property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers string | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types string | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1006564444617876413316945 | 10065644446178764133169457407979503730662668248828211250709431345876369552075787510770982421215767214076168757459776294264769637659056557998235035678258698 | 2025-04-16T17:42:29 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -79.044364 | [
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[
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4.5430054929467... | [
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true,
true
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"O",
"Tc",
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0.08333333333333333,
0.6666666666666666,
0.16666666666666666,
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] | [81, 43, 43, 79, 8, 8, 8, 8, 8, 8, 8, 8] | 12 | 4 | 3 | [1, 1, 1] | [
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PO_1006561274452649402788655 | 10065612744526494027886555743718205815166188371959483583831694809282811074047957704331014711245395562138273997645588579838373480934049482185883309299075024 | 2025-04-16T17:41:29 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -40.725178 | [
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[
2.91490965248243,
1.68292383... | [
true,
true,
true
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"Au",
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0.5,
0.25,
0.16666666666666666,
0.08333333333333333
] | [30, 51, 51, 82, 82, 82, 79, 79, 79, 79, 79, 79] | 12 | 4 | 3 | [1, 1, 1] | [
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] | [
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PO_1006553172721949077220665 | 10065531727219490772206650281401551365377708405604942049650045066596256079735391586212117226800931712477491583881938381867489528226943127666244349957651096 | 2025-04-16T16:31:33 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -32.702976 | [
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[
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... | [
true,
true,
true
] | Cl6LiNiTl2 | Cl6LiNiTl2 | A6B2CD | [
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"Ni",
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] | [
0.6,
0.1,
0.1,
0.2
] | [3, 81, 81, 28, 17, 17, 17, 17, 17, 17] | 10 | 4 | 3 | [1, 1, 1] | [
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] | [
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PO_1006543344803652321858787 | 10065433448036523218587871695825265854462215464644278591458390839290728449615923723617269231199197262347206007683162038910869190316789970121885843673060416 | 2025-04-16T17:50:49 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -85.803537 | [
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[
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... | [
true,
true,
true
] | Al5CrMn6 | Al5CrMn6 | A6B5C | [
"Al",
"Cr",
"Mn"
] | [
0.4166666666666667,
0.08333333333333333,
0.5
] | [24, 25, 25, 25, 25, 25, 25, 13, 13, 13, 13, 13] | 12 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_033__id_agm006138305__trajectory_0__frame_21"
] | [
"alexandria_id:agm006138305"
] | data/MD/9223/MD_7643849381864197169319223.json | null | null |
PO_1006531105443464323167742 | 10065311054434643231677425354036220754291926175980775898151152567397973126081334108885810124667741080868455543673195670347866841377957488797272048522519452 | 2025-04-16T16:45:28 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -38.592792 | [
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[
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] | false | null | null | null | null | null | 0 | 0 | null | CO_9446854482956181231329174 | 944685448295618123132917477997372579201266042243624816484262479685138270771595241113617280747437818239847296559680821879439202469365442893957785191362320 | 8899847564417966179777614864885347597363610025221969312575233448559560236112999759334422558236027744737405944492733861570484108434373399395515368171995308 | [
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[
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[
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[
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4.3258248
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] | [
true,
true,
true
] | PTaTc2 | PTaTc2 | A2BC | [
"P",
"Ta",
"Tc"
] | [
0.25,
0.25,
0.5
] | [73, 43, 43, 15] | 4 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_035__id_agm004341634__trajectory_0__frame_1"
] | [
"alexandria_id:agm004341634"
] | data/MD/0678/MD_8452394700299282083730678.json | null | null |
PO_1006598267753539206574344 | 10065982677535392065743441118216074347221226283937587769412994103683809716817318508247566863014612876652754705883235428724709562799423073214671392325473717 | 2025-04-16T16:46:28 | DS_s6gf4z2hcjqy_0 | 2 | VASP | PBE | -26.122182 | [
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[
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[
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[
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[
0,
35.13453761,
0
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[
0,
0,
35.13453761
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_3751465848886868778196274 | 3751465848886868778196274973348456957746765148501928096293019847306715902993107682386771841737485599112401813906106670037976330712119806252825220399521877 | 6496337648872267749070944197721508273858036441468105924250335950169403740386296166843689848620132050527692279320801075955052875648848818031573172425662745 | [
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[
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[
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[
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[
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[
5.30282712,
3.061588665,
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] | [
true,
true,
true
] | InLuPmPu | InLuPmPu | ABCD | [
"In",
"Lu",
"Pm",
"Pu"
] | [
0.25,
0.25,
0.25,
0.25
] | [49, 71, 61, 94] | 4 | 4 | 3 | [1, 1, 1] | [
"sAlex__agm001405473_0_2__id_6959103",
"sAlex__agm001405473_1_249__id_6959106",
"sAlex__agm001405473_2_0__id_6959107",
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"alexandria_3d__file_alex_go_aae_041__id_agm001405473__trajectory_0... | null | data/MD/2589/MD_1259371331623638898652589.json | null | null |
PO_1006580507528277098593929 | 10065805075282770985939297959825923526609225898488029288008498770454026681782609609549809803823119188323409113443271100485151030781956261961218340931957452 | 2025-04-16T16:50:16 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -15.883194 | [
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[
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[
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[
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[
0,
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] | false | null | null | null | null | null | 0.025807 | 0.021046 | null | CO_3059078601182554230239059 | 3059078601182554230239059656964398919275484297644541795429239864875619903956057127520225259637676129255595766199429606323863720450110501513117722145531953 | 12430042404583110387585901042867988682754163115988059753260339179063783643779177218525482048429179750005440824077259039169335690860968211785965486834911874 | [
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[
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] | [
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[
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[
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1.189733297558932
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] | [
true,
true,
true
] | As2Se2 | AsSe | AB | [
"As",
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] | [
0.5,
0.5
] | [33, 33, 34, 34] | 4 | 2 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_002__id_agm003804912__trajectory_0__frame_17"
] | [
"alexandria_id:agm003804912"
] | data/MD/2365/MD_1035008891666155527712365.json | null | null |
PO_1006524345760709986578403 | 10065243457607099865784033130272722869155850902697953654333268396434678961810071070255996639003945386560674424824191609222036129458052588181532538310564681 | 2025-04-16T16:49:28 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -55.55084 | [
[
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[
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[
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[
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[
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0.0066... | [
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[
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[
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0.28236099
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] | false | null | null | null | null | null | 0.012381 | 0.00816 | null | CO_9851325765684013906760276 | 9851325765684013906760276614332154973171940569177708980807799239009605542916992436053907199364091962993297692654852784112088681400723354106130792493941770 | 10557262864254064887153109062555193664446822899098841279532808736825335132504928132945562728949373574484356237914423050498586768459948520680642948800109212 | [
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[
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[
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[
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0
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[
0,
... | [
true,
true,
true
] | Cu2O4Rb2Sm2 | CuO2RbSm | A2BCD | [
"Cu",
"O",
"Rb",
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] | [
0.2,
0.4,
0.2,
0.2
] | [37, 37, 62, 62, 29, 29, 8, 8, 8, 8] | 10 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aab_016__id_agm004993401__trajectory_1__frame_60"
