014188 ], [ -0.00553905, 0.03267749, 0.00747719 ], [ -0.01562244, -0.0321337, -0.01710683 ], [ -0.02994252, -0.0119716, -0.01552528 ], [ -0.03267749, 0.00553905, 0.00747719 ] ]
0
0.464781
pbe
true
8037fb6ff7edf16cb36e8e4cd4b1eee4_161_Na8Al6Si6H2O26
[ "Al", "La", "Zr" ]
4
A2BC
Al2LaZr
La1 Zr1 Al2
3
[ 1, 1, 1 ]
3
[ [ 3.27999713, 0.01539891, 0 ], [ -0.01618589, 3.28000975, 0 ], [ 0, 0, 8.53814802 ] ]
agm003933433
[ [ 0, 0, 0.1903222352656962 ], [ 1.63190562, 1.64770433, 1.702770543961818 ], [ 1.63190562, 1.64770433, 6.902561772126115 ], [ 0, 0, 4.01156756402785 ] ]
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}]
[ "Al", "Al", "Zr", "La" ]
2023-11-16 06:57:59
[ 0.5, 0.25, 0.25 ]
[ [ 1.9442382, 0.0653105, 0 ], [ 0.0653105, 1.9455155, 0 ], [ 0, 0, 1.9497393 ] ]
-21.415797
[ 0, 0, 0.002, 0.001 ]
[ [ 0, 0, 0.00374899 ], [ 0, 0, -0.00406628 ], [ 0, 0, 0.00095171 ], [ 0, 0, -0.00063442 ] ]
0.005847
4.882796
pbe
true
a169cbe6002d697b32a53c3402058451_99_La1Zr1Al2
[ "Al", "Li", "Mn" ]
5
A3BC
AlLiMn3
Li1 Mn3 Al1
3
[ 1, 1, 1 ]
3
[ [ 4.1427999, 0, 0 ], [ 0, 4.1427999, 0 ], [ 0, 0, 4.1427999 ] ]
agm002516313
[ [ 0, 2.07139995, 0 ], [ 0, 0, 2.07139995 ], [ 2.07139995, 0, 0 ], [ 2.07139995, 2.07139995, 2.07139995 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}]
[ "Mn", "Mn", "Mn", "Al", "Li" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.6 ]
[ [ 2.2380643, 0, 0 ], [ 0, 2.2380643, 0 ], [ 0, 0, 2.2380643 ] ]
-29.013935
[ 2.985, 3.361, 2.81, -0.118, -0.049 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
9.062278
1.844585
pbe
true
d50313019bb3fbe15b8270e2cd0c6c79_221_Li1Mn3Al1
[ "Al", "K", "Na", "O", "Si" ]
56
A16B4C4D3E
Al4KNa3O16Si4
Al8 K2 Na6 O32 Si8
5
[ 1, 1, 1 ]
3
[ [ 10.26215398, 0.02171559, -0.01163569 ], [ -5.11261633, 8.69365049, -0.02280404 ], [ -0.00928628, -0.02814035, 8.50705958 ] ]
mp-695074
[ [ 0.008142699185237407, 0.11360075807514577, 8.332676788183178 ], [ 10.19422443412705, 0.0688648727598033, 4.083002334164122 ], [ 7.267773407556662, 4.653654583105592, 4.092626354294461 ], [ 5.761599610559943, 0.03159005158884989, 4.1453053636223585 ], [ 2.2906876080213667, 3.734676870659359, 4.219465431509618 ], [ 2.8154848539376354, 4.724330642717538, 8.332872308311527 ], [ 4.572233299450176, 0.136790164039763, 0.0030887474231681995 ], [ -2.249766156897354, 3.8480161921052805, 8.386601753400395 ], [ -0.7183497080175453, 2.879440652729286, 5.779341156113799 ], [ -0.02698635859138322, 5.905216437285838, 1.5241062565391614 ], [ 2.214136332695268, 2.083086729580306, 1.590651306599247 ], [ 2.2453879511024866, 2.031147279779398, 6.802715469913015 ], [ 2.909068719116392, 6.641016497898892, 5.734536485348885 ], [ 5.1616479147861165, 2.856027799349388, 5.813074020391184 ], [ 5.850733744408902, 5.805387320868814, 1.5156319164021896 ], [ 7.349499707009433, 0.7921225600263719, 1.4694048272936038 ], [ -2.154785227102424, 7.826676292676813, 5.750825841229067 ], [ -2.2159566932347823, 7.826160141418788, 2.679107243171039 ], [ -0.7205320689367819, 2.950984332574783, 2.560263209448646 ], [ -0.015111032209296275, 5.877434256469733, 6.804965889681372 ], [ 2.875693866016607, 6.591799291440622, 2.5337486263947118 ], [ 5.178194956310686, 2.8078194161731913, 2.5114235773791256 ], [ 5.899476820964634, 5.8119751633470615, 6.810039566670137 ], [ 7.3074926688258435, 0.8141093014874217, 6.850968406176509 ], [ -3.380771039786926, 6.732196407830573, 5.852687215118349 ], [ -3.3652093434923747, 6.66607983098498, 2.6453052298189426 ], [ -2.2174867986137494, 8.458031228639452, 4.228400611522573 ], [ -1.3018062991828536, 2.990885940420742, 4.09895055395944 ], [ -0.9025078510658073, 4.421447890404695, 1.8628110543032084 ], [ -0.7950419442595134, 4.491675832650639, 6.492307149817891 ], [ -0.7111766513773787, 7.260179001591301, 2.4305838555542993 ], [ -0.6831635717398371, 7.090538771608303, 5.8617090763679816 ], [ -0.2653551767146022, 6.330476477289243, 8.34639830572278 ], [ 0.8366918747718336, 2.455526955920807, 2.633603873303732 ], [ 0.8226329308694313, 2.0876875658051954, 5.786061753728683 ], [ 1.5753448998716877, 5.751469721422232, 6.462644339568153 ], [ 1.6851586413364554, 5.694928571320594, 1.8594926820782414 ], [ 1.9059146611928013, 2.491300323772509, 8.454746773234033 ], [ 2.4736029638440087, 8.18122093909007, 2.603100706250433 ], [ 2.5148577805596433, 0.3314710375045793, 1.674511854771534 ], [ 2.558474679647847, 8.369400693079799, 5.696052210272148 ], [ 2.785314682492908, 0.3032177881907518, 6.86757917122028 ], [ 3.143095567314521, 6.084496629986021, 4.075317054477084 ], [ 3.4831891981849625, 3.0905395232562154, 6.163232362342538 ], [ 3.5730133041641126, 2.980863088137688, 2.266983122381674 ], [ 4.219225885016494, 6.4306725919385, 1.6086766456234558 ], [ 4.377865234408369, 6.381258221421817, 6.681918335547375 ], [ 5.493895082283576, 2.6038121898096045, 4.099804217524213 ], [ 5.7453180591721695, 1.4784407023266046, 1.729567073631406 ], [ 5.8016067303652505, 1.3952668879870096, 6.585876243877608 ], [ 5.997087859823386, 4.130249224052674, 1.9923945895045505 ], [ 6.103717242728521, 4.296784294669086, 6.2627315907609145 ], [ 6.405517018595724, 5.936505844518455, 8.356715019843069 ], [ 7.344619215860976, 0.1285283397086405, 8.338628446983954 ], [ 8.421868630753906, 2.0054638270930876, 6.800047430441642 ], [ 8.683273900521783, 1.9213819376823458, 1.6259008170744613 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "K", "K", "Na", "Na", "Na", "Na", "Na", "Na", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2019-10-22 23:47:54
[ 0.14285714285714285, 0.03571428571428571, 0.10714285714285714, 0.5714285714285714, 0.14285714285714285 ]
[ [ -0.18321705, 0.05495339, 0.1058505 ], [ 0.0549536, -0.04348819, 0.046189 ], [ 0.10585065, 0.04618899, -0.14965816 ] ]
-396.04224
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.01761282, 0.02294631, 0.00459018 ], [ -0.00418714, 0.03102892, 0.00408113 ], [ -0.00348201, 0.00726476, 0.0021213 ], [ -0.00785989, -0.02298685, 0.0053275 ], [ 0.00138924, -0.00158157, -0.00318418 ], [ -0.00367015, 0.00670047, 0.00504411 ], [ -0.00410567, 0.0287241, -0.0113814 ], [ -0.01786768, -0.00425702, 0.00111164 ], [ -0.00857318, 0.02034007, 0.0059208 ], [ -0.00724732, 0.00442315, 0.00343829 ], [ 0.00512098, -0.0105558, 0.00860484 ], [ 0.00375238, 0.00609439, -0.00624893 ], [ -0.00192833, -0.00675659, 0.00138977 ], [ 0.00417866, -0.01124496, -0.00985749 ], [ -0.00283436, -0.00876163, -0.00166815 ], [ -0.00149772, 0.00933251, 0.00776809 ], [ -0.00060979, 0.00757687, -0.00129708 ], [ -0.01108581, 0.01610442, 0.02165114 ], [ -0.01324121, 0.00302852, -0.00702901 ], [ -0.0098204, 0.00106897, 0.00313283 ], [ 0.01535457, 0.00206976, -0.00355848 ], [ 0.00083771, 0.00371744, 0.01533411 ], [ 0.01265628, -0.00633975, 0.0037507 ], [ -0.01366214, -0.02771963, -0.00396761 ], [ -0.02395328, -0.02309849, 0.00497903 ], [ 0.00286988, -0.01334287, -0.00602553 ], [ -0.012287, -0.01764633, 0.00049329 ], [ 0.02291805, 0.02836584, -0.00788461 ], [ 0.0106258, -0.00175106, -0.01431649 ], [ -0.00611849, 0.01678737, 0.00409031 ], [ 0.00815694, -0.01529576, -0.0071967 ], [ -0.01869464, -0.0079801, 0.00398729 ], [ 0.00777255, 0.0125908, -0.00148372 ], [ 0.01077553, 0.01387148, 0.00849135 ], [ 0.01568821, 0.0106386, 0.00439204 ], [ -0.02310371, -0.0025903, -0.00185968 ], [ 0.00943272, -0.00509467, -0.00162759 ], [ 0.01942167, -0.00390433, -0.01537082 ], [ -0.01220384, 0.00623296, 0.00201199 ], [ 0.00725708, -0.0047865, -0.00742179 ], [ -0.00378789, 0.00866591, 0.00103978 ], [ -0.01141123, -0.00753512, -0.00291183 ], [ -0.00805116, -0.00806625, 0.0025667 ], [ -0.00724148, -0.01538417, -0.00584257 ], [ 0.02985575, -0.00121949, 0.00089879 ], [ -0.01910381, -0.00833044, 0.00266808 ], [ -0.01493929, -0.01842969, 0.00366388 ], [ 0.01107896, -0.02592884, 0.00410403 ], [ 0.01771665, 0.00313252, -0.01500457 ], [ 0.0019648, 0.00259628, 0.00725815 ], [ -0.00280191, -0.01972964, 0.01473611 ], [ -0.00741989, 0.0086341, -0.01102433 ], [ -0.01985328, -0.02370042, -0.01779103 ], [ 0.03531128, 0.01283275, 0.00340007 ], [ 0.01516239, 0.02991013, -0.01042081 ], [ 0.0157328, -0.0006611, 0.01232707 ] ]
0
1.579044
pbe
true
905f3a081492a6dc9f97236f7ed30608_1_K2Na6Al8Si8O32
[ "Al", "La", "O", "Pb", "Ti" ]
40
A6BCDE
AlLaO6PbTi
Al4 La4 O24 Pb4 Ti4
5
[ 1, 1, 1 ]
3
[ [ 3.90594428, 0.00003484, -0.00002332 ], [ 0.00006457, 22.05743722, 21.98674735 ], [ -0.00003303, 0.00021712, 5.49646966 ] ]
mp-686726
[ [ 0.0003658612219201, 11.155381854850173, 16.489943291963048 ], [ 0.00010156122614030001, 16.531258013557558, 16.48987536526857 ], [ 0.0001850864660652, 19.173521617793657, 19.238153081823427 ], [ 0.0003870088797322, 13.797485536744995, 19.237925787206738 ], [ 1.9527625367893853, 2.7087348597210346, 5.496540217672137 ], [ 1.9531075661505435, 8.38580150107447, 10.993132711245657 ], [ 1.9528133833351518, 5.562594172509629, 8.244493017290907 ], [ 1.9527755224987398, 21.943177388966816, 24.734909237775682 ], [ 1.9529556094675653, 13.82290613840819, 16.490064562703324 ], [ 1.9529389877692462, 11.131651133204825, 13.741461393989653 ], [ 1.9530367690453352, 16.506329495977134, 19.238101670956315 ], [ 1.9529839415106602, 19.19742128253208, 21.986719509230156 ], [ 0.00020124958998959998, 21.935858539643508, 21.986556835025244 ], [ 0.00017723557422870002, 2.769069132311246, 8.245366207289068 ], [ 3.904918092986007, 5.502389182179544, 5.496554440660515 ], [ 0.00038002820675990003, 8.39467333385299, 13.74063109124703 ], [ 0.00014686134077449996, 2.762207931976587, 5.496589434528116 ], [ 0.0000793480438347, 5.510053239999859, 8.244833439707547 ], [ 0.000006367490117399998, 13.788770950083709, 16.48991520637449 ], [ 0.0000480959527045, 19.14579480225882, 21.98677382265796 ], [ 1.952770030907981, 1.3136129379014807, 1.3798717305448964 ], [ 1.9528443215099893, 1.314083225265688, 4.116909496064219 ], [ 1.9530218994247264, 4.1359832190053405, 4.122920108031943 ], [ 1.952869104627877, 4.135805034796952, 6.870962551114247 ], [ 1.952940837426317, 6.9579556581427875, 12.361877263325757 ], [ 1.9529997821094074, 6.957973048112444, 9.624976488242094 ], [ 1.9531222603040153, 9.814015825617222, 15.1389913937581 ], [ 1.9526335851016974, 9.81378190936435, 12.34430391808543 ], [ 1.9529697360148457, 12.471406727983892, 17.859936863238303 ], [ 1.95286492372877, 12.471196573239625, 15.119491187033528 ], [ 1.9530001333184104, 15.164467388801894, 17.864016603598778 ], [ 1.9529804002825935, 15.164347805285672, 15.115910665594361 ], [ 1.953061545474136, 17.85770251670607, 17.868079916201307 ], [ 1.9530404680945177, 17.857861062040616, 20.608628979719207 ], [ 1.953251419506687, 20.515720064638522, 20.58941510801622 ], [ 1.9531822442512576, 20.51564761519556, 23.384229653331616 ], [ 0.0000645088487609, 21.874934389220666, 24.735346329132366 ], [ 3.9059318529404847, 8.45461976589475, 10.993423484381026 ], [ 3.9059567423449986, 11.183461567794067, 13.741452708016048 ], [ 0.0000479361781814, 16.53989166734524, 19.238356992955232 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
[ "La", "La", "La", "La", "Ti", "Ti", "Ti", "Ti", "Al", "Al", "Al", "Al", "Pb", "Pb", "Pb", "Pb", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2013-11-19 06:47:40
[ 0.1, 0.1, 0.6, 0.1, 0.1 ]
[]
-310.968804
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[]
0
7.492564
pbe
true
c7201a74dd14b60709d1bd42abc1647f_51_La4Ti4Al4Pb4O24
[ "Al", "Li", "Mo" ]
4
A2BC
AlLiMo2
Al1 Li1 Mo2
3
[ 1, 1, 1 ]
3
[ [ 0, 3.093273, 3.093273 ], [ 3.093273, 0, 3.093273 ], [ 3.093273, 3.093273, 0 ] ]
oqmd-2314490
[ [ 3.0932799999999987, 3.0932799999999987, 3.0932799999999987 ], [ 1.5466399999999991, 1.5466399999999991, 1.5466399999999991 ], [ 0, 0, 0 ], [ 4.639910000000001, 4.639910000000001, 4.639910000000001 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}]
[ "Al", "Li", "Mo", "Mo" ]
2024-11-01 00:00:00
[ 0.25, 0.25, 0.5 ]
[ [ 11.29015, 0, 0 ], [ 0, 11.29015, 0 ], [ 0, 0, 11.29015 ] ]
-27.0938
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.005631
null
pbe
true
b8c54a0656289c0a78872a1930886d1b_216_Li1Al1Mo2
[ "Al", "Li", "Pb" ]
6
ABC
AlLiPb
Li2 Al2 Pb2
3
[ 1, 1, 1 ]
3
[ [ 13.96189741, 0, 0.08907983 ], [ 4.10156204, 2.04385297, -2.30980993 ], [ -4.10156204, 2.04385297, 2.30980993 ] ]
agm003088881
[ [ 10.409691948275398, 2.04385297, -0.7536830076234582 ], [ 3.5522054617246006, 2.04385297, 0.8427628376234582 ], [ 15.019208822549912, 2.04385297, -0.8562854639823645 ], [ -1.0573114125499121, 2.04385297, 0.9453652939823644 ], [ 5.404241894613964, 2.04385297, -1.3200518024371122 ], [ 8.557655515386037, 2.04385297, 1.4091316324371121 ] ]
[{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}]
[ "Pb", "Pb", "Al", "Al", "Li", "Li" ]
2023-11-16 06:57:59
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 2.6036856, 0, 0.13500428 ], [ 0, 2.717503, 0 ], [ 0.13500452, 0, 2.9465835 ] ]
-18.987457
[ 0, 0, 0, 0, 0, 0 ]
[ [ 0.00610302, 0, 0.00168715 ], [ -0.00610302, 0, -0.00168715 ], [ 0.00230262, 0, -0.00021699 ], [ -0.00230262, 0, 0.00021699 ], [ -0.00276524, 0, -0.00215136 ], [ 0.00276524, 0, 0.00215136 ] ]
-0
1.641118
pbe
true
c025d5cfe7e40b13d71dc2987c078cc6_12_Li2Al2Pb2
[ "Al", "Li", "Pt" ]
4
A2BC
AlLiPt2
Li1 Al1 Pt2
3
[ 1, 1, 1 ]
3
[ [ 2.78661778, 0, 0 ], [ 0, 3.89745802, 0 ], [ 0, 0, 5.29975511 ] ]
agm004180875
[ [ 0, 0, 2.560681616547678 ], [ 1.39330889, 1.94872901, 4.108060019602964 ], [ 0, 0, 5.069585579626576 ], [ 1.39330889, 1.94872901, 1.5110605592227835 ] ]
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]
[ "Al", "Li", "Pt", "Pt" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.5 ]
[ [ 4.380821, 0, 0 ], [ 0, 4.460018, 0 ], [ 0, 0, 4.077277 ] ]
-20.716633
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0.00483372 ], [ 0, 0, -0.00743927 ], [ 0, 0, -0.00178402 ], [ 0, 0, 0.00438957 ] ]
0
1.149365
pbe
true
3f8a48606c038acf2ab7bd63709e2bdb_25_Li1Al1Pt2
[ "Al", "Li", "Ru" ]
4
A2BC
AlLiRu2
Li1 Al1 Ru2
3
[ 1, 1, 1 ]
3
[ [ 4.03127099, 0, 0 ], [ 0, 2.70906153, 0.01755116 ], [ 0, 1.45713435, 4.95956475 ] ]
agm004261050
[ [ 0, 2.2173805394207062, 2.5582481733121907 ], [ 2.015635495, 3.1154498894888083, 3.700213003803721 ], [ 0, 2.5399159251823056, 0.0369065597683862 ], [ 2.015635495, 1.0856090104795237, 1.1878573377113497 ] ]
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}]
[ "Al", "Li", "Ru", "Ru" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.5 ]
[ [ 3.385394, 0, 0 ], [ 0, 4.454558, 0.25383645 ], [ 0, 0.25383654, 3.7015476 ] ]
-24.559677
[ 0, 0, 0, 0 ]
[ [ 0, -0.00079343, 0.00433543 ], [ 0, 0.00115658, -0.00512378 ], [ 0, -0.00255036, -0.00127858 ], [ 0, 0.00218721, 0.00206693 ] ]
-0.000034
2.628107
pbe
true
b7cd80c422debadeb3c79adcd36b382a_6_Li1Al1Ru2
[ "S", "Tl" ]
10
A3B2
S3Tl2
Tl4 S6
2
[ 1, 1, 1 ]
3
[ [ 6.17064896, 0.00042655, 0.00158999 ], [ 3.0860863, 5.57064198, -0.08130659 ], [ 3.0868755, 0.18114177, 8.4470118 ] ]
agm002182554
[ [ 8.182315135126652, 3.066959372944921, 2.528468209883683 ], [ 4.3692983314261555, 5.189573523241017, 0.41304274485753983 ], [ 4.888376560051959, 2.4960196724300636, 4.677186936890791 ], [ 7.24643179574143, 0.372706059155012, 6.792612588240393 ], [ 9.139344869720057, 2.7185890267950583, 8.108577531626718 ], [ 8.240522022790406, 3.2560566590044226, 6.313425440453311 ], [ 10.39366246672583, 5.381508921747, 3.5741882790189057 ], [ 6.290618610517611, 5.414659784088322, 3.8437501624873662 ], [ 4.102835056247476, 0.37840073881672126, 2.1288167470297523 ], [ 5.036414084190047, 2.6870598231889677, 7.835888376863766 ] ]
[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
[ "Tl", "Tl", "Tl", "Tl", "S", "S", "S", "S", "S", "S" ]
2023-11-16 06:57:59
[ 0.6, 0.4 ]
[ [ 2.2379587, -0.01135637, -0.0130673 ], [ -0.0113564, 2.6666622, -0.23883341 ], [ -0.01306738, -0.23883332, 2.3802545 ] ]
-35.786034
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00846674, 0.00157262, 0.00281 ], [ -0.00188978, 0.00127714, 0.00109353 ], [ 0.00198556, 0.00068108, 0.00092409 ], [ 0.00833696, 0.00243054, 0.0027707 ], [ -0.00009402, -0.00280304, -0.00289278 ], [ -0.00082813, -0.00108453, -0.00464625 ], [ -0.00299903, 0.00112307, 0.00424067 ], [ -0.00015867, -0.00332248, -0.00467815 ], [ 0.00165326, -0.00047609, -0.00416586 ], [ 0.00246058, 0.00060167, 0.00454406 ] ]
0
0
pbe
true
8046607e604bd1579da9dc8079c2a030_9_Tl4S6
[ "Al", "Na", "O", "S", "Si" ]
120
A24B6C4D3E3
Al4Na6O24S3Si3
Al12 Na18 O72 S9 Si9
5
[ 1, 1, 1 ]
3
[ [ 8.77376572, 0.0014437, 0.0341358 ], [ -4.38578651, 7.46305052, -0.06194401 ], [ 0.08492634, -0.129988, 21.71768566 ] ]
mp-2716138
[ [ 5.5411491110223, 0.013868776476015005, 5.644418811257608 ], [ 1.5436263115194038, 2.6345143455880553, 5.505568591024716 ], [ 2.866097758463426, 4.717467881501442, 16.026015643037642 ], [ 7.154109363579934, 2.6294058883905387, 16.214493213529796 ], [ -2.760547247068681, 5.062838276353096, 12.780454482087356 ], [ 1.7253132082834604, 7.147910508952692, 12.617985210898688 ], [ -1.5268413340082263, 7.211317882657859, 2.0082359479005163 ], [ -1.181226305897422, 2.4240935766705682, 1.7756776804407353 ], [ 5.681894515882321, 4.83437550752142, 19.553173440534014 ], [ 6.126976049131671, 0.16741493584728848, 19.796792413798844 ], [ 7.183312225441854, 2.121860204307458, 9.143009797146727 ], [ 2.8769697777415986, 0.17585014386418, 8.990256817143951 ], [ 4.299672542467906, 7.342678891613348, 10.896384111478682 ], [ 8.786444052826358, -0.06983247981005439, 21.725375370836577 ], [ 4.417958269870406, 2.294945512894287, 17.962384740969146 ], [ 4.473128061115469, 2.503957744110525, 7.267779771523278 ], [ -0.02921243428153734, 4.972742399220116, 3.665083830701516 ], [ 0.04894225006278511, 4.885652903342142, 14.41961943917149 ], [ 8.677458611507616, -0.0078743438232508, 7.6206750783774035 ], [ 8.706008510287004, 0.0704418034929748, 18.344142122784614 ], [ 4.27445388146383, 7.252038211067704, 14.015122045030632 ], [ 8.687157214113778, 0.033195566536039806, 3.355416387581094 ], [ 4.609189446477778, 2.530923232293412, 14.88625857866967 ], [ 4.461014451831698, 2.282728230503444, 4.143421233082245 ], [ 4.671140844424544, 2.3023561373089296, 21.312692376686513 ], [ 4.599966856335409, 2.3175943918576976, 10.603837489949866 ], [ 0.11103826725965212, 4.947191656688549, 0.3504616698384605 ], [ 0.2727925328135662, 4.848132974853632, 11.374780867627518 ], [ -0.19218279462125923, 5.05294244988663, 6.750209081123462 ], [ -0.10507348403819025, 4.900766234735588, 17.507601212328485 ], [ -1.9332120643556805, 7.408705448620697, 5.3485405819626255 ], [ -1.2713005107322555, 2.2192003395583586, 5.415499868344571 ], [ -3.095350663521575, 5.308313681160712, 16.246183186288395 ], [ 6.156746670340082, -0.08827577787693298, 16.29922603979972 ], [ 7.123868853495763, 2.414696764345225, 12.68552941921779 ], [ 3.2103058220349427, 4.470969273478198, 12.675605389532901 ], [ 5.721191994767488, 0.20817276866810303, 1.8334195249527094 ], [ -1.1013326024580814, 2.7074471909033573, 19.902966324434242 ], [ 1.3268006309022893, 7.029751550941039, 9.019182026113409 ], [ 3.1948274591008, 5.260668551878686, 5.376963774798991 ], [ 1.3330730848990735, 2.0267938529707576, 16.29179932763156 ], [ 3.1617191083505296, 0.3032208041811726, 12.662165214773902 ], [ 5.589859139354661, 4.623936067771713, 1.7999828530210094 ], [ 1.9499649967890704, 2.5245994929923543, 1.7732781535819506 ], [ 2.649190714060273, 4.761600621302951, 19.93001122988587 ], [ -1.172722364740868, 7.044084220434185, 19.94229105771518 ], [ 1.3213927491955384, 2.7935423980109726, 8.995797480467832 ], [ -2.5622516568089937, 4.94170549602904, 9.002969561036979 ], [ 1.5054816523208905, 0.18500597159845922, 6.722370313999762 ], [ 3.776458222374907, 5.831919693884763, 6.59921522578609 ], [ 7.682208290025817, 1.200739376638445, 6.715967540279264 ], [ 1.067649606625107, 1.277769967993386, 17.547951362535535 ], [ 5.049707024089389, 6.021990632276301, 17.64421305738086 ], [ 7.092589287972833, 0.2617425356639938, 17.62348963150283 ], [ 2.7454655383312407, 7.0427815718866835, 14.980300888285115 ], [ 0.6740832211042129, 1.4200318440370352, 15.130240480663973 ], [ -3.3696177016082136, 6.182303416020572, 14.913173473332295 ], [ 3.396137771423546, 6.137463320798059, 4.202829425480943 ], [ -0.5607835549962215, 1.5945412783653812, 4.069150876351598 ], [ -2.8206503880943155, 7.251118631306812, 3.9743052403297003 ], [ 6.154874627077675, 2.7508180687653576, 13.959354034453252 ], [ 3.820900523462975, 0.9540681403227367, 13.797999424271712 ], [ 3.467765051035593, 3.639483331443617, 14.049014425589782 ], [ 5.277525274672317, 3.756112678012665, 2.9433118141037853 ], [ 4.940928388611865, 0.8990557261406614, 3.0963120405671014 ], [ 2.690325009951415, 2.6702553689943125, 3.0424319214048063 ], [ 2.862703734376889, 2.395497311372873, 0.6201798238122208 ], [ 5.09747797074808, 4.034699481649229, 0.5217769934190422 ], [ 5.4886093410829435, 1.1851508313863661, 0.5255377014050998 ], [ 3.4339383365560234, 1.0073879079002617, 11.366404282190016 ], [ 3.899162962366109, 3.7268140987503138, 11.401809857409535 ], [ 6.192299408559764, 2.0411765571288836, 11.372769600205688 ], [ 1.7572747557748973, 4.998540780095162, 21.100149518176607 ], [ -0.5486977789524696, 3.3862640406007456, 21.29739350309778 ], [ -0.8891108854859654, 6.210922353100878, 21.1535745925014 ], [ 0.9523827214249787, 6.164705249897372, 10.342510662746742 ], [ 0.6882565359713118, 3.4127955457215036, 10.179151940164768 ], [ -1.7438921769624842, 5.161276806099354, 10.205804415077077 ], [ -1.6916022487727298, 4.709566797560285, 7.810076419283091 ], [ 0.6007413790653372, 6.376541643331921, 7.68776943086061 ], [ 1.0168550344793288, 3.5607103040949406, 7.767452819654337 ], [ -0.8745438523506519, 3.7264879298946427, 18.6491829528604 ], [ -0.5164945252493568, 6.457957866226665, 18.748733621907895 ], [ 1.8756027739500063, 4.602877354041701, 18.696656445438638 ], [ -3.4018552511936497, 6.157266638529531, 8.814060451403234 ], [ 2.958511303964085, 7.239720871744852, 8.845347971443864 ], [ 0.6725133218954756, 1.4206143804106612, 8.945334006455884 ], [ -0.4939352567653107, 1.1753241939016545, 19.762208311375698 ], [ -2.628417544972154, 7.161891478816186, 19.841099137018457 ], [ 3.5209610093872534, 5.976526036176255, 19.902076392685967 ], [ 8.022691433653282, 1.0857484657410825, 12.9397041704261 ], [ 1.703303676359816, 0.17238080812998102, 12.76148068856751 ], [ 3.9064495561404753, 5.978052420658996, 12.72394918895543 ], [ 5.0122994731890955, 5.982764385920472, 1.8658152233601781 ], [ 7.359163310126957, 0.1294906410991144, 2.0335254633748927 ], [ 1.0889455790123175, 1.2934320991200159, 1.7652519480745565 ], [ 5.23654952718931, 1.2292323834293972, 16.058632340466477 ], [ 2.7837326441221157, 2.1712961887218767, 16.211699268129795 ], [ 4.987445038323573, 3.7990710206762155, 16.25865431957716 ], [ 3.7876386297373013, 3.9181664642393765, 5.187533318661178 ], [ 5.885242246136577, 2.3409233358008814, 5.249294980741924 ], [ 3.3988226264016403, 1.3246809715760688, 5.308348757925907 ], [ 3.531248995349348, 3.571789621241962, 20.119627388182757 ], [ 5.988462828136462, 2.562522593120114, 20.03044292832382 ], [ 3.8429295863456887, 0.9376795220153239, 20.136036469976844 ], [ 5.003037208569263, 1.1035360729353307, 9.187302779922662 ], [ 2.7777885370997732, 2.5994444435261386, 9.10412350531755 ], [ 5.3819255331645035, 3.715522925274746, 9.11347870708057 ], [ 1.0252664925351245, 3.698783673043388, 1.6770872524154437 ], [ -1.6790409031545865, 4.756723222841624, 1.7264203532229194 ], [ 0.5477302250165156, 6.2278915566098565, 1.5713725046487954 ], [ -0.6227156660657793, 6.38432832186039, 12.525570685278383 ], [ 1.6000440115202392, 4.760595039431559, 12.56214505012716 ], [ -0.8377268345282994, 3.805254503366177, 12.360369855194511 ], [ -0.8604678077054685, 6.180072622495457, 5.468752323752841 ], [ 1.7150066276704357, 5.105600372058357, 5.482466574915673 ], [ -0.5029090243740535, 3.646540390008688, 5.631768310263841 ], [ 0.7095775650925416, 3.3996740535389836, 16.42787411520748 ], [ -1.4840266146990995, 5.020069474383027, 16.37495192527187 ], [ 0.9707759336172723, 5.979516878138353, 16.551577264293485 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "S", "S", "S", "S", "S", "S", "S", "S", "S", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2022-06-30 12:36:17
[ 0.1, 0.15, 0.6, 0.075, 0.075 ]
[ [ 2.13628118, 1.46749922, -0.95267451 ], [ 1.46749918, 1.71804879, -1.26645427 ], [ -0.95267444, -1.26645436, -1.39534535 ] ]
-777.616644
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.05835974, 0.04263903, 0.16151531 ], [ 0.0011977, -0.01441926, 0.03580771 ], [ -0.06674283, 0.05028344, -0.08087784 ], [ -0.00783352, 0.07306304, -0.00418133 ], [ 0.06698009, -0.00426627, 0.0960292 ], [ -0.00349035, -0.0308143, -0.02567825 ], [ 0.02780204, -0.02721312, 0.18122026 ], [ 0.03602852, 0.02046947, -0.04269314 ], [ 0.02077245, -0.06216431, -0.25143294 ], [ 0.02862256, -0.02649886, -0.0810253 ], [ -0.01517438, 0.00008995, 0.03626813 ], [ -0.00185505, 0.00904886, -0.08932203 ], [ -0.01062949, -0.04710185, -0.0335054 ], [ 0.02424488, -0.02740944, -0.00689013 ], [ -0.10978646, -0.07506007, 0.01132417 ], [ 0.00775238, 0.09794321, -0.04101426 ], [ 0.00957278, -0.01925087, 0.02022594 ], [ -0.00564459, 0.02207223, 0.01710494 ], [ -0.1117944, 0.03102195, 0.00539758 ], [ -0.22115301, 0.01096553, 0.00288951 ], [ -0.02545575, -0.05893471, 0.11967287 ], [ 0.10345448, 0.12156393, 0.00082787 ], [ 0.10700825, 0.11936178, -0.06187852 ], [ -0.05107103, -0.08709849, 0.02843789 ], [ 0.24765184, 0.00858083, -0.04193409 ], [ 0.17101563, -0.03092344, 0.06993074 ], [ 0.03975889, -0.08960513, 0.05276374 ], [ 0.19989864, 0.00709351, 0.01453971 ], [ -0.04373659, 0.14539837, -0.0523161 ], [ -0.1577411, 0.12223374, -0.05969907 ], [ 0.0776135, 0.11690113, 0.00812941 ], [ -0.12475342, -0.02675931, -0.03516734 ], [ 0.23534695, -0.00072929, 0.08247057 ], [ 0.03146711, -0.23874853, 0.04451473 ], [ -0.03970268, 0.07861453, -0.07968621 ], [ -0.13537241, -0.0138097, -0.11965415 ], [ -0.09278859, 0.07181432, -0.04588395 ], [ -0.11637207, 0.01688122, -0.00816249 ], [ -0.03810967, 0.02055964, 0.03311615 ], [ -0.13220522, -0.36424049, 0.20587 ], [ -0.22029481, 0.16158, -0.20683993 ], [ -0.12588792, -0.26663801, -0.09798847 ], [ 0.13963023, 0.06998494, 0.01606024 ], [ -0.30164095, 0.08687464, 0.08455142 ], [ -0.00226362, -0.08532078, -0.42024792 ], [ 0.26511965, 0.08099188, -0.13898501 ], [ -0.1111257, -0.14930138, 0.06527799 ], [ -0.20675397, 0.16869602, 0.25159001 ], [ 0.07739831, -0.05490168, -0.1097623 ], [ -0.04393423, -0.00780535, 0.01084221 ], [ -0.03909483, 0.07160243, -0.04104806 ], [ -0.06807236, -0.0305485, 0.25417813 ], [ -0.11083928, 0.15760421, -0.03754667 ], [ 0.02099939, 0.16535854, 0.04054958 ], [ -0.07566174, -0.02155859, -0.08407843 ], [ 0.08716154, 0.07449571, 0.22099954 ], [ 0.02122799, -0.17116, 0.10885828 ], [ 0.0695199, 0.14608165, -0.20666724 ], [ 0.1021942, -0.01504178, -0.08513731 ], [ -0.09184612, -0.03018948, -0.01224201 ], [ 0.00170985, 0.08901632, 0.16090035 ], [ 0.06355912, 0.14578452, -0.04108798 ], [ -0.01139876, 0.09627469, 0.04300814 ], [ -0.1203197, 0.00658801, -0.08931675 ], [ -0.00694199, -0.06417352, 0.04712087 ], [ -0.01326163, -0.08597038, 0.0178396 ], [ 0.16836612, 0.10690544, 0.00116689 ], [ 0.0755084, -0.04586562, -0.09410568 ], [ 0.05713414, 0.03102597, -0.08427625 ], [ 0.09250975, -0.03088695, -0.11970348 ], [ 0.10846818, -0.14353697, -0.03412303 ], [ 0.0103202, -0.10654615, -0.12734519 ], [ -0.05522537, -0.11020575, 0.13986585 ], [ 0.05371946, 0.01107484, 0.03050211 ], [ 0.09362937, -0.06731472, 0.13345015 ], [ 0.01993673, 0.08094357, -0.05884214 ], [ 0.06867559, 0.05215668, -0.03564968 ], [ -0.11558383, -0.0047656, -0.10926132 ], [ 0.06155351, -0.00043976, -0.13634212 ], [ -0.06473952, -0.0854826, -0.00143029 ], [ -0.02222286, 0.00067463, -0.06487995 ], [ 0.08496542, -0.13300699, 0.16650811 ], [ -0.08774957, 0.05852599, 0.17295134 ], [ 0.22710216, 0.00457719, 0.26060174 ], [ 0.03439579, -0.10071398, 0.09082503 ], [ -0.12015645, -0.04465311, 0.05476168 ], [ -0.00828085, -0.00677902, 0.00035811 ], [ 0.02957378, 0.11944668, -0.08289312 ], [ 0.07826468, -0.07715273, 0.14283292 ], [ 0.01871256, 0.03420143, 0.03637301 ], [ 0.00393606, 0.1719844, -0.09548393 ], [ 0.15783836, 0.03913019, -0.03049586 ], [ 0.06070245, -0.17586161, -0.13212612 ], [ -0.00573576, -0.02924662, 0.02147051 ], [ -0.13818274, -0.0866395, -0.02072583 ], [ 0.12498905, -0.01446594, -0.11838232 ], [ 0.02575653, -0.17551635, 0.03927448 ], [ 0.00714733, 0.02296047, -0.07593683 ], [ -0.10453489, 0.20191427, 0.0318927 ], [ -0.07770215, 0.12499836, 0.03357068 ], [ -0.09009091, 0.0550873, 0.04848431 ], [ 0.00245662, 0.07302624, 0.04388446 ], [ 0.00420099, -0.02673684, -0.06413059 ], [ -0.03466918, -0.06929289, 0.07873604 ], [ -0.00311316, 0.00733861, 0.0316622 ], [ 0.0461891, -0.0668504, 0.01954409 ], [ -0.10593013, 0.06709786, -0.15412945 ], [ -0.0252683, -0.02995096, 0.04185484 ], [ 0.11650281, -0.05023805, 0.00090622 ], [ -0.10921095, -0.02655146, 0.17700882 ], [ 0.18261842, 0.01747904, 0.02284762 ], [ 0.00019925, 0.01074122, 0.15067504 ], [ 0.0076897, 0.00099049, 0.0676316 ], [ 0.02405618, -0.09746037, 0.02107527 ], [ -0.11536546, 0.06306922, 0.04850562 ], [ 0.11633671, 0.01331226, -0.0950813 ], [ -0.03742754, -0.15312842, 0.02155896 ], [ 0.00063216, 0.02220942, -0.17963439 ], [ 0.06686683, 0.02103074, 0.00376332 ], [ -0.07536368, 0.06751052, -0.03744703 ] ]
0
3.26966
pbe
true
d26e03053e2c315b93c2c15b14865507_1_Na18Al12Si9S9O72
[ "S", "Tl" ]
11
A6B5
S5Tl6
Tl6 S5
2
[ 1, 1, 1 ]
3
[ [ 7.00646679, -2e-8, 0 ], [ -3.50323307, 6.06777612, 0 ], [ 0, 0, 20.17275144 ] ]
agm2000118914
[ [ 0.9245220099158203, 6.0677760466831865, 8.93296476619558 ], [ -2.2138772820247477, 3.8345481694848957, 8.932957504005062 ], [ 1.289356552690971, 2.233228610609528, 8.932959521280205 ], [ 8.47248610973925e-7, 4.045182819326269, 12.35821081442136 ], [ 3.5032346243680608, 2.022592795251638, 12.35821081442136 ], [ 7.006463216701983, 8.294886656000002e-7, 12.564985349504132 ], [ -1.3075293765385403, 6.067775324921457, 10.695129647114937 ], [ -1.0978530585936235, 1.9015411604130579, 10.695122788379447 ], [ 2.4053815086771073, 4.16623518856564, 10.695124200472048 ], [ 0.0000021784775543933736, 4.045187552191631, 7.3922337571029315 ], [ 3.5032342039798072, 2.022588183741795, 7.3922337571029315 ] ]
[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
[ "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "S", "S", "S", "S", "S" ]
2023-11-16 06:57:59
[ 0.45454545454545453, 0.5454545454545454 ]
[ [ 0.9964474, 5e-8, 0 ], [ 5e-8, 0.9964467, 0 ], [ 0, 0, -0.20533517 ] ]
-35.643335
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.00098643, 0, -0.00196162 ], [ -0.00049322, 0.00085427, -0.00196162 ], [ -0.00049322, -0.00085427, -0.00196162 ], [ 0, 0, 0.00664417 ], [ 0, 0, 0.00664417 ], [ 0, 0, 0.00132689 ], [ 0.001783, 0, -0.00018262 ], [ -0.0008915, 0.00154413, -0.00018262 ], [ -0.0008915, -0.00154413, -0.00018262 ], [ 0, 0, -0.00409125 ], [ 0, 0, -0.00409125 ] ]
-0
7.507008
pbe
true
5c807bed3322076a79ced2744c5027f1_157_Tl6S5
[ "Cl", "Hg", "W" ]
4
A2BC
ClHgW2
Hg1 W2 Cl1
3
[ 1, 1, 1 ]
3
[ [ 3.01371495, 0, 0 ], [ 0, 3.01371495, 0 ], [ 0, 0, 9.09174564 ] ]
agm004082010
[ [ 0, 0, 3.8563859244324887 ], [ 1.506857475, 1.506857475, 7.303150704286201 ], [ 0, 0, 0.41922193705715877 ], [ 1.506857475, 1.506857475, 2.05885989422415 ] ]
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}]
[ "Cl", "Hg", "W", "W" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.5 ]
[ [ 3.1608887, 0, 0 ], [ 0, 3.1608887, 0 ], [ 0, 0, 3.395091 ] ]
-26.089586
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0.00666817 ], [ 0, 0, 0.00325621 ], [ 0, 0, -0.00644051 ], [ 0, 0, -0.00348386 ] ]
0.000001
4.715354
pbe
true
c9a2af22fceba2f8fbd2848aa1366e64_99_Hg1W2Cl1
[ "Al", "O", "Sr", "V", "Y" ]
26
A7B2C2DE
AlO7Sr2V2Y
Sr4 Y2 Al2 V4 O14
5
[ 1, 1, 1 ]
3
[ [ 11.06859664, 4.05038505, -0.00191498 ], [ -11.06859664, 4.05038505, -0.00191498 ], [ 0, 3.90425128, 4.06160918 ] ]
agm005237588
[ [ 2.0631327310022947, 10.039592585626009, 3.9196208571012283 ], [ -2.047938757708602, 1.8574908951663416, 0.09173395253622518 ], [ -2.0631327310022956, 10.039592585626009, 3.9196208571012283 ], [ 2.047938757708602, 1.8574908951663414, 0.09173395253622518 ], [ 5.520173794513663, 5.923630787763759, 3.9713354699139587 ], [ -5.520173794513663, 5.923630787763759, 3.9713354699139587 ], [ 5.7043481740038225e-18, 4.332135551135698, 1.7585574156092694 ], [ 3.416609926053752e-16, 7.723135963262006, 2.38700504407233 ], [ 3.867226209350942, 7.949788700385571, 1.9480809428931878 ], [ -3.7865187621486167, 3.9080691483265624, 1.942009330989955 ], [ -3.8672262093509406, 7.949788700385571, 1.9480809428931878 ], [ 3.7865187621486167, 3.9080691483265624, 1.942009330989955 ], [ -2.0607399018617796e-16, 8.507303206248512, 4.028062503453298 ], [ 3.685492217619867e-16, 5.926366952512265, 2.6166053593674463 ], [ -7.046592820219586, 5.870506908448873, 2.3097581797260793 ], [ 6.993905414725454, 8.224029870869376, 4.030212921723509 ], [ 7.046592820219586, 5.870506908448873, 2.3097581797260793 ], [ -6.993905414725455, 8.224029870869376, 4.030212921723509 ], [ 3.9576091596201564, 5.985120521284203, 1.5151581737802386 ], [ -3.870640650042448, 7.4812447094011345, 3.907135232891708 ], [ -3.957609159620155, 5.985120521284203, 1.5151581737802386 ], [ 3.8706406500424486, 7.4812447094011345, 3.907135232891708 ], [ 1.5530796223747925, 3.5810024789829065, 2.129283591957105 ], [ -1.5433047233100756, 8.115345001130672, 1.6338055148310622 ], [ -1.5530796223747922, 3.5810024789829065, 2.129283591957105 ], [ 1.5433047233100763, 8.115345001130674, 1.6338055148310622 ] ]