] | [
"alexandria_id:agm004993401"
] | data/MD/1424/MD_1261864037176045640821424.json | null | null |
PO_1006545399219674507547803 | 10065453992196745075478034496228606571571442140653272749734391130206555323005975925538878535900368309842228117604952544336089580728901235238338072231985833 | 2025-04-16T17:42:29 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -19.41709 | [
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[
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[
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[
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1.7e-7
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[
2.5e-7,
1.7e-7,
0.9226303
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[
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[
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[
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[
0.8561420949999998,
2.1979352325,
1.310716145
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] | [
true,
true,
true
] | ClNi2Ru | ClNi2Ru | A2BC | [
"Cl",
"Ni",
"Ru"
] | [
0.25,
0.5,
0.25
] | [17, 28, 28, 44] | 4 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_032__id_agm003939855__trajectory_1__frame_5"
] | [
"alexandria_id:agm003939855"
] | data/MD/9974/MD_1275765919866229716399974.json | null | null |
PO_1006549236267213168855964 | 10065492362672131688559649298295311184433705499571499985444241169430831514246069470678223039017149310387245788349756481535057764409942992600851392575493599 | 2025-04-16T16:33:20 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -37.268223 | [
[
0,
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[
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[
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[
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[
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[
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[
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[
0,
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0
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[
0,
0,
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] | false | null | null | null | null | null | 0.009851 | 0.004503 | null | CO_4706002604004143772709720 | 4706002604004143772709720768642351149569521798874407560889894660222503708710633146857589847235864092359339982078985315039667478044594068010669376647644295 | 6354034111270011692402742118530234238927252407662265732542525767414673626432653474120829393565121947320137535172754517351534931812412235042462018939060604 | [
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[
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0
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[
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10.15008076
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] | [
[
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[
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[
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4.742452303712262,
1.5707106859961282
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[
4.... | [
true,
true,
true
] | Cu2I9Rb3Tl | Cu2I9Rb3Tl | A9B3C2D | [
"Cu",
"I",
"Rb",
"Tl"
] | [
0.13333333333333333,
0.6,
0.2,
0.06666666666666667
] | [37, 37, 37, 81, 29, 29, 53, 53, 53, 53, 53, 53, 53, 53, 53] | 15 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aab_045__id_agm004678235__trajectory_0__frame_11"
] | [
"alexandria_id:agm004678235"
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PO_1006546154028491894707549 | 10065461540284918947075494676709601814805422860503803949244266993681619685804514921092186462559001884640141706558128485191525710772339315113132921441671547 | 2025-04-16T17:44:43 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -80.019194 | [
[
0,
0,
0
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[
0.00313555,
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[
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[
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[
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... | [
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[
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[
0.16410652,
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0.21456383
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] | false | null | null | null | null | null | 0.020322 | 0.010201 | null | CO_2629809218439517895463621 | 2629809218439517895463621797717991127779542767901409209872867945119247035836151096694520074946757372157823557356431304776691285514474865201315162044736560 | 12058965271114270513850196019110215548182044359576987571083140982157572992994377260080759773656515926872409393065290682262216356911605132525334903370732159 | [
[
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[
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5.0307912,
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[
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[
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[
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[
4.079721922160398,
1.2388541744530432,
4.464719510082989
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[
... | [
true,
true,
true
] | La2N6NaP2 | La2N6NaP2 | A6B2C2D | [
"La",
"N",
"Na",
"P"
] | [
0.18181818181818182,
0.5454545454545454,
0.09090909090909091,
0.18181818181818182
] | [11, 57, 57, 15, 15, 7, 7, 7, 7, 7, 7] | 11 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aab_010__id_agm004573888__trajectory_1__frame_9"
] | [
"alexandria_id:agm004573888"
] | data/MD/3079/MD_2026245591641803495093079.json | null | null |
PO_1006539655748724187710689 | 10065396557487241877106894335504577684576634206182610581310397008604236833782890605487665964474614201135941648317296313096948173821705771389083563279674383 | 2025-04-16T16:32:15 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -132.058831 | [
[
0,
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0.00451944
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[
0,
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[
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[
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[
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[
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[
0,
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[
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[
0,
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[
0,
-0.31919765,
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] | false | null | null | null | null | null | 0.015387 | 0.006632 | null | CO_1175357615411019594260074 | 11753576154110195942600746162355387840612749150778130536063955459018456795774739416143357818899177070257515486598905860337632048910746664991390716073920471 | 1926861393388606973588936944729853505374058888355577657451828202948397637195405342326529778593741492408904296613675853557441357135682310978140823442322361 | [
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[
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4.83137075,
-0.0553074
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[
0,
2.98255177,
14.54100979
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] | [
[
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[
4.415521597942984e-17,
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[
3.865155377155815e-18,
3.194634010693812,
3.608377312040093
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[
5.772690218785215e-17,
8.474697791151161,
5.955954066546... | [
true,
true,
true
] | Co5Li7O12 | Co5Li7O12 | A12B7C5 | [
"Co",
"Li",
"O"
] | [
0.20833333333333334,
0.2916666666666667,
0.5
] | [3, 3, 3, 3, 3, 3, 3, 27, 27, 27, 27, 27, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8] | 24 | 3 | 3 | [1, 1, 1] | [
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] | [
"alexandria_id:agm005242108"
] | data/MD/4829/MD_3187977810936997039814829.json | null | null |
PO_1006544568976086840411901 | 1006544568976086840411901803162966059301549685552143615553240261491108310347150011307620485072919936766061183011793948082944173035431909997381028253905328 | 2025-04-16T17:45:47 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -40.38663 | [
[
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[
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[
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[
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[
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[
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0.00487249
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... | [
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[
0.11822174,
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],
[
0.08043153,
-0.23321598,
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]
] | false | null | null | null | null | null | 0.046858 | 0.016147 | null | CO_3936043653604969915208272 | 3936043653604969915208272828282903621757920019829443170598275451534487799630462019976472064276650683064284690881965434548742774885598383032894390154581022 | 203240621545744054145395975211382175663533496230040411449628405403873981191972136575893781467214975946017349176907901117636114812869361818232027347939516 | [
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[
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6.12888194,
0.47661035
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[
0.51061122,
2.69370141,
5.52578718
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] | [
[
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3.9085156575199784
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[
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2.535696457046548,
1.7251475624800217
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[
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[
1.8847602781695498,
0.7900241662252935,
0.5374887286801745