[{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
[ "Sr", "Sr", "Sr", "Sr", "Y", "Y", "Al", "Al", "V", "V", "V", "V", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.07692307692307693, 0.5384615384615384, 0.15384615384615385, 0.15384615384615385, 0.07692307692307693 ]
[ [ 0.7138188, 0, 0 ], [ 0, 0.5780747, 0.00491136 ], [ 0, 0.0049111, 0.5881418 ] ]
-193.336199
[ 0.011, 0.012, 0.011, 0.012, 0.079, 0.079, 0.003, 0.005, 2.253, 2.718, 2.253, 2.718, 0.002, 0.002, 0.015, 0.021, 0.015, 0.021, 0.017, 0.014, 0.017, 0.014, 0.006, 0.014, 0.006, 0.014 ]
[ [ 0.00147391, -0.00056895, 0.0004129 ], [ -0.0020392, -0.00320707, 0.00278119 ], [ -0.00147391, -0.00056895, 0.0004129 ], [ 0.0020392, -0.00320707, 0.00278119 ], [ 0.00042784, 0.00134229, -0.00115538 ], [ -0.00042784, 0.00134229, -0.00115538 ], [ 0, 0.00261492, 0.00079252 ], [ 0, 0.00019622, 0.00267623 ], [ 0.0011676, -0.00316854, 0.00155302 ], [ 0.00079143, 0.00007115, -0.00001996 ], [ -0.0011676, -0.00316854, 0.00155302 ], [ -0.00079143, 0.00007115, -0.00001996 ], [ 0, 0.00237572, -0.00046535 ], [ 0, 0.00453738, -0.00062956 ], [ 0.00148946, 0.00198305, 0.00089156 ], [ -0.00467515, 0.00148977, -0.00207001 ], [ -0.00148946, 0.00198305, 0.00089156 ], [ 0.00467515, 0.00148977, -0.00207001 ], [ -0.00020771, 0.0005045, -0.00169933 ], [ -0.00079153, -0.00220912, -0.00190958 ], [ 0.00020771, 0.0005045, -0.00169933 ], [ 0.00079153, -0.00220912, -0.00190958 ], [ 0.00158185, -0.00296039, 0.0003135 ], [ 0.00012947, 0.00186119, -0.00028482 ], [ -0.00158185, -0.00296039, 0.0003135 ], [ -0.00012947, 0.00186119, -0.00028482 ] ]
12.000009
-0.277807
pbe
true
bf33d46066bbcd0b0da5c52841c42595_8_Sr4Y2Al2V4O14
[ "Al", "Cd", "Zn" ]
4
A2BC
AlCd2Zn
Al1 Zn1 Cd2
3
[ 1, 1, 1 ]
3
[ [ 3.40606417, 0, 0 ], [ 0, 3.40606417, 0 ], [ 0, 0, 6.97230436 ] ]
agm001811245
[ [ 1.703032085, 1.703032085, 0 ], [ 1.703032085, 1.703032085, 3.48615218 ], [ 0, 0, 5.280337840711414 ], [ 0, 0, 1.6919665192885867 ] ]
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "Zn", "Al", "Cd", "Cd" ]
2023-11-16 06:57:59
[ 0.25, 0.5, 0.25 ]
[ [ 5.4538226, 0, 0 ], [ 0, 5.4538226, 0 ], [ 0, 0, 5.1845875 ] ]
-6.092851
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00166303 ], [ 0, 0, 0.00166303 ] ]
-0
1.981118
pbe
true
9a540191db25f737496feb4249caf3b3_123_Al1Zn1Cd2
[ "Co", "Hg", "Se" ]
4
A2BC
CoHg2Se
Co1 Hg2 Se1
3
[ 1, 1, 1 ]
3
[ [ 3.79876729, 0, 0 ], [ 0, 3.8005278, 0 ], [ 0, 0, 5.54688639 ] ]
agm004264336
[ [ 1.899383645, 1.9002639, 4.1601647925 ], [ 0, 0, 5.509556953972578 ], [ 0, 0, 2.810772631027422 ], [ 1.899383645, 1.9002639, 1.3867215975 ] ]
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}]
[ "Co", "Hg", "Hg", "Se" ]
2023-11-16 06:57:59
[ 0.25, 0.5, 0.25 ]
[ [ 5.6695213, 0, 0 ], [ 0, 5.4881477, 0 ], [ 0, 0, 5.2620654 ] ]
-9.240508
[ 1.703, -0.02, -0.02, 0.024 ]
[ [ 0, 0, 0 ], [ 0, 0, 0.00469199 ], [ 0, 0, -0.00469199 ], [ 0, 0, 0 ] ]
1.634369
4.924594
pbe
true
5219190d7201a6abbc6749329f30c8a9_123_Co1Hg2Se1
[ "Co", "Hg", "Si" ]
4
A2BC
CoHgSi2
Co1 Si2 Hg1
3
[ 1, 1, 1 ]
3
[ [ 2.94305168, 0, 0 ], [ 0, 4.64004594, 0 ], [ 0, 0, 4.57641132 ] ]
agm004088579
[ [ 1.47152584, 0, 2.28820566 ], [ 0, 2.32002297, 2.28820566 ], [ 0, 0, 0 ], [ 1.47152584, 2.32002297, 0 ] ]
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "Co", "Hg", "Si", "Si" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.5 ]
[ [ 4.095033, 0, 0 ], [ 0, 3.5545568, 0 ], [ 0, 0, 3.639027 ] ]
-15.745091
[ 0.924, -0.011, 0.02, 0.011 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.927997
3.267955
pbe
true
0ae98f617d400ccd2e898b75c50cc45e_47_Co1Si2Hg1
[ "As", "B", "Cr", "Li", "O" ]
52
A7B3CDE
AsBCrLi3O7
As4 B4 Cr4 Li12 O28
5
[ 1, 1, 1 ]
3
[ [ 0.0000596, 6.53239605, 0.00000954 ], [ 0.45006012, 0.00001887, 10.23277191 ], [ 8.32686668, 0.00006915, -4.69944867 ] ]
mp-754292
[ [ 0.9726092467239916, 1.6330868402313503, 3.93366057222715 ], [ 1.1973759073005936, 1.633096012721748, 9.050869901414261 ], [ 7.804658397917955, 4.8993366107649265, 1.5990256361428328 ], [ 7.579026147913708, 4.89932638687685, -3.51702025007506 ], [ 1.9832433349999041, 6.46844509167185, 1.3813532227394436 ], [ 2.2083338664937595, 6.4680997522161565, 6.497338848870899 ], [ 1.9831928527777927, 3.3302403523292736, 1.3813233236716898 ], [ 2.2083179627240352, 3.3305741210517716, 6.49728786617267 ], [ 6.793290196574263, 3.201920163861535, 4.152256932258683 ], [ 6.567573702922528, 3.202813759830756, -0.9649614344348589 ], [ 6.793256563949635, 0.06424729244964959, 4.152289886003548 ], [ 6.567470711694319, 0.06331070620441859, -0.9650537813503113 ], [ 2.6204561020700448, 4.899333597471701, -0.9561795490116072 ], [ 5.932605045842331, 1.6329547415835137, 1.3716821554924405 ], [ 2.8460152198275175, 4.900194539185393, 4.163022922304945 ], [ 6.155291317725273, 1.633146997907068, 6.488713119452208 ], [ 0.4745428209042664, 4.8993034409105425, 3.6119679282546557 ], [ 0.6979942937180479, 4.899295616402839, 8.72863991614471 ], [ 8.303897605616248, 1.6331110724647566, 1.9214578474090231 ], [ 8.076948000845002, 1.633146432040641, -3.1950369067436863 ], [ 3.775537950062661, 1.63330394285424, 3.8976216981013287 ], [ 3.550009616356842, 1.6331245321460846, -1.2175302181897774 ], [ 5.002751221160845, 4.899265450817258, 1.6348097246459319 ], [ 5.226675712759871, 4.899367114031574, 6.751794149016485 ], [ 1.0479369718040557, 1.6331466371063488, 1.8908526949416373 ], [ 1.2747322331624171, 1.633146225265958, 7.007918520974563 ], [ 7.727525205170424, 4.899272160202561, 3.642372383945945 ], [ 7.503957994989269, 4.8992535277049285, -1.4741235448891206 ], [ 0.9508117759805059, 4.899391809388739, 4.937837409898967 ], [ 0.7244253009591533, 4.899321806753055, -0.17851762158387982 ], [ 7.828198863931093, 1.6330718330397327, 0.5957513572586048 ], [ 8.051046535735361, 1.6331594403479062, 5.71174112931679 ], [ 1.5293297128470953, 4.899441115673144, 2.6761220926291114 ], [ 1.75263590096063, 4.899354377932179, 7.792403121115317 ], [ 7.2494391796043605, 1.6330186708126435, 2.8577268538734093 ], [ 7.0226161646863465, 1.633088456828907, -2.259073618306169 ], [ 4.084378752199322, 1.633031134135202, 2.206581326267377 ], [ 4.308316886833251, 1.633170620822227, 7.324102943876553 ], [ 4.694114457663974, 4.899335822835388, 3.3261217985504388 ], [ 4.467869962094129, 4.899395751315915, -1.7899116129918637 ], [ 3.4695972927917937, 4.899337718478887, 0.8795180706146235 ], [ 3.6934492117556266, 4.8994127290531075, 5.9966394067314805 ], [ 5.308228149611977, 1.6331443333238485, 4.653256444379982 ], [ 5.082954772417959, 1.633041809956126, -0.4627866491207988 ], [ 2.702438379663665, 0.35743776623616963, 4.344212462946821 ], [ 2.4766260905643986, 0.35711810224010426, -0.7710471349109274 ], [ 2.7025512468688206, 2.909132698420095, 4.34408194512633 ], [ 2.4767106630341007, 2.909210073411767, -0.7710294431472178 ], [ 6.075790265541863, 3.62332577561401, 1.1883288507553647 ], [ 6.299465658852651, 3.6233547958787065, 6.30501247041138 ], [ 6.075888061723816, 6.175113533110227, 1.1882689209058115 ], [ 6.299537805290749, 6.17531259144773, 6.304978553128077 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Cr", "Cr", "Cr", "Cr", "B", "B", "B", "B", "As", "As", "As", "As", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2020-06-05 09:21:00
[ 0.07692307692307693, 0.07692307692307693, 0.07692307692307693, 0.23076923076923078, 0.5384615384615384 ]
[ [ -0.2153138, 0.00216232, 0.02419406 ], [ 0.00216227, -0.65602336, 0.00388208 ], [ 0.00585533, 0.00388564, -0.30921192 ] ]
-338.867267
[ 0.002, -0.002, -0.002, 0.002, 0.001, -0.001, 0.001, -0.001, -0.001, 0.001, -0.001, 0.001, -2.958, -2.958, 2.958, 2.958, 0.008, -0.007, -0.007, 0.008, 0.008, -0.008, -0.008, 0.008, -0.003, 0.003, 0.003, -0.003, -0.024, 0.024, 0.024, -0.024, -0.025, 0.025, 0.025, -0.025, 0.008, -0.008, -0.008, 0.008, 0.006, -0.005, -0.006, 0.006, -0.011, 0.011, -0.011, 0.011, 0.011, -0.011, 0.011, -0.011 ]
[ [ 0.00392737, 0.00064091, 0.01183705 ], [ 0.00241333, 0.00026261, 0.01163915 ], [ -0.00154636, 0.00036975, -0.01148699 ], [ -0.00035625, 0.00037685, -0.01319914 ], [ 0.00609889, 0.00447151, 0.00591442 ], [ 0.00339228, 0.00829118, 0.00843262 ], [ 0.00621867, -0.00355084, 0.00639757 ], [ 0.00356433, -0.00732468, 0.00716021 ], [ -0.00439612, 0.00566798, -0.00693771 ], [ -0.00331409, 0.00579217, -0.00563994 ], [ -0.00439732, -0.00532542, -0.00698514 ], [ -0.00329323, -0.00531533, -0.00567378 ], [ -0.00592243, -0.00423314, 0.04241561 ], [ -0.01396372, -0.00007342, -0.00893183 ], [ 0.00846473, -0.02001607, -0.02445528 ], [ 0.0008901, -0.00179864, -0.0203451 ], [ 0.01378321, 0.00033956, -0.00676738 ], [ 0.01081304, 0.00025779, -0.00330915 ], [ 0.00708526, 0.00034078, 0.01319386 ], [ 0.00967341, 0.00030197, -0.00361768 ], [ -0.00431953, 0.00172538, -0.00757433 ], [ -0.02030815, 0.00048082, 0.0009093 ], [ -0.01161377, -0.00113232, 0.009602 ], [ 0.00145835, 0.00036809, -0.00225152 ], [ -0.00995511, 0.00002381, 0.00950643 ], [ -0.01133332, 0.0002849, 0.00547315 ], [ 0.00246532, 0.00066808, -0.00968 ], [ -0.00345894, 0.00001005, -0.01177384 ], [ -0.01088359, 0.00142672, -0.00246499 ], [ -0.00153421, 0.00044935, -0.01033038 ], [ 0.00178208, 0.00042423, 0.00686597 ], [ 0.00403778, 0.00047336, 0.01617248 ], [ 0.00915403, 0.001268, -0.00259798 ], [ 0.01145037, 0.00061201, -0.01441217 ], [ -0.01176098, 0.00011905, 0.00122033 ], [ -0.01198064, 0.00019363, 0.01372825 ], [ 0.0004021, -0.00054153, 0.01197166 ], [ -0.00192522, -0.00006901, 0.00903874 ], [ -0.00270255, 0.00119622, -0.01218906 ], [ 0.00751854, 0.00003566, -0.01495491 ], [ -0.00024584, 0.0002518, -0.01138951 ], [ 0.00451029, 0.00088584, 0.00489823 ], [ 0.00497097, 0.00040852, 0.00988195 ], [ 0.00825057, 0.00016249, 0.00857101 ], [ 0.00033883, 0.00623398, 0.00890221 ], [ 0.0080495, 0.00632358, 0.00079631 ], [ 0.00037605, 0.00304996, 0.00856379 ], [ 0.00787279, -0.00652988, 0.00110073 ], [ -0.00121659, 0.0018163, -0.00704688 ], [ -0.00400953, 0.00497801, -0.00128931 ], [ -0.000837, -0.00098479, -0.00718329 ], [ -0.0036877, -0.00408782, -0.00170577 ] ]
0.003
0.894833
pbe
true
046cea8bdd8fa04799bd87aef5064aeb_11_Li12Cr4B4As4O28
[ "As", "B", "Cr", "Na", "O" ]
52
A7B3CDE
AsBCrNa3O7
As4 B4 Cr4 Na12 O28
5
[ 1, 1, 1 ]
3
[ [ 0.09340389, 0.00000303, 5.37405763 ], [ 18.24080376, -0.00007476, 0.37571165 ], [ -0.00002772, 6.7469373, 0.00000423 ] ]
mp-771974
[ [ 0.7321144403376881, 1.68673235918931, 4.086642352780435 ], [ 9.85099885453045, 1.68670065254224, 4.274004542504738 ], [ 8.481645747538549, 5.0601825328967776, 1.4751708523639302 ], [ 17.60346375152801, 5.0601232198564485, 1.6635436354510174 ], [ 2.2448524948956146, 0.0024224988835518002, 1.3769552304164019 ], [ 11.36376968257795, 0.0019375329254079, 1.564429942689077 ], [ 2.244837654536467, 3.37101797102471, 1.3769732232719265 ], [ 11.3637762667294, 3.37143412591436, 1.564432368514687 ], [ 6.968857075346025, 3.375891861280943, 4.1850814540556405 ], [ 16.090726751113483, 3.3754472976308674, 4.373017472267211 ], [ 6.968843108944267, 6.744501367040048, 4.185086786686655 ], [ 16.090703254892347, 6.744843766200843, 4.373030721091461 ], [ 12.187545122955038, 5.060127621043347, 4.444586592903454 ], [ 15.267213905343423, 1.6867179076962218, 1.492789872943619 ], [ 3.0681875824355234, 5.0601143279790834, 4.257877901647397 ], [ 6.1457997587084625, 1.6868048139284866, 1.304226424420362 ], [ 0.662616220464311, 5.060186871901569, 3.8985832542940986 ], [ 9.781437754761926, 5.060155368095477, 4.086219846765878 ], [ 8.551183938860476, 1.6867216105977627, 1.6634944384753299 ], [ 17.673118831489084, 1.6866655352470896, 1.8513010962414322 ], [ 3.937576894302574, 1.6867273787604755, 3.9298322715695186 ], [ 13.057996184769294, 1.6866605144761264, 4.117535779116005 ], [ 5.276168413920676, 5.060190414772426, 1.6322998392839927 ], [ 14.396548809713398, 5.0601298252443305, 1.819916215519415 ], [ 0.7605642021326887, 1.686726469238404, 1.6902131475131024 ], [ 9.879365654871535, 1.6866606913257838, 1.8782470253964991 ], [ 8.453163344446105, 5.060186533852707, 3.871620927563089 ], [ 17.575236711714194, 5.060148876961007, 4.05925364062654 ], [ 1.2780875149588082, 5.060149051652163, 5.167989349515583 ], [ 10.397505779793036, 5.060115993514182, 5.355495602884015 ], [ 7.935621488184156, 1.6867464770762417, 0.39404724909524136 ], [ 17.057201581808727, 1.686656398675139, 0.5819401277777214 ], [ 1.635223192923869, 5.060173114248815, 2.874898863522183 ], [ 10.753896196677626, 5.060121100200284, 3.0622777037868296 ], [ 7.578683029759395, 1.6867402931231135, 2.687248810199612 ], [ 16.700735686549333, 1.686678280108981, 2.8752531169283113 ], [ 4.294658321128725, 1.6867499331584843, 2.2360365170431438 ], [ 13.416487136401438, 1.6866551984815255, 2.424139573067018 ], [ 4.919141083617692, 5.060187831064244, 3.326060714771718 ], [ 14.038256948309163, 5.060122456163874, 3.513289822779479 ], [ 3.808006435952554, 5.060177142004281, 0.7621960946865792 ], [ 12.928918673807434, 5.060129368875278, 0.9488757810563059 ], [ 5.405712547551173, 1.6867471287408584, 4.800005580298473 ], [ 14.52567635301108, 1.6866653561912759, 4.988643213916782 ], [ 2.9032140193133835, 0.3611806717264866, 4.315930854193502 ], [ 12.02299820519314, 0.3613641881500197, 4.502459126770144 ], [ 2.9031926733363504, 3.012217164635489, 4.315960504639409 ], [ 12.02292995257244, 3.012018467238829, 4.502465140388515 ], [ 6.310513743884928, 3.734776127317137, 1.2462210883894562 ], [ 15.431601079197783, 3.7348388696559334, 1.4350333042638534 ], [ 6.3104972801539265, 6.385669517651085, 1.2462273630701797 ], [ 15.431606842989167, 6.385464676371134, 1.4350489543235774 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Cr", "Cr", "Cr", "Cr", "B", "B", "B", "B", "As", "As", "As", "As", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2020-06-05 09:05:34
[ 0.07692307692307693, 0.07692307692307693, 0.07692307692307693, 0.23076923076923078, 0.5384615384615384 ]
[ [ 0.15869889, -0.00068492, 0.28056562 ], [ -0.00068491, 0.20684467, -0.00171218 ], [ 0.28080275, -0.00171198, 0.96282373 ] ]
-328.467525
[ 0.001, -0.001, 0.001, -0.001, 0, 0, 0, 0, 0, 0, 0, 0, -2.976, -2.976, 2.976, 2.976, 0.008, -0.008, 0.008, -0.008, 0.013, -0.013, 0.013, -0.013, 0.006, -0.006, 0.006, -0.006, -0.031, 0.031, -0.031, 0.031, -0.031, 0.031, -0.031, 0.031, -0.003, 0.003, -0.003, 0.003, -0.002, 0.002, -0.002, 0.002, -0.011, 0.011, -0.011, 0.011, -0.011, 0.011, -0.011, 0.011 ]
[ [ 0.01021291, 0.00006612, 0.01884521 ], [ 0.01169716, 0.00013465, 0.01956307 ], [ -0.00940151, 0.00009008, -0.01786051 ], [ -0.01089723, -0.0000453, -0.01902371 ], [ -0.00468851, 0.0027444, -0.004971 ], [ -0.00265779, 0.00412675, -0.00579662 ], [ -0.00446919, -0.00277356, -0.0051791 ], [ -0.00293034, -0.00450974, -0.00564757 ], [ 0.00389318, 0.00310995, 0.00498297 ], [ 0.00292947, 0.00430683, 0.0059207 ], [ 0.00391537, -0.00299654, 0.00507981 ], [ 0.00241371, -0.00424411, 0.00560209 ], [ 0.01311013, -0.00301883, -0.0007614 ], [ -0.01364641, -0.00147051, 0.00725979 ], [ 0.01265598, 0.0025463, -0.01599451 ], [ -0.00452899, -0.00083884, 0.01132788 ], [ -0.02209582, -0.00024006, -0.01947802 ], [ -0.01650982, -0.00009448, -0.01691121 ], [ 0.02139848, -0.00019515, 0.01680158 ], [ 0.0182731, -0.00009525, 0.01665338 ], [ -0.03479701, -0.00093068, -0.00983478 ], [ -0.03184818, 0.00178449, -0.00870777 ], [ 0.03278195, 0.00138775, 0.00939418 ], [ 0.03457442, 0.00108725, 0.00867216 ], [ 0.01914623, -0.00002281, 0.02287081 ], [ 0.02323361, 0.00025518, 0.02265196 ], [ -0.01727363, -0.00049812, -0.02198179 ], [ -0.02269539, -0.0008935, -0.02226286 ], [ 0.00383322, -0.00019236, 0.02155857 ], [ 0.0034513, 0.00049836, 0.01847907 ], [ -0.00479114, 0.00047554, -0.02225546 ], [ -0.00554029, 0.00068677, -0.01864743 ], [ 0.0164717, -0.00040518, -0.01899244 ], [ 0.0154926, 0.0003432, -0.01745575 ], [ -0.01815644, 0.00047662, 0.01780447 ], [ -0.01749509, 0.00088718, 0.01728319 ], [ -0.00830111, 0.00045318, -0.00059968 ], [ -0.01013586, 0.00055226, -0.00147111 ], [ 0.00773091, 0.00005408, 0.00188145 ], [ 0.00901331, 0.00017326, 0.00373019 ], [ -0.02814198, 0.00030997, -0.0120954 ], [ -0.03161507, 0.00036437, -0.01251153 ], [ 0.02729759, -0.00009527, 0.01084552 ], [ 0.02972872, 0.00018761, 0.01299732 ], [ 0.01162201, 0.00961827, 0.00333857 ], [ 0.00932854, 0.00348354, 0.00556739 ], [ 0.01102047, -0.00864574, 0.00316826 ], [ 0.0098708, -0.00671067, 0.00464331 ], [ -0.00938716, 0.00571933, -0.00294502 ], [ -0.01047702, 0.00489043, -0.00647242 ], [ -0.01123423, -0.00737589, -0.00301567 ], [ -0.01138168, -0.00452115, -0.00605012 ] ]
0
0.878926
pbe
true
55906bc7537b0202bf6c2aaec6e9b4a9_11_Na12Cr4B4As4O28
[ "Al", "Li", "Zn" ]
4
A2BC
AlLi2Zn
Li2 Al1 Zn1
3
[ 1, 1, 1 ]
3
[ [ 4.94602975, -0.00380222, 0.02300933 ], [ 4.11833617, 2.73907501, 0.02300933 ], [ 1.00052035, 0.30191809, 4.67387096 ] ]
agm003847546
[ [ 2.5162215675, 0.7592977200000001, 1.179972405 ], [ 1.02538589921691, 0.30942154483145706, 4.665949650183695 ], [ 5.00757758578309, 1.511091985168543, 2.367866119816306 ], [ 7.5486647025, 2.27789316, 3.5399172150000004 ] ]
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "Al", "Li", "Li", "Zn" ]
2023-11-16 06:57:59
[ 0.25, 0.5, 0.25 ]
[ [ 1.1743873, -0.10910793, 0.24702066 ], [ -0.10910793, 1.5030334, 0.07454122 ], [ 0.24702065, 0.07454122, 0.589221 ] ]
-9.257744
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0.00284492, 0.00085849, 0.00117433 ], [ -0.00284492, -0.00085849, -0.00117433 ], [ 0, 0, 0 ] ]
-0.000002
1.221969
pbe
true
84a69e74fd8c5166fb97f0b886cf0459_12_Li2Al1Zn1
[ "Al", "Lu", "Sm" ]
4
A2BC
Al2LuSm
Sm1 Lu1 Al2
3
[ 1, 1, 1 ]
3
[ [ 3.60780109, 0, 0 ], [ 0, 3.60780109, 0 ], [ 0, 0, 7.16230458 ] ]
agm001159332
[ [ 1.803900545, 1.803900545, 0 ], [ 0, 0, 5.50200409436694 ], [ 0, 0, 1.6603004856330594 ], [ 1.803900545, 1.803900545, 3.58115229 ] ]
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}]
[ "Lu", "Al", "Al", "Sm" ]
2023-11-16 06:57:59
[ 0.5, 0.25, 0.25 ]
[ [ 0.48571014, 0, 0 ], [ 0, 0.48571014, 0 ], [ 0, 0, 0.4629632 ] ]
-18.242587
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, -0.00010488 ], [ 0, 0, 0.00010488 ], [ 0, 0, 0 ] ]
0.000003
1.661333
pbe
true
514098cd7d8d4bdbeac6f6fb8c2700b5_123_Sm1Lu1Al2
[ "In", "Ni", "Pa" ]
4
A2BC
InNi2Pa
Pa1 In1 Ni2
3
[ 1, 1, 1 ]
3
[ [ 3.15005588, 0, 0 ], [ 0, 4.71349182, 0 ], [ 0, 0, 4.71349182 ] ]
agm001217770
[ [ 0, 0, 2.35674591 ], [ 0, 2.35674591, 0 ], [ 1.57502794, 2.35674591, 2.35674591 ], [ 1.57502794, 0, 0 ] ]
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}]
[ "Ni", "Ni", "Pa", "In" ]
2023-11-16 06:57:59
[ 0.25, 0.5, 0.25 ]
[ [ -5.380644, 0, 0 ], [ 0, -5.1001463, 0 ], [ 0, 0, -5.1001463 ] ]
-24.370071
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.000034
4.436617
pbe
true
03cdbd3ae6062acb6ae4455065d37691_123_Pa1In1Ni2
[ "Cl", "Ho", "O" ]
11
A7B3C
Cl7Ho3O
Ho3 Cl7 O1
3
[ 1, 1, 1 ]
3
[ [ 6.55907005, 0, 0 ], [ 0, 7.66231498, 0 ], [ 0, -3.83115749, 6.63575942 ] ]
agm003584035
[ [ 5.018311109588445, 1.7756936837695247, 3.3986379638629076 ], [ 5.018311109588445, 1.7704157259401824e-16, 6.474229640755346 ], [ 5.018311109588445, -1.775693683769525, 3.3986379638629076 ], [ 0.0246246510980145, -1.9116285151352106, 5.527518850392409 ], [ 0.0246246510980145, 3.83115749880671e-8, 2.2164810728575883 ], [ 6.522237132999321, 3.8311575283115746, 2.2119197845474687 ], [ 3.613321377314064, 5.680552223128752, 1.1441668365378481 ], [ 3.613321377314064, 1.9817626802480979, 1.1441668365378481 ], [ 3.613321377314064, 3.8311574516884255, 4.347412541763059 ], [ 0.0246246510980145, 1.9116285917583602, 5.527518850392409 ], [ 4.338786401924507, -3.8311574898500326e-8, 4.423839635452532 ] ]
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}]
[ "Ho", "Ho", "Ho", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "O" ]
2023-11-16 06:57:59
[ 0.6363636363636364, 0.2727272727272727, 0.09090909090909091 ]
[ [ 0.42166007, 0, 0 ], [ 0, 0.22020422, 0 ], [ 0, 0, 0.22020422 ] ]
-58.677981
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.00267725, 0.00150265, -0.00086756 ], [ 0.00267725, 0, 0.00173511 ], [ 0.00267725, -0.00150265, -0.00086756 ], [ -0.00275731, -0.0000847, 0.0000489 ], [ -0.00275731, 0, -0.0000978 ], [ 0.0011238, 0, 0 ], [ 0.00118009, -0.00396571, 0.0022896 ], [ 0.00118009, 0.00396571, 0.0022896 ], [ 0.00118009, 0, -0.0045792 ], [ -0.00275731, 0.0000847, 0.0000489 ], [ -0.00442387, 0, 0 ] ]
0.000332
0
pbe
true
f1defed9612dcc1a4762cc003ee29dba_156_Ho3Cl7O1
[ "As", "Ba", "Cu", "H", "O" ]
68
A20B5C4D3E2
As5Ba2Cu4H3O20
As10 Ba4 Cu8 H6 O40
5
[ 1, 1, 1 ]
3
[ [ 7.93317149, -0.0003394, 0.01690963 ], [ -0.00030919, 7.93528157, 0.04114673 ], [ 0.02952002, 0.07186976, 13.92370792 ] ]
mp-1229146
[ [ 1.9127389605334497, 5.999397590160008, 4.522712777999194 ], [ 2.0174167931874596, 6.07643332978567, 11.48935806883817 ], [ 5.915816942023123, 1.9748702004025098, 9.387211596282285 ], [ 5.995629153682616, 1.950502065558837, 2.423966663534714 ], [ 3.3933613232371385, 1.4609416693255903, 6.224628814608904 ], [ 0.6162368865522807, 2.524560684552005, 6.237467808735275 ], [ 5.472498337232291, 4.627452916101605, 13.226061793770027 ], [ 6.53596341709799, 7.406702261536117, 13.218853352857941 ], [ 4.5272619534222756, 6.568441824493659, 7.769018040811577 ], [ 7.3650047754248344, 5.437841883940748, 7.755324375749969 ], [ 2.543117399383707, 3.3905379685740185, 0.763380386417483 ], [ 1.4170866854651374, 0.5572980884542403, 0.7780677608692662 ], [ 2.002302511010135, 2.0168075933699745, 3.499015838549217 ], [ 5.98597368805826, 5.980488269988198, 10.488718747291227 ], [ 7.845427396065324, 5.389749609159676, 1.4577041746342905 ], [ 4.032054150088147, 6.571249110242523, 1.3090999872472424 ], [ 1.433324046202682, 0.13306741012193718, 8.388029150087537 ], [ 2.616648245369323, 3.947142923976045, 8.244543981091326 ], [ 0.1220126125716941, 2.643761227504994, 12.638350646454393 ], [ 3.94955618314774, 1.4555268662043748, 12.66796990866135 ], [ 6.5477612217472325, 7.903225051218822, 5.74061692032527 ], [ 5.360507476798602, 4.073935326903491, 5.700329684205441 ], [ 5.073172046717097, 5.1290738001350205, 2.8815102541539903 ], [ 1.1663418347242562, 2.9161529573892406, 9.816923680259311 ], [ 1.1317946887281218, 1.1794946449791779, 10.89055620280381 ], [ 2.914278280383527, 2.826683835274828, 11.028943816941549 ], [ 5.183044671105572, 6.878369766191526, 4.095216429310394 ], [ 6.821215206029558, 5.098375159143369, 3.950616687547338 ], [ 7.584469715351982, 6.1158711226785005, 2.9846594473340127 ], [ 4.305278672800236, 5.756176144165707, 2.8842578683685867 ], [ 2.150563125113584, 0.4030965270036018, 9.917241765240291 ], [ 1.793565696341015, 3.68291498556805, 9.818421722945498 ], [ 0.3322890119104086, 1.8024182414323457, 11.07932574849259 ], [ 3.785117282978866, 2.3833063574431397, 11.169528567409756 ], [ 5.607418731108557, 7.756424558462988, 4.247345213958608 ], [ 6.1892285988730835, 4.304001865989275, 4.13669238026888 ], [ 6.476928985900293, 4.379429608686548, 1.0362345657473742 ], [ 5.3766647608996765, 7.58406448211365, 0.9770340502830006 ], [ 0.41937174065676147, 1.4989443412541519, 7.969377997656421 ], [ 3.6256280676290897, 2.601133039779977, 7.907947382788499 ], [ 1.5208439555622988, 3.6070684424434365, 12.924787423387773 ], [ 2.556964266239788, 0.4782937345549145, 12.963817731642148 ], [ 7.496903353634652, 6.493447283979099, 6.009464904755867 ], [ 4.370469819808979, 5.454362679682031, 6.014306507450766 ], [ 1.34499568936911, 4.483230740877364, 1.760164114395252 ], [ 2.6350102129035924, 7.395591646241524, 1.835050768504848 ], [ 0.5331188457342302, 6.62765844706112, 8.73967198066708 ], [ 3.445349627465764, 5.337852037604007, 8.778095659102418 ], [ 6.651439415157256, 3.4920913991579967, 12.194387214693547 ], [ 5.333327691367468, 0.59502028915746, 12.156630342061566 ], [ 7.411573471975176, 1.3555977303737543, 5.219920446281048 ], [ 4.513076271305774, 2.673890914824299, 5.207934024907883 ], [ 0.1555323997293328, 6.5325013846033135, 0.14644175616550442 ], [ 3.8080324763560673, 5.374529855412918, 0.10233632358644279 ], [ 2.575440564323439, 7.823209474894189, 7.135095793281337 ], [ 1.4169347349129295, 4.168373806557946, 7.039607550982976 ], [ 7.79713123191188, 1.4775470957468317, 13.894604857087597 ], [ 4.192432536386416, 2.5983628031114963, 13.927936474212414 ], [ 5.403723173512969, 0.2242266105893987, 6.959819840665007 ], [ 6.527379251058836, 3.829028143120646, 6.936630291601103 ], [ 1.3292870254446152, 3.2390759997156175, 4.528296538409366 ], [ 2.6406203533780293, 0.7711663303075738, 4.524311721203493 ], [ 7.215716822526129, 6.657960196115512, 11.511303290347762 ], [ 4.748938194819831, 5.344835627524513, 11.521886538521041 ], [ 6.630651282949184, 4.738566712186383, 9.467834365250898 ], [ 5.312271395233537, 7.211366518779137, 9.474126997432084 ], [ 0.7725408405836452, 1.3498574729098278, 2.474260319610875 ], [ 3.2453651982407563, 2.6684775196328467, 2.487361424902817 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "Ba", "Ba", "Ba", "Ba", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "H", "H", "H", "H", "H", "H", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2019-01-13 04:46:26
[ 0.14705882352941177, 0.058823529411764705, 0.11764705882352941, 0.08823529411764706, 0.5882352941176471 ]
[ [ 5.1278615, 0.0486121, 0.03934397 ], [ 0.04861217, 5.21491713, 0.06909685 ], [ 0.03934388, 0.06909643, 4.01382793 ] ]
-393.388321
[ 0.001, 0.001, 0, 0.001, 0.589, 0.593, 0.6, 0.59, -0.594, -0.581, 0.599, -0.595, 0.002, 0, 0.006, 0, 0.001, 0.001, 0.007, 0.002, -0.001, 0, -0.001, -0.001, 0.001, 0.001, 0.001, 0.001, 0.038, -0.003, -0.015, -0.002, 0.011, 0.002, 0.003, 0.002, 0.055, 0.047, 0.056, 0.045, 0.05, -0.046, -0.047, -0.044, 0.11, -0.053, -0.069, -0.053, 0.072, 0.071, 0.059, 0.058, 0.072, 0.071, 0.073, 0.064, -0.07, 0.065, -0.066, -0.058, 0.072, 0.093, 0.071, 0.071, -0.069, -0.074, -0.075, 0.104 ]
[ [ 0.00707027, 0.00676662, 0.02448947 ], [ 0.03864599, -0.02216812, 0.02401637 ], [ -0.012083, -0.02283539, -0.00291231 ], [ 0.010694, 0.00102529, -0.00543214 ], [ -0.01195558, 0.04687628, 0.02270182 ], [ 0.03423576, -0.04176551, 0.00300628 ], [ 0.06830486, 0.03077183, 0.0268947 ], [ -0.03474997, -0.02952459, 0.02273225 ], [ 0.03092847, -0.02920911, 0.00776572 ], [ -0.05295236, 0.00585482, -0.01611335 ], [ -0.00647995, -0.0650975, -0.01488512 ], [ 0.03134038, 0.0152319, -0.00101971 ], [ 0.00946632, 0.0047778, 0.01291978 ], [ 0.016426, -0.02168571, 0.02232614 ], [ -0.01179061, -0.03112448, 0.00610431 ], [ -0.00438691, 0.00243326, -0.00277364 ], [ -0.03061911, 0.01837031, 0.00518906 ], [ 0.00839058, 0.01182619, 0.00001782 ], [ 0.04193121, -0.01754135, -0.03896448 ], [ 0.01853195, 0.00556888, 0.00935327 ], [ -0.02019576, 0.00085486, 0.01126093 ], [ 0.00237445, 0.02254792, -0.04238196 ], [ -0.06732511, -0.0444032, 0.01029828 ], [ -0.04340624, 0.06356105, -0.01099653 ], [ -0.01665091, -0.00088704, -0.18202172 ], [ 0.05751385, -0.00905751, -0.03890629 ], [ 0.00987376, 0.05500113, -0.06141914 ], [ -0.01288925, -0.01311377, -0.1687626 ], [ -0.03319654, -0.08292468, 0.05401392 ], [ 0.00093738, 0.03478085, 0.03219268 ], [ -0.09977, 0.02586527, 0.06432826 ], [ 0.0250135, -0.00435503, 0.02454977 ], [ -0.03918962, 0.001268, -0.06003856 ], [ 0.05341799, 0.05121077, 0.00189679 ], [ -0.06322445, 0.05686002, 0.01285987 ], [ -0.01934156, -0.03709767, -0.06169463 ], [ -0.02668848, -0.01290499, 0.01576111 ], [ -0.00751514, 0.02209483, -0.00551325 ], [ -0.01944157, 0.02756947, 0.00357397 ], [ 0.0160539, 0.00815108, 0.00426522 ], [ 0.04254515, -0.02536898, -0.0166243 ], [ 0.01449645, -0.00616488, 0.00222327 ], [ -0.02058365, -0.01874819, -0.00110069 ], [ -0.0080217, 0.01808825, -0.0114819 ], [ -0.00835777, -0.0216299, -0.0155764 ], [ -0.00964044, 0.01035749, 0.01175728 ], [ -0.03365264, 0.01234683, -0.00828961 ], [ 0.004748, 0.00761566, 0.00039924 ], [ 0.04381296, 0.02923828, 0.01948491 ], [ 0.00488573, -0.02682702, -0.0189338 ], [ 0.03482598, -0.02293303, 0.00804287 ], [ -0.01986916, 0.02555747, -0.00826038 ], [ -0.04332531, 0.02184643, 0.03617476 ], [ 0.02221572, -0.00744453, 0.00865879 ], [ 0.02155797, 0.05346154, 0.05608972 ], [ -0.0170024, -0.01254074, -0.00636714 ], [ 0.05032683, -0.0194563, -0.00444722 ], [ 0.01035421, -0.02106557, 0.03331446 ], [ 0.00343849, -0.00553013, 0.04171713 ], [ 0.00913596, 0.03682349, -0.01066014 ], [ -0.01498927, 0.01154506, 0.0203285 ], [ 0.00248389, 0.00264141, 0.0475149 ], [ 0.02315661, -0.01187689, 0.02787508 ], [ 0.02533317, -0.02924226, 0.04403497 ], [ 0.02303228, -0.0258301, -0.00370236 ], [ -0.01627172, -0.02206927, 0.01953372 ], [ 0.00478215, -0.01159147, 0.00525711 ], [ 0.00328403, 0.02522455, 0.01435486 ] ]
1.915
2.105986
pbe
true
d6efd7f8ad28a4f7e60db92de605051d_1_Ba4Cu8As10H6O40
[ "As", "Be", "H", "N", "O" ]
108
A10B10C3D2E2
As2Be3H10N2O10
Be12 As8 H40 N8 O40
5
[ 1, 1, 1 ]
3
[ [ 8.82013857, 0, 0 ], [ 0, 9.98441201, 0.10136907 ], [ 0, 8.06976172, 11.1811848 ] ]
agm005254867
[ [ 3.783126602930772, 10.38969173195356, 3.8751105310176155 ], [ 0.6269426820692273, 14.424572591953561, 9.465702931017617 ], [ 5.037011967069227, 7.66448199804644, 7.407443338982384 ], [ 8.193195887930772, 3.6296011380464397, 1.8168509389823848 ], [ 3.8464593433285, 12.779749234405266, 7.834792699935267 ], [ 0.5636099416714994, 8.744868374405264, 2.2442002999352675 ], [ 4.973679226671499, 5.274424495594735, 3.447761170064733 ], [ 8.2565286283285, 9.309305355594736, 9.038353570064734 ], [ 2.1268789536243013, 11.816661042205434, 5.770134453830336 ], [ 2.2831903313756983, 7.781780182205434, 0.1795420538303361 ], [ 6.693259616375698, 6.237512687794567, 5.512419416169664 ], [ 6.5369482386243005, 10.272393547794568, 11.103011816169666 ], [ 3.207186019337027, 7.614514076465268, 2.970161924080763 ], [ 1.2028832656629724, 11.649394936465267, 8.560754324080763 ], [ 5.612952550662973, 10.439659653534733, 8.312391945919238 ], [ 7.617255304337026, 6.4047787935347325, 2.7217995459192372 ], [ 5.665199347093452, 2.48916564199963, 2.7298739460032313 ], [ 7.565008507906547, 6.5240465019996305, 8.320466346003231 ], [ 3.1549392229065467, 15.56500808800037, 8.55267992399677 ], [ 1.2551300620934531, 11.530127228000369, 2.962087523996769 ], [ 2.2208236607555425, 9.47260511070295, 10.211647499237959 ], [ 2.189245624244457, 5.43772425070295, 4.621055099237958 ], [ 6.599314909244457, 8.581568619297048, 1.0709063707620414 ], [ 6.630892945755542, 12.61644947929705, 6.661498770762042 ], [ 7.630434884596635, 10.20040753749061, 6.043973347682668 ], [ 5.599772970403364, 6.16552667749061, 0.4533809476826679 ], [ 1.1897036854033642, 7.853766192509389, 5.238580522317332 ], [ 3.220365599596635, 11.88864705250939, 10.829172922317332 ], [ 8.038709837856437, 9.929112446336934, 4.3705397254207945 ], [ 5.191498017143562, 13.963993306336933, 9.961132125420795 ], [ 0.7814287321435628, 8.125061283663067, 6.912014144579206 ], [ 3.6286405528564365, 4.0901804236630666, 1.3214217445792054 ], [ 3.9177104513288317, 9.60592850444769, 10.425600215619511 ], [ 0.4923588336711684, 5.571047644447689, 4.835007815619511 ], [ 4.902428118671168, 8.448245225552311, 0.8569536543804898 ], [ 8.32777973632883, 12.483126085552312, 6.4475460543804894 ], [ 3.155832173735373, 8.07382885985067, 10.292685915797891 ], [ 1.2542371112646262, 4.03894799985067, 4.702093515797892 ], [ 5.664306396264625, 9.980344870149331, 0.9898679542021084 ], [ 7.5659014587353735, 14.01522573014933, 6.580460354202109 ], [ 2.9518362162288283, 0.9281626157153778, 0.5139342363917094 ], [ 1.4582330687711713, 4.963043475715378, 6.104526636391709 ], [ 5.8683023537711705, 17.126011114284623, 10.768619633608292 ], [ 7.361905501228828, 13.091130254284623, 5.17802723360829 ], [ 6.947347610460072, 8.907250420274275, 5.2755070240287205 ], [ 6.282860244539926, 12.942131280274277, 10.86609942402872 ], [ 1.8727909595399266, 9.146923309725725, 6.00704684597128 ], [ 2.5372783254600733, 5.112042449725724, 0.4164544459712799 ], [ 3.922036729297416, 12.941055691231108, 5.6888337296554 ], [ 0.48803255570258336, 8.906174831231107, 0.09824132965540051 ], [ 4.898101840702584, 5.113118038768892, 5.593720140344599 ], [ 8.332106014297416, 9.147998898768893, 11.184312540344601 ], [ 6.492079488107626, 10.457065680439745, 4.780275265082212 ], [ 6.738128366892373, 14.491946540439745, 10.370867665082212 ], [ 2.328059081892374, 7.597108049560256, 6.502278604917788 ], [ 2.0820102031076257, 3.5622271895602555, 0.9116862049177882 ], [ 3.613720406451425, 10.206456427104365, 6.059655740464893 ], [ 0.7963488785485748, 6.171575567104365, 0.469063340464893 ], [ 5.206418163548574, 7.847717302895634, 5.222898129535107 ], [ 8.023789691451425, 11.882598162895635, 10.813490529535107 ], [ 3.063859561386998, 9.048234439783164, 10.666050749699622 ], [ 1.346209723613001, 5.013353579783163, 5.075458349699621 ], [ 5.756279008613001, 9.005939290216837, 0.6165031203003796 ], [ 7.473928846386998, 13.040820150216838, 6.2070955203003795 ], [ 7.301055277033012, 9.874085347509595, 5.1182855848600814 ], [ 5.9291525779669865, 13.908966207509595, 10.70887798486008 ], [ 1.5190832929669869, 8.180088382490405, 6.1642682851399195 ], [ 2.8909859920330128, 4.145207522490405, 0.5736758851399189 ], [ 3.1867176529659424, 12.94378823664657, 6.330190169981849 ], [ 1.2233516320340574, 8.90890737664657, 0.7395977699818486 ], [ 5.633420917034057, 5.110385493353431, 4.952363700018152 ], [ 7.596786937965942, 9.145266353353431, 10.542956100018152 ], [ 2.9952561707839958, 10.48396047291153, 5.343839046655989 ], [ 1.414813114216004, 14.51884133291153, 10.934431446655989 ], [ 5.824882399216003, 7.57021325708847, 5.938714823344012 ], [ 7.405325455783996, 3.5353323970884705, 0.3481224233440113 ], [ 1.255146555752579, 12.318782419654877, 4.484829903195852 ], [ 3.1549227292474207, 16.353663279654874, 10.075422303195852 ], [ 7.56499201424742, 5.7353913103451255, 6.797723966804149 ], [ 5.665215840752579, 1.7005104503451252, 1.2071315668041485 ], [ 5.180122331624291, 11.323443155968757, 4.021560679174545 ], [ 8.050085523375708, 15.358324015968757, 9.612153079174545 ], [ 3.6400162383757086, 6.730730574031242, 7.260993190825455 ], [ 0.770053046624291, 2.6958497140312425, 1.6704007908254552 ], [ 0.944109396560514, 11.555825189051784, 6.862672801117336 ], [ 3.4659598884394858, 7.520944329051785, 1.2720804011173354 ], [ 7.876029173439485, 6.498348540948215, 4.419881068882665 ], [ 5.354178681560514, 10.533229400948215, 10.010473468882665 ], [ 4.574312789770169, 3.823988714169838, 2.7512048499891013 ], [ 8.65589506522983, 7.858869574169838, 8.341797249989101 ], [ 4.24582578022983, 14.230185015830163, 8.531349020010898 ], [ 0.16424350477016939, 10.195304155830163, 2.940756620010899 ], [ 4.23438853014334, 8.804700108671108, 3.676555222916605 ], [ 0.1756807548566598, 12.83958096867111, 9.267147622916605 ], [ 4.585750039856659, 9.24947362132889, 7.605998647083395 ], [ 8.644457815143339, 5.214592761328891, 2.0154062470833947 ], [ 3.552448932437506, 6.0860734397833856, 3.6709745422894526 ], [ 0.8576203525624937, 10.120954299783387, 9.261566942289454 ], [ 5.267689637562493, 11.968100290216615, 7.6115793277105475 ], [ 7.9625182174375055, 7.933219430216615, 2.0209869277105477 ], [ 2.847765372609527, 10.96001801405297, 2.6323600624846444 ], [ 1.5623039123904725, 14.994898874052971, 8.222952462484646 ], [ 5.972373197390472, 7.09415571594703, 8.650193807515356 ], [ 7.257834657609527, 3.05927485594703, 3.059601407515356 ], [ 1.5430266175318803, 7.915432688180106, 3.2686683522892763 ], [ 2.867042667468119, 11.950313548180107, 8.859260752289277 ], [ 7.277111952468119, 10.138741041819895, 8.013885517710724 ], [ 5.95309590253188, 6.103860181819894, 2.423293117710724 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "As", "As", "As", "As", "As", "As", "As", "As", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N", "N", "N", "N", "N", "N", "N", "N", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.07407407407407407, 0.1111111111111111, 0.37037037037037035, 0.07407407407407407, 0.37037037037037035 ]