],
[
4.3781540118... | [
true,
true,
true
] | Cs2F4O2S | Cs2F4O2S | A4B2C2D | [
"Cs",
"F",
"O",
"S"
] | [
0.2222222222222222,
0.4444444444444444,
0.2222222222222222,
0.1111111111111111
] | [55, 55, 16, 8, 8, 9, 9, 9, 9] | 9 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_035__id_agm004564835__trajectory_1__frame_6"
] | [
"alexandria_id:agm004564835"
] | data/MD/5385/MD_7087930943545722080525385.json | null | null |
PO_1006527642869005578838286 | 10065276428690055788382862073878466896960876224590716257307662103110568863524033048604301301512286195022420967965893137899844163780614987907707854411648381 | 2025-04-16T17:56:28 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -30.520906 | [
[
0,
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0.01436282
],
[
0,
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[
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[
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[
0,
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[
0,
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] | [
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0
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[
0,
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0.57147482
],
[
0,
0.57147482,
-0.66930951
]
] | false | null | null | null | null | null | 0.087128 | 0.051455 | null | CO_5060310065107801100405395 | 5060310065107801100405395836906282702994998933116961686805419464155906235112801002857069775733036767883475172723348628241126430830643436348826589804724679 | 5508494780063181877749236571254528418876053744893705581156322184964140578331387455004496155750243681986958782233532984272804464548998082169910708866564766 | [
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[
0,
3.6831618,
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[
0,
0.01342324,
8.42392744
]
] | [
[
0.9476846225,
3.3237416734878207,
5.9622543080957175
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[
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0.3728433665121792,
1.6072901919042815
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[
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1.9689340945269804,
0.12181532174134417
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[
2.8430538675,
1.7276509454730196,
7.447729178258656
],
[
2.8430538675,
... | [
true,
true,
true
] | Ag2Co2Tb2 | AgCoTb | ABC | [
"Ag",
"Co",
"Tb"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [65, 65, 27, 27, 47, 47] | 6 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_007__id_agm005640618__trajectory_0__frame_4"
] | [
"alexandria_id:agm005640618"
] | data/MD/0314/MD_8073147949439848162250314.json | null | null |
PO_1006506796072099536529795 | 10065067960720995365297958691639904708992898208912483915248730800791469062701790557987774904639407106131116575320963368229334646835644184289672638083995190 | 2025-04-16T17:41:23 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -99.680315 | [
[
-0.00561463,
0.00516099,
0.01100248
],
[
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[
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[
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[
0.00409297,
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0.00166225
],
[
0.00274931,
0.00114... | [
[
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0,
0
],
[
0,
0.36712505,
-0.01827779
],
[
0,
-0.01827809,
-0.71574666
]
] | false | null | null | null | null | null | 0.013387 | 0.009385 | null | CO_2542071043480840137050993 | 2542071043480840137050993046695625669676086208375691651817435734214683227334035229408019459937377457325062764683489111569283611610375566744879277741075009 | 7934938198413486162531726607960546617485638589568954619840513197727729158272322353839177020255789489978086889764300228686865235459430556479190555812557474 | [
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0
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[
0,
5.06416595,
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],
[
0,
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5.1660794
]
] | [
[
0.7406926525397106,
1.2644261525768625,
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[
2.223629602460289,
2.331322022576862,
2.1982683093438458
],
[
5.187951857460289,
0.8693655874231375,
4.726574930656154
],
[
3.7050149075397103,
-0.19753028257686264,
2.4182938506561547
],... | [
true,
true,
true
] | H8Nb4Rh4 | H2NbRh | A2BC | [
"H",
"Nb",
"Rh"
] | [
0.5,
0.25,
0.25
] | [41, 41, 41, 41, 1, 1, 1, 1, 1, 1, 1, 1, 45, 45, 45, 45] | 16 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aac_037__id_agm003612708__trajectory_0__frame_10"
] | [
"alexandria_id:agm003612708"
] | data/MD/0551/MD_1077069123310137761280551.json | null | null |
PO_1006532742621211848536072 | 10065327426212118485360721212805158375266374738525581963874837059101675817536573335998959155032237332086035828274822370974506505742506847299692768844391624 | 2025-04-16T16:29:51 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -81.481223 | [
[
-0.00340703,
0.00244662,
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],
[
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0.00243451
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[
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[
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],
[
0.00340703,
0.00067654,
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],
[
0.00340703,
0.001... | [
[
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0,
0
],
[
0,
-0.18944554,
2e-8
],
[
0,
-2e-8,
-0.18944553
]
] | false | null | null | null | null | null | 0.004242 | 0.003562 | null | CO_5976123136593384118911553 | 5976123136593384118911553662090819997696680745627205743175720161985445603207929512529774588035511324210525606625915369320095441379949275517613655212090367 | 11173424353682291648630393767995042161828685958629516347841361858132461765917460393196647540023905075143615015717078530799891123091039647658094733474428484 | [
[
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0,
0
],
[
0,
9.04065151,
-5.21962241
],
[
0,
0,
10.43924483
]
] | [
[
3.0126761067582715,
8.725197684178841,
-2.0670058605544384
],
[
3.0126761067582715,
6.468132314699198,
3.3701231256753945
],
[
3.0126761067582715,
2.8879730211219603,
-1.3031172551209578
],
[
1.0306460532417279,
0.31545382582115816,
7.286628280554438
]... | [
true,
true,
true
] | Ho8SbSe6 | Ho8SbSe6 | A8B6C | [
"Ho",
"Sb",
"Se"
] | [
0.5333333333333333,
0.06666666666666667,
0.4
] | [67, 67, 67, 67, 67, 67, 67, 67, 51, 34, 34, 34, 34, 34, 34] | 15 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_030__id_agm006019355__trajectory_2__frame_0"
] | [
"alexandria_id:agm006019355"
] | data/MD/9217/MD_9521964938561154959839217.json | null | null |
PO_1006598822357668252236191 | 10065988223576682522361918403323152254338076329473043373931573705450022023174331324720470567788349028173541857893332112192397863294708982550381431816562167 | 2025-04-16T17:50:51 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -71.424566 | [
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[
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true,
true
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0.6875,
0.0625
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PO_1006569652449154730219498 | 10065696524491547302194985601565774784043875876563719777279295880575419460655837365889328070984023649035645286307529443118948531531252524022092103331953383 | 2025-04-16T17:41:42 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -25.120563 | [
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[
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[
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4.386721382198... | [
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true,
true
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PO_1006518996633035772112593 | 10065189966330357721125933467479142717691542315761132650327927257569778293562311952741679083289397480827052381354600172022659115968495614033568506370786157 | 2025-04-16T17:41:26 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -47.298038 | [
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[
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[
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true,
true,
true
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0.6666666666666666,
0.16666666666666666,
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PO_1006562023521792043914382 | 10065620235217920439143825910774660191861984169948753357200763850420655454316955180093953568403437328552228782753593223630518578656467208699416301279323372 | 2025-04-16T17:42:15 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -55.734718 | [
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[
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[
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3.27112781
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... | [
true,
true,
true
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0.16666666666666666,
0.5,
0.25,
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PO_1006563428321428769450987 | 10065634283214287694509877284751624606305943609401271627478317729335598396463308258663636573301393555100704346031439880883894791409467525347425232613201512 | 2025-04-16T16:48:31 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -25.672231 | [
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[
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[
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[
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2.62359997069606
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] | [
true,
true,
true
] | CoReSb2 | CoReSb2 | A2BC | [
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] | [
0.25,
0.25,
0.5
] | [27, 75, 51, 51] | 4 | 3 | 3 | [1, 1, 1] | [
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] | [
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PO_1006593713741999808530328 | 10065937137419998085303280655050420135480109642454096276892056369144321239380308500012013855222026231680725203402294626610851481174393540213773192420306170 | 2025-04-16T17:34:29 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -27.821264 | [
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[
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[
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] | false | null | null | null | null | null | 0 | 0 | null | CO_6570157975915160659870705 | 6570157975915160659870705815074442560347818723134451037642412105150845451131013177993926170975189761603651804514673185583775138603109110315779157436741801 | 2566863230694200523202841891899463588884204990676024327037867023747319981829263036650386885970572435264791921945017868643271732666453812891797341896285136 | [
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[
0,
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[
0,
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0
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] | [
true,
true,
true
] | AcAs2Eu | AcAs2Eu | A2BC | [
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"Eu"
] | [
0.25,
0.5,
0.25
] | [63, 89, 33, 33] | 4 | 3 | 3 | [1, 1, 1] | [
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] | [
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] | data/MD/6099/MD_6551719733184269412496099.json | null | null |
PO_1006550585167799439076572 | 10065505851677994390765720936121704428498852499334016985244561766341744122413971965727393065179053986141056622630612843333755965709787719282314991766852852 | 2025-04-16T17:44:01 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -82.548664 | [
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[
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[
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[
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[
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[
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... | [
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[
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[
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] | false | null | null | null | null | null | 0.01831 | 0.010665 | null | CO_1315577352585774624809679 | 13155773525857746248096796359624795100169818339145412189808849318777182126304715104323947759217017929523762792458753335691348690747834653118046286643614811 | 12073231718972241702974514996996451701530840518789717408841253973665441918275747592169688390313345885939540212045537860013226584043384395867019479712412275 | [
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[
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[
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] | [
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10.969418760965127
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[
1.508372445,
1.508372445,
13.837522402834148
... | [
true,
true,
true
] | Mn4SnTi5 | Mn4SnTi5 | A5B4C | [
"Mn",
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"Ti"
] | [
0.4,
0.1,
0.5
] | [22, 22, 22, 22, 22, 25, 25, 25, 25, 50] | 10 | 3 | 3 | [1, 1, 1] | [
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] | [
"alexandria_id:agm006110803"
] | data/MD/7486/MD_1737068217352885973857486.json | null | null |
PO_1006509051596786483780637 | 1006509051596786483780637583453588437376000370335957419822067549156887448178747215116749565916862319779978653370656095730112732190920135945216322488655950 | 2025-04-16T16:33:14 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -56.057875 | [
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[
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[
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[
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[
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[
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]
] | false | null | null | null | null | null | 0.007115 | 0.003591 | null | CO_1751296429663968418127498 | 1751296429663968418127498771776157454594686372389746932481122487150731408127383327837452933741982429577067997360010362949365542270902794400758008166558162 | 389501025455239067534636575325500390384149690260075172276463416552875597422490006297324398888869455764409260582505026290916346711212097926318603800368671 | [
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[
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] | [
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[
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[
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0,
0
],
[
1.051404725331946,
3.641846892415557,
1.655621149105482
]... | [
true,
true,
true
] | BiCo2F8Tl | BiCo2F8Tl | A8B2CD | [
"Bi",
"Co",
"F",
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] | [
0.08333333333333333,
0.16666666666666666,
0.6666666666666666,
0.08333333333333333
] | [81, 27, 27, 83, 9, 9, 9, 9, 9, 9, 9, 9] | 12 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aab_045__id_agm004911554__trajectory_0__frame_55"
] | [
"alexandria_id:agm004911554"
] | data/MD/3652/MD_1057710170915915936643652.json | null | null |
PO_1006502136798797404880109 | 10065021367987974048801091851580918081349076189297484019938359805494081694434620205243754590773479188756778865362104607941077977522125294381165555702614261 | 2025-04-16T17:54:59 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -131.067269 | [
[
0.00594545,
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0.00143645
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[
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[
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[
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[
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[
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[
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[
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] | false | null | null | null | null | null | 0.006518 | 0.003694 | null | CO_9455020271202751268150453 | 9455020271202751268150453093727759600827762441521655372809904928578337545819549574668308278891906274544803762029056434486273325517625660351583456083386512 | 2188265409866640827163790446795742980441478028633193175146294517227384037673663121407216913755434511485897946156417089318936858929552621540559710319289652 | [
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[
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1.92241733
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[
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4.43967109,
17.27869533
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] | [
[
1.0005957058705472,
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[
6.1423170812783425,
5.227434734033538,
4.337820338948661
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[
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[
0.5612409992534909,
5.094550505026419,
12.840395383805344
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[... | [
true,
true,
true
] | Cl14I2Mo8 | Cl7IMo4 | A7B4C | [
"Cl",
"I",
"Mo"
] | [
0.5833333333333334,
0.08333333333333333,
0.3333333333333333
] | [42, 42, 42, 42, 42, 42, 42, 42, 53, 53, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17] | 24 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_022__id_agm006052759__trajectory_0__frame_190"
] | [
"alexandria_id:agm006052759"
] | data/MD/0368/MD_2145489196250331391650368.json | null | null |
PO_1006509901851068748496500 | 10065099018510687484965004830941569495161077149570993381074780558402488095186941888564688365803790306512676554322005468167099851592192974767302914532632252 | 2025-04-16T17:33:31 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -42.311598 | [
[
0,
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[
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[
0,
0,
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[
0,
0,
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] | [
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0
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[
0.29883775,
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0
],
[
0,
0,
-0.04043912
]
] | false | null | null | null | null | null | 0.013418 | 0.00685 | null | CO_1302014707669883332491539 | 13020147076698833324915393918388287273196891446477545218994054875520772046183363374292714424955591054955807943989751664509644843938943715354774253229136255 | 1688350935421777231892792474218038644521053754706900091518607489244544098446723447024648025240440599233249283280459419585696803936840735222355752710111758 | [
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0
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[
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0
],
[
0,
0,
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] | [
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[
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[
0,
0,
7.01724265152548
],
[
1.25109898,
1.435257125,
2.046859572577115
]
] | [
true,
true,
true
] | CrMnTa2 | CrMnTa2 | A2BC | [
"Cr",
"Mn",
"Ta"
] | [
0.25,
0.25,
0.5
] | [24, 25, 73, 73] | 4 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_045__id_agm004409148__trajectory_0__frame_12"
] | [
"alexandria_id:agm004409148"
] | data/MD/5712/MD_9446091702169345190675712.json | null | null |
PO_1006531457266958434572163 | 10065314572669584345721632376875161292550969970721627219533225523378156387494768543157309037044379286708993732907673228879189948851470322372198629905434064 | 2025-04-16T16:32:22 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -33.830082 | [
[
0,
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0.00312962
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[
0,
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[
0,
0,
0
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[
0,
0,
0
]
] | [