[ [ 0.8527768, 0, 0 ], [ 0, 0.9328585, 0.03399651 ], [ 0, 0.03399706, 0.7391777 ] ]
-624.002686
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.00739893, 0.00119981, 0.00095853 ], [ -0.00739893, 0.00119981, 0.00095853 ], [ -0.00739893, -0.00119981, -0.00095853 ], [ 0.00739893, -0.00119981, -0.00095853 ], [ -0.00182698, -0.01137353, -0.00705001 ], [ 0.00182698, -0.01137353, -0.00705001 ], [ 0.00182698, 0.01137353, 0.00705001 ], [ -0.00182698, 0.01137353, 0.00705001 ], [ 0.0112617, -0.00115529, -0.00052674 ], [ -0.0112617, -0.00115529, -0.00052674 ], [ -0.0112617, 0.00115529, 0.00052674 ], [ 0.0112617, 0.00115529, 0.00052674 ], [ 0.00050793, 0.00266728, 0.00055092 ], [ -0.00050793, 0.00266728, 0.00055092 ], [ -0.00050793, -0.00266728, -0.00055092 ], [ 0.00050793, -0.00266728, -0.00055092 ], [ 0.00080228, 0.00209648, -0.00062508 ], [ -0.00080228, 0.00209648, -0.00062508 ], [ -0.00080228, -0.00209648, 0.00062508 ], [ 0.00080228, -0.00209648, 0.00062508 ], [ -0.00010765, -0.00133759, 0.00091823 ], [ 0.00010765, -0.00133759, 0.00091823 ], [ 0.00010765, 0.00133759, -0.00091823 ], [ -0.00010765, 0.00133759, -0.00091823 ], [ -0.00316575, -0.002253, -0.00254736 ], [ 0.00316575, -0.002253, -0.00254736 ], [ 0.00316575, 0.002253, 0.00254736 ], [ -0.00316575, 0.002253, 0.00254736 ], [ 0.0007024, -0.00007725, 0.00231992 ], [ -0.0007024, -0.00007725, 0.00231992 ], [ -0.0007024, 0.00007725, -0.00231992 ], [ 0.0007024, 0.00007725, -0.00231992 ], [ -0.00065116, -0.00110232, 0.00068076 ], [ 0.00065116, -0.00110232, 0.00068076 ], [ 0.00065116, 0.00110232, -0.00068076 ], [ -0.00065116, 0.00110232, -0.00068076 ], [ 0.00009664, 0.00264612, 0.00046734 ], [ -0.00009664, 0.00264612, 0.00046734 ], [ -0.00009664, -0.00264612, -0.00046734 ], [ 0.00009664, -0.00264612, -0.00046734 ], [ 0.00025609, 0.00008296, -0.00384402 ], [ -0.00025609, 0.00008296, -0.00384402 ], [ -0.00025609, -0.00008296, 0.00384402 ], [ 0.00025609, -0.00008296, 0.00384402 ], [ 0.00077279, 0.00252674, -0.00137983 ], [ -0.00077279, 0.00252674, -0.00137983 ], [ -0.00077279, -0.00252674, 0.00137983 ], [ 0.00077279, -0.00252674, 0.00137983 ], [ -0.00007936, 0.00030497, 0.00138006 ], [ 0.00007936, 0.00030497, 0.00138006 ], [ 0.00007936, -0.00030497, -0.00138006 ], [ -0.00007936, -0.00030497, -0.00138006 ], [ 0.00181408, -0.00264998, 0.00112135 ], [ -0.00181408, -0.00264998, 0.00112135 ], [ -0.00181408, 0.00264998, -0.00112135 ], [ 0.00181408, 0.00264998, -0.00112135 ], [ -0.00061761, -0.00045964, -0.00068001 ], [ 0.00061761, -0.00045964, -0.00068001 ], [ 0.00061761, 0.00045964, 0.00068001 ], [ -0.00061761, 0.00045964, 0.00068001 ], [ 0.00053789, -0.00024498, 0.00186107 ], [ -0.00053789, -0.00024498, 0.00186107 ], [ -0.00053789, 0.00024498, -0.00186107 ], [ 0.00053789, 0.00024498, -0.00186107 ], [ -0.00329118, 0.00023507, 0.0009424 ], [ 0.00329118, 0.00023507, 0.0009424 ], [ 0.00329118, -0.00023507, -0.0009424 ], [ -0.00329118, -0.00023507, -0.0009424 ], [ 0.00306028, 0.00149741, -0.00059405 ], [ -0.00306028, 0.00149741, -0.00059405 ], [ -0.00306028, -0.00149741, 0.00059405 ], [ 0.00306028, -0.00149741, 0.00059405 ], [ 0.00293696, -0.00241332, 0.00473168 ], [ -0.00293696, -0.00241332, 0.00473168 ], [ -0.00293696, 0.00241332, -0.00473168 ], [ 0.00293696, 0.00241332, -0.00473168 ], [ 0.00363667, 0.00226413, 0.00178503 ], [ -0.00363667, 0.00226413, 0.00178503 ], [ -0.00363667, -0.00226413, -0.00178503 ], [ 0.00363667, -0.00226413, -0.00178503 ], [ -0.00260228, -0.00100468, 0.00111531 ], [ 0.00260228, -0.00100468, 0.00111531 ], [ 0.00260228, 0.00100468, -0.00111531 ], [ -0.00260228, 0.00100468, -0.00111531 ], [ -0.0025483, 0.00078821, -0.00091021 ], [ 0.0025483, 0.00078821, -0.00091021 ], [ 0.0025483, -0.00078821, 0.00091021 ], [ -0.0025483, -0.00078821, 0.00091021 ], [ 0.0041356, 0.00183118, -0.0004241 ], [ -0.0041356, 0.00183118, -0.0004241 ], [ -0.0041356, -0.00183118, 0.0004241 ], [ 0.0041356, -0.00183118, 0.0004241 ], [ -0.00159255, -0.00309305, 0.0010396 ], [ 0.00159255, -0.00309305, 0.0010396 ], [ 0.00159255, 0.00309305, -0.0010396 ], [ -0.00159255, 0.00309305, -0.0010396 ], [ -0.00045555, -0.00135699, 0.00098926 ], [ 0.00045555, -0.00135699, 0.00098926 ], [ 0.00045555, 0.00135699, -0.00098926 ], [ -0.00045555, 0.00135699, -0.00098926 ], [ 0.00112765, 0.00558029, -0.0010286 ], [ -0.00112765, 0.00558029, -0.0010286 ], [ -0.00112765, -0.00558029, 0.0010286 ], [ 0.00112765, -0.00558029, 0.0010286 ], [ -0.00227648, -0.00157964, 0.00129318 ], [ 0.00227648, -0.00157964, 0.00129318 ], [ 0.00227648, 0.00157964, -0.00129318 ], [ -0.00227648, 0.00157964, -0.00129318 ] ]
0
0
pbe
true
7e1da25475f2733aa3a1b0d47a9287a5_14_Be12As8H40N8O40
[ "As", "Bi", "C", "Na", "O" ]
22
A7BCDE
AsBiCNaO7
Na2 Bi2 As2 C2 O14
5
[ 1, 1, 1 ]
3
[ [ 7.24206684, 0, 0 ], [ 0, 4.97931134, 0.10356548 ], [ 0, 0.3023272, 9.55919473 ] ]
agm003228104
[ [ 4.581551424553931, 4.398944068000182, 7.647910113071756 ], [ 0.9605180045539308, 0.8826944719998175, 2.0148500969282437 ], [ 0.9926173070915364, 1.2431663403746127, 6.529930616234999 ], [ 4.613650727091536, 4.038472199625387, 3.132829593765001 ], [ 4.613188610806476, 1.6260154585485826, 5.409994867451448 ], [ 0.992155190806476, 3.655623081451417, 4.252765342548551 ], [ 2.8132322826725638, 1.9481583112867082, 9.472003169286673 ], [ 6.434265702672564, 3.3334802287132916, 0.1907570407133275 ], [ 6.743680980632849, 3.6397800624402192, 8.505679283143278 ], [ 1.9928380601583888, 1.0534564550027445, 9.03744309033775 ], [ 3.299927925325919, 2.8264298151151057, 8.689975727825393 ], [ 5.924362929251097, 1.0830313198887547, 6.360965630150611 ], [ 3.25555165381914, 1.0031268737737724, 6.234794635228544 ], [ 1.043582048906005, 4.116563897567527, 5.934581750609841 ], [ 4.58640498532943, 3.355690192435284, 5.273200215045253 ], [ 0.9653715653294305, 1.925948347564716, 4.389559994954746 ], [ 4.664615468906005, 1.1650746424324723, 3.728178459390159 ], [ 6.87658507381914, 4.278511666226227, 3.4279655747714552 ], [ 2.3033295092510975, 4.198607220111245, 3.3017945798493886 ], [ 6.920961345325918, 2.4552087248848937, 0.9727844821746059 ], [ 5.613871480158388, 4.228182084997256, 0.6253171196622506 ], [ 3.1226475606328488, 1.6418584775597806, 1.1570809268567208 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}]
[ "Na", "Na", "Bi", "Bi", "As", "As", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.09090909090909091, 0.09090909090909091, 0.09090909090909091, 0.09090909090909091, 0.6363636363636364 ]
[ [ 0.7267476, 0, 0 ], [ 0, 0.3214051, 0.11384498 ], [ 0, 0.11384494, 0.34836864 ] ]
-135.982123
[ -0.001, -0.001, 0.002, 0.002, 0, 0, -0.023, -0.023, 0.289, 0.238, 0.293, -0.001, -0.002, 0.001, 0.006, 0.006, 0.001, -0.002, -0.001, 0.293, 0.238, 0.289 ]
[ [ -0.00045925, -0.00120679, 0.0010387 ], [ -0.00045925, 0.00120679, -0.0010387 ], [ 0.00078171, -0.00087529, 0.00040428 ], [ 0.00078171, 0.00087529, -0.00040428 ], [ -0.00344543, 0.00056956, 0.00285223 ], [ -0.00344543, -0.00056956, -0.00285223 ], [ -0.00045003, 0.00070643, -0.00194528 ], [ -0.00045003, -0.00070643, 0.00194528 ], [ -0.00075891, 0.00076791, -0.00106581 ], [ -0.0002255, 0.00129107, 0.00025401 ], [ -0.00130363, 0.00017261, -0.000932 ], [ 0.00118791, -0.00021696, 0.00044351 ], [ 0.00345199, 0.00140923, -0.00154059 ], [ 0.00061876, -0.00082332, 0.00375458 ], [ 0.00060238, -0.00190644, 0.00149922 ], [ 0.00060238, 0.00190644, -0.00149922 ], [ 0.00061876, 0.00082332, -0.00375458 ], [ 0.00345199, -0.00140923, 0.00154059 ], [ 0.00118791, 0.00021696, -0.00044351 ], [ -0.00130363, -0.00017261, 0.000932 ], [ -0.0002255, -0.00129107, -0.00025401 ], [ -0.00075891, -0.00076791, 0.00106581 ] ]
1.898363
-0.232747
pbe
true
8f047adfe41f61c299a2d69427fc5b73_4_Na2Bi2As2C2O14
[ "As", "Bi", "Cu", "Na", "O" ]
22
A13B3C2D2E2
As2Bi2Cu3Na2O13
Na2 Cu3 Bi2 As2 O13
5
[ 1, 1, 1 ]
3
[ [ 2.60699989, 4.99396862, -0.00377174 ], [ -2.60699989, 4.99396862, -0.00377174 ], [ 0, 4.0765134, 12.33018294 ] ]
agm005229139
[ [ 0.2997841052808814, 10.746437317782359, 7.179681601958076 ], [ 0.2997841052808811, 3.3180133222176407, 5.142957858041924 ], [ -2.5846903320213315, 4.99396862, -0.00377174 ], [ 0.14998573518148778, 10.10777474871425, 10.330535466095684 ], [ 0.14998573518148767, 3.956675891285751, 1.9921039939043172 ], [ 0.04016054653546209, 7.050830673584077, 11.026477622301343 ], [ 0.04016054653546219, 7.013619966415924, 1.2961618376986583 ], [ 0.11909276041498881, 3.8676895191297485, 8.852451118255319 ], [ 0.11909276041498897, 10.196761120870251, 3.470188341744681 ], [ -0.09750591494582635, 12.724238287835025, 10.155725961275534 ], [ -0.09750591494582617, 1.340212352164976, 2.1669134987244654 ], [ -0.839728247038427, 5.314353987935319, 9.202031993536565 ], [ -0.8397282470384267, 8.75009665206468, 3.120607466463435 ], [ -0.2869087063641469, 3.1915194749195464, 7.364229190889193 ], [ -0.2869087063641471, 10.872931165080454, 4.958410269110807 ], [ -0.8358197024533445, 9.41879783633509, 8.834533523102738 ], [ -0.8358197024533446, 4.645652803664911, 3.4881059368972607 ], [ -1.26821918085864, 3.752866808825687, 0.6769880750453162 ], [ -1.2682191808586398, 10.311583831174312, 11.645651384954684 ], [ 1.3096824713091337, 3.6619431752754084, 0.48537997490594925 ], [ 1.309682471309134, 10.402507464724591, 11.837259485094052 ], [ -0.540833337280027, 7.03222532, 6.16131973 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]
[ "Na", "Na", "Cu", "Cu", "Cu", "Bi", "Bi", "As", "As", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.09090909090909091, 0.09090909090909091, 0.13636363636363635, 0.09090909090909091, 0.5909090909090909 ]
[ [ 0.4494246, 0, 0 ], [ 0, 0.6046569, -0.0808967 ], [ 0, -0.08089662, 0.39460975 ] ]
-118.774133
[ -0.001, -0.001, -0.274, 0.397, 0.397, -0.004, -0.004, 0.001, 0.001, 0.003, 0.003, 0.063, 0.063, 0.072, 0.072, 0.063, 0.063, 0.026, 0.026, 0.029, 0.029, 1.207 ]
[ [ 0.00103741, -0.00299549, -0.00064022 ], [ 0.00103741, 0.00299549, 0.00064022 ], [ -0.00081785, 0, 0 ], [ -0.00743597, 0.00374799, -0.00366079 ], [ -0.00743597, -0.00374799, 0.00366079 ], [ 0.00128656, 0.00056531, -0.00076223 ], [ 0.00128656, -0.00056531, 0.00076223 ], [ 0.0010328, -0.00015602, 0.00141089 ], [ 0.0010328, 0.00015602, -0.00141089 ], [ 0.00077756, -0.00354261, -0.00258953 ], [ 0.00077756, 0.00354261, 0.00258953 ], [ 0.00183712, -0.00141915, -0.00127704 ], [ 0.00183712, 0.00141915, 0.00127704 ], [ -0.00053342, -0.00092816, -0.00281242 ], [ -0.00053342, 0.00092816, 0.00281242 ], [ -0.00105732, -0.00049248, -0.00083056 ], [ -0.00105732, 0.00049248, 0.00083056 ], [ 0.0037374, 0.00231279, -0.000026 ], [ 0.0037374, -0.00231279, 0.000026 ], [ 0.0006044, 0.00149606, 0.00035951 ], [ 0.0006044, -0.00149606, -0.00035951 ], [ -0.00175525, 0, 0 ] ]
2.624696
6.854656
pbe
true
47a787e1d457b6708546c53d4d5cbbbb_5_Na2Cu3Bi2As2O13
[ "As", "Bi", "Li", "O", "Pb" ]
17
A10B2C2D2E
As2Bi2LiO10Pb2
As2 Bi2 Li1 O10 Pb2
5
[ 1, 1, 1 ]
3
[ [ 5.33872617, 0.27206622, -2.281892 ], [ -0.85207691, 6.61189929, -3.00383217 ], [ 0.03458706, -0.12250054, 7.95407716 ] ]
mp-1236484
[ [ 4.485160862331578, 0.6015755419812435, 3.08089863035454 ], [ 4.916659662005372, 2.1050236102877484, -2.3001016889890797 ], [ -0.44941364269865713, 4.771151185927699, 5.404663513859132 ], [ 3.0355108049539816, 4.5052723332364515, -0.9493283633915692 ], [ 1.5194321340862753, 2.191678874816061, 3.514203226497257 ], [ 1.221576292942617, 5.7976633408324725, 2.1691652193289928 ], [ 3.1294814940558986, 0.7605307368127346, 0.5362643260666726 ], [ 1.0950464343947721, 1.8550957262040384, 1.8291111301694496 ], [ 1.3536687051167484, 4.992461672153258, -1.1349582628826798 ], [ 3.592743734114723, 5.305220662599275, 0.49861070880347746 ], [ 3.18901461749353, 2.748949675667538, -0.8467824117745486 ], [ 0.6158341997411344, 1.2366902228108865, 4.644181430691109 ], [ 4.053777824621953, 4.9169888931465415, -2.282920298445147 ], [ 0.38785462479017935, 6.542795493197722, 4.400899836367808 ], [ 4.0268604465701685, 0.21228394526672892, -1.6474198263734185 ], [ 1.1834213650573233, 3.874068574959825, 3.8292298428661757 ], [ 3.220742783866644, 1.8194881692970781, 3.8084671749022916 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}]
[ "Li", "Bi", "Bi", "As", "As", "Pb", "Pb", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2019-03-27 08:22:02
[ 0.11764705882352941, 0.11764705882352941, 0.058823529411764705, 0.5882352941176471, 0.11764705882352941 ]
[ [ 0.43101172, -0.10253869, -0.41636093 ], [ -0.10253866, 0.78217483, 0.00997552 ], [ -0.41636092, 0.00997547, 1.13734512 ] ]
-97.172172
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.01692251, 0.02329568, 0.01216416 ], [ -0.01721663, 0.00492325, 0.01629709 ], [ 0.00044802, -0.01131602, -0.01418186 ], [ -0.00100825, 0.01055067, -0.00314544 ], [ 0.01181584, -0.01396368, 0.0004285 ], [ -0.01580008, -0.02465162, 0.02292292 ], [ 0.00319518, -0.00896192, -0.00299476 ], [ 0.00260394, 0.00972771, -0.0004267 ], [ 0.00690995, 0.01603603, -0.02542001 ], [ 0.00705462, 0.02691503, -0.0198465 ], [ -0.01216315, 0.00364838, 0.01504297 ], [ 0.00806119, -0.02462279, -0.03205555 ], [ 0.01450301, -0.01601473, 0.00052571 ], [ -0.01390851, -0.00688128, -0.01022825 ], [ -0.0063299, -0.0023904, 0.01371731 ], [ -0.01416936, -0.00321658, 0.01469409 ], [ 0.00908163, 0.01692229, 0.01250632 ] ]
0
5.448982
pbe
true
a0177a5f89df29e9bbcdb29380fea643_1_Li1Bi2As2Pb2O10
[ "As", "Br", "F", "O", "Te" ]
168
A26B5C5D4E2
As2Br4F26O5Te5
As8 Br16 F104 O20 Te20
5
[ 1, 1, 1 ]
3
[ [ 9.71278987, 0.00801353, -2.33684427 ], [ -5.86045676, 16.57606391, -4.23940171 ], [ -0.00508992, -0.00936023, 19.25502112 ] ]
mp-680183
[ [ 5.036840859071265, 7.35425046739521, -1.5817723741714935 ], [ -1.1895976690712646, 9.220466742604787, 14.260547514171492 ], [ 7.549708162948675, 4.739444173796214, 8.210651055481604 ], [ -3.7024649729486736, 11.835273036203784, 4.468124084518394 ], [ 2.654948155136705, 10.717055541285458, 6.231762731293906 ], [ 1.9726573516511907, 11.860989483123097, -2.54998704507464 ], [ 1.1922950348632948, 5.857661668714542, 6.447012408706092 ], [ 5.7018595188969865, 6.026577889333053, 3.8566079241236193 ], [ 1.8745858383488092, 4.713727726876901, 15.228762185074638 ], [ 0.5101418363936426, 13.65586771180716, 3.058045883152076 ], [ 3.337101353606357, 2.91884949819284, 9.620729256847923 ], [ -3.872235867235702, 13.074126209725563, 13.077843785470359 ], [ 7.719479057235701, 3.500591000274435, -0.39906864547035864 ], [ 4.033936112906808, 1.6511537131088754, 4.926866293697969 ], [ 2.82399365185439, 1.8843204260913744, -0.1428002783090215 ], [ -2.7507056048047946, 12.412142338345179, -1.4616934600950993 ], [ 1.023249538145609, 14.690396783908625, 12.82157541830902 ], [ 6.597948794804795, 4.1625748716548205, 14.140468600095097 ], [ -1.8546163288969868, 10.548139320666944, 8.82216721587638 ], [ -0.18669292290680947, 14.923563496891123, 7.751908846302031 ], [ 2.9940559825029993, 8.786852371521821, 11.342740581184101 ], [ 4.393263266765514, 4.600620197095547, 6.747160438550088 ], [ 4.742331871473569, 3.905801717190756, -2.1949540299832138 ], [ 0.7656019580189121, 0.10020177695545039, 13.969798409877795 ], [ -0.8950886814735688, 12.668915492809242, 14.873729169983212 ], [ -0.5460200767655142, 11.974097012904453, 5.931614701449912 ], [ 3.0816412319810875, 16.474515433044548, -1.291023269877795 ], [ 0.8531872074970016, 7.787864838478177, 1.3360345588158982 ], [ 2.388862391387722, 9.46063337241482, 1.289886849209486 ], [ 1.881926372625329, 5.780315625679635, 1.6048230896635318 ], [ 4.183096369544473, 14.98746292072285, 0.03380783359984838 ], [ 4.12896792405097, 8.795457273956703, 13.309442428141633 ], [ 2.934325795378054, 0.7134294443330175, 14.239699157090811 ], [ 9.02063032710926, 1.944654733031877, 3.939659611340351 ], [ 9.40878834648669, 0.05070143137643399, 13.638946488870134 ], [ 1.9653168173746711, 10.794401584320362, 11.073952050336466 ], [ -0.3358531795444731, 1.5872542892771504, 12.64496730640015 ], [ 1.4583807986122777, 7.114083837585177, 11.388888290790513 ], [ 4.409772410877245, 8.405558925844192, 9.611530464330574 ], [ -5.561545156486689, 16.524015778623568, -0.9601713488701363 ], [ -0.5625292208772448, 8.169158284155808, 3.0672446756694236 ], [ 0.9129173946219468, 15.861287765666981, -1.5609240170908139 ], [ -5.17338713710926, 14.630062476968122, 8.739115528659648 ], [ -0.28172473405097054, 7.779259936043296, -0.6306672881416348 ], [ -2.2400710833101303, 12.082851723933391, -3.265894221585682 ], [ -2.4160768022403096, 12.066653284759834, 5.839976946707612 ], [ -0.568606604168783, 13.812610188976949, 6.2547536606083245 ], [ 6.263319992240309, 4.508063925240166, 6.838798193292387 ], [ 5.9110048491497, 3.985227431809011, -0.741834030715626 ], [ 4.253319749610485, 4.219886903506194, 8.567835531493122 ], [ -0.3683251621458395, 10.909066595261656, 14.531462524894117 ], [ 6.08731427331013, 4.491865486066608, 15.944669361585682 ], [ 4.21556835214584, 5.665650614738342, -1.8526873848941188 ], [ -0.40607655961048533, 12.354830306493806, 4.110939608506875 ], [ 4.415849794168785, 2.7621070210230476, 6.4240214793916754 ], [ 3.379252816961128, 3.4866613449666493, -1.0019482531234591 ], [ -0.6834893802500093, 11.612477055444089, 7.750673048488944 ], [ 0.467990373038872, 13.08805586503335, 13.680723393123458 ], [ 0.3300262478677947, 12.723867712491113, -2.959028460843705 ], [ 3.5172169421322055, 3.850849497508884, 15.637803600843704 ], [ 4.530732570250009, 4.96224015455591, 4.928102091511054 ], [ -2.0637616591497006, 12.589489778190986, 13.420609170715624 ], [ 2.54921612354282, 4.531269302294406, 6.536032059592426 ], [ 1.29802706645718, 12.043447907705591, 6.142743080407572 ], [ 2.918608758898014, 13.462651470084547, -2.8676475245760233 ], [ 3.5895832870180087, 11.124004005135406, -1.9530504682301815 ], [ 0.5199715379558293, 8.480626804779352, 14.505038676710926 ], [ -1.971445078903391, 5.631369937709582, 16.66504228083357 ], [ 2.486307044986617, 1.734820593901141, 10.809786325355624 ], [ 7.774643652348685, 2.044038408388135, -1.5823990584331402 ], [ -0.2345443677591526, 3.0649725630103415, 2.4533523823163463 ], [ 1.1675383924269782, 10.204944735926059, -2.1872025333808227 ], [ 2.160889734670632, 4.172970134820918, 13.449782294433462 ], [ 5.419143231405346, 7.611060252401178, -3.412291297040532 ], [ -1.4136596693843821, 11.278515347471116, -0.7815553791038788 ], [ 7.116289614750832, 4.795431149467507, 3.949967735789277 ], [ -3.387129889332397, 12.612425585193394, 0.2898357423463494 ], [ 4.611645213889226, 11.644747108084042, 0.8776592250432922 ], [ 5.315717045461278, 2.420994859752256, 3.7906570383116036 ], [ -2.9444925545463354, 9.827879790549018, 14.007524421927325 ], [ 5.027713715438397, 5.109347353901375, 2.3649915495875744 ], [ 5.343214462210387, 0.46695230138715155, 5.558236665066794 ], [ -3.927400462348684, 14.530678801611863, 14.261174198433139 ], [ -3.0862380149084756, 13.24192850368374, 3.3759164193818476 ], [ 6.427359527875174, 6.994876712958697, 5.280220844605968 ], [ 4.921742381988949, 13.101333745119302, 3.0080068064779164 ], [ 1.108255001489285, 15.859088636334244, 6.754430548065727 ], [ 1.3609361450133821, 14.839896616098859, 1.8689888146443743 ], [ 7.977633658324892, 3.0181878794673715, 14.697049380902422 ], [ 0.152401988286332, 16.14652745364494, 9.141589133584509 ], [ 2.1545167322248284, 2.292183265013422, 8.30250348706823 ], [ 6.573359562950344, 5.988708400370317, 9.219913225800708 ], [ 6.759930814988967, 7.0439352711689205, 2.684540257565302 ], [ 5.260902859384382, 5.296201862528884, 13.460330519103877 ], [ -0.6972064958730672, 15.027794643866615, 3.4718375568298763 ], [ 2.429371754573068, 11.287128689881818, -4.27725732554801 ], [ 5.086703678050932, 2.200092316687757, 16.709644910083583 ], [ -0.55993115350664, 13.115868716696196, 1.6182991834699947 ], [ 5.191203179777319, 10.453513247649662, 3.0848477310106652 ], [ -1.4959712722103875, 16.107764908612847, 7.1205384749332055 ], [ 0.9802311975864503, 13.747174257340252, 11.193650367221958 ], [ 1.7376964350018111, 16.14219991428523, 11.859444683013976 ], [ -0.25123304960222076, 7.048507522272834, 6.363223595146088 ], [ 0.25765990298199104, 5.450713204864593, 14.63182560823018 ], [ 1.7984100233758222, 12.37674055345173, 2.5617579884269914 ], [ -1.343959989777318, 6.121203962350337, 9.593927408989332 ], [ -0.6846061098464151, 15.376672233809888, 12.483323171769582 ], [ -3.3033398216482897, 14.210107195436075, 11.688041484023952 ], [ 6.933481204908475, 3.3327887063162587, 9.302858720618152 ], [ 4.402750443822801, 6.314846078796777, 7.185025613063525 ], [ 4.726437463990882, 7.242891823171203, 0.26538929403067113 ], [ 1.4178714354269313, 5.28758852011818, 16.95603246554801 ], [ -1.654883361106401, 13.91168940999777, -1.169052000958836 ], [ 0.9286344311019852, 3.1120657399154505, 15.54642266457602 ], [ 2.6797047975730224, 6.36977247407394, 14.86597767338082 ], [ 3.767859833474057, 11.916295991843468, 5.304738772310874 ], [ 4.544449685873067, 1.5469225661333843, 9.206937583170124 ], [ 7.234373079332398, 3.962291624806606, 12.38893939765365 ], [ 4.367558539376767, 7.3285320670933745, 3.6299719448236467 ], [ -0.8791942739908826, 9.331825386828797, 12.413385845969328 ], [ 2.20005103651534, 7.096256565188291, 5.462141660324968 ], [ 2.0488331666241777, 4.197976656548269, 10.117017151573005 ], [ -2.912687624988966, 9.530781938831076, 9.994234882434696 ], [ 1.177600157099392, 13.845176863445328, 8.458531755861753 ], [ -1.1804705254383976, 11.465369856098626, 10.313783590412424 ], [ 3.2666396124846973, 11.46439681366486, 7.842841432025901 ], [ 0.07938335652594349, 4.65842121815653, 7.374036367689124 ], [ -0.5203153493767679, 9.246185142906624, 9.048803195176353 ], [ -1.4684738554612775, 14.153722350247742, 8.888118101688395 ], [ 4.098476239602222, 9.526209687727164, 6.315551544853912 ], [ 4.40717434350664, 3.4588484933038024, 11.060475956530004 ], [ 1.686353455329368, 12.401747075179081, -0.7710071544334625 ], [ -2.5801163378751744, 9.5798404970413, 7.398554295394032 ], [ 1.647192153484659, 9.478460644811708, 7.21663347967503 ], [ 2.692211559602083, 0.8330731354523883, 17.556446149618125 ], [ -1.239460488050931, 14.374624893312241, -4.030869770083582 ], [ 5.071205251792134, 11.993532217165983, 12.06679625784083 ], [ 4.531849299846415, 1.1980449761901109, 0.19545196823041622 ], [ -1.8326322692813395, 7.485403782894509, 13.96725912275057 ], [ 2.738988188510716, 0.7156285736657544, 5.924344591934271 ], [ -1.0744991919889495, 3.4733834648806954, 9.670768333522084 ], [ 5.67987545928134, 9.08931342710549, -1.2884839827505705 ], [ 3.694841201713668, 0.42818975635505724, 3.5371860064154914 ], [ -0.5555072538228009, 10.259871131203221, 5.493749526936473 ], [ 2.86701199241355, 2.8275429526597464, 1.4851247727780403 ], [ -0.7644020238892252, 4.929970101915956, 11.801115914956707 ], [ 7.15058301164829, 2.3646100145639233, 0.9907336559760469 ], [ 1.6927264577751713, 14.282533944986577, 4.3762716529317665 ], [ -1.223962061792134, 4.581184992834015, 0.6119788821591674 ], [ 6.791735744546335, 6.74683741945098, -1.3287492819273279 ], [ 5.502126551106401, 2.66302780000223, 13.847827140958834 ], [ 1.1550316303979178, 15.74164407454761, -4.877671009618124 ], [ 2.797302856491492, 14.121212007573266, 13.08127604495601 ], [ -3.269046424750831, 11.779286060532492, 8.728807404210722 ], [ 4.081787557759153, 13.509744646989658, 10.225422757683651 ], [ -2.7261163729503437, 10.58600880962968, 3.4588619141992902 ], [ 2.176665529092549, 9.910655711019523, 4.602646607646426 ], [ 1.0499403335085082, 2.4535052024267308, -0.4025009049560114 ], [ 0.5806035775153026, 5.110320396335138, 4.835933707974098 ], [ 2.6696430329006082, 2.72954034655467, 4.220243384138246 ], [ 7.808851511477051, 4.917651570551152, 0.8213246512818075 ], [ 1.6705776609074505, 6.664061498980477, 8.076128532353573 ], [ -3.9616083214770517, 11.657065639448845, 11.857450488718191 ], [ 3.327271652044171, 8.094090405220646, -1.8262635367109272 ], [ 5.818688268903392, 10.943347272290415, -3.986267140833573 ], [ -4.130390468324892, 13.556529330532625, -2.0182742409024237 ], [ 2.109546754998188, 0.43251729571476943, 0.819330456986023 ], [ -1.571900041405347, 8.963656957598822, 16.09106643704053 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]
[ "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "As", "As", "As", "As", "As", "As", "As", "As", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]
2013-10-05 03:05:56
[ 0.047619047619047616, 0.09523809523809523, 0.6190476190476191, 0.11904761904761904, 0.11904761904761904 ]
[]
-696.70077
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[]
0
-0.617385
pbe
true
522a0a0cab2143e62cc1117e5fab48e0_2_Te20As8Br16O20F104
[ "As", "C", "Co", "Na", "O" ]
22
A7BCDE
AsCCoNaO7
Na2 Co2 As2 C2 O14
5
[ 1, 1, 1 ]
3
[ [ 6.21947238, 0, 0 ], [ 0, 5.24922357, -0.03230599 ], [ 0, 0.43824573, 9.56580788 ] ]
agm003228108
[ [ 3.350556710537276, 4.422944350251334, 7.465288266308947 ], [ 0.2408205205372758, 1.2645249497486661, 2.0682136236910535 ], [ 1.5224542573813253, 1.412223369359641, 6.323301602507088 ], [ 4.632190447381325, 4.275245930640359, 3.2102002874929125 ], [ 4.6688038593351475, 1.7541072365055737, 5.332920008802291 ], [ 1.5590676693351475, 3.933362063494426, 4.200581881197708 ], [ 1.5135814336945699, 1.9501205042767396, 8.622919040110277 ], [ 4.62331762369457, 3.7373487957232605, 0.9105828498897222 ], [ 4.560174865719686, 3.8690536490375216, 9.28814187456903 ], [ 1.5491211781314325, 0.7283568994638894, 8.123949389786848 ], [ 1.549823480952582, 2.8209726461079074, 7.612650354370659 ], [ 5.916365709418739, 1.3869523254242353, 6.4870734961975325 ], [ 3.3959893343259377, 1.3865441471349818, 6.460235586203487 ], [ 1.6049495256138167, 4.838809487031581, 5.646490628734004 ], [ 4.588643381034108, 3.447078128309438, 4.975875515729236 ], [ 1.4789071910341078, 2.240391171690562, 4.557626374270765 ], [ 4.714685715613816, 0.8486598129684197, 3.8870112612659953 ], [ 0.2862531443259378, 4.300925152865018, 3.073266303796513 ], [ 2.806629519418738, 4.300516974575765, 3.0464283938024677 ], [ 4.659559670952582, 2.8664966538920926, 1.9208515356293403 ], [ 4.658857368131432, 4.95911240053611, 1.4095525002131521 ], [ 1.4504386757196863, 1.8184156509624787, 0.24536001543096916 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}]
[ "Na", "Na", "Co", "Co", "As", "As", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.09090909090909091, 0.09090909090909091, 0.09090909090909091, 0.09090909090909091, 0.6363636363636364 ]
[ [ 0.889107, 0, 0 ], [ 0, 0.6724546, 0.02302613 ], [ 0, 0.02302614, 0.7141437 ] ]
-136.067887
[ 0, 0, 1.22, 1.22, 0.001, 0.001, 0.006, 0.006, -0.061, -0.086, -0.075, 0.025, 0.004, 0.021, -0.009, -0.009, 0.021, 0.004, 0.025, -0.075, -0.086, -0.061 ]
[ [ 0.00022205, -0.00089853, 0.00189646 ], [ 0.00022205, 0.00089853, -0.00189646 ], [ 0.00213883, -0.00020403, 0.0003612 ], [ 0.00213883, 0.00020403, -0.0003612 ], [ 0.00123201, -0.00307513, -0.00072723 ], [ 0.00123201, 0.00307513, 0.00072723 ], [ -0.00178469, -0.0006704, 0.0029695 ], [ -0.00178469, 0.0006704, -0.0029695 ], [ -0.00270534, -0.00221461, 0.002742 ], [ 0.00011919, 0.00316854, -0.00141405 ], [ 0.00071952, 0.00043737, 0.00149009 ], [ 0.00207079, -0.00035937, -0.000883 ], [ -0.00219537, 0.00069566, -0.00102201 ], [ 0.00013639, -0.00075767, 0.00249378 ], [ 0.00004661, -0.00005756, 0.00011832 ], [ 0.00004661, 0.00005756, -0.00011832 ], [ 0.00013639, 0.00075767, -0.00249378 ], [ -0.00219537, -0.00069566, 0.00102201 ], [ 0.00207079, 0.00035937, 0.000883 ], [ 0.00071952, -0.00043737, -0.00149009 ], [ 0.00011919, -0.00316854, 0.00141405 ], [ -0.00270534, 0.00221461, -0.002742 ] ]
2.103335
-0.192164
pbe
true
185f51c272745efeaa90c27680a6d082_4_Na2Co2As2C2O14
[ "As", "C", "Co", "Na", "O" ]
52
A7B3CDE
AsCCoNa3O7
As4 C4 Co4 Na12 O28
5
[ 1, 1, 1 ]
3
[ [ 0.04721409, 6.87056966, 5.28183135 ], [ 0.03785394, -6.86850086, 5.28062701 ], [ 9.13123412, 0.00608551, 0.09637924 ] ]
mp-1667345
[ [ 0.7592112114402402, 1.7127571434954945, 4.061179255360703 ], [ 0.7482005811030754, -5.1439549332836885, 4.066607326181273 ], [ 8.446983052629477, -1.717997172630473, 6.611338168587722 ], [ 8.444874854010127, 5.164074103982476, 6.605398366115049 ], [ 2.3730391804750317, 0.031095012955582, 1.3595591045104003 ], [ 2.4106970797290845, 0.02471760053239696, 6.620656952648108 ], [ 2.4044885958267876, -3.45048749332598, 6.625024509544693 ], [ 2.4114270716780664, 3.412837838340222, 6.625276401721146 ], [ 6.805412018158351, 3.468654986486183, 4.041799413099097 ], [ 6.801297238507177, -3.3986178889960783, 4.022496333660934 ], [ 6.846401644967325, -0.02074712487334949, 9.320779650186122 ], [ 6.804031294814698, -0.021534511006891913, 4.022677326104846 ], [ 3.1937506676322567, -1.7424339505249, 4.171519113805033 ], [ 6.019227371408908, 1.699028616297915, 6.476769020729977 ], [ 3.153757522313685, 5.15471563312652, 4.1723713348615545 ], [ 6.007425683534113, -5.125490611547888, 6.474262241125891 ], [ 3.8403392254234516, 1.7265761923416123, 3.7625692917952485 ], [ 3.8782803878006114, 1.714794396334167, 9.037540033591812 ], [ 5.382853121129113, -1.7097739649009287, 6.900728737142847 ], [ 5.339709287292197, -1.7139177736961182, 1.604763982420146 ], [ 0.6112522464942434, -1.7154977283193955, 9.105025124607488 ], [ 0.5755009547954499, -1.7177396042402249, 3.81699165103511 ], [ 8.60395718809004, 1.725266386362385, 1.5756946583064557 ], [ 8.648935042595998, 1.7222981173325196, 6.854176214483333 ], [ 0.7663211686658208, 1.7225212698065173, 1.5767437094666745 ], [ 0.8101737942524206, 1.719520095010865, 6.865636431830415 ], [ 8.457635356522736, -1.709894926523858, 9.050181645771163 ], [ 8.420089277683767, -1.7113430532908032, 3.7617846158507358 ], [ 1.108838416128897, 5.150630186641045, 5.014335967971434 ], [ 1.109255691736782, -1.7432593166339196, 5.007311878790317 ], [ 8.068200163797922, -5.1408152037401225, 5.682808665307429 ], [ 8.083106777232093, 1.7036429820233974, 5.678112300912661 ], [ 1.408723160667292, -1.7120407259566373, 8.072443341973887 ], [ 1.3685296434781375, -1.6909443835604268, 2.7808635965074915 ], [ 7.856199111400689, 1.7186477717653363, 2.6412599523144173 ], [ 7.892205237010129, 1.7395039570723945, 7.914739928379153 ], [ 4.088117513283046, 1.7207622018940851, 2.044026115157415 ], [ 4.12837022175474, 1.7284752091380833, 7.321565466492802 ], [ 5.130430226354823, -1.7128532157054992, 8.612321093132953 ], [ 5.086568130033373, -1.7071987342578747, 3.3217561140434655 ], [ 3.851775862796007, -1.7128341298554157, 6.12946443813911 ], [ 3.85278648575102, 5.1566559689134746, 6.123243814167616 ], [ 5.379364507913687, 1.7263781638652866, 4.513459793294131 ], [ 5.3684925593483275, -5.144440779789598, 4.508265586606142 ], [ 2.8528999668463437, 0.37484728246886584, 4.1856457537846605 ], [ 2.882716592482718, 0.36104602757378274, 9.443760828782487 ], [ 2.842365400942007, 3.081979509042909, 4.164105477332504 ], [ 2.829261777790023, -3.8083668747968664, 4.173337104863418 ], [ 6.378375993686909, -3.0587623154243, 6.471274962521563 ], [ 6.376958860243932, 3.804025700558666, 6.467234431804018 ], [ 6.386646593652781, -0.36394035500812055, 6.480805681387017 ], [ 6.3283950728150815, -0.3585533838776554, 1.1880851162278954 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Co", "Co", "Co", "Co", "As", "As", "As", "As", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2020-06-05 09:21:22