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0
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[
0,
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0.01144654
],
[
0,
0.01144688,
-0.00973788
]
] | false | null | null | null | null | null | 0.005149 | 0.002575 | null | CO_2019170506637123529471721 | 2019170506637123529471721380593439746947614980222962815914806889171758749493711039785147255865232806425814069940528595671162024066083252908979628289513773 | 3601738650729638199828444951770154202709256496930372357544963500005374402350257675079529707734953776118230004719999518215843491379072899576105152144931737 | [
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[
0,
2.76343365,
0.01432008
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[
0,
2.72178547,
5.35438694
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] | [
[
0,
2.759643670981335,
0.0373800740622408
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[
0,
2.746399539018665,
2.6612935159377593
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[
2.02666952,
1.37130478,
1.342176755
],
[
2.02666952,
4.11391434,
4.026530265
]
] | [
true,
true,
true
] | Mo2OsZn | Mo2OsZn | A2BC | [
"Mo",
"Os",
"Zn"
] | [
0.5,
0.25,
0.25
] | [42, 42, 76, 30] | 4 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_025__id_agm004105324__trajectory_0__frame_11"
] | [
"alexandria_id:agm004105324"
] | data/MD/0621/MD_9704595105949160535010621.json | null | null |
PO_1006509184320841997474013 | 10065091843208419974740137024155493253650094592626998019577363264025589078572817872074507526137639483177926015789792761944415701262610023843341082848658855 | 2025-04-16T17:50:49 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -297.10925 | [
[
-0.00502761,
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0.00243823
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[
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0.00143952
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[
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[
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0.00298412
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[
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0.00157384
],
[
0.0038199,
0.00212... | [
[
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[
-0.00150731,
0.0511883,
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],
[
-0.03276523,
-0.04051865,
0.0103426
]
] | false | null | null | null | null | null | 0.014448 | 0.004388 | null | CO_2957482294560750257741450 | 2957482294560750257741450734220407349771538288947318772829490658687206406124855554031059373757786528319245546848385714009316381600102279135509341929196222 | 6863774526172118688303290381412741167502995485907231469988950923357444638258513838934060502697184743280444220673023749951786315054157097755733019383414131 | [
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[
4.27337962,
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[
4.40947972,
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] | [
[
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[
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[
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1.117629725410584
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[
8.868545059654314,
1.917056071061144,
9.037827370858105
],
[
... | [
true,
true,
true
] | Ba11Bi9O30 | Ba11Bi9O30 | A30B11C9 | [
"Ba",
"Bi",
"O"
] | [
0.22,
0.18,
0.6
] | [56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 83, 83, 83, 83, 83, 83, 83, 83, 83, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8] | 50 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_036__id_agm003275820__trajectory_0__frame_102"
] | [
"alexandria_id:agm003275820"
] | data/MD/5776/MD_8491223213269144417575776.json | null | null |
PO_1006587911921797869879639 | 1006587911921797869879639818855970316964660231247189451456653402716257776760157234508529206316546720922026346251151924597948049321467193904309440112859749 | 2025-04-16T16:45:47 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -124.102501 | [
[
-0.00758189,
-0.00441329,
-0.0031303
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[
0.00758189,
0.00441329,
0.0031303
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[
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0
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[
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[
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0
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[
0,
0,
0
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[
0.00287206,
0.00167178,
-0.00454362
],
[
-0.00729715,
-0.0042... | [
[
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[
-0.05500881,
0.58676606,
-0.02271125
],
[
-0.03901722,
-0.02271125,
0.60267687
]
] | false | null | null | null | null | null | 0.011393 | 0.006709 | null | CO_5872931189038780745025668 | 5872931189038780745025668421932156454988928669633211673235571789581419932750925472518457863251659040795300660181909628644452233452232349008666763684155919 | 6830618550262711120856104043791949321787641388398716413488854058215069973727564638310777171482159361345316642967570172185852290550865292908773671790832754 | [
[
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[
3.71359954,
6.26241283,
0.09677359
],
[
3.71359954,
2.16162236,
5.87831339
]
] | [
[
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5.31381205130885,
3.7690356794355626
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[
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3.24666033869115,
2.3028248905644375
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[
0,
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0
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[
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0.0682186,
0.048386795
],
[
1.85679977,
3.131206415,
0.048386795
],
[
1.85679977,
... | [
true,
true,
true
] | Ba2O12Rh3Ta | Ba2O12Rh3Ta | A12B3C2D | [
"Ba",
"O",
"Rh",
"Ta"
] | [
0.1111111111111111,
0.6666666666666666,
0.16666666666666666,
0.05555555555555555
] | [56, 56, 73, 45, 45, 45, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8] | 18 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aab_003__id_agm004493708__trajectory_0__frame_20"
] | [
"alexandria_id:agm004493708"
] | data/MD/0198/MD_9023620914551187235140198.json | null | null |
PO_1006598665620893733267226 | 10065986656208937332672265541981386756390659089589226428345985915916228234011206767345523889079687929289302489341025778617416367272524456210112004868427275 | 2025-04-16T16:50:09 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -68.100608 | [
[
-0.00552647,
-0.00629211,
0.00159435
],
[
-0.00666558,
-0.00198969,
-0.00492806
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[
0.00090742,
-0.01218784,
-0.00819804
],
[
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0.00581555,
-0.00367901
],
[
-0.00210536,
-0.00158835,
0.00754517
],
[
0.01803099,
-0.... | [
[
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0.01394312
],
[
0.04959677,
-0.14406565,
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],
[
0.01394309,
-0.0227517,
-0.14014864
]
] | false | null | null | null | null | null | 0.030751 | 0.013452 | null | CO_2928097101289251467366829 | 2928097101289251467366829366760741986324827975031525662753122566852066614701527524877987052436516873618519237982900829689800168553388644783062360166874763 | 13394256234722718243809815161377537103462564256661180850004235351543283252094360175033525827462596784082986473633092880551186211737378872677793683730081926 | [
[
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[
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6.82453353,
-2.91611394
],
[
-0.19900402,
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7.69541533
]
] | [
[
2.9632341127701856,
2.369001562784723,
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[
3.448988754593083,
0.5342944074796377,
1.7883236219309422
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[
0.3205827610732437,
2.3872157741790128,
1.5187102283506686
],
[
5.613671126435253,
1.3003303761575888,
4.4487844240543115
],
... | [
true,
true,
true
] | Ir2Nd8Ru | Ir2Nd8Ru | A8B2C | [
"Ir",
"Nd",
"Ru"
] | [
0.18181818181818182,
0.7272727272727273,
0.09090909090909091
] | [60, 60, 60, 60, 60, 60, 60, 60, 77, 77, 44] | 11 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_040__id_agm005958212__trajectory_0__frame_15"
] | [
"alexandria_id:agm005958212"
] | data/MD/3331/MD_1148289849011389025673331.json | null | null |
PO_1006505114312040376097632 | 1006505114312040376097632615923844477563376311543606675118417740102912952583324764112362492070471376873975953536635215729524685255901155929246194862994766 | 2025-04-16T17:45:46 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -39.821355 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
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[
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[
0.00140392,
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],
[
0.00140392,
-0.04817952,
-0.03939303
],
[
-0.00140392,
0.04... | [
[
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2.54743341
],
[
-4.46118769,
1.24055132,
-7.80045871
],
[
2.54743557,
-7.80045921,
3.86950388
]
] | false | null | null | null | null | null | 0.06225 | 0.033114 | null | CO_1328519746084881193381023 | 13285197460848811933810236830862398302851099422099829264714204455617982856882971850190591433069277816567486379719333242957467511890085203438152356743217295 | 7509520806825989529189699537755512976523353306050006651427289436142212559872978399834643400450174423461121715537349833113105512221343303353289022884874104 | [
[
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],
[
-2.17991462,
4.26761447,
1.32882743
],
[
-0.01612474,
0.28652671,
8.54504524
]
] | [
[
1.0392854901459103,
0.04892529299112101,
2.134199901910225
],
[
0.9379801498540901,
4.414386597008878,
7.731419718089776