[ 0.07692307692307693, 0.07692307692307693, 0.07692307692307693, 0.23076923076923078, 0.5384615384615384 ]
[ [ 0.022737, 0.10048457, 0.25194982 ], [ 0.09876149, 1.95094759, 0.0929096 ], [ 0.24816154, 0.09153007, 0.4754905 ] ]
-313.17673
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.735, -2.733, 2.729, 2.733, -0.001, 0, -0.002, -0.001, -0.002, 0.001, -0.001, 0.001, 0.005, -0.005, 0.004, -0.005, 0.033, -0.029, 0.03, -0.03, 0.03, -0.023, 0.019, -0.02, 0.024, -0.021, 0.018, -0.023, -0.028, 0.029, -0.028, 0.027, -0.018, 0.022, 0.028, -0.025, 0.022, -0.021, -0.019, 0.017 ]
[ [ 0.00509246, -0.00192318, -0.00069115 ], [ 0.00271066, 0.00091383, 0.00186324 ], [ 0.0032288, -0.00021012, -0.01389773 ], [ -0.00502903, 0.00212042, 0.01301785 ], [ 0.01575746, 0.00116093, 0.00906166 ], [ 0.00430258, 0.00804347, -0.00607208 ], [ 0.00437937, -0.00676999, 0.00209051 ], [ 0.00948033, -0.00184563, 0.0037382 ], [ -0.004396, 0.00192105, 0.00601822 ], [ -0.00073658, 0.00035976, -0.00562569 ], [ -0.00771596, -0.00051036, 0.00692052 ], [ -0.00335297, -0.00287176, -0.00653489 ], [ 0.01186782, -0.00548957, -0.00361631 ], [ 0.00594855, 0.0012513, 0.00397418 ], [ -0.0098844, 0.00003232, -0.03070369 ], [ 0.0085144, 0.00759737, 0.0106215 ], [ -0.02038787, 0.00235784, 0.01150669 ], [ -0.0197935, -0.00528373, 0.00648651 ], [ 0.00073997, 0.00219709, 0.00351223 ], [ -0.00377443, 0.0030134, -0.01370917 ], [ 0.00421641, 0.00113427, -0.02008119 ], [ -0.01845873, -0.00148559, -0.02509296 ], [ 0.0201335, 0.00131395, 0.00972925 ], [ 0.01066062, -0.00223249, 0.02400092 ], [ -0.01353749, 0.00001849, -0.01458461 ], [ -0.00904386, 0.00209571, -0.00901041 ], [ -0.01548115, -0.00223942, 0.00556483 ], [ 0.02314035, -0.00192784, 0.02702068 ], [ 0.01660655, 0.00290681, -0.01159446 ], [ 0.02348932, -0.0066379, 0.00269834 ], [ -0.00756017, 0.01033661, -0.00216617 ], [ -0.00522069, -0.0056463, 0.00147238 ], [ -0.00928993, 0.00065553, -0.01795986 ], [ -0.00946424, 0.0020617, -0.00737155 ], [ -0.00251233, -0.00538974, 0.00135909 ], [ 0.00586471, -0.00604585, -0.00613993 ], [ 0.01001139, -0.0152185, -0.00330862 ], [ 0.01014308, 0.00842812, -0.00562017 ], [ -0.0275585, 0.00248579, 0.00581012 ], [ 0.00015823, 0.00785733, 0.00930296 ], [ -0.01231356, 0.0021301, 0.00377523 ], [ -0.00234807, -0.00394122, 0.00192365 ], [ 0.00933175, 0.00263082, 0.00443529 ], [ 0.00790537, 0.00009232, 0.00915247 ], [ 0.00247452, 0.0003821, 0.00902757 ], [ -0.00555462, 0.01866787, -0.01795894 ], [ -0.005748, -0.02037663, -0.01827451 ], [ 0.00364004, -0.00179542, 0.0020865 ], [ -0.00185817, 0.00957074, 0.01912719 ], [ 0.00506167, 0.00432029, 0.00944379 ], [ -0.00355681, -0.00365295, 0.01349737 ], [ -0.00028285, -0.00656315, 0.00177514 ] ]
0.002
1.169169
pbe
true
e80a6ad3d02c822041e734356bdb2cd5_1_Na12Co4As4C4O28
[ "Au", "Si", "Tb", "Y", "Zn" ]
11
A4B2C2D2E
Au2Si4Tb2YZn2
Au2 Si4 Tb2 Y1 Zn2
5
[ 1, 1, 1 ]
3
[ [ -2.063947133, 2.084662831, 12.297309479 ], [ 2.063947133, -2.084662831, 12.297309479 ], [ 2.063947133, 2.084662831, -12.297309479 ] ]
oqmd-6139516
[ [ 2.397809447734356e-18, 4.834093834892649e-19, 6.17072 ], [ 1.0747181453997615e-16, -6.722858102231892e-17, 18.4239 ], [ -3.69629101141875e-18, -3.510748198622318e-17, 11.13 ], [ 1.1001613602836092e-16, 8.408434402521661e-17, 13.464619999999998 ], [ 9.882560227510066e-17, 2.0846600000000004, 7.66311 ], [ 2.06395, 4.141784948323694e-16, 4.634199999999997 ], [ 9.882560227510066e-17, 2.08466, 3.5389399999999993 ], [ 2.06395, 1.9213388990733815e-16, 8.75837 ], [ 0, 0, 0 ], [ 9.882560227510066e-17, 2.08466, 9.99854 ], [ 2.06395, 1.9213388990733815e-16, 2.2987699999999984 ] ]
[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "Au", "Au", "Si", "Si", "Si", "Si", "Tb", "Tb", "Y", "Zn", "Zn" ]
2024-11-01 00:00:00
[ 0.18181818181818185, 0.3636363636363637, 0.18181818181818185, 0.09090909090909093, 0.18181818181818185 ]
[ [ 7.54155797, 0, 0 ], [ 0, 7.45460608, 0 ], [ 0, 0, 7.53042776 ] ]
-53.0938
[ 0, 0, 0, 0, 0, 0, 0, 0, 0.002, 0, 0 ]
[ [ 0, 0, 0.037539 ], [ 0, 0, -0.037539 ], [ 0, 0, 0.004075 ], [ 0, 0, -0.004075 ], [ 0, 0, 0.039809 ], [ 0, 0, -0.039809 ], [ 0, 0, 0.008899 ], [ 0, 0, -0.008899 ], [ 0, 0, 0 ], [ 0, 0, -0.005438 ], [ 0, 0, 0.005438 ] ]
0.004332
null
pbe
true
0f1b32d796a224898fcc66697005d7fd_71_Tb2Y1Zn2Si4Au2
[ "As", "C", "Cr", "Na", "O" ]
58
A16B6C4D2E
AsC4Cr2Na6O16
As2 C8 Cr4 Na12 O32
5
[ 1, 1, 1 ]
3
[ [ 9.98206975, 0, 0 ], [ 4.99103488, -8.64472615, 0 ], [ 4.99103488, -2.88157538, -8.15032594 ] ]
mp-770747
[ [ 2.495517438338081, -0.965996970204332, -0.6830630053990764 ], [ 5.402215696967816, -6.0005461269787945, -0.6830630053990764 ], [ 5.402215696967816, -2.6441800205212065, -5.429681449600924 ], [ 7.486552315838082, -3.847572352704332, -2.7206444903990765 ], [ 9.570888935532185, -6.0005461269787945, -0.6830630053990764 ], [ 9.570888935532185, -2.6441800205212065, -5.429681449600924 ], [ 10.393250574467816, -5.525755403021207, -7.467262934600924 ], [ 10.393250574467816, -8.882121509478795, -2.7206444903990765 ], [ 12.47758719416192, -7.678729177295669, -5.429681449600924 ], [ 14.561923813032186, -5.525755403021207, -7.467262934600924 ], [ 14.561923813032186, -8.882121509478795, -2.7206444903990765 ], [ 17.46862207166192, -10.56030455979567, -7.467262934600924 ], [ 2.49551744, -1.44078769, -4.07516297 ], [ 2.49551744, -4.322363075, 0 ], [ 4.99103488, -5.763150765000001, -4.07516297 ], [ 9.982069755000001, -5.763150765000001, -4.07516297 ], [ 7.486552313750001, -1.4407876912500002, -1.0187907425 ], [ 12.477587196250001, -10.085513838750002, -7.1315351975 ], [ 4.287184466137529, -3.287949320291032, -2.3249312509156064 ], [ 7.486547376728032, -7.203935604387812, -2.8996227139241384 ], [ 7.486547376728032, -5.135102390155738, -5.825394689084394 ], [ 9.278209463183353, -8.23835220970897, -5.825394689084394 ], [ 10.685930046816647, -3.287949320291032, -2.3249312509156064 ], [ 12.477592133271969, -4.322365925612189, -5.250703226075862 ], [ 12.477592133271969, -6.391199139844263, -2.3249312509156064 ], [ 15.67695504386247, -8.23835220970897, -5.825394689084394 ], [ 3.7335408455358183, -3.105562773190791, -1.1623512356332353 ], [ 4.168314086401917, -2.382079301377439, -3.2504839762304534 ], [ 5.012255760634136, -4.345862090686034, -2.540502237323264 ], [ 6.207832412854968, -6.9677020661839055, -2.878166328861013 ], [ 6.078579977317485, -0.6278944690056429, -0.4439884350586842 ], [ 6.642605652849959, -4.785112151704141, -4.899841963769546 ], [ 7.0517740870871854, -5.523378564578038, -6.987974704366765 ], [ 7.486547323420371, -1.4407848089693693, -2.7431895144980074 ], [ 7.486547323420371, -3.066565491717815, -0.4439884350586842 ], [ 7.921320567948276, -8.429451950871155, -2.878166328861013 ], [ 8.330488999623478, -6.2146527096874395, -2.878166328861013 ], [ 8.894514666702266, -0.6278944690056429, -0.4439884350586842 ], [ 8.724565743922872, -9.39523868049768, -5.609823702676736 ], [ 8.765262240489578, -5.03612860357926, -5.609823702676736 ], [ 9.159338983917863, -7.667689400312743, -6.987974704366765 ], [ 9.960858853540836, -3.8438291860646876, -3.2504839762304534 ], [ 10.003280656459165, -7.682472343935312, -4.899841963769546 ], [ 10.804800526082138, -3.858612129687257, -1.1623512356332353 ], [ 11.198877269510422, -6.49017292642074, -2.540502237323264 ], [ 11.23957376607713, -2.13106284950232, -2.540502237323264 ], [ 11.069624843297735, -10.898407060994359, -7.706337504941316 ], [ 11.633650510376523, -5.311648820312561, -5.272159611138987 ], [ 12.042818942051726, -3.0968495791288464, -5.272159611138987 ], [ 12.47759218657963, -10.085516721030631, -5.407136425501993 ], [ 12.47759218657963, -8.459736038282186, -7.706337504941316 ], [ 12.912365422912817, -6.002922965421963, -1.1623512356332353 ], [ 13.321533857150042, -6.741189378295859, -3.2504839762304534 ], [ 13.885559532682516, -10.898407060994359, -7.706337504941316 ], [ 13.756307097145035, -4.558599463816095, -5.272159611138987 ], [ 14.951883749365866, -7.180439439313965, -5.609823702676736 ], [ 15.795825423598084, -9.144222228622562, -4.899841963769546 ], [ 16.230598664464182, -8.42073875680921, -6.987974704366765 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Cr", "Cr", "Cr", "Cr", "As", "As", "C", "C", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2014-02-17 21:34:07
[ 0.034482758620689655, 0.13793103448275862, 0.06896551724137931, 0.20689655172413793, 0.5517241379310345 ]
[]
-381.51217
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.423, 3.427, 3.383, 3.351, 0, 0, 0.029, 0.025, 0.025, 0.027, 0.027, 0.025, 0.025, 0.029, -0.012, -0.013, -0.013, -0.016, 0, -0.016, -0.017, 0, 0, -0.016, -0.016, 0, -0.014, -0.017, -0.014, -0.015, -0.015, -0.014, -0.017, -0.014, 0, -0.016, -0.016, 0, 0, -0.017, -0.016, 0, -0.016, -0.013, -0.013, -0.012 ]
[]
13.438
2.961621
pbe
true
f6c5b891bc9e847f4e8f3fd94ea77cff_203_Na12Cr4As2C8O32
[ "Cl", "Ho", "Os" ]
4
A2BC
ClHo2Os
Ho2 Os1 Cl1
3
[ 1, 1, 1 ]
3
[ [ 3.33621256, 0, 0 ], [ 0, 3.33621256, 0 ], [ 0, 0, 7.97655052 ] ]
agm001154860
[ [ 1.66810628, 1.66810628, 0 ], [ 0, 0, 6.29502985797984 ], [ 0, 0, 1.68152066202016 ], [ 1.66810628, 1.66810628, 3.98827526 ] ]
[{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}]
[ "Os", "Ho", "Ho", "Cl" ]
2023-11-16 06:57:59
[ 0.25, 0.5, 0.25 ]
[ [ 1.1666276, 0, 0 ], [ 0, 1.1666276, 0 ], [ 0, 0, 1.2382755 ] ]
-25.572499
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, -0.0033793 ], [ 0, 0, 0.0033793 ], [ 0, 0, 0 ] ]
0.000008
1.389675
pbe
true
90902d37e3a48a5692a6700abee1614b_123_Ho2Os1Cl1
[ "As", "C", "Cu", "Na", "O" ]
58
A16B6C4D2E
AsC4Cu2Na6O16
As2 C8 Cu4 Na12 O32
5
[ 1, 1, 1 ]
3
[ [ 4.9273955, -8.5344994, 0 ], [ 4.9273955, 8.5344994, 0 ], [ 0, -5.6896666, 8.04640363 ] ]
mp-770478
[ [ 2.46369775, -0.9888105077320158, 5.335608226078134 ], [ 2.46369775, -6.678476857732016, 7.347209133578134 ], [ 4.551881448286481, 0.21680302768635187, 2.7107954039218667 ], [ 4.551881448286481, 5.906469377686352, 0.6991944964218665 ], [ 4.551881448286481, 2.6280297723136483, 5.335608226078134 ], [ 4.551881448286481, -3.0616365776863517, 7.347209133578134 ], [ 5.302909551713521, -11.596135977686352, 7.347209133578134 ], [ 5.302909551713521, -8.317696372313648, 2.7107954039218667 ], [ 5.302909551713521, -2.6280300223136486, 0.6991944964218665 ], [ 5.302909551713521, -5.906469627686352, 5.335608226078134 ], [ 7.391093250000001, -4.700856092267983, 2.7107954039218667 ], [ 7.391093250000001, 0.9888102577320159, 0.6991944964218665 ], [ 0, -2.8448333, 4.023201815 ], [ 2.46369775, -7.112083, 4.023201815 ], [ 2.46369775, -4.2672497, 0 ], [ 4.9273955, -2.8448333, 4.023201815 ], [ 2.46369775, 1.422416525, 1.00580045375 ], [ 7.39109325, -7.112083124999999, 7.04060317625 ], [ 2.46369775, -4.267244170288204, 5.234615239268842 ], [ 2.46369775, -2.1768329527718624, 2.278327359621164 ], [ 4.274046853116085, -5.31244959534394, 2.278327359621164 ], [ 4.274046853116086, -8.91171640465606, 5.768076270378836 ], [ 5.580744146883915, -0.3772170046560606, 5.768076270378836 ], [ 5.580744146883916, 3.22204980465606, 2.278327359621164 ], [ 7.391093250000001, -3.5128336472281387, 5.768076270378836 ], [ 7.391093250000001, -1.4224224297117964, 2.811788390731158 ], [ 1.186072927339405, -4.062776142353398, 5.257036542983837 ], [ 1.064865305105645, 0.6147945092238158, 0.4347314976418215 ], [ 1.6478108323460101, -1.820953470170322, 3.217642794097563 ], [ 2.001959844993395, -2.558590422917274, 1.1312900726985362 ], [ 2.46369775, 1.4224107074647843, 2.719015448942202 ], [ 2.46369775, 3.03764338783553, 0.4347314976418215 ], [ 2.925435655006605, -5.47593374441433, 5.257036542983837 ], [ 3.27958466765399, -3.2630226268833837, 5.257036542983837 ], [ 3.8625301948943553, 0.6147945092238163, 0.4347314976418215 ], [ 3.712566193974685, -8.702718453270155, 6.915113557301464 ], [ 3.712566193974685, -6.463552669964393, 2.4636279083523975 ], [ 3.741322572660595, -2.08753794409089, 2.4636279083523975 ], [ 4.17430409898129, -4.721694031259831, 1.1312900726985362 ], [ 4.17430409898129, -8.027197803956174, 4.828760835902437 ], [ 4.86459998336472, 4.283857847566552, 2.4636279083523975 ], [ 4.86459998336472, -0.9058560060171066, 4.828760835902437 ], [ 4.99019101663528, -4.783810593982893, 3.217642794097563 ], [ 4.990191016635281, -9.973524447566552, 5.582775721647603 ], [ 5.6804869010187105, 2.337531203956175, 3.217642794097563 ], [ 5.6804869010187105, -0.9679725687401685, 6.915113557301464 ], [ 6.113468427339405, -3.60212865590911, 5.582775721647603 ], [ 6.1422248060253155, 3.013051853270154, 1.1312900726985362 ], [ 6.1422248060253155, 0.7738860699643932, 5.582775721647603 ], [ 5.992260805105645, -6.3044611092238165, 7.611672132358179 ], [ 6.57520633234601, -2.4266439731166165, 2.7893670870161635 ], [ 6.929355344993395, -0.21373285558567026, 2.7893670870161635 ], [ 7.39109325, -8.72730998783553, 7.611672132358179 ], [ 7.39109325, -7.1120773074647845, 5.327388181057799 ], [ 7.852831155006605, -3.131076177082726, 6.915113557301464 ], [ 8.20698016765399, -3.868713129829678, 4.828760835902437 ], [ 8.789925694894356, -6.3044611092238165, 7.611672132358179 ], [ 8.668718072660596, -1.6268904576466021, 2.7893670870161635 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Cu", "Cu", "Cu", "Cu", "As", "As", "C", "C", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2014-02-17 19:08:08
[ 0.034482758620689655, 0.13793103448275862, 0.06896551724137931, 0.20689655172413793, 0.5517241379310345 ]
[]
-354.296984
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.616, 0.759, 0.76, 0.704, -0.005, -0.005, -0.005, -0.005, -0.005, -0.005, -0.005, -0.005, -0.005, -0.005, 0.098, 0.045, 0.096, 0.108, 0.042, 0.039, 0.109, 0.104, 0.043, 0.106, 0.106, 0.103, 0.107, 0.107, 0.097, 0.104, 0.104, 0.097, 0.107, 0.107, 0.103, 0.106, 0.106, 0.043, 0.104, 0.109, 0.039, 0.042, 0.108, 0.096, 0.045, 0.098 ]
[]
5.617
1.393079
pbe
true
f3f114b0810f77b35d5cbb81a5396c0b_203_Na12Cu4As2C8O32
[ "As", "C", "F", "H", "O" ]
64
A6B5C2D2E
AsC2F6H5O2
As4 C8 F24 H20 O8
5
[ 1, 1, 1 ]
3
[ [ 5.45181333, 0, -0.55176838 ], [ 0, 11.97950836, 0 ], [ 0.0852641, 0, 11.68758281 ] ]
mp-555110
[ [ 0.689592847442707, 3.4596942334665277, 6.598408539772222 ], [ 4.847484582557293, 8.519814126533474, 4.537405890227779 ], [ 0.646960797442707, 2.530059946533473, 0.7546171347722215 ], [ 4.890116632557293, 9.449448413466527, 10.381197295227778 ], [ 1.6506687216470262, 10.659432306228897, 2.468309865492435 ], [ 3.7825403208710426, 4.3637889273465635, 8.933447789158528 ], [ 3.886408708352974, 1.3200760537711036, 8.667504564507565 ], [ 2.1633452405064904, 1.0963098587539948, 10.196126539076767 ], [ 1.0486557605484164, 11.590530608878627, 6.961829162139901 ], [ 2.2716162207899924, 10.435294027682128, 6.301031164732466 ], [ 3.308093259210008, 4.445539847682126, 10.678574670267535 ], [ 3.4163642394935105, 7.086064038753994, 6.783479295923234 ], [ 3.37373218949351, 10.883198501246007, 0.9396878909232331 ], [ 1.797169159128957, 10.353543107346564, 8.046158045841473 ], [ 3.265461209210008, 1.544214332317874, 4.834783265267534 ], [ 1.693300771647026, 7.3098302337711045, 8.312101270492434 ], [ 4.488421669451584, 0.3889777511213736, 4.1739852678600995 ], [ 2.1207131905064904, 4.8934443212460055, 4.3523351340767675 ], [ 3.843776658352974, 4.669678126228896, 2.823713159507565 ], [ 1.0060237105484164, 6.378731931121374, 1.118037757139901 ], [ 2.2289841707899924, 7.533968512317874, 0.45723975973246633 ], [ 3.7399082708710427, 1.6259652526534367, 3.0896563841585283 ], [ 4.531053719451584, 5.600776428878627, 10.0177766728601 ], [ 1.754537109128957, 7.615719432653438, 2.202366640841472 ], [ 3.6371719872679003, 5.0076157444414875, 9.804865467164646 ], [ 3.5945399372679003, 0.9821384355585132, 3.961074062164645 ], [ 3.047143889955662, 0.6321333793945604, 8.525563350215522 ], [ 1.9425374927320997, 10.997369924441488, 7.174740367835355 ], [ 1.8999054427320998, 6.971892615558513, 1.3309489628353552 ], [ 2.4899335400443374, 11.347374980605439, 2.6102510797844767 ], [ 3.0045118399556623, 5.35762080060544, 2.6817719452155235 ], [ 2.5325655900443373, 6.621887559394561, 8.454042484784477 ], [ 3.4752341483700886, 6.482358511878049, 7.605398143697705 ], [ 3.4326020983700887, 11.486904028121952, 1.761606738697706 ], [ 2.4818749750957996, 0.0446629614284208, 3.694734538327577 ], [ 3.0125704049042006, 6.034417141428421, 1.5972884866724228 ], [ 3.055202454904201, 11.934845398571579, 7.441079891672423 ], [ 2.5245070250957995, 5.94509121857158, 9.538525943327578 ], [ 2.1044753316299114, 0.4926043318780488, 9.374207691302296 ], [ 2.0618432816299115, 5.497149848121952, 3.530416286302294 ], [ 0.9904773000393221, 1.8429100760201944, 5.946502998453348 ], [ 1.7801644452810126, 2.8632512835338315, 2.074191999274375 ], [ 2.0695583526138988, 1.9242051760626593, -0.22978049585006569 ], [ 3.4675190773861018, 10.05530318393734, 11.365594925850067 ], [ 4.747463730908426, 3.132602023557496, 1.160693371784325 ], [ 4.790095780908426, 2.8571521564425044, 7.0044847767843255 ], [ 0.7896136990915741, 8.846906336442505, 9.975121058215676 ], [ 5.107798244069009, 11.088063068587456, 9.769093854548215 ], [ 5.084036100130345, 3.8123456828222877, 4.674106322786398 ], [ 0.9478452500393221, 4.146844103979806, 0.10271159345334793 ], [ 3.7569129847189875, 9.11625707646617, 9.061622430725624 ], [ 3.714280934718987, 8.853005463533831, 3.217831025725625 ], [ 0.4530413298696546, 8.167162677177712, 6.461708107213603 ], [ 5.065166194069009, 6.881199471412545, 3.9253024495482145 ], [ 4.589232179960679, 7.832664256020195, 11.033102836546652 ], [ 0.42927918593099057, 0.8914452914125448, 1.366720575451786 ], [ 4.546600129960678, 10.136598283979806, 5.189311431546653 ], [ 5.126668150130345, 2.177408497177712, 10.517897727786398 ], [ 0.4719112359309906, 5.0983088885874555, 7.210511980451786 ], [ 2.1121904026138987, 4.065549003937341, 5.614010909149934 ], [ 0.746981649091574, 9.122356203557496, 4.131329653215675 ], [ 3.424887027386102, 7.91395935606266, 5.521803520850066 ], [ 1.8227964952810125, 3.1265028964661687, 7.917983404274376 ], [ 0.41040927986965464, 9.802099862822288, 0.6179167022136025 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "As", "As", "As", "As", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]
2014-03-06 16:45:38
[ 0.0625, 0.125, 0.375, 0.3125, 0.125 ]
[]
-327.69054
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[]
0
-3.753993
pbe
true
8094ca7cd00b4d7d851affd7b8486f62_14_As4H20C8O8F24
[ "As", "C", "F", "H", "S" ]
84
A6B3C3DE
AsCF6H3S3
As6 C6 F36 H18 S18
5
[ 1, 1, 1 ]
3
[ [ 8.21286406, 0.02186804, 0.00213899 ], [ -2.90499551, 11.46235935, 0.00517956 ], [ -2.42784201, -5.45525538, 13.97408253 ] ]
mp-759958
[ [ -1.452497755, 5.731179675, 0.00258978 ], [ -1.1369766987395014, 5.52273505485256, 9.652460761599306 ], [ 0, 0, 0 ], [ 0.3778250212970521, -0.1732892403163375, 9.050524723805701 ], [ 2.502201518702947, 6.202261250316338, 4.9308763561942985 ], [ 4.0170032387395, 0.5062369551474412, 4.328940318400694 ], [ 6.021905522281436, 4.686353110655917, 3.6405931762280463 ], [ -1.671424705518809, 8.62306237120243, 2.372638149482489 ], [ -1.74724688302014, 4.109272141398867, 12.635586125701659 ], [ -0.628197269902764, 7.397814477204471, 6.054645920375636 ], [ -0.6285864174914054, -1.39408695510807, 5.597496997496399 ], [ -0.5479502388379736, 3.064398203443132, 6.97947549283481 ], [ 0.6930701097264791, 1.9213093014335059, 3.3561196544446843 ], [ 0.6465203258196333, -2.9086058958494254, 11.663379015626775 ], [ 1.1397049688490448, 1.3440329922553962, 13.130072060122096 ], [ 1.7403215711509548, 4.684939017744605, 0.8513290198779038 ], [ 2.233506214180366, 8.937577905849425, 2.3180220643732246 ], [ 2.1869564302735207, 4.107662708566496, 10.625281425555315 ], [ 3.4279743509959615, 2.9645683513014895, 7.0019395612477195 ], [ 3.5086129574914042, 7.42305896510807, 8.383904082503602 ], [ 3.508223809902763, -1.3688424672044708, 7.926755159624364 ], [ 4.6272734230201396, 1.9196998686011337, 1.3458149542983409 ], [ 4.551451245518808, -2.5940903612024298, 11.608762930517512 ], [ -3.1418789822814364, 1.3426188993440835, 10.340807903771955 ], [ -1.951904701173217, 8.696391141905462, 4.664257023787962 ], [ -0.7323936485647938, 3.187800199159929, 4.657312868481162 ], [ 0.7340614877027929, -2.388812112366351, 13.929000819949218 ], [ 2.1459650522972065, 8.417784122366353, 0.052400260050782896 ], [ 3.612420188564794, 2.8411718108400716, 9.324088211518838 ], [ 4.831931241173217, -2.6674191319054628, 9.317144056212038 ], [ -1.942294681490147, 4.360197519886967, 4.9385813243718175 ], [ -1.668480955183673, 8.240272761263439, 6.28055100241261 ], [ -1.5054410210419655, 4.144598717981716, 13.974735010966452 ], [ -1.057474624217257, 7.982959165293198, 3.401724485117495 ], [ -0.3320639488383271, 2.7616593810574304, 3.0597889919041954 ], [ -0.2593974813767954, -1.6218718853687255, 4.311745768208657 ], [ -0.048498869901011224, -2.0476390627484586, 12.451537346996002 ], [ 0.02530498779689655, 2.384902761517666, 5.952551687161343 ], [ 0.12684564332207038, 2.089721401851917, 12.618163398584928 ], [ 2.7531808966779288, 3.9392506081480825, 1.3632376814150733 ], [ 2.854721552203103, 3.644069248482334, 8.028849392838657 ], [ 2.92852540990101, 8.07661107274846, 1.5298637330039986 ], [ 3.1394240213767945, 7.650843895368726, 9.669655311791344 ], [ 3.212090488838327, 3.267312628942569, 10.921612088095806 ], [ 3.937501164217257, -1.953987155293198, 10.579676594882507 ], [ 4.385467561041965, 1.8843732920182847, 0.0066660690335486 ], [ 4.5485074951836735, -2.211300751263438, 7.700850077587391 ], [ 4.822321221490146, 1.6687744901130332, 9.042819755628182 ], [ -3.8971979728351895, 5.7880872304794195, 12.960048760943199 ], [ -3.1302838229292385, 0.9633702906881687, 12.51301259339539 ], [ -3.0557205087470862, -1.2614378203196208, 13.675778917510305 ], [ -2.84192651804864, 5.876480640794036, 9.315794329670672 ], [ -2.2793651423136736, 10.256529209462284, 1.1552906581274973 ], [ -1.6334162680058657, 4.128939275791026, 10.655704638410931 ], [ -1.191116545493692, 6.565836115821229, 11.086508283964767 ], [ -1.107605736574211, 4.468261792821098, 8.2202656798907 ], [ -1.1096535974054047, -0.32668025643725507, 10.016274127863815 ], [ -0.6282426370007826, 6.89793396991546, 8.65968437129392 ], [ -0.5470569915813356, -0.616522530759734, 7.5921012906817795 ], [ -0.06080331618416713, 6.282006482836861, 0.9664020132662873 ], [ 0.023534878323710928, 1.5381186333348285, 8.767275992944985 ], [ 0.5668789779256445, 5.142139939309994, 9.980714752571544 ], [ 0.7327110356350303, -1.8865353688115583, 9.34155856387443 ], [ 0.8395560810329895, 1.2840783999879442, 0.8943608795882547 ], [ 1.0222849084011338, 6.060112024240177, 5.911338323211767 ], [ 1.2936567828436822, 0.27473391605363034, 10.50241896541175 ], [ 1.586369757156317, 5.75423809394637, 3.478982114588251 ], [ 1.8577416315988655, -0.031140014240176837, 8.070062756788232 ], [ 2.0404704589670097, 4.744893610012055, 13.087040200411744 ], [ 2.1473155043649688, 7.91550737881156, 4.639842516125569 ], [ 2.313147562074354, 0.886832070690006, 4.000686327428456 ], [ 2.8564916616762885, 4.4908533766651715, 5.214125087055016 ], [ 2.940829856184166, -0.2530344728368613, 13.014999066733713 ], [ 3.427083531581335, 6.645494540759732, 6.389299789318222 ], [ 3.508269177000782, -0.8689619599154609, 5.321716708706081 ], [ 3.9896801374054034, 6.3556522664372554, 3.9651269521361856 ], [ 3.987632276574211, 1.5607102171789036, 5.761135400109301 ], [ 4.0711430854936905, -0.5368641058212296, 2.8948927960352338 ], [ 4.513442808005866, 1.9000327342089722, 3.325696441589069 ], [ 5.159391682313672, -4.227557199462283, 12.826110421872503 ], [ 5.72195305804864, 0.15249136920596457, 4.66560675032933 ], [ 5.935747048747086, 7.290409830319621, 0.3056221624896952 ], [ 6.010310362929238, 5.0656017193118315, 1.4683884866046113 ], [ 6.77722451283519, 0.24088477952058088, 1.0213523190568023 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
[ "As", "As", "As", "As", "As", "As", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "C", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]
2014-05-07 10:07:29
[ 0.07142857142857142, 0.07142857142857142, 0.42857142857142855, 0.21428571428571427, 0.21428571428571427 ]
[]
-380.681919
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[]
0
-1.10669
pbe
true
296d2360cdcf4b0a3cde3c97adeedbed_2_As6H18C6S18F36
[ "As", "C", "F", "N", "S" ]
36
A11B3C2DE
AsCF11N2S3
As2 C2 F22 N4 S6
5
[ 1, 1, 1 ]
3
[ [ 6.27605402, 0.00542875, -0.73530603 ], [ -1.85894917, 6.94170984, -0.7110469 ], [ 0.00358586, 0.01321934, 13.37401223 ] ]
mp-555986
[ [ 1.6244276744297135, 5.270832505226322, 10.209785274018161 ], [ 2.796263035570287, 1.689525424773678, 1.7178740259818392 ], [ -0.9583604478578739, 5.270670154427348, 3.028254691014898 ], [ 5.379051157857875, 1.6896877755726518, 8.899404608985101 ], [ -0.21964962630354873, 5.2091054546843205, 4.72244418189076 ], [ 4.640340336303549, 1.7512524753156797, 7.20521511810924 ], [ 3.8968613779078947, 5.935760739494095, 0.4355567763411317 ], [ 4.806708910295513, 2.7212982078862655, 10.184377651843265 ], [ 0.5238293320921047, 1.0245971905059046, 11.492102523658868 ], [ -0.38601820029551365, 4.239059722113734, 1.7432816481567353 ], [ 4.893383243238796, 4.806565491278284, -0.10181062104620534 ], [ 0.07293479661625013, 0.8799211917083881, 9.943216536233441 ], [ -0.4726925332387972, 2.153792438721716, 12.029469921046205 ], [ 4.34775591338375, 6.080436738291612, 1.9844427637665585 ], [ 1.2112154054400723, 1.4511564117452733, 0.9153102399653684 ], [ 0.8420770335566733, 5.291704567159243, 11.798055885769594 ], [ 3.2963630752944395, 0.0995002527790868, 10.794337808197755 ], [ 0.04611989046899859, 5.0408002080691325, 9.44559980680958 ], [ 0.09980217345744918, 3.6398918180765136, 4.494443039858 ], [ 4.617616521589709, 4.835295769506385, 4.601685474691523 ], [ 3.209475304559928, 5.509201518254727, 11.012349060034632 ], [ 1.1243276347055606, 6.860857677220912, 1.1333214918022445 ], [ 1.9815803872108673, 1.716944249369689, 3.276619732664884 ], [ 4.9392602054180585, 0.19425264998500108, 6.982214122217265 ], [ 4.374570819531002, 1.9195577219308675, 2.4820594931904196 ], [ 3.1962990635811424, 1.3848467187172278, 7.837423830169931 ], [ 4.320888536542552, 3.3204661119234857, 7.433216260142 ], [ 0.4308205170805379, 5.121254287832434, 6.168832292565762 ], [ 3.578613676443327, 1.668653362840756, 0.1296034142304063 ], [ 1.2243916464188576, 5.575511211282772, 4.090235469830069 ], [ 2.592383976285309, 3.460872174390101, 1.5815800234346413 ], [ 2.4391103227891326, 5.2434136806303115, 8.651039567335117 ], [ -0.5185694954180586, 6.766105280014999, 4.9454451777827355 ], [ 3.9898701929194624, 1.839103642167566, 5.758827007434238 ], [ 1.8283067337146914, 3.499485755609899, 10.346079276565359 ], [ -0.1969258115897101, 2.1250621604936146, 7.325973825308478 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
[ "As", "As", "C", "C", "S", "S", "S", "S", "S", "S", "N", "N", "N", "N", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]
2014-03-06 10:33:56
[ 0.05555555555555555, 0.05555555555555555, 0.6111111111111112, 0.1111111111111111, 0.16666666666666666 ]
[]
-173.005689
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[]
0
-2.59533
pbe
true
23df79d7d08262b4ec7821197058d4ba_2_As2C2S6N4F22
[ "As", "C", "F", "O", "S" ]
68
A9B3C2D2E
AsC2F9O3S2
As4 C8 F36 O12 S8
5
[ 1, 1, 1 ]
3
[ [ 7.75723321, 0, 0 ], [ 0, 7.95647217, 0 ], [ 0, 0, 16.79459703 ] ]
mp-558687
[ [ 6.75862278105138, 5.9673541275, 6.433337834473889 ], [ 4.87722703394862, 1.9891180425, 14.830636349473888 ], [ 2.88000617605138, 5.9673541275, 1.9639606805261107 ], [ 0.9986104289486201, 1.9891180425, 10.36125919552611 ], [ 6.563971846842495, 3.2714065690101015, 2.0067005787238763 ], [ 1.1932613631575044, 7.249642654010102, 14.787896451276122 ], [ 5.071877968157504, 4.685065600989898, 10.403999093723876 ], [ 2.6853552418424957, 3.2714065690101015, 6.390597936276123 ], [ 5.071877968157504, 7.249642654010102, 10.403999093723876 ], [ 6.563971846842495, 0.7068295159898985, 2.0067005787238763 ], [ 1.1932613631575044, 4.685065600989898, 14.787896451276122 ], [ 2.6853552418424957, 0.7068295159898985, 6.390597936276123 ], [ 4.052004032112289, 1.9891180425, 5.97813287792351 ], [ 1.486558084349339, 1.9891180425, 7.225217023953923 ], [ 0.1733874271122891, 1.9891180425, 2.419165637076488 ], [ 3.7052291778877104, 5.9673541275, 10.816464152076488 ], [ 7.58384578288771, 5.9673541275, 14.37543139292351 ], [ 6.270675125650661, 5.9673541275, 9.569380006046075 ], [ 2.392058520650661, 5.9673541275, 15.622515538953923 ], [ 5.365174689349339, 1.9891180425, 1.1720814910460757 ], [ 5.034507807457658, 1.9891180425, 7.0220909074172715 ], [ 5.672997062443895, 5.9673541275, 8.142555212167464 ], [ 7.2979902652249, 5.9673541275, 12.96924816647059 ], [ 1.1558912024576578, 1.9891180425, 1.3752076075827278 ], [ 6.601342007542342, 5.9673541275, 15.41938942241727 ], [ 3.419373660224901, 5.9673541275, 12.222647378529407 ], [ 2.722725402542342, 5.9673541275, 9.772506122582728 ], [ 2.0842361475561053, 1.9891180425, 8.652041817832535 ], [ 5.962852752556105, 1.9891180425, 16.53985372716746 ], [ 1.7943804574438948, 5.9673541275, 0.2547433028325351 ], [ 4.337859549775099, 1.9891180425, 4.571949651470592 ], [ 0.459242944775099, 1.9891180425, 3.8253488635294075 ], [ 0.0227198500594406, 7.205006606442236, 7.17718279698842 ], [ 3.0421225760265354, 7.731292232010188, 7.26371897353714 ], [ 3.8558967549405594, 0.7514655635577636, 15.57448131198842 ], [ 3.9863459569271957, 1.9891180425, 13.340479969924997 ], [ 6.920739181026535, 4.203416022989812, 1.1335795414628604 ], [ 1.7230945095649466, 4.151888477051902, 13.689436595500606 ], [ 2.1555220954350536, 3.804583692948099, 5.292138080500607 ], [ 2.1555220954350536, 0.17365239205190097, 5.292138080500607 ], [ 5.633084158270142, 7.205770189076391, 5.912312332973387 ], [ 1.7544675532701421, 4.728938065923608, 2.4849861820266126 ], [ 0.0227198500594406, 4.729701648557763, 7.17718279698842 ], [ 5.601711114564947, 4.151888477051902, 11.502458949499392 ], [ 3.901336455059441, 7.205006606442236, 1.220115718011579 ], [ 6.034138700435053, 0.17365239205190097, 3.1051604344993926 ], [ 3.901336455059441, 4.729701648557763, 1.220115718011579 ], [ 1.7544675532701421, 7.205770189076391, 2.4849861820266126 ], [ 0.107729351927196, 1.9891180425, 11.851415575075 ], [ 6.002765656729857, 3.227534104076391, 14.309610847973385 ], [ 6.002765656729857, 0.7507019809236086, 14.309610847973385 ], [ 4.715110633973465, 3.7530561470101884, 9.530878056462859 ], [ 1.7230945095649466, 7.782819777948098, 13.689436595500606 ], [ 5.601711114564947, 7.782819777948098, 11.502458949499392 ], [ 3.8558967549405594, 3.226770521442236, 15.57448131198842 ], [ 3.0421225760265354, 4.203416022989812, 7.26371897353714 ], [ 2.124149051729858, 0.7507019809236086, 10.882284697026613 ], [ 7.649503858072804, 5.9673541275, 4.943181454924999 ], [ 3.770887253072804, 5.9673541275, 3.454117060075 ], [ 7.734513359940559, 0.7514655635577636, 9.617414233011578 ], [ 4.715110633973465, 0.2251799379898116, 9.530878056462859 ], [ 0.8364940289734647, 3.7530561470101884, 15.661017488537139 ], [ 6.920739181026535, 7.731292232010188, 1.1335795414628604 ], [ 5.633084158270142, 4.728938065923608, 5.912312332973387 ], [ 6.034138700435053, 3.804583692948099, 3.1051604344993926 ], [ 0.8364940289734647, 0.2251799379898116, 15.661017488537139 ], [ 2.124149051729858, 3.227534104076391, 10.882284697026613 ], [ 7.734513359940559, 3.226770521442236, 9.617414233011578 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
[ "As", "As", "As", "As", "C", "C", "C", "C", "C", "C", "C", "C", "S", "S", "S", "S", "S", "S", "S", "S", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]
2014-03-07 14:37:57
[ 0.058823529411764705, 0.11764705882352941, 0.5294117647058824, 0.17647058823529413, 0.11764705882352941 ]
[]
-344.684747
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[]
0
-1.667091
pbe
true
ca5c9fddf80e0a19368f89e6bcf7c5d9_62_As4C8S8O12F36
[ "H", "Mg", "Rh" ]
9
A6B2C
H6Mg2Rh
Mg2 H6 Rh1
3
[ 1, 1, 1 ]
3
[ [ 4.64704818, 0, 0 ], [ 2.32352409, 4.02446178, 0 ], [ 2.32352409, 1.34148726, 3.79429895 ] ]
agm002153628
[ [ 4.64704818, 3.9667568469592536, 2.8049206630786054 ], [ 5.758836287106615, 3.324865683479627, 0.9893782869213944 ], [ 5.758836287106615, 2.041083356520373, 2.8049206630786054 ], [ 4.64704818, 1.3991921930407463, 0.9893782869213944 ], [ 3.5352600728933834, 2.041083356520373, 2.8049206630786054 ], [ 3.5352600728933834, 3.324865683479627, 0.9893782869213944 ], [ 6.970572269999999, 4.02446178, 2.8457242125 ], [ 2.32352409, 1.34148726, 0.9485747375 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}]
[ "H", "H", "H", "H", "H", "H", "Mg", "Mg", "Rh" ]
2023-11-16 06:57:59
[ 0.6666666666666666, 0.2222222222222222, 0.1111111111111111 ]
[ [ 13.51269, 0, 0 ], [ 0, 13.51269, 0 ], [ 0, 0, 13.51269 ] ]
-32.840506
[ 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0.01862093, 0.01316699 ], [ 0.0161262, 0.00931047, -0.01316699 ], [ 0.0161262, -0.00931047, 0.01316699 ], [ 0, -0.01862093, -0.01316699 ], [ -0.0161262, -0.00931047, 0.01316699 ], [ -0.0161262, 0.00931047, -0.01316699 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.000001
2.222386
pbe
true
321aec2dba058e0bbba0ed65f8b543c2_225_Mg2H6Rh1
[ "As", "C", "H", "O", "Si" ]
236
A36B12C6D3E2
As2C12H36O3Si6
Si24 As8 H144 C48 O12
5
[ 1, 1, 1 ]
3
[ [ 9.8645688, 0, 0 ], [ 4.9322844, 8.72276078, 0 ], [ -4.9322844, 0, 33.96064074 ] ]
agm003280695
[ [ -0.6296577446776681, 0.3314581931141994, 20.05253577390336 ], [ 9.234911055322332, 8.3913025868858, 13.90810496609664 ], [ 6.768768855322332, 4.0299221968858, 3.0722154039033605 ], [ 6.768768953968022, 4.6928385831142, 30.888425336096642 ], [ -1.202849415150192, 0.6456497684919966, 23.17791554206597 ], [ 8.661709520281008, 8.077111011508004, 10.782725197934033 ], [ 6.195567320281008, 3.715730621508003, 6.197595172065968 ], [ 6.1955771848498085, 5.007030158491997, 27.763045567934032 ], [ 10.95964296737148, 7.297999601205302, 19.665587214492582 ], [ 1.0950643028026803, 1.4247611787946974, 14.295053525507424 ], [ 3.5612065028026803, 5.786141568794697, 2.685266844492578 ], [ 3.561206601448369, 2.936619211205303, 31.27537389550742 ], [ 10.401299741793782, 7.62350337612825, 22.799582797210924 ], [ 0.536731040439468, 1.0992574038717493, 11.161057942789077 ], [ 3.0028732404394685, 5.46063779387175, 5.819262427210924 ], [ 3.002883105008268, 3.2621229861282504, 28.14137831278908 ], [ 6.187891008777912, 2.220446183489829, 19.297219540449873 ], [ 6.187891107423601, 6.50231459651017, 14.663421199550129 ], [ 3.721748808777912, 2.1409342065101704, 2.316899170449872 ], [ 3.721748907423601, 6.581826573489829, 31.64374156955013 ], [ 5.61230683511148, 2.5530242918605732, 22.426458256219767 ], [ 5.612316601034592, 6.169736488139427, 11.534182483780237 ], [ 3.14616463511148, 1.8083560981394269, 5.446137886219766 ], [ 3.146164536465792, 6.914404681860573, 28.514502853780236 ], [ -2.5213377670665484, 0.2572903027540154, 18.606821109409342 ], [ 7.343231032933452, 8.465470477245985, 15.353819630590664 ], [ 4.877088832933452, 4.104090087245984, 1.626500739409338 ], [ 4.8770986975022526, 4.618670692754016, 32.334140000590665 ], [ 6.387966116770427, 0.8198013447892447, 23.866693031723983 ], [ 6.3879759813392285, 7.9029594352107555, 10.09394770827602 ], [ 3.9218337813392288, 3.541579045210755, 6.886372661723982 ], [ 3.921833781339228, 5.181181734789244, 27.07426807827602 ], [ 5.255972666239536, 6.944460436997396, 19.163688678305046 ], [ 5.255982530808336, 1.7783003430026043, 14.796952061694956 ], [ 7.7221148662395365, 6.139680733002604, 2.1833683083050435 ], [ -2.142444069191664, 2.5830800469973956, 31.777272431694957 ], [ 5.978395138935709, 7.354214305328091, 20.73768287106627 ], [ 5.978385274366908, 1.3685464746719094, 13.222957868933733 ], [ 8.444527474366907, 5.729926864671909, 3.7573625010662677 ], [ -1.4200413256330926, 2.9928339153280903, 30.203278238933734 ], [ 4.35638076227298, 6.618970792946911, 20.667735837366127 ], [ 4.35638076227298, 2.103789987053089, 13.292904902633875 ], [ 6.822522962272981, 6.465170377053089, 3.687415467366127 ], [ -3.04204583772702, 2.2575904029469114, 30.273225272633876 ], [ 0.2388705334919997, 2.464759460576223, 19.0533879132456 ], [ 10.103439432137687, 6.2580013194237765, 14.907252826754403 ], [ 7.637297232137689, 1.8966209294237768, 2.073067543245598 ], [ 7.63729723213769, 6.826139850576223, 31.887573196754403 ], [ 1.5099480414560162, 1.5797377717520948, 19.926404256162964 ], [ 11.374516841456018, 7.143023008247905, 14.034236483837038 ], [ 8.908374641456017, 2.781642618247905, 2.9460838861629632 ], [ -0.9561941585439845, 5.941118161752095, 31.01455685383704 ], [ 0.9973546637361121, 1.0374649303681904, 18.30963018386797 ], [ 10.861923463736112, 7.685295849631809, 15.651010556132032 ], [ 8.395781263736113, 3.3239154596318095, 1.3293098138679686 ], [ -1.468797400832688, 5.39884532036819, 32.63133092613204 ], [ 3.90541805375346, 6.87094841102026, 23.06239536613119 ], [ 3.905417955107772, 1.85181236897974, 10.89824537386881 ], [ 6.3715601551077725, 6.21319275897974, 6.082074996131192 ], [ 6.3715602537534615, 2.5095680210202596, 27.878565743868812 ], [ 5.4672660578084775, 7.623195113762285, 23.464155859000726 ], [ 5.467266057808477, 1.0995656662377145, 10.496484880999276 ], [ 7.933408257808476, 5.460946056237715, 6.483835489000725 ], [ -1.9311605421915239, 3.2618147237622854, 27.476805250999277 ], [ 4.207212008187084, 7.453688407580387, 24.708859188986725 ], [ 4.207212008187084, 1.2690723724196127, 9.251781551013279 ], [ 6.673354208187085, 5.630452762419613, 7.728538818986724 ], [ 6.6733542081870825, 3.092308017580387, 26.232101921013278 ], [ -0.33820698792222004, 1.77866687341058, 25.21366509562801 ], [ 9.52636181207778, 6.94409390658942, 8.746975644371991 ], [ 7.060219513432093, 2.5827135165894197, 8.23334472562801 ], [ 7.060219612077779, 6.14004726341058, 25.727296014371994 ], [ 0.8220640875622195, 1.9114819841922706, 23.86596593440574 ], [ 10.68663288756222, 6.811278795807729, 10.094674805594263 ], [ 8.22049068756222, 2.4498984058077293, 6.885645564405738 ], [ 8.22049068756222, 6.272862374192271, 27.074995175594264 ], [ -0.6071761950910919, 2.9680254241660844, 23.92426039305517 ], [ 9.257392604908908, 5.754735355833915, 10.036380346944831 ], [ 6.791250404908908, 1.393354965833915, 6.943940023055171 ], [ 6.791260269477708, 7.329405814166084, 27.016700716944833 ], [ 2.788743834663372, 5.478133209623412, 19.33490192780857 ], [ 2.7887340687402604, 3.244627570376589, 14.625738812191432 ], [ 5.254876268740261, 7.606007960376588, 2.3545815578085687 ], [ 5.254886034663372, 1.1167528196234109, 31.606059182191434 ], [ 1.1427822801046077, 4.823031544777814, 19.492424624210578 ], [ 1.142782378750296, 3.8997292352221855, 14.468216115789424 ], [ 13.473493378750296, 8.261109625222186, 2.512104254210577 ], [ 3.6089147141814966, 0.4616511547778142, 31.448536485789425 ], [ 1.6661526499156678, 5.576031806823624, 17.96231844669047 ], [ 1.6661526499156682, 3.146728973176376, 15.998322293309531 ], [ 4.132294849915668, 7.508109363176375, 0.9819980766904699 ], [ 4.1322849853468675, 1.214651416823624, 32.97864266330953 ], [ 9.080487840019428, 7.535260002835419, 18.037587452400977 ], [ -0.7840808613348841, 1.1875007771645802, 15.923053287599025 ], [ 11.546630040019428, 5.548881167164581, 1.0572670824009762 ], [ 1.6820613386651173, 3.1738796128354196, 32.903373657599026 ], [ 8.573547945324494, 6.648699793464915, 19.493536835194814 ], [ 8.573557809893293, 2.074060986535085, 14.467103904805189 ], [ 11.039690145324494, 6.435441376535085, 2.513216465194812 ], [ 1.1751213453244913, 2.287319403464915, 31.44742427480519 ], [ 8.725480258359708, 8.42193055512979, 19.532295095652156 ], [ -1.1390884429946042, 0.3008302248702088, 14.42834564434785 ], [ 11.191622458359708, 4.662210614870209, 2.5519747256521517 ], [ 1.3270536583597081, 4.060550165129791, 31.408666014347848 ], [ 0.32489929002826745, 6.272886100101592, 24.86794611250122 ], [ 0.32489929002826784, 2.4498746798984077, 9.092694627498785 ], [ 2.791041490028268, 6.811255069898408, 7.887625742501218 ], [ 2.7910414900282685, 1.9115057101015922, 26.073014997498785 ], [ 0.486562408310556, 5.2308275894514376, 23.432215876384756 ], [ 0.4865624083105559, 3.4919331905485618, 10.528424863615246 ], [ 12.817273408310555, 7.853313580548562, 6.451895506384755 ], [ 2.9527046083105555, 0.8694471994514381, 27.508745233615247 ], [ 1.9224325690086599, 6.0030435701299405, 24.143045028894473 ], [ 1.9224325690086603, 2.719717209870059, 9.817595711105529 ], [ 4.3885747690086605, 7.081097599870059, 7.162724658894472 ], [ 4.388574769008659, 1.6416631801299413, 26.79791608110553 ], [ 8.27362076189058, 8.662909731363246, 21.9548013310048 ], [ -1.5909381735406203, 0.059851048636754396, 12.005839408995207 ], [ 10.739762961890579, 4.421231438636754, 4.974480961004795 ], [ 0.8752040264593799, 4.301529341363246, 28.986159778995205 ], [ 8.067167667617582, 6.92809357203545, 22.31082974584103 ], [ 8.06716776626327, 1.7946672079645496, 11.649810994158972 ], [ 10.53330986761758, 6.15604759796455, 5.33050937584103 ], [ 0.6687410676175796, 2.5667131820354503, 28.630131364158974 ], [ 8.119769987515141, 8.109329749635442, 23.64141953625849 ], [ 8.11976012294634, 0.6134310303645575, 10.319221203741513 ], [ 10.585912187515142, 4.974811420364557, 6.661099166258488 ], [ 0.7213433875151394, 3.7479493596354425, 27.299541573741514 ], [ 4.086058284233281, 1.6143019730256682, 18.051656327040337 ], [ 4.08605828423328, 7.1084588069743315, 15.908984412959667 ], [ 1.61991608423328, 2.747078416974331, 1.0713359570403362 ], [ 1.6199160842332803, 5.975682363025668, 32.88930478295967 ], [ 4.165316691265044, 3.3551875165317955, 18.413300473429338 ], [ 4.165316691265044, 5.367573263468205, 15.547340266570664 ], [ 1.6991744912650442, 1.0061928734682046, 1.432980103429337 ], [ 1.6991744912650446, 7.716567906531795, 32.527660636570666 ], [ 5.14501086680136, 2.6699225449089585, 17.095007151811018 ], [ 5.1450108668013605, 6.052838235091041, 16.865633588188985 ], [ 2.67886866680136, 1.6914578450910414, 0.114686781811017 ], [ 2.67886866680136, 7.031302934908958, 33.845953958188986 ], [ 7.787747048450796, 3.739790350884654, 18.148807871611663 ], [ 7.787737085236308, 4.982970429115346, 15.81183286838834 ], [ 5.3215949838819965, 0.6215900391153459, 1.1684875016116614 ], [ 5.321594885236309, 8.101170740884655, 32.792153238388345 ], [ 6.803940136890385, 4.627896669603413, 19.33733283047274 ], [ 6.803940136890383, 4.094864110396586, 14.623307909527263 ], [ 9.270082336890384, 8.456244500396586, 2.357012460472738 ], [ -0.5944963276784161, 0.2665162796034136, 31.603628279527264 ], [ 8.17937812417446, 3.636486171601467, 19.88187981851438 ], [ 8.17936825960566, 5.086274608398533, 14.078760921485623 ], [ 5.713235924174461, 0.7248942183985327, 2.9015594485143787 ], [ 5.7132360228201495, 7.997866561601467, 31.059081291485622 ], [ 3.8421852799342684, 3.367873201989365, 23.97719654180865 ], [ 3.842185279934268, 5.354887578010635, 9.983444198191357 ], [ 1.3760430799342682, 0.993507188010635, 6.996876171808646 ], [ 1.376043079934268, 7.729253591989365, 26.963764568191355 ], [ 3.463920645611761, 3.779742688719641, 22.286237827061974 ], [ 3.463920744257449, 4.943018091280359, 11.674402912938028 ], [ 0.997778544257448, 0.5816377012803587, 5.305917457061972 ], [ 0.9977685810429598, 8.141123078719641, 28.65472328293803 ], [ 3.1843661149235154, 2.127854077810129, 22.882038553714832 ], [ 3.1843562503547163, 6.594906702189871, 11.078602186285172 ], [ 0.7182140503547161, 2.2335263121898707, 5.90171818371483 ], [ 0.7182239149235159, 6.489234467810129, 28.05892255628517 ], [ 7.735912290651565, 3.888089757692569, 22.323980324754782 ], [ 7.735912192005876, 4.83467102230743, 11.636660415245222 ], [ 5.269769992005877, 0.47329063230743057, 5.343659954754779 ], [ 5.269770090651565, 8.24947014769257, 28.61698078524522 ], [ 6.297927265048428, 4.915755015234861, 22.0954673237691 ], [ 6.297927363694117, 3.807005764765139, 11.865173416230904 ], [ 8.764069563694116, 8.16838615476514, 5.115146953769097 ], [ -1.1005091995203715, 0.554374625234861, 28.845493786230904 ], [ 6.737547495070331, 4.3533709765965884, 23.723908913796727 ], [ 6.737547495070332, 4.369389803403411, 10.236731826203275 ], [ 4.271405295070332, 0.0080094134034116, 6.743588543796727 ], [ 4.271405295070332, 8.71475136659659, 27.217052196203277 ], [ 5.035131703788984, 7.324544794038606, 20.17159770506091 ], [ 5.035131703788985, 1.3982159859613936, 13.78904303493909 ], [ 7.501273903788984, 5.759596375961394, 3.191277335060912 ], [ -2.3632947975653287, 2.963164404038606, 30.769363404939092 ], [ 0.6413357171601716, 1.4643576279898607, 19.25950930536577 ], [ 10.505904615805862, 7.258403152010139, 14.701131434634233 ], [ 8.039762317160172, 2.8970227620101396, 2.279188935365769 ], [ 8.039772181728972, 5.825738017989861, 31.681451804634232 ], [ 4.38230090325186, 7.669969610030918, 23.644830882620823 ], [ 4.382300903251861, 1.0527911699690815, 10.31580985737918 ], [ 6.84844310325186, 5.414171559969081, 6.664510512620821 ], [ 6.848443103251861, 3.3085892200309184, 27.29613022737918 ], [ -0.24548595994349987, 1.9522849656585233, 24.131419961962767 ], [ 9.61908293870219, 6.770475814341476, 9.82922077803724 ], [ 7.152940738702189, 2.4090954243414764, 7.151099591962764 ], [ 7.152940640056499, 6.313665355658523, 26.809541148037237 ], [ 1.7386496842005357, 5.640281743721732, 19.0578944902718 ], [ 1.7386496842005361, 3.0824790362782677, 14.902746249728207 ], [ 4.204791884200536, 7.443859426278268, 2.077574120271796 ], [ 4.204791884200536, 1.2789013537217324, 31.883066619728204 ], [ 9.170299264107745, 7.500883340918616, 19.133341110133376 ], [ -0.6942695358922562, 1.2218774390813838, 14.82729962986663 ], [ 11.636451328676545, 5.583257829081384, 2.153020740133372 ], [ 1.7718725654620564, 3.139502950918616, 31.807619999866628 ], [ 0.8586074813275083, 6.148015418155502, 23.914298718306906 ], [ 0.8586173458963081, 2.5747453618444975, 10.046342021693095 ], [ 3.3247595458963084, 6.936125751844497, 6.933978348306907 ], [ 3.3247496813275084, 1.7866350281555021, 27.026662391693097 ], [ 8.539549560986762, 7.860797011476939, 22.65538761466092 ], [ 8.53954965963245, 0.8619637685230606, 11.30525312533908 ], [ 11.005691859632448, 5.22334415852306, 5.67506724466092 ], [ 1.1411229609867597, 3.499416621476939, 28.285573495339083 ], [ 4.759045851427884, 2.479976491212149, 18.10732630737338 ], [ 4.759045752782196, 6.242784288787851, 15.85331443262662 ], [ 2.2929036514278844, 1.8814038987878512, 1.127005937373381 ], [ 2.292893786859084, 6.841356881212149, 32.83363480262662 ], [ 7.355058108373369, 3.69158218165422, 19.158877474331412 ], [ 7.355058108373368, 5.03117859834578, 14.801763265668594 ], [ 4.88891580972768, 0.6697982083457797, 2.178557104331408 ], [ 4.888915908373368, 8.05296257165422, 31.78208363566859 ], [ 3.860685094970412, 2.9906625584871254, 22.94401842109737 ], [ 3.860694959539212, 5.732098221512874, 11.016622318902634 ], [ 1.394552759539212, 1.3707178315128747, 5.963698051097366 ], [ 1.394552759539212, 7.352042948487125, 27.996942688902635 ], [ 6.706925555341464, 4.0657792857621855, 22.662947592896053 ], [ 6.7069354199102635, 4.656981494237814, 11.29769314710395 ], [ 4.240793219910265, 0.2956011042378144, 5.682627222896053 ], [ 4.240783355341464, 8.427159675762185, 28.27801351710395 ], [ -0.9477036748549802, 0.9366677597607834, 21.56395544846269 ], [ 8.916865125145021, 7.786093020239217, 12.396685291537311 ], [ 6.450722925145021, 3.4247126302392163, 4.583635078462691 ], [ 6.450722925145021, 5.298048149760783, 29.377005661537314 ], [ 1.2032816312321641, 7.279044954802755, 21.32107403998632 ], [ 1.2032817298778522, 1.4437158251972453, 12.63956670001368 ], [ 3.6694238312321645, 5.805096215197245, 4.340753669986321 ], [ 3.669423831232164, 2.9176645648027546, 29.619887070013682 ], [ 5.548982666062355, 2.1330165565501646, 20.8241507376672 ], [ 5.548982567416669, 6.589744223449835, 13.136490002332804 ], [ 3.0828306014935563, 2.2283638334498352, 3.8438303676671968 ], [ 3.0828404660623567, 6.4943969465501645, 30.116810372332804 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "As", "As", "As", "As", "As", "As", "As", "As", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.03389830508474576, 0.2033898305084746, 0.6101694915254238, 0.05084745762711865, 0.1016949152542373 ]
[ [ 0.29545802, 0, 0 ], [ 0, 0.27594647, 0 ], [ 0, 0, 0.23714425 ] ]
-1,251.140667
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00289805, 0.00082636, -0.00035354 ], [ -0.00289805, -0.00082636, 0.00035354 ], [ -0.00289805, -0.00082636, -0.00035354 ], [ -0.00289805, 0.00082636, 0.00035354 ], [ 0.00284034, -0.00012817, -0.00170133 ], [ 0.00284034, 0.00012817, 0.00170133 ], [ 0.00284034, 0.00012817, -0.00170133 ], [ 0.00284034, -0.00012817, 0.00170133 ], [ -0.00129685, 0.00008767, 0.00167701 ], [ -0.00129685, -0.00008767, -0.00167701 ], [ -0.00129685, -0.00008767, 0.00167701 ], [ -0.00129685, 0.00008767, -0.00167701 ], [ 0.00058952, -0.00010956, 0.00038336 ], [ 0.00058952, 0.00010956, -0.00038336 ], [ 0.00058952, 0.00010956, 0.00038336 ], [ 0.00058952, -0.00010956, -0.00038336 ], [ -0.00196238, 0.00117533, 0.00120795 ], [ -0.00196238, -0.00117533, -0.00120795 ], [ -0.00196238, -0.00117533, 0.00120795 ], [ -0.00196238, 0.00117533, -0.00120795 ], [ 0.00111699, -0.002128, -0.00145535 ], [ 0.00111699, 0.002128, 0.00145535 ], [ 0.00111699, 0.002128, -0.00145535 ], [ 0.00111699, -0.002128, 0.00145535 ], [ 0.00093589, -0.00022001, -0.00067497 ], [ 0.00093589, 0.00022001, 0.00067497 ], [ 0.00093589, 0.00022001, -0.00067497 ], [ 0.00093589, -0.00022001, 0.00067497 ], [ -0.00050434, 0.00031012, 0.00014201 ], [ -0.00050434, -0.00031012, -0.00014201 ], [ -0.00050434, -0.00031012, 0.00014201 ], [ -0.00050434, 0.00031012, -0.00014201 ], [ -0.00100036, 0.00209281, -0.00120465 ], [ -0.00100036, -0.00209281, 0.00120465 ], [ -0.00100036, -0.00209281, -0.00120465 ], [ -0.00100036, 0.00209281, 0.00120465 ], [ 0.00027698, 0.00116732, -0.00016932 ], [ 0.00027698, -0.00116732, 0.00016932 ], [ 0.00027698, -0.00116732, -0.00016932 ], [ 0.00027698, 0.00116732, 0.00016932 ], [ 0.0000943, -0.00007312, 0.00009624 ], [ 0.0000943, 0.00007312, -0.00009624 ], [ 0.0000943, 0.00007312, 0.00009624 ], [ 0.0000943, -0.00007312, -0.00009624 ], [ 0.00019499, 0.0006047, -0.00018555 ], [ 0.00019499, -0.0006047, 0.00018555 ], [ 0.00019499, -0.0006047, -0.00018555 ], [ 0.00019499, 0.0006047, 0.00018555 ], [ -0.00043493, -0.0009742, -0.00026887 ], [ -0.00043493, 0.0009742, 0.00026887 ], [ -0.00043493, 0.0009742, -0.00026887 ], [ -0.00043493, -0.0009742, 0.00026887 ], [ -0.00113559, -0.00057802, 0.0003354 ], [ -0.00113559, 0.00057802, -0.0003354 ], [ -0.00113559, 0.00057802, 0.0003354 ], [ -0.00113559, -0.00057802, -0.0003354 ], [ 0.0004763, -0.00040017, -0.00043102 ], [ 0.0004763, 0.00040017, 0.00043102 ], [ 0.0004763, 0.00040017, -0.00043102 ], [ 0.0004763, -0.00040017, 0.00043102 ], [ 0.00064505, -0.00137982, 0.00002772 ], [ 0.00064505, 0.00137982, -0.00002772 ], [ 0.00064505, 0.00137982, 0.00002772 ], [ 0.00064505, -0.00137982, -0.00002772 ], [ -0.00032371, 0.00021333, -0.00092021 ], [ -0.00032371, -0.00021333, 0.00092021 ], [ -0.00032371, -0.00021333, -0.00092021 ], [ -0.00032371, 0.00021333, 0.00092021 ], [ 0.00035384, 0.00142832, -0.0012636 ], [ 0.00035384, -0.00142832, 0.0012636 ], [ 0.00035384, -0.00142832, -0.0012636 ], [ 0.00035384, 0.00142832, 0.0012636 ], [ -0.00141615, 0.00059932, 0.00023302 ], [ -0.00141615, -0.00059932, -0.00023302 ], [ -0.00141615, -0.00059932, 0.00023302 ], [ -0.00141615, 0.00059932, -0.00023302 ], [ -0.00011402, -0.00045212, -0.00031946 ], [ -0.00011402, 0.00045212, 0.00031946 ], [ -0.00011402, 0.00045212, -0.00031946 ], [ -0.00011402, -0.00045212, 0.00031946 ], [ -0.0016355, 0.00156743, -0.000101 ], [ -0.0016355, -0.00156743, 0.000101 ], [ -0.0016355, -0.00156743, -0.000101 ], [ -0.0016355, 0.00156743, 0.000101 ], [ 0.00036345, 0.00163581, -0.00099347 ], [ 0.00036345, -0.00163581, 0.00099347 ], [ 0.00036345, -0.00163581, -0.00099347 ], [ 0.00036345, 0.00163581, 0.00099347 ], [ 0.00072925, 0.00109172, 0.0020416 ], [ 0.00072925, -0.00109172, -0.0020416 ], [ 0.00072925, -0.00109172, 0.0020416 ], [ 0.00072925, 0.00109172, -0.0020416 ], [ 0.00142818, -0.00013951, 0.00197717 ], [ 0.00142818, 0.00013951, -0.00197717 ], [ 0.00142818, 0.00013951, 0.00197717 ], [ 0.00142818, -0.00013951, -0.00197717 ], [ -0.00021183, -0.00001678, -0.00088444 ], [ -0.00021183, 0.00001678, 0.00088444 ], [ -0.00021183, 0.00001678, -0.00088444 ], [ -0.00021183, -0.00001678, 0.00088444 ], [ -0.00165759, -0.00026242, -0.00117465 ], [ -0.00165759, 0.00026242, 0.00117465 ], [ -0.00165759, 0.00026242, -0.00117465 ], [ -0.00165759, -0.00026242, 0.00117465 ], [ 0.00039546, 0.00043557, 0.00057823 ], [ 0.00039546, -0.00043557, -0.00057823 ], [ 0.00039546, -0.00043557, 0.00057823 ], [ 0.00039546, 0.00043557, -0.00057823 ], [ -0.00053456, -0.00049902, -0.0001047 ], [ -0.00053456, 0.00049902, 0.0001047 ], [ -0.00053456, 0.00049902, -0.0001047 ], [ -0.00053456, -0.00049902, 0.0001047 ], [ 0.00121305, -0.00153274, 0.00056052 ], [ 0.00121305, 0.00153274, -0.00056052 ], [ 0.00121305, 0.00153274, 0.00056052 ], [ 0.00121305, -0.00153274, -0.00056052 ], [ 0.00109604, -0.00007595, -0.00009292 ], [ 0.00109604, 0.00007595, 0.00009292 ], [ 0.00109604, 0.00007595, -0.00009292 ], [ 0.00109604, -0.00007595, 0.00009292 ], [ -0.00037773, -0.00028251, -0.00030296 ], [ -0.00037773, 0.00028251, 0.00030296 ], [ -0.00037773, 0.00028251, -0.00030296 ], [ -0.00037773, -0.00028251, 0.00030296 ], [ 0.00057131, -0.00018315, -0.00036459 ], [ 0.00057131, 0.00018315, 0.00036459 ], [ 0.00057131, 0.00018315, -0.00036459 ], [ 0.00057131, -0.00018315, 0.00036459 ], [ -0.00070966, 0.00026016, -0.00076205 ], [ -0.00070966, -0.00026016, 0.00076205 ], [ -0.00070966, -0.00026016, -0.00076205 ], [ -0.00070966, 0.00026016, 0.00076205 ], [ 0.00062888, -0.00024194, 0.00013948 ], [ 0.00062888, 0.00024194, -0.00013948 ], [ 0.00062888, 0.00024194, 0.00013948 ], [ 0.00062888, -0.00024194, -0.00013948 ], [ -0.00120945, -0.0001325, -0.00019227 ], [ -0.00120945, 0.0001325, 0.00019227 ], [ -0.00120945, 0.0001325, -0.00019227 ], [ -0.00120945, -0.0001325, 0.00019227 ], [ -0.00006122, 0.00023323, 0.00137655 ], [ -0.00006122, -0.00023323, -0.00137655 ], [ -0.00006122, -0.00023323, 0.00137655 ], [ -0.00006122, 0.00023323, -0.00137655 ], [ 0.00069391, 0.00058322, 0.00027879 ], [ 0.00069391, -0.00058322, -0.00027879 ], [ 0.00069391, -0.00058322, 0.00027879 ], [ 0.00069391, 0.00058322, -0.00027879 ], [ -0.00076319, -0.00066249, -0.00052569 ], [ -0.00076319, 0.00066249, 0.00052569 ], [ -0.00076319, 0.00066249, -0.00052569 ], [ -0.00076319, -0.00066249, 0.00052569 ], [ 0.00106968, 0.00010278, 0.00001655 ], [ 0.00106968, -0.00010278, -0.00001655 ], [ 0.00106968, -0.00010278, 0.00001655 ], [ 0.00106968, 0.00010278, -0.00001655 ], [ 0.00161683, -0.00057268, 0.00034182 ], [ 0.00161683, 0.00057268, -0.00034182 ], [ 0.00161683, 0.00057268, 0.00034182 ], [ 0.00161683, -0.00057268, -0.00034182 ], [ 0.00135049, -0.00029059, 0.00065668 ], [ 0.00135049, 0.00029059, -0.00065668 ], [ 0.00135049, 0.00029059, 0.00065668 ], [ 0.00135049, -0.00029059, -0.00065668 ], [ 0.00047195, 0.00169107, 0.00070983 ], [ 0.00047195, -0.00169107, -0.00070983 ], [ 0.00047195, -0.00169107, 0.00070983 ], [ 0.00047195, 0.00169107, -0.00070983 ], [ -0.00049588, -0.00008641, 0.0003729 ], [ -0.00049588, 0.00008641, -0.0003729 ], [ -0.00049588, 0.00008641, 0.0003729 ], [ -0.00049588, -0.00008641, -0.0003729 ], [ -0.00178324, -0.00180595, -0.00002748 ], [ -0.00178324, 0.00180595, 0.00002748 ], [ -0.00178324, 0.00180595, -0.00002748 ], [ -0.00178324, -0.00180595, 0.00002748 ], [ 0.00091318, -0.00147642, 0.0008313 ], [ 0.00091318, 0.00147642, -0.0008313 ], [ 0.00091318, 0.00147642, 0.0008313 ], [ 0.00091318, -0.00147642, -0.0008313 ], [ 0.00154159, 0.00184227, -0.00186625 ], [ 0.00154159, -0.00184227, 0.00186625 ], [ 0.00154159, -0.00184227, -0.00186625 ], [ 0.00154159, 0.00184227, 0.00186625 ], [ 0.00094312, -0.0012861, -0.000753 ], [ 0.00094312, 0.0012861, 0.000753 ], [ 0.00094312, 0.0012861, -0.000753 ], [ 0.00094312, -0.0012861, 0.000753 ], [ 0.00102153, 0.00178158, 0.00072393 ], [ 0.00102153, -0.00178158, -0.00072393 ], [ 0.00102153, -0.00178158, 0.00072393 ], [ 0.00102153, 0.00178158, -0.00072393 ], [ 0.0007587, -0.00200702, -0.00113343 ], [ 0.0007587, 0.00200702, 0.00113343 ], [ 0.0007587, 0.00200702, -0.00113343 ], [ 0.0007587, -0.00200702, 0.00113343 ], [ -0.00295029, 0.00044783, 0.00011172 ], [ -0.00295029, -0.00044783, -0.00011172 ], [ -0.00295029, -0.00044783, 0.00011172 ], [ -0.00295029, 0.00044783, -0.00011172 ], [ 0.00104584, -0.00136201, 0.00008852 ], [ 0.00104584, 0.00136201, -0.00008852 ], [ 0.00104584, 0.00136201, 0.00008852 ], [ 0.00104584, -0.00136201, -0.00008852 ], [ -0.0013035, -0.00062947, -0.00063902 ], [ -0.0013035, 0.00062947, 0.00063902 ], [ -0.0013035, 0.00062947, -0.00063902 ], [ -0.0013035, -0.00062947, 0.00063902 ], [ -0.00162233, -0.00018069, -0.00137078 ], [ -0.00162233, 0.00018069, 0.00137078 ], [ -0.00162233, 0.00018069, -0.00137078 ], [ -0.00162233, -0.00018069, 0.00137078 ], [ 0.00069745, 0.00209995, -0.00039886 ], [ 0.00069745, -0.00209995, 0.00039886 ], [ 0.00069745, -0.00209995, -0.00039886 ], [ 0.00069745, 0.00209995, 0.00039886 ], [ -0.00063337, 0.00002888, 0.00034235 ], [ -0.00063337, -0.00002888, -0.00034235 ], [ -0.00063337, -0.00002888, 0.00034235 ], [ -0.00063337, 0.00002888, -0.00034235 ], [ 0.00154415, 0.00193957, -0.00033147 ], [ 0.00154415, -0.00193957, 0.00033147 ], [ 0.00154415, -0.00193957, -0.00033147 ], [ 0.00154415, 0.00193957, 0.00033147 ], [ -0.00093871, -0.00008025, 0.0049104 ], [ -0.00093871, 0.00008025, -0.0049104 ], [ -0.00093871, 0.00008025, 0.0049104 ], [ -0.00093871, -0.00008025, -0.0049104 ], [ -0.00009173, 0.00131742, -0.00290778 ], [ -0.00009173, -0.00131742, 0.00290778 ], [ -0.00009173, -0.00131742, -0.00290778 ], [ -0.00009173, 0.00131742, 0.00290778 ], [ 0.00044793, 0.00100362, -0.00132524 ], [ 0.00044793, -0.00100362, 0.00132524 ], [ 0.00044793, -0.00100362, -0.00132524 ], [ 0.00044793, 0.00100362, 0.00132524 ] ]
0
0
pbe
true
9f0a4979a6ee9dc8b7ebca57ee6a74a7_43_Si24As8H144C48O12
[ "As", "C", "Hg", "N", "Se" ]
40
A4B3CDE
AsC4HgNSe3
As4 C16 Hg4 N4 Se12
5
[ 1, 1, 1 ]
3
[ [ 8.57659661, 0, 0.25970682 ], [ 0, 18.63869235, 0 ], [ 0.3116434, 0, 7.10709291 ] ]
mp-727374
[ [ 3.756773432699146, 9.016031092524587, 2.0458417830931563 ], [ 8.200893437699145, 0.30331508247541344, 5.729241648093157 ], [ 5.131466577300854, 9.622661257475414, 5.320957946906844 ], [ 0.6873468839442537, 18.335377267524585, 1.6375651889997538 ], [ 7.350016484824138, 8.308970620745026, 2.448353084476436 ], [ 3.217539879824139, 1.010375554254975, 5.872046129476437 ], [ 1.5382235251758611, 10.329721729254974, 4.918446645523564 ], [ 5.67070013017586, 17.628316795745025, 1.4947536005235642 ], [ 7.6523411476757195, 11.583763704405351, 0.8436051535313007 ], [ 3.51986454267572, 16.374274820594646, 4.267298198531301 ], [ 1.2358988623242797, 7.054928645594647, 6.5231945764687 ], [ 5.368375467324279, 2.2644175294053523, 3.0995015314686993 ], [ 7.998504627676348, 12.489357749102485, 2.03286991024675 ], [ 3.866028022676348, 15.468680775897514, 5.45656295524675 ], [ 0.8897353823236516, 6.149334600897514, 5.3339298197532505 ], [ 5.022211987323651, 3.1700115741024852, 1.9102367747532505 ], [ 7.59562645481536, 13.304824956101964, 0.8078088843895063 ], [ 3.4631498498153594, 14.653213568898035, 4.231501929389506 ], [ 1.2926135551846403, 5.333867393898036, 6.558990845610494 ], [ 5.42509016018464, 3.985478781101964, 3.135297800610494 ], [ 8.272521032997437, 12.434910587396589, 6.825304826425885 ], [ 3.8284010279974368, 15.52312793760341, 3.141904961425885 ], [ 0.6157189770025625, 6.203781762603411, 0.5414949035741154 ], [ 5.059838982002562, 3.115564412396589, 4.224894768574115 ], [ 8.536078579569052, 6.122011209847032, 2.509340903350656 ], [ 4.403601974569052, 3.197334965152968, 5.933033948350657 ], [ 0.3521614304309475, 12.516681140152967, 4.857458826649345 ], [ 4.4846380354309465, 15.441357384847032, 1.4337657816493443 ], [ 5.445330493954725, 7.366696934211556, 1.22537832510116 ], [ 1.3128538889547259, 1.9526492407884433, 4.649071370101161 ], [ 3.442909516045274, 11.271995415788442, 6.141421404898841 ], [ 7.575386121045273, 16.686043109211557, 2.7177283598988398 ], [ 6.867681058764774, 7.915993176785319, 4.799117095834451 ], [ 2.423561053764774, 1.403352998214681, 1.1157172308344507 ], [ 2.020558951235226, 10.72269917321468, 2.5676826341655494 ], [ 6.464678956235225, 17.235339351785317, 6.25108249916555 ], [ 6.57570299592575, 12.431653475908426, 1.453468747861593 ], [ 2.4432263909257497, 15.526385049091573, 4.877161792861593 ], [ 2.3125370140742496, 6.207038874091573, 5.913330982138407 ], [ 6.445013619074249, 3.112307300908426, 2.4896379371384074 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]
[ "Hg", "Hg", "Hg", "Hg", "As", "As", "As", "As", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "N", "N", "N", "N" ]
2019-01-11 10:16:45
[ 0.1, 0.4, 0.1, 0.1, 0.3 ]
[ [ 1.33950527, 0, -0.27784568 ], [ 0, 1.0904573, 0 ], [ -0.27784572, 0, 0.48259757 ] ]
-202.883212
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.01284159, 0.03859787, -0.05727244 ], [ -0.01284159, -0.03859787, -0.05727244 ], [ 0.01284159, -0.03859787, 0.05727244 ], [ 0.01284159, 0.03859787, 0.05727244 ], [ 0.02436706, 0.00487007, -0.01912553 ], [ 0.02436706, -0.00487007, -0.01912553 ], [ -0.02436706, -0.00487007, 0.01912553 ], [ -0.02436706, 0.00487007, 0.01912553 ], [ 0.06320353, -0.11677862, 0.04192923 ], [ 0.06320353, 0.11677862, 0.04192923 ], [ -0.06320353, 0.11677862, -0.04192923 ], [ -0.06320353, -0.11677862, -0.04192923 ], [ 0.00290975, 0.00151106, 0.08516476 ], [ 0.00290975, -0.00151106, 0.08516476 ], [ -0.00290975, -0.00151106, -0.08516476 ], [ -0.00290975, 0.00151106, -0.08516476 ], [ -0.07762085, 0.11372036, 0.03550559 ], [ -0.07762085, -0.11372036, 0.03550559 ], [ 0.07762085, -0.11372036, -0.03550559 ], [ 0.07762085, 0.11372036, -0.03550559 ], [ 0.04837969, 0.03155554, -0.16057624 ], [ 0.04837969, -0.03155554, -0.16057624 ], [ -0.04837969, -0.03155554, 0.16057624 ], [ -0.04837969, 0.03155554, 0.16057624 ], [ 0.07318713, -0.04817484, -0.11198268 ], [ 0.07318713, 0.04817484, -0.11198268 ], [ -0.07318713, 0.04817484, 0.11198268 ], [ -0.07318713, -0.04817484, 0.11198268 ], [ 0.00521162, 0.04555312, 0.02869494 ], [ 0.00521162, -0.04555312, 0.02869494 ], [ -0.00521162, -0.04555312, -0.02869494 ], [ -0.00521162, 0.04555312, -0.02869494 ], [ 0.00937289, 0.06639738, 0.05121305 ], [ 0.00937289, -0.06639738, 0.05121305 ], [ -0.00937289, -0.06639738, -0.05121305 ], [ -0.00937289, 0.06639738, -0.05121305 ], [ -0.07734586, -0.10870657, -0.01829301 ], [ -0.07734586, 0.10870657, -0.01829301 ], [ 0.07734586, 0.10870657, 0.01829301 ], [ 0.07734586, -0.10870657, 0.01829301 ] ]
0
-0.685678
pbe
true
3e0e1793577ba761bc1b4177554dbfab_14_Hg4As4C16Se12N4
[ "S", "V" ]
10
A4B
S4V
V2 S8
2
[ 1, 1, 1 ]
3
[ [ 5.38728267, 0, 0 ], [ 0, 5.38728267, 0 ], [ 0, 0, 5.96366914 ] ]
agm002237535
[ [ 1.8406704455816985, 0.685691183324532, 2.9675292782871163 ], [ 3.546612224418302, 4.701591486675468, 2.9675292782871163 ], [ 0.685691183324532, 1.8406704455816985, 5.949363848287117 ], [ 3.546612224418302, 0.685691183324532, 5.949363848287117 ], [ 1.8406704455816985, 4.701591486675468, 5.949363848287117 ], [ 4.701591486675468, 3.546612224418302, 5.949363848287117 ], [ 4.701591486675468, 1.8406704455816985, 2.9675292782871163 ], [ 0.685691183324532, 3.546612224418302, 2.9675292782871163 ], [ 0, 0, 4.458402968865703 ], [ 0, 0, 1.4765683988657032 ] ]
[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
[ "S", "S", "S", "S", "S", "S", "S", "S", "V", "V" ]
2023-11-16 06:57:59
[ 0.8, 0.2 ]
[ [ -0.5197662, 0, 0 ], [ 0, -0.5197662, 0 ], [ 0, 0, 2.6648734 ] ]
-54.906509
[ 0, 0, 0, 0, 0, 0, 0, 0, -0.001, 0.001 ]
[ [ -0.0249136, -0.008263, -0.00022793 ], [ 0.0249136, 0.008263, -0.00022793 ], [ -0.008263, -0.0249136, -0.00022793 ], [ 0.0249136, -0.008263, -0.00022793 ], [ -0.0249136, 0.008263, -0.00022793 ], [ 0.008263, 0.0249136, -0.00022793 ], [ 0.008263, -0.0249136, -0.00022793 ], [ -0.008263, 0.0249136, -0.00022793 ], [ 0, 0, 0.0009117 ], [ 0, 0, 0.0009117 ] ]
0
3.784216
pbe
true
bc3556b07aba355545a6932adbd4b50c_124_V2S8
[ "S", "W" ]
3
A2B
S2W
W1 S2
2
[ 1, 1, 1 ]
3
[ [ 3.14312502, 0.5394669, 0 ], [ 1.10415152, 2.99175624, 0 ], [ 0, 0, 18.14582493 ] ]
agm2000003615
[ [ 3.5610121400564463, 2.2482672406684965, 10.645821421794038 ], [ 3.5610121400564463, 2.2482672406684965, 7.499996431334239 ], [ 1.833716792953337, 2.885869941943817, 9.072919541871721 ] ]
[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}]
[ "S", "S", "W" ]
2023-11-16 06:57:59
[ 0.6666666666666666, 0.3333333333333333 ]
[ [ 0.43400005, 0.02062043, 0 ], [ 0.02062044, 0.44667336, 0 ], [ 0, 0, -0.24493462 ] ]
-23.673624
[ 0, 0, 0 ]
[ [ 0.0005062, -0.00011672, 0.00017607 ], [ 0.0005062, -0.00011672, -0.00017607 ], [ -0.00101239, 0.00023344, 0 ] ]
0
0
pbe
true
fcdf131a2d1f433cecd25d77942f0fc7_187_W1S2
[ "S", "Zn" ]
4
AB
SZn
S1 Zn1
2
[ 1, 1, 1 ]
3
[ [ 3.095025374, -1.806085737, 0 ], [ 3.095025374, 1.806085737, 0 ], [ -2.026334467, 0, 5.873725447 ] ]
oqmd-6319368
[ [ 2.5884400000000003, 0.8713200000000001, 1.46843 ], [ 1.57527, -0.8713200000000002, 4.40529 ], [ 1.5475088856764028, -0.9030406502576592, 0 ], [ 0.534345738706781, 0.9030424866551884, 2.93686 ] ]
[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "S", "S", "Zn", "Zn" ]
2024-11-01 00:00:00
[ 0.5, 0.5 ]
[ [ 19.08463389, 0, -3.23786 ], [ 0, 10.00323613, 0 ], [ -3.23786, 0, 12.40099997 ] ]
-12.768
[ 0, 0, 0, 0 ]
[ [ 0, -0.071405, 0 ], [ 0, 0.071405, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
null
null
pbe
true
3d7cfafcb8033ecbb4a52074f548bc5b_15_Zn2S2
[ "S", "Zn" ]
4
AB
SZn
S1 Zn1
2
[ 1, 1, 1 ]
3
[ [ 3.615940588, 0, 0 ], [ -1.807970294, 3.131496408, 0 ], [ 0, 0, 5.884142834 ] ]
oqmd-5667769
[ [ -1.8314977828743728e-15, 2.08766, 1.4710399999999986 ], [ 1.8079699999999983, 1.0438300000000016, 4.413109999999998 ], [ 0, 0, 0 ], [ 0, 0, 2.9420699999999993 ] ]
[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "S", "S", "Zn", "Zn" ]
2024-11-01 00:00:00
[ 0.5, 0.5 ]
[ [ 12.22632423, 0, 0 ], [ 0, 12.22632423, 0 ], [ 0, 0, 15.03396929 ] ]
-12.689
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
null
null
pbe
true
b6a041e52e27dad8ea5aad4b3d0c6876_194_Zn2S2
[ "S", "Zn" ]
40
AB
SZn
S1 Zn1
2
[ 1, 1, 1 ]
3
[ [ -1.918026, 3.322118, 0 ], [ 3.836143, 0.000053, -0.000009 ], [ 1.918203, -1.10727, -62.657161 ] ]
oqmd-2388369