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[
0.9966951900000001,
2.0883925899999998,
0.66028719
],
[
-1.09801968,
2.27707059,
4.936936335
],
[
-1.0859600769814866,
... | [
true,
true,
true
] | Cu8Li2Zn2 | Cu4LiZn | A4BC | [
"Cu",
"Li",
"Zn"
] | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [3, 3, 30, 30, 29, 29, 29, 29, 29, 29, 29, 29] | 12 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aac_015__id_agm003739039__trajectory_0__frame_7"
] | [
"alexandria_id:agm003739039"
] | data/MD/2782/MD_7992499858550720217772782.json | null | null |
PO_1006592161880314116584924 | 10065921618803141165849247695032281236264795817536449944188717362823791879323125645902403181471997057824038611901084688070942082622950012098104010537468911 | 2025-04-16T17:44:01 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -42.575021 | [
[
0,
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0.08372779
],
[
0,
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0.08372779
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[
0,
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[
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[
0,
0.02262551,
0.07577146
],
[
0,
-0.02262551,
0.07577146
],
[
0,
-0.02262551,
... | [
[
5.60786982,
0,
0
],
[
0,
-10.29204786,
0
],
[
0,
0,
10.4404307
]
] | false | null | null | null | null | null | 0.313162 | 0.177373 | null | CO_1330275527547311190036286 | 1330275527547311190036286619417654649088897952033713958599047893276736858523565527660511444627120511994258654601392327888377077547694941146182126529922552 | 9498550418211489290811488591160171192061541557641939651832623469325515237969463613044379469559699994812929079148932271373383053232129275443516816381699895 | [
[
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0,
0
],
[
-3.03483687,
8.46226786,
0
],
[
0,
0,
7.04398064
]
] | [
[
3.034839898915262,
1.559769273843773,
3.236587454534347
],
[
3.034833826084738,
6.902498586156228,
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],
[
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6.902498586156228,
3.8073931854656533
],
[
0.000003033915262560468,
1.559769273843773,
0.28540286546565... | [
true,
true,
true
] | Bi4F4I4 | BiFI | ABC | [
"Bi",
"F",
"I"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [83, 83, 83, 83, 53, 53, 53, 53, 9, 9, 9, 9] | 12 | 3 | 3 | [1, 1, 1] | [
"sAlex__agm003608630_2_76__id_2638213",
"alexandria_3d__file_alex_go_aac_023__id_agm003608630__trajectory_0__frame_53"
] | null | data/MD/2346/MD_5633602368892772991982346.json | null | null |
PO_1006599934643922133099056 | 10065999346439221330990566006632647072715811461489917784399927646204380440233270920649981706515108573810833407030017663738491256378641927488020701829437821 | 2025-04-16T17:44:01 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -81.42219 | [
[
0.01114883,
0.0227624,
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[
-0.01114883,
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0.04642474
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[
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[
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[
-0.01095029,
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0.01389469
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[
-0.0029316,
0.00822855... | [
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[
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[
0.42253423,
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] | false | null | null | null | null | null | 0.052893 | 0.023374 | null | CO_9511173879583858356499517 | 9511173879583858356499517227248619468268461964837876812755489931651120040814824009913884940020680087792223780521117300926175950536407764238864517353741917 | 352427891111085467270189586660618037456065412983138953644287001041591340733984037149119083740961252409742484427176600125364072603978876727978723891025104 | [
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[
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4.35734348,
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[
0.55401086,
1.92933352,
10.58676193
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] | [
[
1.6756881095120177,
2.317062022224216,
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[
2.9525352604879824,
2.0078692352757836,
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[
3.0415901856463172,
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[
0.0031400454159957957,
2.993135886415466,
0.7740100624226359
]... | [
true,
true,
true
] | F4O4Pu2 | F2O2Pu | A2B2C | [
"F",
"O",
"Pu"
] | [
0.4,
0.4,
0.2
] | [94, 94, 8, 8, 8, 8, 9, 9, 9, 9] | 10 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_046__id_agm005844917__trajectory_0__frame_167"
] | [
"alexandria_id:agm005844917"
] | data/MD/6536/MD_9037099798845424908096536.json | null | null |
PO_1006569250590189555288949 | 10065692505901895552889498783146949535287105780291723727239130670163734853494174922034081236384826829483476984245735742163613112447061999114715203154516882 | 2025-04-16T16:48:31 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -33.759386 | [
[
-0.0528165,
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0.29004635
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[
0.0528165,
0.03051014,
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[
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[
0.01005879,
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[
0.09366832,
0.05410872,
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],
[
-0.09366832,
-0.05410... | [
[
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3.0052688
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[
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1.73603251
],
[
3.00526874,
1.73603247,
7.77374912
]
] | false | null | null | null | null | null | 0.296391 | 0.197611 | null | CO_2118296960080392495425903 | 2118296960080392495425903152376301623504949560034568628835551338779061585143690902890505542321227089946941693163103517558084773081720761109374198045227866 | 12623200952021155970152145094968487125141723912816709105840328568957418608796606194060668183613121597985813992133234656331163614028360555238899962929301097 | [
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[
2.28762114,
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[
0.45180929,
0.2609935,
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] | [
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4.849086856518237,
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4.7006841320014585
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[
2.5594442234817643,
1.478496163172144,
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[
4.874929682768604,
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0.7781195261344847
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[
2.5336013972313953,
1.4635677201995192,
6.997002443865515
],
[
... | [
true,
true,
true
] | Ce2Si2Tb2 | CeSiTb | ABC | [
"Ce",
"Si",
"Tb"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [65, 65, 58, 58, 14, 14] | 6 | 3 | 3 | [1, 1, 1] | [
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] | null | data/MD/9900/MD_1108084512554857714669900.json | null | null |
PO_1006582975545489863216147 | 10065829755454898632161471278796123401996828857563746786179036801629074276732323064846989268011351509314572442143758549921959502371505840498313805042754011 | 2025-04-16T17:35:49 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -28.726873 | [
[
0.04009574,
0.01429424,
0.0547577
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[
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[
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[
0.05743241,
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] | [
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[
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1.74651126,
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[
0.80956312,
0.28861138,
1.50091979
]
] | false | null | null | null | null | null | 0.115645 | 0.066353 | null | CO_3225194406393582064469183 | 3225194406393582064469183863775151545929507838018719964367699208793213160888593236613742758984563926128660056093472200803975118214555561667003409885249461 | 3942516034942026009973146405763151454744950851342089596518194022159963555438950404423471211974058483456223379520420359228131643956185019997776871573189232 | [
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[
3.56473628,
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[
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] | [
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1.71055074013111,
2.77852492656577
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[
2.225691241084589,
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[
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[
5.192285586344618,
1.8510634955822083,
5.222488952248823
]
] | [
true,
true,
true
] | BrSeTa2 | BrSeTa2 | A2BC | [
"Br",
"Se",
"Ta"
] | [
0.25,
0.25,
0.5
] | [35, 34, 73, 73] | 4 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_025__id_agm004106282__trajectory_1__frame_7"
] | [
"alexandria_id:agm004106282"
] | data/MD/2537/MD_5805895485832415186232537.json | null | null |
PO_1006557160156543362880912 | 10065571601565433628809120624623667385321576295369858865827900177412121215501404773443037616042011940626811529286204309396886100560068018513543158035303644 | 2025-04-16T17:44:01 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -45.02197 | [
[
0,
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[
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[
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[
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[
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[
0,
0,
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[
0,
0,
0
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] | [
[
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0