[ [ 1.9182300000000003, 1.107490000000001, -0.7830899999999973 ], [ 0.0007200000000021161, 2.215159999999999, -3.9169800000000032 ], [ 3.836570000000002, 0.00030000000000005256, -7.047950000000004 ], [ 1.91826, 1.107510000000001, -10.17300999999999 ], [ -0.0005900000000019333, 2.214400000000001, -13.289599999999972 ], [ 3.83625, 0.0001100000000004319, -16.407169999999983 ], [ 1.9187800000000008, 1.10781, -19.526300000000003 ], [ 0.0002099999999971046, 2.2148600000000016, -22.647969999999976 ], [ 1.9179999999999984, 1.1073599999999997, -25.78220000000001 ], [ 3.8354900000000023, -0.00033000000000145164, -28.904540000000008 ], [ -0.00021999999999860816, 2.2146199999999987, -32.03354999999999 ], [ 1.9188499999999984, 1.10785, -35.16198 ], [ 3.836500000000002, 0.0002600000000002455, -38.29325000000001 ], [ -0.00024999999999893597, 2.214600000000001, -41.43468999999998 ], [ 1.91747, 1.107050000000001, -44.57347000000001 ], [ 3.836099999999999, 0.00003000000000093168, -47.70761999999998 ], [ 0.0007999999999991331, 2.215210000000001, -50.85328 ], [ 1.91829, 1.1075200000000016, -53.99715999999998 ], [ 3.8361199999999984, 0.00003999999999990232, -57.14056000000003 ], [ -0.0004399999999995323, 2.2144899999999987, -60.28958000000001 ], [ 1.9189099999999983, 1.1078900000000012, -3.132749999999999 ], [ 0.000500000000001922, 2.2150299999999983, -6.265590000000004 ], [ 3.836450000000002, 0.00022999999999978788, -9.39462000000002 ], [ 1.9173899999999997, 1.1070100000000014, -12.516169999999974 ], [ 0.0004199999999964106, 2.214990000000002, -15.631139999999982 ], [ 3.83709, 0.0005999999999999185, -18.751500000000014 ], [ 1.9182600000000007, 1.107510000000001, -21.872109999999992 ], [ -0.000020000000001065173, 2.214730000000001, -24.99636 ], [ 1.917320000000001, 1.1069699999999991, -28.12618999999999 ], [ 3.8359699999999983, -0.00004999999999895718, -31.254930000000034 ], [ 0.0009399999999971756, 2.2152900000000013, -34.37893999999998 ], [ 1.9183500000000024, 1.1075599999999992, -37.51150000000003 ], [ 3.835880000000001, -0.00009999999999953588, -40.64769000000003 ], [ -0.0008599999999987552, 2.214249999999999, -43.78579999999998 ], [ 1.9178500000000025, 1.1072699999999993, -46.92184000000003 ], [ 3.837070000000003, 0.0005899999999991795, -50.06337000000002 ], [ 0.00006999999999983556, 2.2147899999999994, -53.20658999999998 ], [ 1.9180899999999992, 1.1074100000000018, -56.35079999999998 ], [ 3.8354500000000007, -0.0003500000000012962, -59.495189999999994 ], [ 1.9184626784155792, -1.1071146391511937, -62.648369999999986 ] ]
[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn" ]
2024-11-01 00:00:00
[ 0.5, 0.5 ]
[ [ 9.10764, -0.3111, -0.0002 ], [ -0.3111, 8.75578, -0.00238 ], [ -0.0002, -0.00238, 9.09515 ] ]
-140.32
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.001196, 0.000096, 0.023414 ], [ 0.000115, 0.000252, 0.011928 ], [ 0.000468, -0.00037, 0.018591 ], [ 0.000012, 0.000229, 0.024429 ], [ 0.000699, 0.000029, 0.006966 ], [ 0.000966, 0.001371, -0.000137 ], [ 0.000738, 0.000313, -0.017985 ], [ -0.001066, 0.000368, -0.005955 ], [ 0.00122, -0.000685, 0.020675 ], [ 0.000086, 0.000004, -0.027742 ], [ 0.002437, -0.000153, 0.006622 ], [ 0.00036, 0.000129, -0.004872 ], [ 0.000565, -0.001269, -0.039101 ], [ 0.000186, 0.000072, 0.007374 ], [ 0.000451, -0.001204, 0.026215 ], [ -0.000662, -0.00031, -0.03306 ], [ 0.001457, -0.000623, 0.005465 ], [ -0.000801, -0.000396, 0.006661 ], [ 0.001314, -0.000695, -0.010955 ], [ -0.000069, -0.000418, 0.016709 ], [ 0.000132, -0.001702, -0.006401 ], [ -0.000248, 0.000407, 0.005752 ], [ 0.001011, -0.001368, 0.007051 ], [ 0.001648, -0.000645, -0.018638 ], [ -0.001194, -0.001415, 0.008275 ], [ 0.00425, -0.003489, -0.030627 ], [ 0.00047, 0.000038, 0.023455 ], [ -0.000582, 0.000166, -0.020509 ], [ -0.00228, 0.001875, -0.01109 ], [ -0.002897, 0.000776, 0.034426 ], [ -0.00341, 0.000639, -0.035488 ], [ -0.003599, 0.002863, 0.029314 ], [ -0.002252, 0.00132, 0.002125 ], [ -0.001279, 0.001955, 0.006759 ], [ -0.001502, 0.001776, -0.018095 ], [ 0.000141, -0.000966, -0.000792 ], [ -0.001831, 0.002125, 0.009792 ], [ 0.004275, -0.002693, -0.039165 ], [ -0.000276, 0.002133, 0.013775 ], [ -0.000251, -0.000535, 0.004842 ] ]
null
null
pbe
true
6992989201beba5066b5a4afe1444ca6_160_Zn20S20
[ "As", "Ca", "Fe", "O", "Sb" ]
96
A7B2CDE
As2CaFeO7Sb
As16 Ca8 Fe8 O56 Sb8
5
[ 1, 1, 1 ]
3
[ [ 9.88198111, 0, 4.64938223 ], [ 4.94099006, 11.63291929, 2.32469061 ], [ -0.0114334, 1e-8, 12.85076899 ] ]
mp-557398
[ [ 3.7340404328345818, 4.771000699270387, 5.477104161459236 ], [ 2.251594183042182, 3.3662980066599153, 2.214745937619208 ], [ 9.20501884142532, 9.182757656659916, 11.914343008324739 ], [ 12.559943586957818, 8.266621293340084, 17.61009589238079 ], [ 11.077497337165418, 6.861918600729613, 14.347737668540764 ], [ 5.746484517018641, 10.587460349270387, 12.85201481304082 ], [ 5.60651892857468, 2.450161643340085, 7.910498821675262 ], [ 9.065053252981357, 1.0454589507296128, 6.97282701695918 ], [ 9.701175983254748, 5.76269031966097, 11.269604403897073 ], [ 7.438541196303233, 0.053769340339030705, 16.07869894858706 ], [ 7.451177933525217, 0.2508390150877911, 9.99320889248709 ], [ 9.790790149263387, 6.067298655087791, 4.665900873477399 ], [ 7.3603598364747835, 11.38208028491221, 9.83163293751291 ], [ 5.110361786745252, 5.87022898033903, 8.555237426102927 ], [ 5.020747620736612, 5.565620644912209, 15.158940956522601 ], [ 7.372996573696767, 11.57914995966097, 3.7461428814129416 ], [ 6.026743272789233, 6.993165384393737, 12.464308157835635 ], [ 10.957463145535955, 10.456213565606264, 14.810828523840545 ], [ 8.784794497210765, 4.639753915606263, 7.360533672164366 ], [ 10.523272113638951, 2.8961674198182825, 10.07873877079867 ], [ 3.8540746244640447, 1.1767057343937368, 5.014013306159455 ], [ 4.288265656361047, 8.736751880181718, 9.746103059201328 ], [ 7.056587563035859, 2.9202922301817176, 4.620499322525149 ], [ 7.754950206964141, 8.712627069818282, 15.204342507474852 ], [ 8.42000068511946, 4.8438251059042114, 14.488578405362354 ], [ 11.78332347719755, 6.765513918008706, 8.260438927125982 ], [ 3.4115409880149032, 0.949054278008706, 10.749665698509508 ], [ 7.942578681749324, 7.9239550380448724, 9.09007561930189 ], [ 2.5380423389327453, 3.358434274466196, 8.671049482211576 ], [ 9.101795981390651, 0.9726345540957889, 13.039489870501878 ], [ 5.220896762220324, 2.1074953980448723, 14.237623317819889 ], [ 12.273495431067253, 8.274485025533803, 11.153792347788425 ], [ 9.590641007779675, 9.525423901955127, 5.587218512180113 ], [ 5.709741788609349, 10.660284745904212, 6.78535195949812 ], [ 3.0282142928024496, 4.867405381991294, 11.564402902874019 ], [ 10.751873787231013, 2.458025385533804, 16.865957490787128 ], [ 6.39153708488054, 6.789094194095789, 5.336263424637648 ], [ 11.399996781985095, 10.683865021991295, 9.075176131490492 ], [ 4.059663982768989, 9.174893914466196, 2.9588843392128714 ], [ 6.868959088250677, 3.7089642619551277, 10.73476621069811 ], [ 13.751586653791499, 10.114679898480686, 18.96685411532183 ], [ 1.5926962101512363, 1.3243932116251553, 10.9532233024632 ], [ 11.10765856492936, 10.515674998278236, 12.798187023718041 ], [ 6.136859424817643, 11.405053436088647, 5.2008668844845785 ], [ 3.6612473050750864, 6.851666042496749, 9.38538272718902 ], [ 7.73422452594296, 1.0352063924967494, 4.873607449256402 ], [ 6.8411496285833575, 5.706375360734867, 14.239524195992844 ], [ 9.368461307009344, 5.588593796088647, 13.149380463200165 ], [ 4.775984995610329, 8.55715694072426, 11.685952674920955 ], [ 4.643153647460988, 3.723055453717505, 14.788883282582521 ], [ 7.7146627457144215, 3.0921102167810854, 6.658566678643206 ], [ 7.8861983166337986, 9.539515093717505, 9.886632015680336 ], [ 13.218841559848764, 10.308526088374846, 8.8716185275368 ], [ 7.077313244057039, 10.59771290750325, 14.9512343807436 ], [ 11.789038691171346, 6.141564500104929, 16.724897763662476 ], [ 5.579329159585173, 11.496995962990914, 10.53850922039537 ], [ 12.786038866072277, 7.140852851625156, 9.791514925830917 ], [ 6.908175670646397, 11.522835000734869, 7.842985052736566 ], [ 3.022499078828655, 5.491354799895071, 3.0999440663375273 ], [ 1.0599511162085005, 1.5182394015193157, 0.8579877146781707 ], [ 6.2423152162733535, 1.6606964897581327, 15.671440876785384 ], [ 2.0254989039277236, 4.492066448374844, 10.033326904169082 ], [ 8.674678345182356, 0.2278658639113539, 14.623974945515421 ], [ 3.8015301808299298, 4.298220248480685, 7.857369031932817 ], [ 5.623024042788069, 5.680536312990913, 4.130993251212594 ], [ 7.09687502428558, 8.540809083218916, 13.166275151356794 ], [ 9.560400713943064, 8.892222009275741, 14.343408446717792 ], [ 8.564166485809247, 7.160538312485962, 10.607652411974632 ], [ 2.631026647751075, 2.724349433218915, 4.637060095335818 ], [ 12.371073902696462, 8.21637672936749, 7.284133842343278 ], [ 10.035552774389672, 3.0757623592757404, 8.138889155079047 ], [ 8.569222553726647, 9.972222810241869, 4.153400953214616 ], [ 6.247371284190752, 4.472380987514038, 9.217189418025368 ], [ 11.022516336382497, 9.23300221063251, 10.150411329289003 ], [ 6.925349335347311, 2.093404206282495, 9.938214463701895 ], [ 8.624805709988765, 4.155763170241867, 10.607626609082285 ], [ 3.703879205070638, 1.117244301721763, 7.026654806281958 ], [ 3.6668609320310344, 1.344078662485962, 1.8754406784096262 ], [ 11.144676837968966, 10.288840637514037, 17.949401151590376 ], [ 10.239645329617048, 4.699215348278237, 5.961720677279247 ], [ 7.970388141416643, 5.926543939265132, 5.585317634007156 ], [ 4.571892440382952, 6.933703951721763, 13.863121152720755 ], [ 12.180511122248925, 8.908569866781084, 15.187781734664183 ], [ 6.186732060011234, 7.477156129758133, 9.217215220917716 ], [ 9.232208610414826, 0.13592333700908768, 9.28633260960463 ], [ 11.01000758917007, 7.334699051519315, 11.967472798067185 ], [ 9.18851372721193, 5.952382987009088, 15.693848578787406 ], [ 3.7890214336175028, 2.39991708936749, 9.674430500710997 ], [ 5.443076462990655, 6.044325503911354, 6.675461366799836 ], [ 7.903362099353603, 0.11008429926513291, 11.981856777263435 ], [ 8.031555114809114, 11.307814449895073, 11.88473338534431 ], [ 6.779982655190886, 0.325104850104928, 7.9401084446556895 ], [ 11.150290464924913, 4.781253257503251, 10.43945910281098 ], [ 2.440463867303537, 3.41654257063251, 12.540707987656722 ], [ 5.251137056056935, 2.74069729072426, 5.481433383282208 ], [ 10.168384122539011, 7.909863846282495, 5.035958547417479 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}]
[ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2014-02-22 22:06:16
[ 0.16666666666666666, 0.08333333333333333, 0.08333333333333333, 0.5833333333333334, 0.08333333333333333 ]
[]
-607.706856
[ 0.004, 0.004, 0.004, 0.004, 0.004, 0.004, 0.004, 0.004, 4.304, 4.304, 4.304, 4.304, 4.304, 4.304, 4.304, 4.304, 0.01, 0.01, 0.01, 0.01, 0.01, 0.01, 0.01, 0.01, 0.031, 0.007, 0.007, 0.031, 0.007, 0.031, 0.031, 0.007, 0.031, 0.031, 0.007, 0.007, 0.031, 0.007, 0.007, 0.031, 0.048, 0.003, 0.115, 0.117, 0.115, 0.115, 0.085, 0.117, 0.009, 0.117, 0.009, 0.117, 0.003, 0.115, 0.048, 0.112, 0.003, 0.085, 0.048, 0.048, 0.085, 0.003, 0.117, 0.048, 0.112, 0.009, 0.009, 0.112, 0.009, 0.003, 0.009, 0.085, 0.112, 0.003, 0.117, 0.085, 0.115, 0.112, 0.112, 0.115, 0.085, 0.115, 0.009, 0.085, 0.112, 0.048, 0.112, 0.003, 0.117, 0.085, 0.048, 0.048, 0.115, 0.003, 0.009, 0.117 ]
[]
38.76
2.599798
pbe
true
645f6d5fddcb2b7bca28d7fe128fc655_88_Ca8Fe8Sb8As16O56
[ "As", "Ca", "H", "Mn", "O" ]
40
A10B6C2DE
As2CaH6MnO10
As4 Ca2 H12 Mn2 O20
5
[ 1, 1, 1 ]
3
[ [ 8.57741894, 0.0328381, 0.02407579 ], [ -0.75856264, 7.70765801, 0.04560421 ], [ -0.99148664, 0.90032594, 6.92283908 ] ]
mp-780696
[ [ 0.5188842540528091, 1.572956946856751, 6.044114967696152 ], [ 6.308485405947191, 7.067865103143249, 0.9484041123038481 ], [ 2.3184428764333784, 7.157604695924974, 4.6303462020453905 ], [ 4.508926783566621, 1.4832173540750264, 2.36217287795461 ], [ 1.1204226857468897, 1.3897072855802381, 2.5317556051002486 ], [ 2.9194383337155716, 6.107729650846685, 1.1885911543628924 ], [ 3.9079313262844284, 2.5330923991533156, 5.803927925637107 ], [ 5.70694697425311, 7.251114764419762, 4.460763474899751 ], [ -0.7704091689472291, 6.433873975909986, 4.036948654317797 ], [ -0.39213064451274443, 4.225154054341706, 5.217165628466009 ], [ -0.13757827433597225, 4.805215965528447, 0.8900288471389801 ], [ 1.4115694486153063, 4.904414480021528, 3.5060141739745254 ], [ 1.8169251266099828, 4.424078873342689, 4.981584402566996 ], [ 2.162538478143431, 3.8625269011801224, 1.6542323213179748 ], [ 4.664831181856568, 4.778295148819877, 5.338286758682025 ], [ 5.010444533390016, 4.21674317665731, 2.0109346774330037 ], [ 5.415800211384694, 3.7364075699784722, 3.4865049060254747 ], [ 6.964947934335972, 3.8356060844715536, 6.10249023286102 ], [ 7.219500304512744, 4.415667995658294, 1.7753534515339917 ], [ 7.597778828947228, 2.206948074090014, 2.9555704256822026 ], [ -0.6516000788357021, 3.656233009685982, 5.9764676984933764 ], [ -0.10876476424639463, 2.639947121525123, 2.9135668370485934 ], [ 0.44821818538093106, 8.198573882618595, 4.042939404877085 ], [ 0.5338101611411008, 0.4578064427917741, 1.233641276728701 ], [ 1.4141153318610997, 7.595504414785983, 6.5866300718433965 ], [ 1.3851356545793516, 5.1758761613275395, 4.455845645464628 ], [ 1.777693441941119, 4.8073226093620365, 1.631102568429018 ], [ 2.3135981225541467, 3.1218499405728584, 5.832275212168061 ], [ 2.4940051353946666, 2.3179247287649347, 2.1147100391494815 ], [ 2.6607577722902747, 7.284511044244685, 2.4106173846929857 ], [ 4.166611887709725, 1.3563110057553143, 4.581901695307014 ], [ 4.333364524605332, 6.322897321235065, 4.877809040850519 ], [ 4.5137715374458525, 5.518972109427142, 1.1602438678319384 ], [ 5.04967621805888, 3.833499440637963, 5.361416511570982 ], [ 5.442234005420649, 3.46494588867246, 2.536673434535373 ], [ 5.4132543281388985, 1.0453176352140172, 0.4058890081566032 ], [ 6.293559498858898, 8.183015607208226, 5.758877803271299 ], [ 6.379151474619068, 0.4422481673814063, 2.949579675122915 ], [ 6.936134424246394, 6.000874928474877, 4.078952242951407 ], [ 7.478969738835701, 4.9845890403140185, 1.0160513815066234 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "Ca", "Ca", "Mn", "Mn", "As", "As", "As", "As", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2014-02-25 16:17:59
[ 0.1, 0.05, 0.3, 0.05, 0.5 ]
[]
-234.881104
[ 0.001, 0.001, 4.654, 4.654, 0.009, 0.016, 0.016, 0.009, 0, 0, 0, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0, 0, 0, 0, 0.005, 0.014, 0.003, 0.018, 0.013, 0.005, 0.003, 0.013, 0.028, 0.028, 0.013, 0.003, 0.005, 0.013, 0.018, 0.003, 0.014, 0.005, 0 ]
[]
9.57
0.839326
pbe
true
91a888ffebbd8881b9c56c03102567a9_2_Ca2Mn2As4H12O20
[ "As", "Ca", "Mg", "Na", "O" ]
80
A12B3C2D2E
As3Ca2Mg2NaO12
As12 Ca8 Mg8 Na4 O48
5
[ 1, 1, 1 ]
3
[ [ 10.22636393, 1e-8, -3.61357362 ], [ -5.11412051, 8.85466452, -3.61622966 ], [ 0.00187811, 0, 10.84603294 ] ]
mp-677573
[ [ 0.0004696549999999135, 2.21366613125, 2.711508235 ], [ -0.0004691450000000374, 6.64099839375, -2.711508235 ], [ 5.114590675, 2.21366613625, 6.327737895 ], [ 5.113651874999999, 6.64099839875, 0.904721425 ], [ -0.6262985522357833, 3.340924516561287, 6.310064675879926 ], [ -1.9288832079113525, 7.76825677778822, 2.727853434120075 ], [ 1.9298231577642166, 7.768256781561287, 2.6951630358799257 ], [ 0.627237992088648, 3.3409245177882196, -0.8870482058799255 ], [ 3.1842983722357836, 1.0864077484387131, 0.9210666241200747 ], [ 4.4868835379113525, 5.51374001221178, 4.503277865879927 ], [ 5.740420082235784, 5.513740013438713, -2.693835015879925 ], [ 7.043004737911352, 1.0864077522117803, 0.8883762258799262 ], [ 0, 0, 0 ], [ 2.5570607649999997, 4.427332265, 1.80811483 ], [ 5.11412102, 5e-9, 3.61622966 ], [ 2.5561217099999998, 4.427332265, -3.6149016400000002 ], [ 5.113181965, 5e-9, -1.80678681 ], [ -2.5561212, 4.42733226, 3.6149016400000002 ], [ -2.557060255, 4.42733226, -1.80811483 ], [ 0.000939055, 0, 5.42301647 ], [ -2.5556515450000004, 6.64099839125, 6.326409875 ], [ -3.196824903512151, 7.746559306596975, -0.9033507141627624 ], [ 1.9182347891343918, 1.1081052171515886, 8.135895415837238 ], [ -0.6397645208656084, 5.535437477151588, 0.9047641158372374 ], [ 0.6407042135121508, 5.535437478403026, 4.518252354162763 ], [ 2.557530165, 2.21366613375, 4.519623065 ], [ 2.556591364999999, 6.64099839625, -0.9033934049999992 ], [ 5.753886050865608, 3.3192270528484116, 2.711465544162762 ], [ 4.473417316487848, 3.319227051596975, -0.902022694162762 ], [ 3.195886740865608, 7.746559312848412, -4.519665755837237 ], [ 8.31094643351215, 1.1081052234030253, 4.5195803741627625 ], [ 7.669773074999999, 2.21366613875, -2.7101802149999994 ], [ -3.967008343641632, 8.753370700820247, 3.5645642714734205 ], [ -1.896554053457525, 5.321149635804487, 7.239145979071415 ], [ -1.4091131345505488, 2.723939549438189, 8.530721454786809 ], [ -2.6633028400454957, 6.2762826400117016, 4.633810941278267 ], [ -3.604776006343511, 7.77885687214602, 0.7871690992548397 ], [ -2.097618181676554, 5.503139909777704, 1.8528907121264788 ], [ -0.5168150202332381, 4.32603844169377, 4.109598199189873 ], [ 0.09710602119033433, 7.151271813411714, 4.173426597658448 ], [ 1.4119306133307414, 2.723939552196753, 7.738327955213192 ], [ 0.9067782503009161, 5.200808106652634, 6.187600383432539 ], [ -0.924909543789097, 1.8489503792122215, 0.44068835426453445 ], [ -1.5342572230756584, 8.081188680232971, -1.2089429956355013 ], [ 0.9258488117762049, 1.848950381021133, 4.9823281157354655 ], [ -0.9058385961827282, 5.200808104881425, -0.7645838049722091 ], [ -0.09616614241014258, 7.151271813223227, 1.249589872341554 ], [ -1.4772945402860769, 7.960847148396033, -4.202465286085148 ], [ 0.5177546758284853, 4.32603844270585, 1.3134182346743914 ], [ 1.1461731230079795, 0.101293821420626, 1.7577773530130907 ], [ 2.0985578706026273, 5.503139913880454, 3.570125757873521 ], [ 3.5808025332873883, 0.7734758467670292, 7.830303098228764 ], [ 3.216627808580503, 3.5335148904841414, 5.4323591690714155 ], [ 2.4498789119673967, 2.5783818847783473, 2.8270241312782676 ], [ 3.605715957417438, 7.778856879195822, 4.63584737074516 ], [ 3.637765127675895, 0.8938173787163781, 4.836780843914853 ], [ 1.476356402324104, 7.960847151283622, -1.2205511839148522 ], [ 1.508405572582562, 1.0758076508041776, -1.01961771074516 ], [ 2.6642426180326026, 6.276282645221652, 0.789205528721733 ], [ 1.8974937214194971, 5.321149639515858, -1.8161295090714145 ], [ 1.5333189967126113, 8.08118868323297, -4.214073438228762 ], [ 3.0155636593973725, 3.351524616119546, 0.0461039021264785 ], [ 3.9679484069920195, 8.753370708579373, 1.8584523069869106 ], [ 4.596366854171514, 4.52862608729415, 2.302811425325609 ], [ 6.591416070286076, 0.8938173816039674, 7.818694946085149 ], [ 5.210287672410142, 1.7033927167767726, 2.3666397876584475 ], [ 6.0199601261827285, 3.6538564251185752, 4.380813464972209 ], [ 4.188272718223795, 7.005714148978868, -1.3660984557354656 ], [ 6.648378753075658, 0.773475849767029, 4.825172655635502 ], [ 6.039031073789097, 7.005714150787779, 3.175541305735466 ], [ 4.207343279699083, 3.6538564233473667, -2.5713707234325383 ], [ 3.7021909166692573, 6.130724977803247, -4.122098295213191 ], [ 5.017015508809665, 1.7033927165882852, -0.5571969376584476 ], [ 5.630936550233237, 4.52862608830623, -0.4933685391898725 ], [ 7.211739711676554, 3.351524620222296, 1.7633389478735224 ], [ 8.71889753634351, 1.07580765785398, 2.8290605607451607 ], [ 7.777424370045496, 2.578381889988298, -1.017581281278267 ], [ 7.010675583457524, 3.533514894195513, -3.622916319071414 ], [ 6.523234664550548, 6.130724980561811, -4.914491794786808 ], [ 9.081129873641633, 0.10129382917975399, 0.05166538852658016 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "Na", "Na", "Na", "Na", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2013-11-18 03:33:19
[ 0.15, 0.1, 0.1, 0.05, 0.6 ]
[]
-497.728609
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[]
0
3.085389
pbe
true
2d62027510bddb8d618296ebc0cc92c5_142_Na4Ca8Mg8As12O48
[ "As", "Ca", "O", "Sb", "Se" ]
96
A7B2CDE
As2CaO7SbSe
As16 Ca8 O56 Sb8 Se8
5
[ 1, 1, 1 ]
3
[ [ 9.99306213, -0.00054434, 4.68491121 ], [ 4.99560065, 12.07039215, 2.3430508 ], [ -0.12750197, 0.00065997, 13.26721225 ] ]
mp-1045731
[ [ 3.8168894978227796, 4.988972374195511, 5.6489689603978785 ], [ 2.3581609746897025, 3.495582019287606, 2.260974194301859 ], [ 9.179401524118978, 9.530547899086478, 12.122858941207504 ], [ 12.502999835310298, 8.574925760712393, 18.03420006569814 ], [ 11.044271312177221, 7.081535405804489, 14.646205299602121 ], [ 5.6409100830946635, 11.024803390624589, 13.168444076763796 ], [ 5.681759285881023, 2.5399598809135218, 8.1723153187925 ], [ 9.220250726905336, 1.0457043893754123, 7.126730183236203 ], [ 5.9463564876107755, 7.392397570792717, 12.574105838457703 ], [ 10.781706003393548, 10.713466269680643, 15.25955217885491 ], [ 8.914804322389227, 4.678110209207284, 7.721068421542299 ], [ 10.789547735196708, 2.8287281667880326, 10.224044195105488 ], [ 4.079454806606452, 1.3570415103193556, 5.035622081145089 ], [ 4.071613074803293, 9.241779613211968, 10.071130064894511 ], [ 7.203039335199135, 3.206114270211654, 4.874344009884141 ], [ 7.658121474800866, 8.864393509788346, 15.42083025011586 ], [ 8.327938478959862, 5.207067076583675, 15.06483010539245 ], [ 11.861196694717767, 7.031383594083599, 8.443447590870164 ], [ 3.346325953477507, 0.9966469625794951, 11.114331789949267 ], [ 7.910729895968041, 7.99327991921786, 9.455745099329963 ], [ 2.490326331110712, 3.4246826315951764, 8.930357055039659 ], [ 9.224975954232432, 0.8281951622921565, 13.153042661254787 ], [ 5.092716551642487, 1.9597315528267596, 14.797617121461101 ], [ 12.37083447888929, 8.645825148404823, 11.36481720496034 ], [ 9.768444258357516, 10.110776227173242, 5.497557138538899 ], [ 5.636184855767569, 11.242312617707846, 7.142131598745214 ], [ 2.999964115282233, 5.0391241859164015, 11.851726669129835 ], [ 10.766574341271522, 2.6099307191927132, 17.27489107619133 ], [ 6.533222331040138, 6.863440703416325, 5.230344154607552 ], [ 11.514834856522494, 11.073860817420506, 9.180842470050735 ], [ 4.094586468728478, 9.460577060807287, 3.0202831838086723 ], [ 6.9504309140319585, 4.07722786078214, 10.839429160670038 ], [ 9.90926317122866, 5.866100152720876, 11.137859958603382 ], [ 7.344734288133207, 0.1692118430189379, 3.613712572105029 ], [ 12.439109326875656, 11.915477580098258, 12.682978635456411 ], [ 9.836319673739066, 5.8794145563845115, 4.799601230416026 ], [ 2.4220514831243447, 0.15503019990174088, 7.612195624543588 ], [ 4.9518976387713405, 6.2044076272791235, 9.157314301396617 ], [ 5.024841136260935, 6.191093223615488, 15.495573029583976 ], [ 7.516426521866793, 11.901295936981061, 16.68146168789497 ], [ 13.854755205752967, 10.24669100376042, 19.408945447554917 ], [ 1.5327323994165918, 1.3594257533449825, 11.429185893774475 ], [ 10.925910170721853, 10.870191438454354, 13.21676126126419 ], [ 6.0810612623739075, 11.864919488846414, 5.602721466820368 ], [ 3.47213276889798, 7.331097872290043, 9.616211599957913 ], [ 7.936105194747543, 1.2954458450345996, 5.045767448793953 ], [ 6.67121618647301, 6.208621747582618, 14.658502804153668 ], [ 9.227325139173365, 5.830270264801441, 13.739305762041216 ], [ 4.678740199868188, 8.945456624200833, 11.966533649296895 ], [ 4.599128776653434, 3.546771289498065, 15.25722757210859 ], [ 7.815650950780854, 3.219017912199117, 6.876806958886455 ], [ 7.873640235290751, 9.581497440798367, 10.127944791102639 ], [ 13.328428410583408, 10.711082026655017, 8.865988366225526 ], [ 6.925055615252457, 10.7750619349654, 15.249406811206047 ], [ 11.971121866149609, 6.410481915077345, 16.926421232152716 ], [ 5.53284706864788, 11.64436047866335, 10.545549790477978 ], [ 12.778746894215727, 7.3949163865950105, 10.038850763575287 ], [ 2.0120149760300747, 0.1738353679819271, 5.812066524546922 ], [ 2.8900389438503913, 5.6600258649226545, 3.3687530278472844 ], [ 1.0064056042470337, 1.8238167762395807, 0.8862288124450823 ], [ 6.309229655587498, 1.6263485876206667, 3.1488333988963118 ], [ 2.0824139157842736, 4.675591393404991, 10.256323496424717 ], [ 8.780099547626092, 0.205588291153583, 14.692452793179632 ], [ 3.760021334293029, 4.211323775819415, 8.011824167257963 ], [ 5.904141319210138, 5.610366890285179, 4.055151653437043 ], [ 7.0455098592191465, 8.851489867800884, 13.418367301113546 ], [ 9.503579207295767, 9.160772398613362, 14.674974894680206 ], [ 8.344825692489907, 7.200901820173453, 11.046912067596777 ], [ 2.7272674759229556, 2.8163937855339802, 4.729608446086742 ], [ 12.568651995465848, 8.404513857003556, 7.393541097322869 ], [ 10.18242061013181, 3.1250511557991643, 8.328640610703104 ], [ 8.551931154412504, 10.444159192379333, 17.14634086110369 ], [ 6.516335117510092, 4.869605959826547, 9.248262192403223 ], [ 11.159869273185805, 9.70050359267642, 10.395492808136101 ], [ 6.987520574709249, 2.4890103392016334, 10.16722946889736 ], [ 8.889631190005192, 4.409088607210452, 10.64119810174543 ], [ 3.9352506392781477, 1.2003163415456484, 7.07841299873581 ], [ 3.720182414285344, 1.1652436070767087, 2.213840389111685 ], [ 11.140978395714656, 10.90526417292329, 18.081333870888315 ], [ 10.393165433359407, 4.8349619790984155, 6.30351479561932 ], [ 8.18994462352699, 5.861886032417384, 5.636671455846331 ], [ 4.4679953766405935, 7.235545800901584, 13.99165946438068 ], [ 12.133893334077046, 9.254113994466021, 15.565565813913256 ], [ 5.971529619994809, 7.6614191727895475, 9.653976158254569 ], [ 9.32831374135212, 0.4261473013366521, 9.749624469522022 ], [ 11.10113947570697, 7.859184004180586, 12.28335009274204 ], [ 8.957019490789863, 6.460140889714821, 16.24002260656296 ], [ 3.701291536814196, 2.3700041873235795, 9.899681451863902 ], [ 5.6338356708266355, 6.240237515198559, 6.555868497958786 ], [ 12.849145833969924, 11.896672412018074, 14.483107735453078 ], [ 7.988383104502435, 11.694916216989327, 12.422393961129902 ], [ 6.8727777054975645, 0.3755915630106716, 7.872780298870099 ], [ 11.389028041102021, 4.739409907709958, 10.678962660042087 ], [ 2.2925088145341532, 3.6659939229964427, 12.90163316267713 ], [ 5.357581602704233, 2.9097353813866382, 5.6201993653197935 ], [ 10.262032033346566, 8.523736490501935, 5.037946687891409 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]
[ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2019-06-06 17:43:58
[ 0.16666666666666666, 0.08333333333333333, 0.5833333333333334, 0.08333333333333333, 0.08333333333333333 ]
[ [ 1.75761501, 0.37320943, -0.10764949 ], [ 0.37320944, 0.68074233, -0.7447473 ], [ -0.10764951, -0.74474719, 2.02270195 ] ]
-560.289465
[ 0, 0, 0, 0, 0, 0, 0, 0, 0.007, 0.007, 0.007, 0.007, 0.007, 0.007, 0.007, 0.007, 0.011, 0.014, 0.014, 0.011, 0.014, 0.011, 0.011, 0.014, 0.011, 0.011, 0.014, 0.014, 0.011, 0.014, 0.014, 0.011, 0.388, 0.388, 0.388, 0.388, 0.388, 0.388, 0.388, 0.388, 0.01, 0.008, 0.102, 0.047, 0.102, 0.102, 0.064, 0.047, 0.011, 0.047, 0.011, 0.047, 0.008, 0.102, 0.01, 0.065, 0.008, 0.064, 0.01, 0.01, 0.064, 0.008, 0.047, 0.01, 0.065, 0.011, 0.011, 0.064, 0.011, 0.008, 0.011, 0.064, 0.064, 0.008, 0.047, 0.064, 0.102, 0.065, 0.065, 0.102, 0.064, 0.102, 0.011, 0.064, 0.065, 0.01, 0.065, 0.008, 0.047, 0.064, 0.01, 0.01, 0.102, 0.008, 0.011, 0.047 ]
[ [ 0.00001496, -0.03049028, -0.01022909 ], [ -0.01974465, -0.00420958, 0.02649929 ], [ -0.00814541, -0.00373935, 0.03178257 ], [ 0.01974465, 0.00420958, -0.02649929 ], [ -0.00001496, 0.03049028, 0.01022909 ], [ 0.01366367, -0.03344128, -0.00405006 ], [ 0.00814541, 0.00373935, -0.03178257 ], [ -0.01366367, 0.03344128, 0.00405006 ], [ -0.06849774, 0.00283742, 0.02926065 ], [ -0.01745854, -0.0069748, -0.06804613 ], [ 0.06849774, -0.00283742, -0.02926065 ], [ 0.04202373, 0.02818568, 0.03176417 ], [ 0.01745854, 0.0069748, 0.06804613 ], [ -0.04202373, -0.02818568, -0.03176417 ], [ 0.04660345, -0.03177508, 0.0131156 ], [ -0.04660345, 0.03177508, -0.0131156 ], [ -0.05910976, -0.02982052, 0.07652773 ], [ 0.01582113, 0.00180443, 0.01515969 ], [ -0.02799946, -0.00524201, -0.00383696 ], [ -0.02278255, 0.085561, 0.0677601 ], [ -0.00678794, -0.01889706, 0.02443471 ], [ 0.02042528, 0.01735471, -0.08163395 ], [ -0.02078342, 0.06733043, 0.05531113 ], [ 0.00678794, 0.01889706, -0.02443471 ], [ 0.02078342, -0.06733043, -0.05531113 ], [ -0.02042528, -0.01735471, 0.08163395 ], [ -0.01582113, -0.00180443, -0.01515969 ], [ 0.0072434, 0.02824664, -0.03363203 ], [ 0.05910976, 0.02982052, -0.07652773 ], [ 0.02799946, 0.00524201, 0.00383696 ], [ -0.0072434, -0.02824664, 0.03363203 ], [ 0.02278255, -0.085561, -0.0677601 ], [ -0.00310534, 0.01997044, 0.02034393 ], [ 0.01142059, -0.00764772, -0.02092654 ], [ 0.02186939, 0.03723982, -0.02076632 ], [ -0.0087209, 0.03729496, -0.03344426 ], [ -0.02186939, -0.03723982, 0.02076632 ], [ 0.00310534, -0.01997044, -0.02034393 ], [ 0.0087209, -0.03729496, 0.03344426 ], [ -0.01142059, 0.00764772, 0.02092654 ], [ -0.03316327, -0.00826642, -0.03059081 ], [ 0.00181026, 0.02136431, 0.00621408 ], [ -0.01411791, 0.01261521, -0.01147004 ], [ -0.02275152, 0.01731136, 0.00831831 ], [ -0.00277908, -0.01835944, -0.01896551 ], [ 0.02281062, -0.0172869, -0.00992541 ], [ -0.0450782, -0.01210109, 0.01745673 ], [ 0.01046665, 0.02262593, 0.02127965 ], [ -0.02353014, -0.02525811, -0.03526814 ], [ 0.01273609, -0.14404614, -0.03468802 ], [ 0.04505033, 0.02289652, 0.00042058 ], [ 0.01583418, -0.15523489, -0.03803795 ], [ -0.00181026, -0.02136431, -0.00621408 ], [ -0.02281062, 0.0172869, 0.00992541 ], [ -0.01115476, -0.00974233, -0.03448166 ], [ 0.01526972, 0.02359212, -0.05510828 ], [ -0.00433322, 0.02126545, 0.00720166 ], [ 0.01639362, -0.01146455, 0.03606693 ], [ 0.01115476, 0.00974233, 0.03448166 ], [ 0.03316327, 0.00826642, 0.03059081 ], [ 0.0225374, -0.04297588, -0.02187943 ], [ 0.00433322, -0.02126545, -0.00720166 ], [ 0.02275152, -0.01731136, -0.00831831 ], [ 0.04135892, -0.01072069, 0.00868198 ], [ 0.03332482, 0.01988374, -0.03970145 ], [ -0.04505033, -0.02289652, -0.00042058 ], [ -0.03905483, 0.02280017, 0.00248077 ], [ -0.00216958, -0.06021159, -0.03934469 ], [ 0.03034312, -0.02355276, 0.03634234 ], [ -0.01558627, -0.00851995, 0.01884869 ], [ 0.02353014, 0.02525811, 0.03526814 ], [ -0.0225374, 0.04297588, 0.02187943 ], [ 0.00216958, 0.06021159, 0.03934469 ], [ 0.00689181, 0.00674122, -0.02144089 ], [ -0.01583418, 0.15523489, 0.03803795 ], [ 0.01087798, 0.03627589, 0.02789421 ], [ 0.01411791, -0.01261521, 0.01147004 ], [ 0.03011196, -0.05779541, -0.0222678 ], [ -0.03011196, 0.05779541, 0.0222678 ], [ 0.02404436, 0.00666338, 0.00991327 ], [ 0.0450782, 0.01210109, -0.01745673 ], [ -0.02404436, -0.00666338, -0.00991327 ], [ -0.03034312, 0.02355276, -0.03634234 ], [ -0.01087798, -0.03627589, -0.02789421 ], [ -0.01526972, -0.02359212, 0.05510828 ], [ -0.04135892, 0.01072069, -0.00868198 ], [ -0.03332482, -0.01988374, 0.03970145 ], [ -0.00689181, -0.00674122, 0.02144089 ], [ -0.01046665, -0.02262593, -0.02127965 ], [ -0.01639362, 0.01146455, -0.03606693 ], [ -0.03482287, 0.01293781, 0.01411949 ], [ 0.03482287, -0.01293781, -0.01411949 ], [ 0.00277908, 0.01835944, 0.01896551 ], [ 0.01558627, 0.00851995, -0.01884869 ], [ 0.03905483, -0.02280017, -0.00248077 ], [ -0.01273609, 0.14404614, 0.03468802 ] ]
5.814
2.87897
pbe
true
d154dc6f5a7520a668ba5e78eac18801_88_Ca8Sb8As16Se8O56
[ "As", "Cd", "Co", "H", "O" ]
36
A5BCDE
AsCdCoHO5
As4 Cd4 Co4 H4 O20
5
[ 1, 1, 1 ]
3
[ [ 0, 0, 6.23067161 ], [ 7.66097149, 0, 0 ], [ 0, 8.82254003, 0 ] ]
mp-1195662
[ [ 4.833202953657881, 2.882615412748992, 1.5576679025 ], [ 1.0027172086578806, 1.5286546022510086, 1.5576679025 ], [ 2.827768536342119, 5.939924617251009, 4.6730037074999995 ], [ 6.658254281342119, 7.293885427748992, 4.6730037074999995 ], [ 3.830485745, 0, 3.115335805 ], [ 0, 4.411270015, 0 ], [ 3.830485745, 0, 0 ], [ 0, 4.411270015, 3.115335805 ], [ 4.821050737631868, 5.94050125846737, 1.5576679025 ], [ 0.990564992631868, 7.293308786532631, 1.5576679025 ], [ 2.8399207523681316, 2.882038771532631, 4.6730037074999995 ], [ 6.670406497368131, 1.5292312434673694, 4.6730037074999995 ], [ 5.818178807929504, 0.35217515325392984, 1.5576679025 ], [ 1.9876930629295047, 4.05909486174607, 1.5576679025 ], [ 1.8427926820704954, 8.470364876746071, 4.6730037074999995 ], [ 5.673278427070495, 4.76344516825393, 4.6730037074999995 ], [ 2.9061551369695096, 1.9279741450854475, 3.226542888016911 ], [ 6.73664088196951, 2.4832958699145533, 6.119464526983089 ], [ 4.754816353030489, 6.894565884914553, 0.11120708301691129 ], [ 0.92433060803049, 6.339244160085448, 3.0041287219830886 ], [ 4.754816353030489, 6.894565884914553, 3.0041287219830886 ], [ 0.92433060803049, 6.339244160085448, 0.11120708301691129 ], [ 2.9061551369695096, 1.9279741450854475, 6.119464526983089 ], [ 6.73664088196951, 2.4832958699145533, 3.226542888016911 ], [ 3.574236590971011, 4.746991307548781, 1.5576679025 ], [ 7.4047223359710115, 8.486818737451221, 1.5576679025 ], [ 4.086734899028988, 4.07554872245122, 4.6730037074999995 ], [ 0.2562491540289885, 0.3357212925487804, 4.6730037074999995 ], [ 6.242574411658183, 4.914962588475148, 1.5576679025 ], [ 2.4120886666581836, 8.318847456524853, 1.5576679025 ], [ 1.4183970783418165, 3.907577441524854, 4.6730037074999995 ], [ 5.248882823341816, 0.5036925734751468, 4.6730037074999995 ], [ 4.889856067655575, 0.7064127516906727, 1.5576679025 ], [ 1.0593703226555753, 3.7048572633093277, 1.5576679025 ], [ 2.7711154223444243, 8.116127278309328, 4.6730037074999995 ], [ 6.601601167344424, 5.117682766690673, 4.6730037074999995 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "Cd", "Cd", "Cd", "Cd", "Co", "Co", "Co", "Co", "As", "As", "As", "As", "H", "H", "H", "H", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2019-01-12 00:59:24
[ 0.1111111111111111, 0.1111111111111111, 0.1111111111111111, 0.1111111111111111, 0.5555555555555556 ]
[ [ -0.84773644, 0, 0 ], [ 0, 0.6563468, 0 ], [ 0, 0, 1.1127093 ] ]
-198.32153
[ 0.003, 0.003, 0.003, 0.003, 2.73, 2.729, 2.729, 2.73, 0.013, 0.013, 0.013, 0.013, 0.001, 0.001, 0.001, 0.001, 0.033, 0.033, 0.033, 0.033, 0.033, 0.033, 0.033, 0.033, 0.009, 0.009, 0.009, 0.009, 0.049, 0.049, 0.049, 0.049, 0.068, 0.068, 0.068, 0.068 ]
[ [ 0.06470296, -0.00214367, 0 ], [ 0.06470296, 0.00214367, 0 ], [ -0.06470296, 0.00214367, 0 ], [ -0.06470296, -0.00214367, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00312839, -0.00040837, 0 ], [ -0.00312839, 0.00040837, 0 ], [ 0.00312839, 0.00040837, 0 ], [ 0.00312839, -0.00040837, 0 ], [ -0.05432646, -0.03697629, 0 ], [ -0.05432646, 0.03697629, 0 ], [ 0.05432646, 0.03697629, 0 ], [ 0.05432646, -0.03697629, 0 ], [ 0.00721893, 0.00768215, 0.00732253 ], [ 0.00721893, -0.00768215, -0.00732253 ], [ -0.00721893, -0.00768215, 0.00732253 ], [ -0.00721893, 0.00768215, -0.00732253 ], [ -0.00721893, -0.00768215, -0.00732253 ], [ -0.00721893, 0.00768215, 0.00732253 ], [ 0.00721893, 0.00768215, -0.00732253 ], [ 0.00721893, -0.00768215, 0.00732253 ], [ 0.02871113, 0.03469071, 0 ], [ 0.02871113, -0.03469071, 0 ], [ -0.02871113, -0.03469071, 0 ], [ -0.02871113, 0.03469071, 0 ], [ -0.01065973, 0.01327608, 0 ], [ -0.01065973, -0.01327608, 0 ], [ 0.01065973, -0.01327608, 0 ], [ 0.01065973, 0.01327608, 0 ], [ 0.19236944, -0.12378709, 0 ], [ 0.19236944, 0.12378709, 0 ], [ -0.19236944, 0.12378709, 0 ], [ -0.19236944, -0.12378709, 0 ] ]
11.754
2.087009
pbe
true
1492b655e4c820c941c1ba4788b66dcc_62_Cd4Co4As4H4O20
[ "As", "Cd", "Cu", "H", "O" ]
36
A5BCDE
AsCdCuHO5
As4 Cd4 Cu4 H4 O20
5
[ 1, 1, 1 ]
3
[ [ 0, 0, 6.04523332 ], [ 7.43469233, 0, 0 ], [ 0, 9.27221587, 0 ] ]
mp-1195165
[ [ 4.616232659914789, 2.931254346852297, 1.51130833 ], [ 0.8988864949147889, 1.704853588147703, 1.51130833 ], [ 2.818459670085211, 6.340961523147704, 4.53392499 ], [ 6.535805835085211, 7.567362281852296, 4.53392499 ], [ 3.717346165, 0, 3.02261666 ], [ 0, 4.636107935, 0 ], [ 3.717346165, 0, 0 ], [ 0, 4.636107935, 3.02261666 ], [ 4.685793723068121, 6.111056374318101, 1.51130833 ], [ 0.9684475580681212, 7.7972674306819, 1.51130833 ], [ 2.7488986069318786, 3.161159495681899, 4.53392499 ], [ 6.466244771931879, 1.4749484393181007, 4.53392499 ], [ 5.644288384167148, 0.2801512866291322, 1.51130833 ], [ 1.9269422191671481, 4.355956648370868, 1.51130833 ], [ 1.7904039458328516, 8.992064583370867, 4.53392499 ], [ 5.507750110832851, 4.916259221629133, 4.53392499 ], [ 2.7836235270099166, 2.213260589125323, 3.0939323379283734 ], [ 6.5009696920099165, 2.422847345874677, 5.973917642071627 ], [ 4.651068802990083, 7.058955280874677, 0.0713156779283732 ], [ 0.9337226379900835, 6.849368524125323, 2.951300982071627 ], [ 4.651068802990083, 7.058955280874677, 2.951300982071627 ], [ 0.9337226379900835, 6.849368524125323, 0.0713156779283732 ], [ 2.7836235270099166, 2.213260589125323, 5.973917642071627 ], [ 6.5009696920099165, 2.422847345874677, 3.0939323379283734 ], [ 3.4514298961675065, 4.917504943831267, 1.51130833 ], [ 7.168776061167507, 8.990818861168734, 1.51130833 ], [ 3.9832624338324933, 4.354710926168734, 4.53392499 ], [ 0.2659162688324935, 0.28139700883126667, 4.53392499 ], [ 6.139614723818752, 5.073821244130773, 1.51130833 ], [ 2.422268558818753, 8.834502560869227, 1.51130833 ], [ 1.295077606181247, 4.198394625869227, 4.53392499 ], [ 5.012423771181248, 0.4377133091307726, 4.53392499 ], [ 4.708040181192564, 0.6365735956730756, 1.51130833 ], [ 0.9906940161925638, 3.9995343393269245, 1.51130833 ], [ 2.7266521488074362, 8.635642274326925, 4.53392499 ], [ 6.443998313807436, 5.272681530673075, 4.53392499 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "Cd", "Cd", "Cd", "Cd", "Cu", "Cu", "Cu", "Cu", "As", "As", "As", "As", "H", "H", "H", "H", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2019-01-12 00:35:45
[ 0.1111111111111111, 0.1111111111111111, 0.1111111111111111, 0.1111111111111111, 0.5555555555555556 ]
[ [ 4.09189756, 0, 0 ], [ 0, 5.09966953, 0 ], [ 0, 0, 1.29219446 ] ]
-188.143811
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.00433046, -0.07165261, 0 ], [ 0.00433046, 0.07165261, 0 ], [ -0.00433046, 0.07165261, 0 ], [ -0.00433046, -0.07165261, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.17563938, -0.0847944, 0 ], [ 0.17563938, 0.0847944, 0 ], [ -0.17563938, 0.0847944, 0 ], [ -0.17563938, -0.0847944, 0 ], [ 0.14200342, -0.07468433, 0 ], [ 0.14200342, 0.07468433, 0 ], [ -0.14200342, 0.07468433, 0 ], [ -0.14200342, -0.07468433, 0 ], [ 0.0218617, 0.01314932, -0.04985538 ], [ 0.0218617, -0.01314932, 0.04985538 ], [ -0.0218617, -0.01314932, -0.04985538 ], [ -0.0218617, 0.01314932, 0.04985538 ], [ -0.0218617, -0.01314932, 0.04985538 ], [ -0.0218617, 0.01314932, -0.04985538 ], [ 0.0218617, 0.01314932, 0.04985538 ], [ 0.0218617, -0.01314932, -0.04985538 ], [ -0.00531989, -0.10235466, 0 ], [ -0.00531989, 0.10235466, 0 ], [ 0.00531989, 0.10235466, 0 ], [ 0.00531989, -0.10235466, 0 ], [ -0.02031886, 0.01382453, 0 ], [ -0.02031886, -0.01382453, 0 ], [ 0.02031886, -0.01382453, 0 ], [ 0.02031886, 0.01382453, 0 ], [ -0.10577251, 0.00190786, 0 ], [ -0.10577251, -0.00190786, 0 ], [ 0.10577251, -0.00190786, 0 ], [ 0.10577251, 0.00190786, 0 ] ]
0
2.733786
pbe
true
a3fc0f9f7937bddbb53d6702e90be1ac_62_Cd4Cu4As4H4O20
[ "As", "Cl", "Cu", "O", "Pb" ]
50
A9B8C5D2E
As2Cl5CuO9Pb8
As4 Cl10 Cu2 O18 Pb16
5
[ 1, 1, 1 ]
3
[ [ 7.61926826, -0.00026008, -1.1700324 ], [ -2.62827937, 11.0207145, -4.59237661 ], [ -0.04614656, -0.0430238, 12.22497196 ] ]
mp-653930
[ [ 2.2757545946273643, 6.331378188739137, 1.9503983797485775 ], [ 2.6690877353726363, 4.646052431260863, 4.5121645702514215 ], [ 1.9891317512661004, 4.867746872286998, 0.08240310362544179 ], [ 2.3622547861351193, 8.65248075509543, 2.515001212253288 ], [ 2.9557105787338998, 6.109683747713001, 6.380159846374559 ], [ 2.582587543864881, 2.3249498649045695, 3.9475617377467107 ], [ -1.3892700708827654, 8.203073898485698, 3.2444807120282855 ], [ 4.006090463521181, 1.580409783879211, 0.4246198827120674 ], [ 1.4899534043587797, 7.242814026461767, -2.849893091027537 ], [ 5.372715793412073, 7.097437614385613, -3.363492462481874 ], [ 6.334112400882765, 2.774356721514303, 3.218082237971715 ], [ 0.9387518664788199, 9.39702083612079, 6.037943067287932 ], [ 4.795517784377667, 9.388222153014226, 5.4399873633640246 ], [ 5.835355502808235, 4.911394667140488, -0.030305518896346313 ], [ -0.890513172808236, 6.066035952859513, 6.492868468896346 ], [ 6.892494999377744, 0.5855961849023675, 6.534780994708161 ], [ 0.14932454562233455, 1.5892084669857742, 1.0225755866359754 ], [ 3.4548889256412205, 3.7346165935382323, 9.312456041027538 ], [ 1.897536098125443, 10.407450793882715, -0.8305332139705106 ], [ -1.9476526693777452, 10.391834435097634, -0.07221804470816127 ], [ -0.4278734634120737, 3.879993005614388, 9.826055412481875 ], [ 3.0473062318745567, 0.5699798261172856, 7.293096163970509 ], [ -0.0698190773422971, 7.733091765586303, -0.029437297892251007 ], [ 1.0113402257685895, 3.1006175783932646, 7.012118732726509 ], [ 1.5888753037422108, 1.021364626266095, 10.252194999451559 ], [ 5.014661407342298, 3.244338854413698, 6.492000247892251 ], [ 3.933502104231411, 7.876813041606735, -0.5495557827265081 ], [ 4.300878244887929, 5.4638537310121436, 2.9341846029257597 ], [ 0.6439640851120715, 5.513576888987857, 3.528378347074241 ], [ 3.3559670262577894, 9.956065993733906, -3.7896320494515594 ], [ 5.427422392959254, 1.0804419404089551, 9.701690633139545 ], [ -0.48258006295925426, 9.896988679591045, -3.239127683139545 ], [ 5.987933261942286, 2.642889559322403, 0.8193084814563569 ], [ 1.0069643472329564, 1.8806348721520847, 3.2217651162796077 ], [ 1.7521364632165346, 5.163403286872248, -1.6881326794969542 ], [ 1.0558843847955066, 9.09504569229696, 3.6825913001413544 ], [ 6.463730491962379, 0.6435905654534053, 4.135518878362242 ], [ 2.7675974767468112, 0.8124284400161967, 4.925532488168896 ], [ 5.471765854149979, 4.8938898192747775, -2.325115144256037 ], [ 3.888957945204494, 1.8823849277030391, 2.7799716498586453 ], [ 2.1772448532531885, 10.165002179983803, 1.5370304618311044 ], [ 3.4380079192193813, 3.8145834012112574, -0.15705147508363662 ], [ 0.5559207189334812, 3.813234406173678, 0.284132362451663 ], [ 3.1927058667834647, 5.814027333127752, 8.150695629496953 ], [ -0.5269235241499789, 6.083540800725222, 8.787678094256037 ], [ 3.937877982767044, 9.096795747847915, 3.2407978337203924 ], [ -1.043090931942286, 8.334541060677598, 5.643254468543643 ], [ 1.5068344107806189, 7.162847218788743, 6.619614425083635 ], [ -1.5188881619623795, 10.333840054546595, 2.3270440716377574 ], [ 4.388921611066519, 7.164196213826322, 6.178430587548337 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}]
[ "Cu", "Cu", "As", "As", "As", "As", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2014-03-07 10:26:07
[ 0.08, 0.2, 0.04, 0.36, 0.32 ]
[]
-252.937524
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[]
0
4.195766
pbe
true
08129843744d722e7c2f5a6d64871e8d_12_Cu2As4Pb16Cl10O18
[ "As", "Cl", "F", "O", "P" ]
44
A5B3CDE
AsCl3F5OP
As4 Cl12 F20 O4 P4
5
[ 1, 1, 1 ]
3
[ [ 6.17429431, -0.01742354, 0 ], [ -2.3450177, 7.56202628, 0 ], [ 0, 0, 20.05813373 ] ]
mp-557360
[ [ -0.1362791915539888, 1.3730507076737657, 17.592760030695803 ], [ 1.778359113446011, 5.145352077673766, 12.494440564304197 ], [ 3.9655558015539882, 6.171552032326234, 2.465373699304197 ], [ 2.0509174965539887, 2.3992506623262346, 7.563693165695804 ], [ 0.09100718887062696, 2.400364762799822, 12.239120981217702 ], [ 3.738269421129373, 5.144237977200179, 7.819012748782299 ], [ 2.0056454938706265, 6.172666132799822, 17.8480796137823 ], [ 1.823631116129373, 1.371936607200178, 2.2100541162177016 ], [ 5.177674674745956, 2.5670599541846877, 13.866119850475656 ], [ 0.4267011180728214, 2.7097961370388375, 2.5932984587940178 ], [ 0.9180186697459565, 6.356784864184688, 16.221080744524347 ], [ 1.4879371869271782, 1.0625052329611626, 12.62236532379402 ], [ 3.4025754919271773, 4.834806602961163, 17.464835271205985 ], [ -1.2815907532965576, 5.898691327201019, 9.229955631148895 ], [ 0.8512113582965577, 5.435636322798982, 19.259022496148898 ], [ 5.110867363296557, 1.6459114127989811, 10.828178098851106 ], [ -1.3483980647459568, 4.977542785815313, 6.192013879524346 ], [ 2.911257940254043, 1.1878178758153124, 3.8370529854756557 ], [ 2.978065251703442, 2.108966417201019, 0.7991112338511049 ], [ 2.3413394230728213, 6.482097507038837, 7.435768406205983 ], [ 1.269039643753252, 0.0563311871119756, 1.696143669014685 ], [ 3.183677948753252, 3.8286325571119755, 8.332923195985316 ], [ 2.5602369662467472, 7.488271552888025, 18.361990060985317 ], [ 0.6455986612467478, 3.7159701828880243, 11.725210534014685 ], [ 1.8458671065041519, 3.4012144168613556, 6.124863259423051 ], [ 1.234993223817732, 0.5710695986669359, 18.341188171656608 ], [ 1.0756555141636122, 1.0989538650130515, 6.922144188571294 ], [ 2.990293819163612, 4.871255235013051, 3.1069226764287072 ], [ 1.4515186124761164, 5.996795155438569, 10.989132988316793 ], [ 3.5316428884108797, 1.7313167789200938, 6.873606914827428 ], [ -0.72801311658912, 5.521041688920094, 3.155459950172573 ], [ 3.7605054115041523, 7.173515786861356, 3.9042036055769493 ], [ 0.8389827908363877, 2.673347504986949, 16.951211053571296 ], [ 4.292396302523883, 5.320108954561432, 0.9600661233167914 ], [ 0.6796450811822679, 3.2012317713330645, 8.312121306656607 ], [ 3.1496315288177312, 4.343370968666936, 11.746012423343394 ], [ 1.9834095034958472, 4.1433883231386455, 13.93327047057695 ], [ 0.06877119849584759, 0.3710869531386448, 16.153930124423052 ], [ 2.594283386182268, 6.973533141333065, 1.7169455583433932 ], [ 4.5572897265891195, 2.023561051079906, 16.902673779827428 ], [ -0.46311969252388385, 2.2244937854385687, 19.09806760668321 ], [ 2.3777579975238834, 1.5478075845614319, 9.06900074168321 ], [ 0.29763372158911966, 5.813285961079907, 13.184526815172573 ], [ 2.7536210958363876, 6.445648874986949, 13.135989541428707 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "As", "As", "As", "As", "P", "P", "P", "P", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "O", "O", "O", "O", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]
2014-03-06 05:15:46
[ 0.09090909090909091, 0.2727272727272727, 0.45454545454545453, 0.09090909090909091, 0.09090909090909091 ]
[]
-192.222937
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[]
0
-2.842683
pbe
true
a95719efa5ab3cbfd17d21b9f740fe4a_14_As4P4Cl12O4F20
[ "As", "Cl", "H", "O", "Pb" ]
56
A4B4C4DE
AsCl4HO4Pb4
As4 Cl16 H4 O16 Pb16
5
[ 1, 1, 1 ]
3
[ [ 13.72825474, 0, -3.06279594 ], [ 0, 8.04365074, 0 ], [ -0.01384702, 0, 10.984112 ] ]
mp-707734
[ [ 10.955453163145831, 3.6148182512861484, 6.869390489885666 ], [ 2.7520310468541687, 7.636643621286148, 6.543981570114333 ], [ 2.7589545568541687, 4.428832488713852, 1.0519255701143337 ], [ 10.962376673145831, 0.40700711871385203, 1.377334489885666 ], [ 2.746836734807145, 1.9721521016871029, 8.247042140205492 ], [ 10.960647475192856, 5.993977471687103, 5.166329919794507 ], [ 10.967570985192856, 6.071498638312898, -0.3257260802054915 ], [ 2.753760244807145, 2.0496732683128975, 2.7549861402054914 ], [ 8.038258354682574, 2.2366159964707597, 2.2652390294072444 ], [ 5.683072875317427, 6.25844136647076, 0.1640210305927561 ], [ 5.676149365317427, 5.807034743529241, 5.656077030592757 ], [ 8.031334844682574, 1.7852093735292407, 7.757295029407244 ], [ 11.17947484176038, 3.2903814596406034, -0.8159937613448767 ], [ 2.5418563882396197, 7.312206829640603, 3.2452538213448765 ], [ 2.5349328782396197, 4.753269280359397, 8.737309821344876 ], [ 11.172551331760381, 0.7314439103593968, 4.676062238655122 ], [ 0.7469968618410266, 2.089568891181716, 10.656741160151435 ], [ 12.960487348158974, 6.111394261181716, 2.7566308998485636 ], [ 12.967410858158974, 5.9540818488182845, -2.7354251001514363 ], [ 0.7539203718410267, 1.9322564788182843, 5.164685160151436 ], [ 4.558036747139898, 2.0528752847994762, -0.4277130311113932 ], [ 9.163294482860104, 6.074700654799477, 2.8569730911113926 ], [ 9.156370972860104, 5.990775455200524, 8.349029091111392 ], [ 4.551113237139898, 1.9689500852005237, 5.064342968888607 ], [ 2.987587600137536, 7.604245726581606, 0.003945503015530981 ], [ 10.733743629862463, 3.5824203565816055, 2.425314556984469 ], [ 10.726820119862463, 0.4394050134183944, 7.917370556984468 ], [ 2.980664090137536, 4.461230383418394, 5.496001503015531 ], [ 0.019880338257497, 4.497278808574778, 3.064641147214522 ], [ 13.701450891742503, 0.47545343857477845, -0.6353810872145225 ], [ 13.694527381742503, 3.546371931425222, 4.856674912785477 ], [ 0.012956828257497001, 7.568197301425222, 8.556697147214521 ], [ 5.755806755039531, 0.517889648529826, 2.4807833052297803 ], [ 7.96552447496047, 4.539715018529826, -0.05152324522978073 ], [ 7.95860096496047, 7.525761091470175, 5.440532754770219 ], [ 5.748883245039531, 3.503935721470174, 7.972839305229781 ], [ 8.102499030876942, 3.192920726322408, 5.063852605650194 ], [ 5.604985179123059, 7.214746096322409, 8.349519454349807 ], [ 5.611908689123059, 4.850730013677592, 2.8574634543498063 ], [ 8.109422540876942, 0.828904643677592, -0.4282033943498064 ], [ 9.59698416619418, 3.5448076022293065, 8.137353892959128 ], [ 4.110500043805821, 7.566632972229307, 5.276018167040871 ], [ 4.117423553805821, 4.4988431377706934, -0.21603783295912962 ], [ 9.60390767619418, 0.4770177677706936, 2.645297892959129 ], [ 12.312476409152397, 3.566128665936302, 8.105636284551682 ], [ 1.3950078008476012, 7.587954035936303, 5.307735775448316 ], [ 1.4019313108476013, 4.477522074063698, -0.18432022455168362 ], [ 12.319399919152398, 0.4556967040636978, 2.6135802845516833 ], [ 10.92959927243586, 5.415234790031418, 6.77719101139973 ], [ 2.77788493756414, 1.393409420031418, 6.636181048600269 ], [ 2.78480844756414, 2.6284159499685824, 1.1441250486002692 ], [ 10.93652278243586, 6.650241319968583, 1.2851350113997304 ], [ 2.720985086587529, 2.4278267661477733, 9.151495814627417 ], [ 10.986499123412472, 6.449652136147773, 4.261876245372582 ], [ 10.993422633412472, 5.615823973852227, -1.2301797546274185 ], [ 2.727908596587529, 1.5939986038522271, 3.6594398146274183 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}]
[ "As", "As", "As", "As", "H", "H", "H", "H", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2013-12-25 08:02:17
[ 0.07142857142857142, 0.2857142857142857, 0.07142857142857142, 0.2857142857142857, 0.2857142857142857 ]
[]
-268.056889
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[]
0
3.328436
pbe
true
30aa42c03041af01f36eafca42986d9d_14_As4H4Pb16Cl16O16
[ "S", "Zn" ]
56
AB
SZn
S1 Zn1
2
[ 1, 1, 1 ]
3
[ [ 3.835762, -0.000005, 0 ], [ -1.917885, 3.321874, 0 ], [ 0.000007, 0.000004, 87.744286 ] ]
oqmd-3498376
[ [ 1.875763169353269e-7, 1.071864668201868e-7, 2.3512499999999954 ], [ 0.0001099999999988673, 2.21465, 5.4837799999999985 ], [ 1.917729999999999, 1.1072000000000004, 8.61742 ], [ 9.37495462667505e-7, 5.3571169295286e-7, 11.751409999999984 ], [ 0.00010999999999847112, 2.21465, 14.884839999999969 ], [ 1.9177299999999988, 1.1071999999999993, 18.018809999999977 ], [ 0.0000016874720480374052, 9.6426974173566e-7, 21.152289999999972 ], [ 0.00011000000000125962, 2.2146499999999985, 24.286259999999977 ], [ 1.9177300000000008, 1.1072000000000006, 27.41979999999998 ], [ 0.000002437467779953213, 0.0000013928387314018358, 30.55340999999997 ], [ 0.00011999999999870254, 2.21465, 33.68748000000001 ], [ 1.9177300000000013, 1.1071999999999989, 36.82101000000003 ], [ 0.0000031875041982790793, 0.000001821430970445188, 39.95504000000003 ], [ 0.00012000000000048592, 2.2146499999999993, 43.08853000000002 ], [ 1.9177300000000024, 1.1071999999999993, 46.22245999999999 ], [ 0.000003937483176967214, 0.0000022499903868384077, 49.35594999999998 ], [ 0.00011000000000004398, 2.21465, 52.48951000000004 ], [ 1.917730000000002, 1.1071999999999995, 55.62357 ], [ 0.000004687480504428519, 0.000002678560288244868, 58.757090000000034 ], [ 0.00011000000000013172, 2.2146500000000007, 61.89109 ], [ 1.91773, 1.1072000000000009, 65.02456000000001 ], [ 0.00000543749937175396, 0.0000031071424981451197, 68.15849999999998 ], [ 0.000119999999999679, 2.214649999999998, 71.29109000000001 ], [ 1.9177699999999975, 1.1072300000000013, 74.42640000000003 ], [ 0.00016000000000189802, 2.214669999999998, 77.55949999999997 ], [ 0.000006437480384762602, 0.000003678560219864344, 80.69315999999998 ], [ 1.9177700000000009, 1.1072299999999995, 83.82722000000003 ], [ 0.0001600000000002483, 2.2146700000000004, 86.95985999999999 ], [ 0, 0, 0 ], [ 0.00014999999999901483, 2.2146699999999995, 3.1335799999999985 ], [ 1.9177600000000012, 1.1072200000000003, 6.2677 ], [ 7.50015676234461e-7, 4.28580386419692e-7, 9.401369999999991 ], [ 0.00015000000000159482, 2.2146699999999986, 12.53509999999999 ], [ 1.9177600000000004, 1.1072199999999988, 15.668570000000004 ], [ 0.000001500064858924261, 8.57179919385292e-7, 18.80316 ], [ 0.00018000000000139137, 2.2146899999999996, 21.936419999999966 ], [ 1.917759999999998, 1.1072200000000003, 25.069389999999988 ], [ 0.00000225002548883924, 0.00000128572885076528, 28.203840000000017 ], [ 0.00015999999999991436, 2.214669999999998, 31.33747999999996 ], [ 1.9177600000000008, 1.1072200000000003, 34.47118 ], [ 0.000002999994096481676, 0.000001714282340846672, 37.60461999999997 ], [ 0.00015999999999917713, 2.2146699999999986, 40.739189999999994 ], [ 1.9177399999999984, 1.1072100000000005, 43.87243999999997 ], [ 0.000003749963501896864, 0.0000021428362867982076, 47.00540999999999 ], [ 0.00016000000000028917, 2.214680000000001, 50.13986000000002 ], [ 1.9177600000000008, 1.107219999999999, 53.27349999999996 ], [ 0.000004500012684586664, 0.000002571435819763808, 56.40720000000001 ], [ 0.00016000000000211822, 2.214679999999999, 59.540639999999975 ], [ 1.91776, 1.1072200000000012, 62.67522999999998 ], [ 0.000005250020383093661, 0.000003000011647482092, 65.80846999999997 ], [ 0.00015999999999945696, 2.2146800000000004, 68.94145999999996 ], [ 1.9177600000000012, 1.1072199999999996, 72.07571000000002 ], [ 0.00012000000000134912, 2.214649999999999, 75.20981 ], [ 0.0000062500085760570215, 0.000003571433472032584, 78.34322000000002 ], [ 1.917730000000001, 1.1071999999999995, 81.47670000000002 ], [ 0.00012000000000011372, 2.2146499999999985, 84.6113 ] ]
[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn" ]
2024-11-01 00:00:00
[ 0.5, 0.5 ]
[ [ 9.5194, -0.02546, 0.00382 ], [ -0.02546, 9.5488, 0.00222 ], [ 0.00382, 0.00222, 8.52593 ] ]
-196.46
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.000652, 0.000376, 0.011477 ], [ -0.001706, -0.000985, -0.003576 ], [ 0.000696, 0.000402, 0.001913 ], [ 0.000527, 0.000304, -0.001436 ], [ -0.001707, -0.000985, 0.001183 ], [ 0.000704, 0.000407, -0.00011 ], [ 0.0007, 0.000404, 0.005634 ], [ -0.001694, -0.000978, -0.001972 ], [ 0.000713, 0.000411, -0.001654 ], [ 0.000587, 0.000339, 0.00341 ], [ -0.001801, -0.00104, -0.00117 ], [ 0.000728, 0.00042, 0.000496 ], [ 0.000556, 0.000321, -0.001959 ], [ -0.001898, -0.001096, 0.003815 ], [ 0.000724, 0.000418, -0.003975 ], [ 0.000594, 0.000343, -0.002677 ], [ -0.001688, -0.000975, 0.002369 ], [ 0.000745, 0.00043, -0.001674 ], [ 0.000575, 0.000332, -0.000237 ], [ -0.001703, -0.000983, -0.001916 ], [ 0.000722, 0.000417, 0.004103 ], [ 0.000571, 0.00033, -0.003902 ], [ -0.001736, -0.001002, -0.02009 ], [ 0.001725, 0.000996, 0.018749 ], [ -0.000798, -0.00046, -0.003629 ], [ -0.000573, -0.000331, -0.000335 ], [ 0.001725, 0.000996, -0.003973 ], [ -0.000806, -0.000466, -0.01346 ], [ 0.000541, 0.000312, 0.005321 ], [ -0.000475, -0.000275, 0.01732 ], [ 0.001475, 0.000851, 0.000989 ], [ -0.000498, -0.000288, -0.004474 ], [ -0.000495, -0.000286, 0.003133 ], [ 0.001587, 0.000916, -0.004341 ], [ -0.000584, -0.000337, -0.002903 ], [ -0.000628, -0.000363, -0.008131 ], [ 0.001474, 0.000851, 0.011933 ], [ -0.000507, -0.000293, -0.007467 ], [ -0.000527, -0.000304, 0.004491 ], [ 0.001631, 0.000942, -0.003996 ], [ -0.000588, -0.00034, 0.008857 ], [ -0.000488, -0.000282, -0.008267 ], [ 0.00162, 0.000935, 0.004657 ], [ -0.000516, -0.000298, -0.000194 ], [ -0.00054, -0.000312, 0.0028 ], [ 0.001584, 0.000915, -0.006141 ], [ -0.000598, -0.000345, 0.005293 ], [ -0.000507, -0.000293, 0.000322 ], [ 0.001471, 0.000849, -0.001566 ], [ -0.000519, -0.0003, -0.002947 ], [ -0.000531, -0.000306, 0.006687 ], [ 0.001652, 0.000954, -0.007172 ], [ -0.001487, -0.000858, 0.012787 ], [ 0.000472, 0.000273, -0.00657 ], [ 0.000468, 0.00027, 0.011793 ], [ -0.001616, -0.000933, -0.017618 ] ]
null
null
pbe
true
18cc8def5bd8f38a4de07245ad881408_156_Zn28S28
[ "As", "Co", "H", "O", "Sr" ]
76
A10B4C2D2E
As2Co2H4O10Sr
As8 Co8 H16 O40 Sr4
5
[ 1, 1, 1 ]
3
[ [ 7.59068315, 0.01626716, 0 ], [ -3.77384529, 8.39191861, 0 ], [ 0, 0, 13.10928804 ] ]
mp-562127
[ [ 2.878172964865912, 6.253237061597524, 11.406932150642769 ], [ 0.938664895134088, 2.154948708402475, 1.7023558893572301 ], [ 0.969754034865912, 2.0491441765975247, 8.25699990935723 ], [ 2.847083825134088, 6.359041593402475, 4.852288130642769 ], [ 3.7527346841343987, 0.0395255785503005, 9.817497702068893 ], [ 0.06410317586560174, 8.368660191449699, 3.2917903379311064 ], [ 3.795341575, 0.00813358, 6.55464402 ], [ 5.661153614134398, 4.2436184635503, 9.846434357931106 ], [ -1.844315754134398, 4.164567306449699, 3.262853682068893 ], [ -1.886922645, 4.195959305, 0 ], [ -1.886922645, 4.195959305, 6.55464402 ], [ 3.795341575, 0.00813358, 0 ], [ 6.577425194750143, 1.439337427504113, 11.370178688508064 ], [ 2.921676885249857, 2.7810226174958865, 4.815534668508064 ], [ 0.9222521515818675, 5.727207406936836, 1.5531349610839966 ], [ 0.895160974750142, 5.627163152504113, 8.293753371491935 ], [ 2.8945857084181323, 2.6809783630631636, 11.556153078916003 ], [ -2.760587334750142, 6.968848342495886, 1.7391093514919351 ], [ 6.604516371581868, 1.539381681936836, 5.001509058916002 ], [ -2.7876785115818676, 6.868804088063163, 8.107778981083996 ], [ 2.610621766741021, 7.54194291160985, 7.667800598727584 ], [ 5.033511662984497, 1.769810893781349, 1.6400555710616949 ], [ 3.114635023258979, 5.070335743390149, 1.1131565787275832 ], [ 3.942128600958656, 3.3121421668744375, 1.6707288143105674 ], [ 5.900344170981931, 0.3335712928849452, 1.6745021917800011 ], [ 1.206216093258979, 0.8662428583901494, 5.441487441272416 ], [ -2.0835063109819316, 8.074614477115054, 11.434785848219997 ], [ -1.2166738029844963, 6.638374876218649, 11.469232468938305 ], [ 5.5569734790413445, 0.9082178781255621, 8.225372834310567 ], [ 0.2180799509819319, 4.5213970178849445, 4.880141828219998 ], [ -1.740135619041343, 7.499967891874437, 4.883915205689432 ], [ 3.598757909018069, 3.8867887521150544, 8.229146211780002 ], [ 0.7022028367410212, 3.3378500266098503, 11.996131461272416 ], [ 4.465590417015504, 2.4505491512186506, 8.194699591061694 ], [ -0.6487525570155035, 5.95763661878135, 4.9145884489383045 ], [ -0.12529074095865692, 5.096043603125562, 11.438559225689431 ], [ 3.734310367033734, 8.287229422005217, 1.8151447952384998 ], [ 0.08252749296626602, 0.1209563479947834, 11.294143244761498 ], [ 4.563499077829358, 5.989825865214267, 9.53795419516089 ], [ 4.584118898482952, 0.950541321344662, 8.172747826052953 ], [ -0.7672810384829524, 7.457644448655338, 4.936540213947045 ], [ 0.9724392896689746, 6.605692092354637, 9.724229181543585 ], [ 2.299640403693824, 4.581375547800628, 1.4683876088775696 ], [ 1.825891437033734, 4.083136537005216, 4.7394992247614995 ], [ 4.431221508518244, 5.920159766130968, 0.414565503119352 ], [ 1.059729657142066, 6.618476900543289, 0.094748034773502 ], [ 4.182223256947982, 3.8196284855520295, 11.499476251910986 ], [ -0.6941061283592583, 4.926926964944448, 8.168795375708894 ], [ -1.5000409630520186, 8.00745421055203, 8.164455808089013 ], [ 5.316878823052019, 0.40073155944796995, 4.944832231910986 ], [ -1.1552225379234784, 7.683259934411487, 11.473129598086835 ], [ -0.9359796403310261, 2.401599207354638, 9.939702878456414 ], [ 4.665527132857934, 5.99380175445671, 6.649392054773501 ], [ 4.914983181517048, 3.2698187236553378, 1.6181038060529545 ], [ -0.7102038220765211, 4.912751560588512, 4.918485578086836 ], [ 4.97206039792348, 0.7249258355885122, 1.636158441913164 ], [ 1.5171974563061763, 3.8268102221993705, 11.64090043112243 ], [ 4.988158091640742, 0.7391012399444478, 11.495136684291104 ], [ 4.752817500331026, 6.006586562645362, 3.1695851615435853 ], [ 0.39122147369382354, 0.37728266280062916, 5.08625641112243 ], [ -0.3653853969479815, 4.58855728444797, 1.609811788089013 ], [ 3.425616386306176, 8.03090310719937, 8.023031628877568 ], [ 4.52704168207652, 3.4954342094114876, 8.190802461913163 ], [ 2.757108202857934, 1.78970886945671, 13.014540005226497 ], [ 1.1617577121706417, 6.622452789785732, 2.9833101751608897 ], [ -1.1713202316407418, 7.669084530055551, 1.6141513557088942 ], [ -0.7466612178293582, 2.4183599047857323, 3.57133384483911 ], [ 2.6550801478293584, 1.7857329802142672, 10.12597786483911 ], [ 1.9909464229662663, 4.3250492329947825, 8.3697888152385 ], [ 2.844398570331026, 1.802493677645362, 3.385058858456414 ], [ 4.510943988359259, 3.481258805055552, 4.940492664291106 ], [ -0.6143836485182446, 2.488026003869032, 12.694722536880647 ], [ -0.8486892728579342, 2.4143840155432894, 6.459895985226497 ], [ -1.0981453215170478, 5.138367046344661, 11.491184233947045 ], [ 2.5228025785182444, 1.716066881130968, 6.1400785168806475 ], [ 1.2940352814817555, 6.692118888869031, 6.969209523119352 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]
[ "Sr", "Sr", "Sr", "Sr", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "As", "As", "As", "As", "As", "As", "As", "As", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2013-05-23 05:19:05
[ 0.10526315789473684, 0.10526315789473684, 0.21052631578947367, 0.5263157894736842, 0.05263157894736842 ]
[]
-444.328457
[ 0.002, 0.002, 0.002, 0.002, 2.737, 2.737, 2.735, 2.737, 2.737, 2.735, 2.738, 2.738, 0.011, 0.011, 0.01, 0.011, 0.01, 0.011, 0.01, 0.01, 0, 0.002, 0, 0.001, 0.001, 0, 0.001, 0.002, 0.001, 0.001, 0.001, 0.001, 0, 0.002, 0.002, 0.001, 0.01, 0.01, 0.034, 0.074, 0.074, 0.041, 0.01, 0.01, 0.033, 0.035, 0.041, 0.047, 0.041, 0.041, 0.053, 0.041, 0.035, 0.074, 0.053, 0.053, 0.01, 0.047, 0.041, 0.01, 0.041, 0.01, 0.053, 0.035, 0.034, 0.047, 0.034, 0.034, 0.01, 0.041, 0.047, 0.033, 0.035, 0.074, 0.033, 0.033 ]
[]
23.514
1.711769
pbe
true
e9fc1d418565b064dedc9ae22920bcea_14_Sr4Co8As8H16O40
[ "Ir", "Li", "P" ]
3
ABC
IrLiP
Li1 P1 Ir1
3
[ 1, 1, 1 ]
3
[ [ 5.11062573, -0.00696651, 0 ], [ 3.2743009, 3.92396451, 0 ], [ -4.19246352, -1.9584991, 2.16934893 ] ]
agm004318588
[ [ 0.26645846237833004, 0.12447542003345999, 0 ], [ -1.4401724798176332, -0.6727730614154201, 2.16934893 ], [ 1.1737136912885688, 0.5482974805519398, 2.16934893 ] ]
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Ir", "Li", "P" ]
2023-11-16 06:57:59
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 1.3484075, -0.22978508, -1.7e-7 ], [ -0.22978508, 1.7329537, -8e-8 ], [ -1.7e-7, -8e-8, 1.8402964 ] ]
-17.434414
[ 0, 0, 0 ]
[ [ 0.00267295, 0.00124866, 0 ], [ -0.00167853, -0.00078412, 0 ], [ -0.00099442, -0.00046454, 0 ] ]
0.000042
1.768257
pbe
true
4a41af4fe83280aaaeaae928d0b3a9e4_107_Li1P1Ir1
[ "As", "Cu", "F", "O", "S" ]
54
A12B8C4D2E
As2CuF12O8S4
As4 Cu2 F24 O16 S8
5
[ 1, 1, 1 ]
3
[ [ 7.69013167, -0.07101958, 0 ], [ -2.32204235, 8.89986789, 0 ], [ 0, 0, 13.21465667 ] ]
mp-556926
[ [ -1.161021175, 4.449933945, 6.607328335 ], [ 0, 0, 0 ], [ 0.5927442624039253, 6.963040321977708, 11.430245635983757 ], [ 1.7537654374039253, 2.513106376977708, 8.391739369016243 ], [ 4.775345057596075, 1.8658079880222918, 1.7844110340162422 ], [ 3.614323882596075, 6.3157419330222915, 4.822917300983757 ], [ 4.846671597681536, 4.8252500180010305, 9.343630997219487 ], [ 5.20377723338151, 1.4506478768595592, 6.049063270784847 ], [ 1.3253332616184899, 2.9282664881404408, 12.656391605784847 ], [ 6.007692772681536, 0.3753160730010317, 10.478354007780514 ], [ -0.6396034526815357, 8.453532236998969, 2.7363026622194857 ], [ 0.16431208661849, 7.3782004331404405, 7.165593399215152 ], [ 4.042756058381511, 5.900581821859559, 0.5582650642151531 ], [ 0.5214177223184643, 4.003598291998968, 3.8710256727805143 ], [ 0.9879083886856022, 1.5175578259534235, 12.37546306968925 ], [ 0.6363985076447036, 2.5885231919915723, 4.083590957671766 ], [ -0.1731127863143977, 5.967491770953424, 7.4465219353107495 ], [ 4.380180931314398, 7.311290484046576, 0.8391936003107491 ], [ 5.5412021063143975, 2.861356539046576, 5.768134734689251 ], [ 5.698014992717843, 0.8893403065695559, 7.275188097135265 ], [ -0.32992567271784246, 7.9395080034304435, 5.939468572864736 ], [ -0.5246226673552963, 7.038457136991572, 2.523737377328234 ], [ 4.4545577211995315, 8.502249973737687, 11.479845264035802 ], [ 0.8310955022821575, 3.4895740584304438, 0.6678597621352644 ], [ 4.731690812355297, 6.240325118008427, 9.131065712328233 ], [ -0.24748957619953033, 4.7765322812623126, 4.872516929035802 ], [ 5.615578896199532, 4.052316028737686, 8.342139740964198 ], [ 4.536993817717843, 5.339274251569556, 12.546796907864735 ], [ 5.892711987355297, 1.7903911730084272, 10.690919292671767 ], [ 0.9135315988004694, 0.3265983362623132, 1.7348114059641977 ], [ 0.5545434718454859, 2.9886589456755326, 7.133742508683152 ], [ 1.8053938428551175, 6.517964476578729, 10.231476073966208 ], [ 0.9297923265879103, 0.9573202597988915, 8.557329588816678 ], [ 5.599318168412091, 3.421594105201108, 1.9500012538166784 ], [ -0.23122884841208943, 5.407254204798891, 11.264655416183322 ], [ 2.7634318715810453, 1.819964973937744, 7.089777610235196 ], [ 2.8084276076824786, 4.740635894396066, 5.053405360423397 ], [ 3.7656786234189554, 2.558949391062256, 0.4824492752351955 ], [ 4.438296993412091, 7.871528050201109, 4.657327081183322 ], [ 2.9664150178551174, 2.068030531578729, 9.590508931033792 ], [ 3.9694487826824782, 0.29070194939606603, 1.553922974576603 ], [ 3.5626954771448833, 2.3108838334212707, 2.983180596033793 ], [ -0.6064777031545141, 7.438592890675532, 12.688242496316848 ], [ 1.6024106965810452, 6.269898918937743, 12.732207394764805 ], [ 5.810222952178745, 1.1646368992492522, 3.0253962703783417 ], [ 2.401674302144883, 6.760817778421271, 3.624147738966207 ], [ 4.813545848154515, 5.840189364324466, 6.080914161316848 ], [ -0.44213363217874485, 7.664211410750748, 10.18926039962166 ], [ 5.974567023154514, 1.3902554193244672, 0.526414173683152 ], [ 2.5596617123175225, 4.088212415603934, 8.161251309576603 ], [ 1.3986405373175224, 8.538146360603934, 11.660733695423398 ], [ 0.7188875428212552, 3.2142774657507474, 9.63272460537834 ], [ 4.649201777178746, 5.6145708442492515, 3.5819320646216584 ], [ 2.6046574484189553, 7.008883336062255, 6.124879059764805 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
[ "Cu", "Cu", "As", "As", "As", "As", "S", "S", "S", "S", "S", "S", "S", "S", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]
2014-03-06 15:44:26
[ 0.07407407407407407, 0.037037037037037035, 0.4444444444444444, 0.2962962962962963, 0.14814814814814814 ]
[]
-269.790644
[ 0.629, 0.629, 0, 0, 0, 0, 0.009, 0.009, 0.009, 0.009, 0.009, 0.009, 0.009, 0.009, 0.059, 0.01, 0.059, 0.059, 0.059, 0.008, 0.008, 0.01, 0.06, 0.008, 0.01, 0.06, 0.06, 0.008, 0.01, 0.06, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[]
1.878
-1.530136
pbe
true
9e330f83132924604cd1dbbd7e466d0e_14_Cu2As4S8O16F24
[ "As", "Cu", "H", "O", "Pb" ]
36
A10B3C2D2E
As2Cu3H2O10Pb
As4 Cu6 H4 O20 Pb2
5
[ 1, 1, 1 ]
3
[ [ 5.13963692, 3.00239731, 0.00070582 ], [ -5.14642869, 3.01405784, 0.0030004 ], [ 1.19149692, 3.01535863, 13.63575489 ] ]
mp-721072