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[
0,
0.10865209,
0
],
[
0,
0,
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]
] | false | null | null | null | null | null | 0.006118 | 0.003092 | null | CO_9690951532105843283432195 | 9690951532105843283432195366624483921246168184779291272517322063261063793676618157514667608578237819276939301971213457651545964678184575454395395355671389 | 4733861517627772748485791593961605347647742851684452363866495290145187446865432981967663772456275285373077023747917054449174431450925948589675542390986053 | [
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0
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[
0,
4.44142907,
0
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[
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8.23856567
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] | [
[
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2.7969349630770264
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[
2.2207145539046103,
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5.4416307069229735
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[
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0
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[
2.220714535,
0,
0
],
[
-0.000002224399454385566,
0.0000022243994540265386,
6.071... | [
true,
true,
true
] | OPm2Sc2Sn2 | OPm2Sc2Sn2 | A2B2C2D | [
"O",
"Pm",
"Sc",
"Sn"
] | [
0.14285714285714285,
0.2857142857142857,
0.2857142857142857,
0.2857142857142857
] | [61, 61, 21, 21, 50, 50, 8] | 7 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aab_057__id_agm004540231__trajectory_0__frame_5"
] | [
"alexandria_id:agm004540231"
] | data/MD/9799/MD_7206729373360099325819799.json | null | null |
PO_1006509615356701497007510 | 10065096153567014970075108342480953079800038820188462709784166553199403920405867936349828468149453184765274768856723719267852978351048039662514037908688836 | 2025-04-16T17:43:28 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -37.350014 | [
[
0,
0,
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[
0,
0,
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
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0,
0
],
[
0,
9.38397406,
0
],
[
0,
0,
-0.68089471
]
] | false | null | null | null | null | null | 0.018487 | 0.009243 | null | CO_1071322025957730408993840 | 10713220259577304089938402707579123006558292515103895798370782213812466279125109106714392847189058172171202521825210117864501858000516656075238473603032591 | 2489727739274965008080226186363830176974496625970017344096763308815836719360655840885138916299889581886141499530567215399654972681923168653448581145500358 | [
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0
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[
0,
3.117169,
0
],
[
0,
0,
6.5918
]
] | [
[
0,
0,
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[
0,
0,
3.3179560968820003
],
[
1.5585845,
1.5585845,
1.64795
],
[
1.5585845,
1.5585845,
4.94385
]
] | [
true,
true,
true
] | Mo2SeW | Mo2SeW | A2BC | [
"Mo",
"Se",
"W"
] | [
0.5,
0.25,
0.25
] | [42, 42, 34, 74] | 4 | 3 | 3 | [1, 1, 1] | [
"sAlex__agm004316339_2_4__id_7756330",
"alexandria_3d__file_alex_go_aag_018__id_agm004316339__trajectory_0__frame_0"
] | null | data/MD/0122/MD_6236591931426153124040122.json | null | null |
PO_1006514049066199353852302 | 10065140490661993538523021956894746396707653102561570568733541752773264872503605895896715661514230898710695656722106603080778947967864252450101403383079220 | 2025-04-16T17:49:42 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -66.280889 | [
[
0,
0,
0
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[
0,
0,
0
],
[
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[
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[
0.02762604,
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[
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] | [
[
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0,
0
],
[
0,
2.98404789,
0
],
[
0,
0,
2.98404789
]
] | false | null | null | null | null | null | 0.04785 | 0.0319 | null | CO_3631392703907370737258153 | 3631392703907370737258153129701576952678894016181017247305216428030639790016151589104267098701442564218640951381568802681404210119554800676540987031297872 | 3083153986148081421821383887092889760500246431719705376810440113817381458759572290656480532365892967516350072748247363663657152891874300456187734791271482 | [
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[
3.87730578,
0,
3.87730578
],
[
3.87730578,
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0
]
] | [
[
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[
0,
0,
0
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[
2.908273002139777,
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4.846338519087165
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[
4.846338519087165,
4.846338519087165,
2.908273002139777
],
[
4.846338519087165,
2.908273002139777,
4.846338519087165
],
... | [
true,
true,
true
] | LaTaW4 | LaTaW4 | A4BC | [
"La",
"Ta",
"W"
] | [
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] | [57, 73, 74, 74, 74, 74] | 6 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_071__id_agm005473367__trajectory_0__frame_1"
] | [
"alexandria_id:agm005473367"
] | data/MD/9529/MD_3616893707831653567469529.json | null | null |
PO_1006542108638679717770810 | 10065421086386797177708104438270037237224602259165746796982006115662084501403680372399599218282680662910645323018253009321002221473955248353458995073028296 | 2025-04-16T17:54:05 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -180.280446 | [
[
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0.00017128,
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],
[
0.00553688,
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0.00306171
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[
0.00568091,
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[
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],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00175457,
0.006... | [
[
0.09502132,
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],
[
-0.03773885,
0.11684107,
0.07240278
],
[
-0.01944689,
0.07240278,
0.12219417
]
] | false | null | null | null | null | null | 0.008242 | 0.004831 | null | CO_1074605383856911405992085 | 1074605383856911405992085742016788927277449663279929701861490262461906998165506896976686441279330778968008924876467447396593919613334123191011265705822651 | 3489429420244469530958493495503927396307055535254255151178674086664118299028558811356983229554666067221881201159484192254238474704618238255232695744094719 | [
[
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3.62751884
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[
3.21765215,
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2.31657464
],
[
0.17954107,
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]
] | [
[
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[
3.767666733036896,
2.1394445172905194,
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[
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10.23508892578466
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[
3.479810991666373,
5.75240912729052,
3.8542608842153396
],
[
... | [
true,
true,
true
] | F22Ge2Hf4 | F11GeHf2 | A11B2C | [
"F",
"Ge",
"Hf"
] | [
0.7857142857142857,
0.07142857142857142,
0.14285714285714285
] | [72, 72, 72, 72, 32, 32, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9] | 28 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_011__id_agm005728162__trajectory_1__frame_18"
] | [
"alexandria_id:agm005728162"
] | data/MD/2735/MD_7471353609055962943352735.json | null | null |
PO_1006534586173189822012340 | 10065345861731898220123406420002152345683703970245740568672283312817938116460087000660861624230676940182989257938106484577948982357843736514921832158822424 | 2025-04-16T16:46:19 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -42.107254 | [
[
-0.12458011,
0.20011933,
0.0762268
],
[
0.24293317,
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[
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[
0.12476012,
0.00120433,
0.11676399
],
[
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0.0267745,
0.07901448
],
[
-0.08064041,
0.14051645,... | [
[
-1.3432148,
5.11717947,
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],
[
5.11718071,
20.33068314,
4.72621468
],
[
8.57440468,
4.7262125,
23.73737282
]
] | false | null | null | null | null | null | 0.397576 | 0.232704 | null | CO_1245756908903963078230523 | 12457569089039630782305230663537294402579994089895146132633743716495314412594371734469984444662331124123918329286872741543603570815562538570750477163907030 | 10368055133952605265197738350127683278844622957239618675898828620924890302614563568347525936096527340187909013275350663227319479904716129881690350744694805 | [
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2.30640603
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[
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3.98279576,
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],
[
0.94242237,
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5.43639157
]
] | [
[
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2.1005526758140642,
0.5790324827807322
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[
3.3440513920677715,
0.2536892455138631,
5.483765857121165
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[
1.618547931611433,
1.7724038171348113,
4.2906944766796755
],
[
-0.17909854759868565,
0.47947484230818316,
0.3377868852968175
... | [
true,
true,
true
] | H7FeNi2 | FeH7Ni2 | A7B2C | [
"Fe",
"H",
"Ni"
] | [
0.1,
0.7,
0.2
] | [1, 1, 1, 1, 1, 1, 1, 26, 28, 28] | 10 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aao_006__id_agm006200829__trajectory_0__frame_56"
] | [
"alexandria_id:agm006200829"
] | data/MD/5233/MD_1116070999809359005905233.json | null | null |