[ [ -2.573049630765873, 1.5256335291557332, 0.0046776084136963 ], [ 3.139648963487378, 6.021805496264488, 6.822558060269412 ], [ 5.126160276711906, 3.004446294401413, 0.0076175546593923 ], [ 0.0032829432333473948, 3.0010697187754727, 0.0100997034757884 ], [ 0.5839298726125945, 1.5250426231908478, 6.825882156902325 ], [ 3.15380428215457, 3.006690802755188, 6.80979562190034 ], [ -2.636394148192695, 4.279758389010139, 1.9454371690915306 ], [ 0.5170954744324562, 4.784264797389122, 8.756449209199179 ], [ 0.6414241094629992, 4.260897368548868, 4.881191466702083 ], [ 3.826251260424144, 4.779814907181114, 11.700263883960563 ], [ -2.792987675281222, 4.357384108514558, 4.916157290260653 ], [ 0.3787616456225061, 4.681544457500336, 11.744832077356863 ], [ 0.7821722497237356, 4.3627394752095965, 1.8854398918100264 ], [ 3.931750439876222, 4.672500182893349, 8.707712366120054 ], [ -1.0085938612205994, 1.581983412218061, 3.422988872797471 ], [ 2.1815456702546774, 7.477761732829301, 10.23535900489832 ], [ -2.832769186913629, 4.503180355610228, 5.945200979244784 ], [ -2.6351591491651645, 3.7005289507006554, 3.5580843451142568 ], [ -2.0953122432776023, 6.296592432540694, 11.973352838520658 ], [ -1.7481274225435735, 2.9486353708375534, 1.1447198698574548 ], [ -1.1268991777802624, 4.7659012643505125, 8.147116983881702 ], [ -0.25427037341394576, 2.9476204735615705, 5.710736451894518 ], [ -0.16097071891333115, 5.742630049938491, 5.140243118165455 ], [ 0.32967675655324036, 7.766064792452314, 12.28625324978364 ], [ 0.35269920886646605, 4.529595273163373, 12.764714141701955 ], [ 0.49732579145812683, 5.375170044675083, 10.368107358369828 ], [ 0.6693398107552774, 3.6691632816974753, 3.2737611311091563 ], [ 0.8265007191432362, 4.510713001841996, 0.868291784214142 ], [ 0.866168916323914, 1.2914841474740861, 1.3395122148964471 ], [ 1.3025127772243004, 3.3013363470708037, 8.485375810368206 ], [ 1.4143898634670777, 6.106180698498334, 7.939424531483999 ], [ 2.2841036108105577, 4.2823363070309375, 5.489980102652114 ], [ 2.9415096189514225, 6.093405562389025, 12.529263355135837 ], [ 3.330786173880404, 2.7358255150010815, 1.6744612309760718 ], [ 3.781813924852043, 5.375917813177151, 10.094948979621366 ], [ 3.980633095595074, 4.533154431832398, 7.686873074080099 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}]
[ "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "As", "As", "As", "As", "H", "H", "H", "H", "Pb", "Pb", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2014-02-24 06:49:21
[ 0.1111111111111111, 0.16666666666666666, 0.1111111111111111, 0.5555555555555556, 0.05555555555555555 ]
[]
-198.05149
[ 0.631, -0.558, 0.626, 0.648, 0.588, 0.597, 0.006, 0.003, 0.002, 0.006, 0.002, 0.002, 0.002, 0.002, 0, 0, 0.079, 0.021, 0.02, 0.13, 0.058, 0.011, 0.02, 0.084, 0.225, 0.01, 0.009, 0.224, 0.08, 0.02, 0.009, 0.057, 0.131, 0.019, 0.021, 0.077 ]
[]
3.862
3.423817
pbe
true
cee06a47b4798af1d4e3a013c2d5290f_1_Cu6As4H4Pb2O20
[ "As", "F", "H", "Hg", "O" ]
92
A31B6C5D2E2
As5F31H6Hg2O2
As10 F62 H12 Hg4 O4
5
[ 1, 1, 1 ]
3
[ [ 9.76501494, 0, -3.5729212 ], [ 0, 11.12338099, 0 ], [ -0.05664016, 0, 11.54735089 ] ]
mp-1201277
[ [ 6.2663398723130355, 3.9569371158779942, 3.876102085243486 ], [ 8.324542377686965, 9.518627610877994, 2.311867004756514 ], [ 3.442034907686965, 7.166443874122004, 4.0983276047565145 ], [ 1.3838324023130348, 1.604753379122005, 5.662562685243486 ], [ 4.85418739, 0, 3.9872148450000005 ], [ -0.02832008, 5.561690495, 5.773675445 ], [ 9.24938035191844, 2.012146095542656, 5.779552359917539 ], [ 5.341501898081561, 7.573836590542657, 0.4084167300824615 ], [ 0.4589944280815616, 9.111234894457343, 2.1948773300824613 ], [ 4.366872881918439, 3.5495443994573437, 7.566012959917539 ], [ 7.23190063638022, 1.984304384158496, 0.1325008450264349 ], [ 7.358981613619781, 7.545994879158495, 6.055468244973565 ], [ 2.47647414361978, 9.139076605841504, 7.841928844973565 ], [ 2.3493931663802194, 3.5773861108415037, 1.918961445026435 ], [ 5.423803575952299, 10.241192095244074, 8.261137762724307 ], [ 9.167078674047701, 4.679501600244074, -2.073168672724307 ], [ 4.284571204047703, 0.8821888947559258, -0.286708072724307 ], [ 0.541296105952298, 6.443879389755925, 10.047598362724306 ], [ 6.906094126161722, 10.30545431436712, 7.606215067155626 ], [ 7.6847881238382785, 4.743763819367122, -1.418245977155624 ], [ 2.802280653838278, 0.817926675632878, 0.36821462284437634 ], [ 2.023586656161722, 6.379617170632878, 9.392675667155626 ], [ 6.094339585490351, 0.5802547288252667, 7.9867477895292 ], [ 8.496542664509649, 6.141945223825266, -1.7987786995291994 ], [ 3.6140351945096496, 10.543126261174733, -0.012318099529199156 ], [ 1.2118321154903509, 4.981435766174733, 9.7732083895292 ], [ 6.29300153656788, 10.767481963663975, 8.253530518232928 ], [ 8.29788071343212, 5.205791468663975, -2.065561428232929 ], [ 3.4153732434321205, 0.3558990263360242, -0.2791008282329288 ], [ 1.4104940665678796, 5.917589521336025, 10.03999111823293 ], [ 4.85418739, 5.561690495, 3.9872148450000005 ], [ -0.02832008, 0, 5.773675445 ], [ 5.329910169414879, 1.7059775921705338, 4.168638424768028 ], [ 9.260972080585121, 7.267668087170533, 2.0193306652319727 ], [ 4.37846461058512, 9.417403397829466, 3.8057912652319725 ], [ 0.4474026994148796, 3.855712902829466, 5.955099024768028 ], [ 6.550074380429297, 10.693946404277185, 3.595543628665176 ], [ 8.040807869570703, 5.132255909277185, 2.592425461334824 ], [ 3.158300399570702, 0.4294345857228152, 4.378886061334825 ], [ 1.6675669104292978, 5.9911250807228145, 5.382004228665176 ], [ 5.186684934519618, 10.879780503592338, 5.684388837837324 ], [ 9.404197315480385, 5.318090008592338, 0.5035802521626764 ], [ 4.521689845480383, 0.24360048640766138, 2.2900408521626767 ], [ 0.3041774645196166, 5.805290981407661, 7.470849437837324 ], [ 8.09215955529314, 2.7769827646850325, 4.528384359806688 ], [ 6.49872269470686, 8.338673259685033, 1.6595847301933113 ], [ 1.61621522470686, 8.346398225314967, 3.446045330193311 ], [ 3.20965208529314, 2.7847077303149677, 6.314844959806689 ], [ -0.0465644741578098, 3.6810416725068267, 9.788364206313005 ], [ 4.8724317841578095, 9.242732167506826, -0.027473916313005997 ], [ 9.75493925415781, 7.442339317493173, -1.8139345163130058 ], [ 4.83594299584219, 1.880648822493173, 8.001903606313006 ], [ 0.6503964182053426, 1.346842440603089, 10.458783643308303 ], [ 4.1754708917946575, 6.9085329356030885, -0.6978933533083028 ], [ 9.057978361794657, 9.77653854939691, -2.4843539533083026 ], [ 5.532903888205343, 4.214848054396911, 8.672323043308303 ], [ 8.729622213105262, 0.44647326948948723, 5.2036022608642325 ], [ 5.861260036894738, 6.008163764489487, 0.9843668291357672 ], [ 0.9787525668947376, 10.676907720510512, 2.7708274291357675 ], [ 3.8471147431052626, 5.115217225510513, 6.990062860864232 ], [ 7.9685337672048275, 2.0505423382129875, 6.9730164593264305 ], [ 6.622348482795172, 7.612232833212987, -0.7850473693264295 ], [ 1.7398410127951724, 9.072838651787013, 1.0014132306735704 ], [ 3.086026297204828, 3.5111481567870118, 8.75947705932643 ], [ 0.7042493409682824, 2.0726450524091673, 8.046134840807527 ], [ 4.121617969031718, 7.634335547409166, 1.7147554491924728 ], [ 9.004125439031718, 9.050735937590833, -0.07170515080752704 ], [ 5.586756810968283, 3.4890454425908324, 6.259674240807527 ], [ 6.803209038950749, 2.4608504927911174, 1.8021267178957028 ], [ 7.787673211049251, 8.022540987791118, 4.385842372104298 ], [ 2.9051657410492515, 8.662530497208882, 6.172302972104298 ], [ 1.9207015689507494, 3.100840002208882, 3.588587317895703 ], [ 7.089653627954112, 3.7068023105415677, -0.3259277407274008 ], [ 7.501228622045889, 9.268492805541568, 6.513896830727402 ], [ 2.618721152045888, 7.416578679458431, 8.300357430727402 ], [ 2.207146157954112, 1.854888184458432, 1.460532859272599 ], [ 5.476556842160581, 1.8243717448814165, -0.2554144142764154 ], [ 9.114325407839418, 7.386062239881416, 6.443383504276415 ], [ 4.231817937839419, 9.299009245118583, 8.229844104276417 ], [ 0.5940493721605811, 3.7373187501185834, 1.5310461857235846 ], [ 7.632653478257691, 1.5553199616643458, -1.508506020498173 ], [ 6.958228771742309, 7.117010456664346, 7.696475110498173 ], [ 2.075721301742309, 9.568061028335654, 9.482935710498174 ], [ 2.7501460082576914, 4.006370533335653, 0.2779545795018272 ], [ 7.255838314150494, 0.2915018806015677, 0.644635395685921 ], [ 7.335043935849507, 5.853192375601568, 5.543333694314079 ], [ 2.4525364658495072, 10.831879109398432, 7.329794294314079 ], [ 2.373330844150493, 5.270188614398432, 2.431095995685921 ], [ 8.940583642124063, 2.1957943392594648, 0.5180401727633863 ], [ 5.650298607875939, 7.757484834259464, 5.6699289172366125 ], [ 0.767791137875938, 8.927586650740535, 7.456389517236613 ], [ 4.058076172124062, 3.365896155740535, 2.304500772763386 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
[ "Hg", "Hg", "Hg", "Hg", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "O", "O", "O", "O", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]
2019-01-12 05:31:35
[ 0.10869565217391304, 0.6739130434782609, 0.13043478260869565, 0.043478260869565216, 0.043478260869565216 ]
[ [ 1.00221962, 0, -0.36404311 ], [ 0, 1.28326842, 0 ], [ -0.36404319, 0, 1.85175022 ] ]
-393.383489
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.00201263, 0.03815928, 0.02968376 ], [ -0.00201263, 0.03815928, -0.02968376 ], [ -0.00201263, -0.03815928, -0.02968376 ], [ 0.00201263, -0.03815928, 0.02968376 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00294103, -0.00556882, -0.05516174 ], [ -0.00294103, -0.00556882, 0.05516174 ], [ -0.00294103, 0.00556882, 0.05516174 ], [ 0.00294103, 0.00556882, -0.05516174 ], [ 0.0521, 0.08024001, 0.04759189 ], [ -0.0521, 0.08024001, -0.04759189 ], [ -0.0521, -0.08024001, -0.04759189 ], [ 0.0521, -0.08024001, 0.04759189 ], [ 0.02539869, 0.07861098, -0.05200684 ], [ -0.02539869, 0.07861098, 0.05200684 ], [ -0.02539869, -0.07861098, 0.05200684 ], [ 0.02539869, -0.07861098, -0.05200684 ], [ 0.02538618, -0.01204456, -0.0670868 ], [ -0.02538618, -0.01204456, 0.0670868 ], [ -0.02538618, 0.01204456, 0.0670868 ], [ 0.02538618, 0.01204456, -0.0670868 ], [ 0.01941326, 0.03108797, -0.02812671 ], [ -0.01941326, 0.03108797, 0.02812671 ], [ -0.01941326, -0.03108797, 0.02812671 ], [ 0.01941326, -0.03108797, -0.02812671 ], [ -0.15240979, -0.05693026, 0.10422149 ], [ 0.15240979, -0.05693026, -0.10422149 ], [ 0.15240979, 0.05693026, -0.10422149 ], [ -0.15240979, 0.05693026, 0.10422149 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00446444, -0.00436995, 0.00756313 ], [ 0.00446444, -0.00436995, -0.00756313 ], [ 0.00446444, 0.00436995, -0.00756313 ], [ -0.00446444, 0.00436995, 0.00756313 ], [ -0.02488125, 0.01113138, 0.0087227 ], [ 0.02488125, 0.01113138, -0.0087227 ], [ 0.02488125, -0.01113138, -0.0087227 ], [ -0.02488125, -0.01113138, 0.0087227 ], [ -0.01732063, -0.0159618, 0.00567111 ], [ 0.01732063, -0.0159618, -0.00567111 ], [ 0.01732063, 0.0159618, -0.00567111 ], [ -0.01732063, 0.0159618, 0.00567111 ], [ 0.0058408, -0.00115882, -0.01858523 ], [ -0.0058408, -0.00115882, 0.01858523 ], [ -0.0058408, 0.00115882, 0.01858523 ], [ 0.0058408, 0.00115882, -0.01858523 ], [ -0.01599372, -0.00925643, 0.02401206 ], [ 0.01599372, -0.00925643, -0.02401206 ], [ 0.01599372, 0.00925643, -0.02401206 ], [ -0.01599372, 0.00925643, 0.02401206 ], [ -0.02952999, 0.00285532, 0.01269644 ], [ 0.02952999, 0.00285532, -0.01269644 ], [ 0.02952999, -0.00285532, -0.01269644 ], [ -0.02952999, -0.00285532, 0.01269644 ], [ 0.00897313, 0.01321653, 0.04436972 ], [ -0.00897313, 0.01321653, -0.04436972 ], [ -0.00897313, -0.01321653, -0.04436972 ], [ 0.00897313, -0.01321653, 0.04436972 ], [ 0.03103578, 0.00884019, -0.00692207 ], [ -0.03103578, 0.00884019, 0.00692207 ], [ -0.03103578, -0.00884019, 0.00692207 ], [ 0.03103578, -0.00884019, -0.00692207 ], [ 0.06224324, -0.01038226, 0.00806261 ], [ -0.06224324, -0.01038226, -0.00806261 ], [ -0.06224324, 0.01038226, -0.00806261 ], [ 0.06224324, 0.01038226, 0.00806261 ], [ -0.01389174, -0.03198762, -0.03648708 ], [ 0.01389174, -0.03198762, 0.03648708 ], [ 0.01389174, 0.03198762, 0.03648708 ], [ -0.01389174, 0.03198762, -0.03648708 ], [ -0.02706516, -0.01256546, 0.01408376 ], [ 0.02706516, -0.01256546, -0.01408376 ], [ 0.02706516, 0.01256546, -0.01408376 ], [ -0.02706516, 0.01256546, 0.01408376 ], [ 0.02121375, 0.04445877, -0.01450688 ], [ -0.02121375, 0.04445877, 0.01450688 ], [ -0.02121375, -0.04445877, 0.01450688 ], [ 0.02121375, -0.04445877, -0.01450688 ], [ -0.03432172, 0.01028922, -0.01133781 ], [ 0.03432172, 0.01028922, 0.01133781 ], [ 0.03432172, -0.01028922, 0.01133781 ], [ -0.03432172, -0.01028922, -0.01133781 ], [ -0.06223013, -0.03174267, -0.02559149 ], [ 0.06223013, -0.03174267, 0.02559149 ], [ 0.06223013, 0.03174267, 0.02559149 ], [ -0.06223013, 0.03174267, -0.02559149 ], [ 0.01434033, 0.0002956, 0.00501585 ], [ -0.01434033, 0.0002956, -0.00501585 ], [ -0.01434033, -0.0002956, -0.00501585 ], [ 0.01434033, -0.0002956, 0.00501585 ] ]
0
-3.428665
pbe
true
983502b84919042b7e70060b0a5044d3_14_Hg4As10H12O4F62
[ "Sb", "Sc" ]
8
A3B
SbSc3
Sc6 Sb2
2
[ 1, 1, 1 ]
3
[ [ 6.39623732, 0, 0 ], [ -3.19811866, 5.53930401, 0 ], [ 0, 0, 5.06694505 ] ]
agm003262044
[ [ -3.198118694153908e-8, 3.692869358464347, 1.2667362625 ], [ 3.198118691981187, 1.8464346515356533, 3.8002087875 ], [ 3.1981186919811866, 3.68025270729293, 1.2667362625 ], [ 1.6099856704207036, 0.929525623657015, 1.2667362625 ], [ 4.786251713541669, 0.929525623657015, 1.2667362625 ], [ -3.198118650624647e-8, 1.85905130270707, 3.8002087875 ], [ 1.588132989579296, 4.6097783863429855, 3.8002087875 ], [ -1.5881330535416698, 4.6097783863429855, 3.8002087875 ] ]
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]
[ "Sb", "Sb", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc" ]
2023-11-16 06:57:59
[ 0.25, 0.75 ]
[ [ 2.8677576, 0, 0 ], [ 0, 2.8677576, 0 ], [ 0, 0, 2.7716274 ] ]
-50.243674
[ 0, 0, -0.002, -0.002, -0.002, -0.002, -0.002, -0.002 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00297311, 0 ], [ 0.00257479, 0.00148656, 0 ], [ -0.00257479, 0.00148656, 0 ], [ 0, 0.00297311, 0 ], [ -0.00257479, -0.00148656, 0 ], [ 0.00257479, -0.00148656, 0 ] ]
-0.014905
12.816937
pbe
true
73efbfc3aaa197d222f2cb3260b9f423_194_Sc6Sb2
[ "Sb", "Si" ]
4
AB
SbSi
Si2 Sb2
2
[ 1, 1, 1 ]
3
[ [ 4.82197658, 0.06497757, 0.04855345 ], [ 1.96668448, 4.40316163, 0.04855345 ], [ 1.96668448, 1.29442609, 4.20887763 ] ]
agm004019904
[ [ 3.206928889667041, 2.110726186952243, 1.5772063049514267 ], [ 5.5484166503329595, 3.651839103047757, 2.7287782250485733 ], [ 0.9740688762228127, 0.641109533661065, 0.4790588210376807 ], [ 7.781276663777187, 5.121455756338935, 3.826925708962319 ] ]
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "Sb", "Sb", "Si", "Si" ]
2023-11-16 06:57:59
[ 0.5, 0.5 ]
[ [ 0.22131301, -0.00169781, -0.00126866 ], [ -0.00169781, 0.22277512, -0.00083501 ], [ -0.00126866, -0.00083501, 0.22326864 ] ]
-16.670351
[ 0, 0, 0, 0 ]
[ [ -0.00035529, -0.00023384, -0.00017474 ], [ 0.00035529, 0.00023384, 0.00017474 ], [ 0.00168259, 0.00110744, 0.00082752 ], [ -0.00168259, -0.00110744, -0.00082752 ] ]
0.000001
2.1816
pbe
true
b3c1c8fc724af3bcefcd90f7cee537c0_166_Si2Sb2
[ "As", "F", "O", "S", "Zn" ]
108
A12B8C4D2E
As2F12O8S4Zn
As8 F48 O32 S16 Zn4
5
[ 1, 1, 1 ]
3
[ [ 8.70979813, 0, -1.39176644 ], [ 0, 14.04805719, 0 ], [ 0.06635791, 0, 15.34261011 ] ]
mp-1201031
[ [ 6.795810214528397, 11.42123612206427, 10.550266598350778 ], [ 2.0135247804716014, 4.39720752706427, 11.071882126649223 ], [ 1.9803458254716015, 2.6268210679357296, 3.4005770716492236 ], [ 6.762631259528398, 9.65084966293573, 2.878961543350777 ], [ 8.427727872029168, 9.09093414030532, 8.004836670304886 ], [ 0.381607122970833, 2.0669055453053216, 13.617312054695116 ], [ 0.348428167970833, 4.957123049694679, 5.946006999695115 ], [ 8.394548917029168, 11.981151644694679, 0.33353161530488507 ], [ 5.18983857905577, 8.622973968987498, 12.509417158701341 ], [ 3.619496415944228, 1.5989453739874993, 9.112731566298658 ], [ 3.5863174609442283, 5.425083221012501, 1.4414265112986593 ], [ 5.156659624055771, 12.4491118160125, 4.838112103701342 ], [ 5.503445875433122, 13.69453277351306, 12.846773593830715 ], [ 3.305889119566878, 6.670504178513061, 8.775375131169287 ], [ 3.272710164566878, 0.3535244164869384, 1.104070076169287 ], [ 5.470266920433121, 7.377553011486938, 5.175468538830713 ], [ 7.950414251092029, 13.611385694539177, 7.998696231595304 ], [ 0.8589207439079699, 6.587357099539177, 13.623452493404699 ], [ 0.8257417889079699, 0.4366714954608228, 5.952147438404697 ], [ 7.91723529609203, 7.460700090460823, 0.3273911765953039 ], [ 1.401738958946719, 11.631176610337366, 12.706315165361321 ], [ 7.40759603605328, 4.607148015337366, 8.915833559638681 ], [ 7.37441708105328, 2.4168805796626343, 1.244528504638681 ], [ 1.3685600039467192, 9.440909174662634, 5.03501011036132 ], [ 3.7405486343187815, 11.225999454290804, 8.799807011646484 ], [ 5.068786360681218, 4.201970859290803, 12.822341713353516 ], [ 5.035607405681218, 2.822057735709196, 5.151036658353515 ], [ 3.7073696793187816, 9.846086330709197, 1.1285019566464847 ], [ 6.277497940188602, 13.005711997146069, 11.812328564844748 ], [ 2.5318370548113966, 5.98168340214607, 9.809820160155255 ], [ 2.4986580998113967, 1.0423451928539307, 2.1385151051552547 ], [ 6.2443189851886025, 8.06637378785393, 4.141023509844745 ], [ 4.260943081528093, 13.092232436092988, 13.253906608982915 ], [ 4.548391913471906, 6.068203841092988, 8.368242116017088 ], [ 4.515212958471905, 0.9558247539070116, 0.6969370610170869 ], [ 4.227764126528093, 7.979853348907011, 5.582601553982913 ], [ 7.394940596082739, 12.971377983451422, 9.192179050647365 ], [ 1.4143943989172605, 5.947349388451421, 12.429969674352636 ], [ 1.3812154439172606, 1.0766792065485782, 4.7586646193526345 ], [ 7.3617616410827384, 8.100707801548579, 1.5208739956473654 ], [ 7.649799548753265, 0.958904930926491, 7.823887273528205 ], [ 1.1595354462467342, 7.982933525926491, 13.798261451471795 ], [ 1.126356491246734, 13.089152259073508, 6.126956396471796 ], [ 7.6166205937532645, 6.065123664073509, 0.15258221852820442 ], [ 8.674323208029962, 11.391399453398428, 11.480327137454976 ], [ 0.1350117869700366, 4.367370858398429, 10.141821587545024 ], [ 0.10183283197003659, 2.656657736601571, 2.4705165325450245 ], [ 8.641144253029962, 9.68068633160157, 3.8090220824549754 ], [ 1.8492148000575868, 12.042563148142479, 11.399995126971508 ], [ 6.960120194942412, 5.018534553142479, 10.222153598028493 ], [ 6.926941239942412, 2.0054940418575207, 2.5508485430284926 ], [ 1.8160358450575869, 9.02952263685752, 3.728690071971508 ], [ 4.887078332584037, 11.457248316670833, 9.681786450816706 ], [ 3.9222566624159625, 4.433219721670835, 11.940362274183293 ], [ 3.889077707415962, 2.5908088733291645, 4.269057219183295 ], [ 4.853899377584036, 9.614837468329165, 2.010481395816706 ], [ 3.651831986917696, 9.950170072196768, 8.146626418304862 ], [ 5.157503008082304, 2.926141477196769, 13.475522306695138 ], [ 5.1243240530823035, 4.09788711780323, 5.804217251695137 ], [ 3.6186530319176957, 11.121915712803231, 0.4753213633048625 ], [ 7.381586218724456, 9.904174485267559, 9.30986542053942 ], [ 1.427748776275543, 2.8801458902675585, 12.312283304460582 ], [ 1.3945698212755429, 4.143882704732442, 4.640978249460582 ], [ 7.348407263724456, 11.16791129973244, 1.638560365539419 ], [ 0.7046143337252155, 8.335996885176453, 8.156700500889032 ], [ 8.104720661274783, 1.3119682901764536, 13.465448224110968 ], [ 8.071541706274784, 5.712060304823546, 5.794143169110968 ], [ 0.6714353787252155, 12.736088899823546, 0.48539544588903205 ], [ 6.987964008820899, 9.043516889988483, 6.987582258341222 ], [ 1.8213709861790994, 2.019488294988483, 14.63456646665878 ], [ 1.7881920311790993, 5.004540300011517, 6.963261411658778 ], [ 6.954785053820899, 12.028568895011515, -0.6837227966587787 ], [ 0.10414835577661459, 10.705156214564658, 8.796177054837598 ], [ 8.705186639223383, 3.681127619564658, 12.825971670162403 ], [ 8.672007684223384, 3.342900975435342, 5.154666615162402 ], [ 0.0709694007766146, 10.366929570435342, 1.1248719998375987 ], [ 1.076964807565801, 9.1800394217752, 10.516486528101618 ], [ 7.732370187434199, 2.1560108267752005, 11.105662196898383 ], [ 7.699191232434199, 4.868017768224799, 3.4343571418983814 ], [ 1.043785852565801, 11.8920463632248, 2.845181473101619 ], [ 7.9698689976996, 7.537406275693663, 8.704735085010647 ], [ 0.8394659973003993, 0.5133776806936642, 12.917413639989356 ], [ 0.8062870423003993, 6.5106509143063365, 5.246108584989354 ], [ 7.936690042699601, 13.534679509306336, 1.0334300300106447 ], [ 6.240106239330036, 10.049416927113253, 11.98398847684692 ], [ 2.5692287556699624, 3.025388332113253, 9.638160248153081 ], [ 2.5360498006699626, 3.998640262886747, 1.9668551931530815 ], [ 6.206927284330036, 11.022668857886748, 4.31268342184692 ], [ 4.200339909216524, 7.267298660878658, 13.015308698767537 ], [ 4.608995085783476, 0.2432700658786581, 8.606840026232465 ], [ 4.575816130783475, 6.780758529121342, 0.9355349712324634 ], [ 4.1671609542165235, 13.804787124121342, 5.344003643767538 ], [ 4.8156423559981345, 8.345409926377185, 10.806137620823986 ], [ 3.9936926390018646, 1.3213813313771852, 10.816011104176015 ], [ 3.9605136840018647, 5.702647263622815, 3.1447060491760146 ], [ 4.782463400998135, 12.726675858622814, 3.1348325658239857 ], [ 6.62155594673932, 7.597434607430537, 12.377843351681063 ], [ 2.18777904826068, 0.5734060124305373, 9.244305373318937 ], [ 2.1546000932606795, 6.450622582569462, 1.5730003183189367 ], [ 6.588376991739319, 13.474651177569463, 4.706538296681064 ], [ 5.643314591629744, 8.98801428035594, 14.184024136084037 ], [ 3.1660204033702564, 1.9639856853559403, 7.438124588915965 ], [ 3.132841448370256, 5.06004290964406, -0.2331804660840362 ], [ 5.610135636629743, 12.08407150464406, 6.512719081084036 ], [ 3.8398666892583533, 9.746447394516538, 12.639318069407945 ], [ 4.969468305741647, 2.7224187995165394, 8.982830655592057 ], [ 4.936289350741647, 4.3016097954834605, 1.3115256005920566 ], [ 3.806687734258353, 11.32563839048346, 4.968013014407944 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "Zn", "Zn", "Zn", "Zn", "As", "As", "As", "As", "As", "As", "As", "As", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]
2019-01-12 05:19:33
[ 0.07407407407407407, 0.4444444444444444, 0.2962962962962963, 0.14814814814814814, 0.037037037037037035 ]
[ [ 0.64407469, 0, 0.00319106 ], [ 0, 0.84799796, 0 ], [ 0.00319109, 0, 0.03490992 ] ]
-536.754424
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.01296298, 0.06591087, -0.07208445 ], [ 0.01296298, 0.06591087, 0.07208445 ], [ 0.01296298, -0.06591087, 0.07208445 ], [ -0.01296298, -0.06591087, -0.07208445 ], [ 0.00068256, -0.01714417, -0.00444547 ], [ -0.00068256, -0.01714417, 0.00444547 ], [ -0.00068256, 0.01714417, 0.00444547 ], [ 0.00068256, 0.01714417, -0.00444547 ], [ -0.00448585, -0.01178643, -0.00164476 ], [ 0.00448585, -0.01178643, 0.00164476 ], [ 0.00448585, 0.01178643, 0.00164476 ], [ -0.00448585, 0.01178643, -0.00164476 ], [ -0.06623452, -0.00588082, 0.06264426 ], [ 0.06623452, -0.00588082, -0.06264426 ], [ 0.06623452, 0.00588082, -0.06264426 ], [ -0.06623452, 0.00588082, 0.06264426 ], [ -0.04117102, -0.05958771, -0.01022106 ], [ 0.04117102, -0.05958771, 0.01022106 ], [ 0.04117102, 0.05958771, 0.01022106 ], [ -0.04117102, 0.05958771, -0.01022106 ], [ 0.149603, 0.0811017, -0.12415235 ], [ -0.149603, 0.0811017, 0.12415235 ], [ -0.149603, -0.0811017, 0.12415235 ], [ 0.149603, -0.0811017, -0.12415235 ], [ 0.05437583, 0.06494291, 0.00217813 ], [ -0.05437583, 0.06494291, -0.00217813 ], [ -0.05437583, -0.06494291, -0.00217813 ], [ 0.05437583, -0.06494291, 0.00217813 ], [ 0.045693, 0.01159816, -0.01912421 ], [ -0.045693, 0.01159816, 0.01912421 ], [ -0.045693, -0.01159816, 0.01912421 ], [ 0.045693, -0.01159816, -0.01912421 ], [ 0.03584296, 0.00381691, -0.01815911 ], [ -0.03584296, 0.00381691, 0.01815911 ], [ -0.03584296, -0.00381691, 0.01815911 ], [ 0.03584296, -0.00381691, -0.01815911 ], [ 0.00584419, -0.01900225, 0.00574124 ], [ -0.00584419, -0.01900225, -0.00574124 ], [ -0.00584419, 0.01900225, -0.00574124 ], [ 0.00584419, 0.01900225, 0.00574124 ], [ -0.0036536, 0.00492756, -0.00136904 ], [ 0.0036536, 0.00492756, 0.00136904 ], [ 0.0036536, -0.00492756, 0.00136904 ], [ -0.0036536, -0.00492756, -0.00136904 ], [ -0.05252823, -0.0367055, 0.0523094 ], [ 0.05252823, -0.0367055, -0.0523094 ], [ 0.05252823, 0.0367055, -0.0523094 ], [ -0.05252823, 0.0367055, 0.0523094 ], [ -0.04079022, -0.04008259, 0.09018817 ], [ 0.04079022, -0.04008259, -0.09018817 ], [ 0.04079022, 0.04008259, -0.09018817 ], [ -0.04079022, 0.04008259, 0.09018817 ], [ -0.0204194, 0.03186793, 0.00436573 ], [ 0.0204194, 0.03186793, -0.00436573 ], [ 0.0204194, -0.03186793, -0.00436573 ], [ -0.0204194, -0.03186793, 0.00436573 ], [ 0.00152305, -0.06602788, -0.00943839 ], [ -0.00152305, -0.06602788, 0.00943839 ], [ -0.00152305, 0.06602788, 0.00943839 ], [ 0.00152305, 0.06602788, -0.00943839 ], [ -0.05934543, -0.07863635, -0.01476945 ], [ 0.05934543, -0.07863635, 0.01476945 ], [ 0.05934543, 0.07863635, 0.01476945 ], [ -0.05934543, 0.07863635, -0.01476945 ], [ 0.03174104, -0.02156362, -0.02485198 ], [ -0.03174104, -0.02156362, 0.02485198 ], [ -0.03174104, 0.02156362, 0.02485198 ], [ 0.03174104, 0.02156362, -0.02485198 ], [ -0.04934257, 0.00179079, -0.02725947 ], [ 0.04934257, 0.00179079, 0.02725947 ], [ 0.04934257, -0.00179079, 0.02725947 ], [ -0.04934257, -0.00179079, -0.02725947 ], [ 0.00695311, 0.01205307, -0.00779239 ], [ -0.00695311, 0.01205307, 0.00779239 ], [ -0.00695311, -0.01205307, 0.00779239 ], [ 0.00695311, -0.01205307, -0.00779239 ], [ 0.0343769, 0.0200669, 0.01954146 ], [ -0.0343769, 0.0200669, -0.01954146 ], [ -0.0343769, -0.0200669, -0.01954146 ], [ 0.0343769, -0.0200669, 0.01954146 ], [ -0.00775373, -0.03429215, 0.01639793 ], [ 0.00775373, -0.03429215, -0.01639793 ], [ 0.00775373, 0.03429215, -0.01639793 ], [ -0.00775373, 0.03429215, 0.01639793 ], [ 0.04366462, 0.00940095, 0.08216774 ], [ -0.04366462, 0.00940095, -0.08216774 ], [ -0.04366462, -0.00940095, -0.08216774 ], [ 0.04366462, -0.00940095, 0.08216774 ], [ -0.00923134, -0.05011164, 0.01193435 ], [ 0.00923134, -0.05011164, -0.01193435 ], [ 0.00923134, 0.05011164, -0.01193435 ], [ -0.00923134, 0.05011164, 0.01193435 ], [ -0.02589027, -0.01366983, -0.02845417 ], [ 0.02589027, -0.01366983, 0.02845417 ], [ 0.02589027, 0.01366983, 0.02845417 ], [ -0.02589027, 0.01366983, -0.02845417 ], [ 0.02713773, -0.032676, -0.02278681 ], [ -0.02713773, -0.032676, 0.02278681 ], [ -0.02713773, 0.032676, 0.02278681 ], [ 0.02713773, 0.032676, -0.02278681 ], [ 0.00539794, 0.01377377, 0.03722369 ], [ -0.00539794, 0.01377377, -0.03722369 ], [ -0.00539794, -0.01377377, -0.03722369 ], [ 0.00539794, -0.01377377, 0.03722369 ], [ -0.02379729, 0.01285105, -0.01350325 ], [ 0.02379729, 0.01285105, 0.01350325 ], [ 0.02379729, -0.01285105, 0.01350325 ], [ -0.02379729, -0.01285105, -0.01350325 ] ]
0
-2.547441
pbe
true
08bd4585d90c72d9114c3fd25906b556_14_Zn4As8S16O32F48
[ "As", "Fe", "H", "O", "Zn" ]
34
A10B2C2D2E
As2Fe2H2O10Zn
As4 Fe4 H4 O20 Zn2
5
[ 1, 1, 1 ]
3
[ [ 6.75195329, 0, 0.02529938 ], [ 0, 7.81126935, 0 ], [ -0.20751886, 0, 7.47544225 ] ]
mp-766713
[ [ -0.10375943, 0, 3.737721125 ], [ 3.375976645, 3.905634675, 0.01264969 ], [ 1.4970953629479695, 2.8337831524573964, 1.9764884745721476 ], [ 1.7751218520520309, 6.739417827457396, 1.7738823404278525 ], [ 4.76931257794797, 1.0718515225426035, 5.726859289572148 ], [ 5.0473390670520315, 4.9774861975426035, 5.524253155427854 ], [ 1.5014513929316347, 4.887585439353825, 4.735739862054255 ], [ 1.5632469620683653, 0.981950764353825, 6.490073202945745 ], [ 4.981187467931635, 6.829318585646175, 1.0106684270542554 ], [ 5.042983037068366, 2.923683910646175, 2.7650017679457446 ], [ 1.0336793860289015, 4.833179792105688, 0.3592707525214671 ], [ 2.238537828971098, 0.927545117105688, 3.391100062478533 ], [ 4.305896601028901, 6.883724232894312, 4.109641567521467 ], [ 5.510755043971098, 2.9780895578943123, 7.141470877478533 ], [ 0.10655763689111622, 0.926360928672228, 5.570378311278057 ], [ 0.22834602910025353, 4.9533758554542, 5.887343779241844 ], [ 1.4022823539110418, 3.4785604753184716, 3.78630643184808 ], [ 1.4641462751119707, 6.324230583134617, 3.7786218893513284 ], [ 1.6005520798880297, 2.4185959081346176, 7.447191175648673 ], [ 1.5656642336301676, 0.8995560111088485, 2.673548301074355 ], [ 1.6624160010889584, 7.3841951503184715, 7.439506633151921 ], [ 1.7065529813698328, 4.8051906861088485, 1.0768225139256453 ], [ 2.8363523258997465, 1.0477411804542, 5.338469285758157 ], [ 2.958140718108884, 4.831995603672228, 5.655434753721943 ], [ 3.5862937118911162, 2.979273746327772, 1.845306876278057 ], [ 3.708082104100254, 6.7635281695458, 2.162272344241844 ], [ 4.837881448630168, 3.0060786638911514, 6.423919116074355 ], [ 4.882018428911042, 0.4270741996815285, 0.0612349968480802 ], [ 4.978770196369832, 6.911713338891151, 4.827193328925645 ], [ 4.943882350111971, 5.392673441865383, 0.0535504543513281 ], [ 5.08028815488803, 1.4870387668653826, 3.722119740648672 ], [ 5.1421520760889585, 4.332708874681528, 3.71443519815192 ], [ 6.316088400899747, 2.8578934945458, 1.6133978507581561 ], [ 6.437876793108884, 6.884908421327772, 1.9303633187219431 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "Zn", "Zn", "Fe", "Fe", "Fe", "Fe", "As", "As", "As", "As", "H", "H", "H", "H", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2014-02-16 14:38:15
[ 0.11764705882352941, 0.11764705882352941, 0.11764705882352941, 0.5882352941176471, 0.058823529411764705 ]
[]
-200.731665
[ 0.008, 0.008, 4.377, 4.378, 4.378, 4.377, 0.031, 0.031, 0.031, 0.031, 0.003, 0.003, 0.003, 0.003, 0.066, 0.113, 0.108, 0.063, 0.063, 0.126, 0.108, 0.126, 0.113, 0.066, 0.066, 0.113, 0.126, 0.108, 0.126, 0.063, 0.063, 0.108, 0.113, 0.066 ]
[]
19.566
0.848245
pbe
true
1860fd773240d4f8cebcaa2dd3ef1de3_14_Zn2Fe4As4H4O20
[ "As", "H", "Hg", "O", "Zn" ]
36
A5BCDE
AsHHgO5Zn
As4 H4 Hg4 O20 Zn4
5
[ 1, 1, 1 ]
3
[ [ 6.42726829, 0, 0 ], [ 0, 7.76168441, 0 ], [ 0, 0, 8.83815627 ] ]
mp-24216
[ [ 1.6068170725, 5.748562015753697, 8.460127291520177 ], [ 4.8204512175, 2.013122394246303, 0.37802897847982264 ], [ 1.6068170725, 1.867719810753697, 4.797107113479823 ], [ 4.8204512175, 5.893964599246303, 4.041049156520177 ], [ 1.6068170725, 6.682280076347953, 8.126907765329255 ], [ 4.8204512175, 1.0794043336520471, 0.7112485046707453 ], [ 1.6068170725, 2.8014378713479533, 5.130326639670745 ], [ 4.8204512175, 4.960246538652047, 3.7078296303292553 ], [ 1.6068170725, 5.232145329050316, 3.8136082198311234 ], [ 4.8204512175, 2.529539080949684, 5.024548050168877 ], [ 1.6068170725, 1.3513031240503162, 0.6054699151688773 ], [ 4.8204512175, 6.4103812859496845, 8.232686354831124 ], [ 6.262068920141641, 4.8608784277783075, 6.321555967421396 ], [ 3.048434775141642, 2.900805982221693, 2.516600302578604 ], [ 3.3788335148583584, 0.9800362227783073, 6.935678437578605 ], [ 0.1651993698583581, 6.781648187221693, 1.9024778324213967 ], [ 0.1651993698583581, 2.900805982221693, 2.516600302578604 ], [ 3.3788335148583584, 4.8608784277783075, 6.321555967421396 ], [ 3.048434775141642, 6.781648187221693, 1.9024778324213967 ], [ 6.262068920141641, 0.9800362227783073, 6.935678437578605 ], [ 4.8204512175, 7.592121410509635, 4.766846061845407 ], [ 1.6068170725, 0.1695629994903656, 4.0713102081545935 ], [ 4.8204512175, 3.7112792055096344, 8.490388343154594 ], [ 1.6068170725, 4.050405204490366, 0.34776792684540697 ], [ 0, 3.880842205, 4.419078135 ], [ 3.213634145, 3.880842205, 4.419078135 ], [ 3.213634145, 0, 0 ], [ 0, 0, 0 ], [ 1.6068170725, 6.679845856883289, 2.8442639869750788 ], [ 4.8204512175, 1.0818385531167112, 5.9938922830249215 ], [ 1.6068170725, 2.7990036518832886, 1.5748141480249211 ], [ 4.8204512175, 4.962680758116711, 7.26334212197508 ], [ 1.6068170725, 6.883013301877281, 5.96668773097336 ], [ 4.8204512175, 0.8786711081227184, 2.871468539026641 ], [ 1.6068170725, 3.0021710968772815, 7.290546674026641 ], [ 4.8204512175, 4.759513313122718, 1.5476095959733598 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "H", "H", "H", "H", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Zn", "Zn", "Zn", "Zn", "As", "As", "As", "As", "Hg", "Hg", "Hg", "Hg" ]
2014-02-25 20:01:17
[ 0.1111111111111111, 0.1111111111111111, 0.1111111111111111, 0.5555555555555556, 0.1111111111111111 ]
[ [ 0.37579175, 0, 0 ], [ 0, 1.59948671, 0 ], [ 0, 0, 0.46203739 ] ]
-175.797102
[]
[ [ 0, -0.00381633, -0.00056072 ], [ 0, 0.00381633, 0.00056072 ], [ 0, -0.00381633, 0.00056072 ], [ 0, 0.00381633, -0.00056072 ], [ 0, 0.00101208, -0.00577074 ], [ 0, -0.00101208, 0.00577074 ], [ 0, 0.00101208, 0.00577074 ], [ 0, -0.00101208, -0.00577074 ], [ 0, -0.01765336, -0.01196294 ], [ 0, 0.01765336, 0.01196294 ], [ 0, -0.01765336, 0.01196294 ], [ 0, 0.01765336, -0.01196294 ], [ 0.00682513, 0.00782044, -0.00862203 ], [ 0.00682513, -0.00782044, 0.00862203 ], [ -0.00682513, 0.00782044, 0.00862203 ], [ -0.00682513, -0.00782044, -0.00862203 ], [ -0.00682513, -0.00782044, 0.00862203 ], [ -0.00682513, 0.00782044, -0.00862203 ], [ 0.00682513, -0.00782044, -0.00862203 ], [ 0.00682513, 0.00782044, 0.00862203 ], [ 0, 0.01936668, 0.00626422 ], [ 0, -0.01936668, -0.00626422 ], [ 0, 0.01936668, -0.00626422 ], [ 0, -0.01936668, 0.00626422 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00375382, -0.01750324 ], [ 0, 0.00375382, 0.01750324 ], [ 0, -0.00375382, 0.01750324 ], [ 0, 0.00375382, -0.01750324 ], [ 0, -0.02129861, -0.01302444 ], [ 0, 0.02129861, 0.01302444 ], [ 0, -0.02129861, 0.01302444 ], [ 0, 0.02129861, -0.01302444 ] ]
null
1.005138
pbe
true
4b49137988ed5b1fefc6624c1793ed64_62_Zn4Hg4As4H4O20