PO_1006562812309017708320466 | 10065628123090177083204666087755144291812388226648240362472495821738903564653112401935625204613275916774820686886308664824369161557502142417167979476990480 | 2025-04-16T17:45:01 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -22.977622 | [
[
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[
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[
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[
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[
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] | false | null | null | null | null | null | 0.078069 | 0.045896 | null | CO_1218998490691883432476517 | 12189984906918834324765179483991910614611040532787209365014165833278455391571902655275420374974823090149062727535107450032145418603635240152377080748442919 | 1609708367484809729256145485512204338116389896816715172897865840245559766920440761056333814838492012080476358274752935486252389553829830223684172125943591 | [
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[
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[
... | [
true,
true,
true
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0.3333333333333333,
0.6666666666666666
] | [30, 30, 30, 30, 25, 25] | 6 | 2 | 3 | [1, 1, 1] | [
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"alexandria_id:agm002162708"
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PO_1006567502046588540459082 | 10065675020465885404590820468561092369139788854926112953922342000724889947592610252254398774923102611429607089762069528708445961413947726988951079173349395 | 2025-04-16T17:33:30 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -55.881287 | [
[
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[
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[
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[
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[
0,
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] | false | null | null | null | null | null | 0.354202 | 0.117028 | null | CO_6870302373083777657624341 | 6870302373083777657624341785976431366239746135667303371036633014626662935311364835362233521855719039373669506130158250081337945700588129656027148312995361 | 1434994324996325684025252380813608605184627128358638905534538648972333433763543949316305056879427710000780365475629634084128946046868986624926164438617448 | [
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[
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[
0,
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[
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[
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[
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1.1554405073717233,
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[
-3.17678526257545... | [
true,
true,
true
] | H7Ac3Rh2 | Ac3H7Rh2 | A7B3C2 | [
"Ac",
"H",
"Rh"
] | [
0.25,
0.5833333333333334,
0.16666666666666666
] | [89, 89, 89, 1, 1, 1, 1, 1, 1, 1, 45, 45] | 12 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aak_004__id_agm006382472__trajectory_0__frame_24"
] | [
"alexandria_id:agm006382472"
] | data/MD/7772/MD_9414071996426534139637772.json | null | null |
PO_1006520199722456593708559 | 1006520199722456593708559042969257598375843302449211520550502868678013492349752937629687419654166937959837693612622077341211820950403183403445278566313328 | 2025-04-16T17:41:42 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -55.863836 | [
[
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-0.0556157
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[
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[
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[
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[
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[
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[
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1.87046316
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] | false | null | null | null | null | null | 0.089514 | 0.053304 | null | CO_6366891536210320142458124 | 6366891536210320142458124638147202400819094844623055913074614890264825706493311809857277736290621055818726013205160390364801208513903646447253905532228554 | 10959360458616467671975806784403580648548571146151063331996871181194642799827282469276412500980959182675679929815601408278624663732734035624873659185666652 | [
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[
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7.10984083,
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[
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] | [
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4.291320621144841,
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[
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[
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[
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5.8318617359655445,
3.280206591149451
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[
-0.0821113273819178,
... | [
true,
true,
true
] | IrMn2S6 | IrMn2S6 | A6B2C | [
"Ir",
"Mn",
"S"
] | [
0.1111111111111111,
0.2222222222222222,
0.6666666666666666
] | [25, 25, 77, 16, 16, 16, 16, 16, 16] | 9 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_018__id_agm005757148__trajectory_0__frame_12"
] | [
"alexandria_id:agm005757148"
] | data/MD/8186/MD_3437814124946100629808186.json | null | null |
PO_1006525742233377176903818 | 10065257422333771769038180377015511791372666371225802434388713439634303475813768756368458240644224190010794871138763451581074253002219142544176744761689593 | 2025-04-16T16:29:57 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -134.94065 | [
[
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0.25330509
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[
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[
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[
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[
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[
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[
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[
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[
0,
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0
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[
-0.38378884,
0,
1.53730667
]
] | false | null | null | null | null | null | 0.888404 | 0.463222 | null | CO_1145818092047555923501118 | 11458180920475559235011185409433152120980113358404523508885948248453804000104406739944658982744947920149566325283816145653473666057930103033259203361366643 | 5162105176415814170581411698029850503193012014543902782123483746615955252139103190081156535427527625886201699139212476051274797276216815256910335806766079 | [
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[
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[
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] | [
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[
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[
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[
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2.994365427770093,
2.1138134199522263
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[
0.093872435,
... | [
true,
true,
true
] | Mn6Ni2O12 | Mn3NiO6 | A6B3C | [
"Mn",
"Ni",
"O"
] | [
0.3,
0.1,
0.6
] | [25, 25, 25, 25, 25, 25, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8] | 20 | 3 | 3 | [1, 1, 1] | [
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"alexandria_3d__file_alex_go_aac_024__id_agm003579363__trajectory_0__frame_3"
] | null | data/MD/9887/MD_1733409961264965762359887.json | null | null |
PO_1006586221556039605660771 | 10065862215560396056607710228198920172786904561859798161350071702234476861632060764070147534368092160859963856540198867357168154319876479785485985680584282 | 2025-04-16T17:54:59 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -139.062021 | [
[
0,
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[
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[
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[
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[
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[
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0.03116093
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[
0,
0.06701625,
... | [
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[
0,
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],
[
0,
0.75475926,
-2.16862998
]
] | false | null | null | null | null | null | 0.154233 | 0.084659 | null | CO_6481994147103695784435223 | 6481994147103695784435223600512234536965804399680452437291892380318487540982166477207204224154286871557050074692254292169407219061926646688816401091599251 | 7688038987301647132982330119561413808320735846612077024144304559534093751581094921135941602844466403284708008131145262100823344093809618144547243628758420 | [
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[
0,
10.49138984,
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[
0,
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11.32026753
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] | [
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[
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10.024911843262466,
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[
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4.556962046670777,
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[
0.9901118525,
5.959084853329223,
-0.13571177926054387
],
[
2.9703355575,
... | [
true,
true,
true
] | S12Tb2Y6 | S6TbY3 | A6B3C | [
"S",
"Tb",
"Y"
] | [
0.6,
0.1,
0.3
] | [65, 65, 39, 39, 39, 39, 39, 39, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16] | 20 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_036__id_agm005984387__trajectory_0__frame_2"
] | [
"alexandria_id:agm005984387"
] | data/MD/1918/MD_1615208223740892988221918.json | null | null |
PO_1006519634001522984839734 | 10065196340015229848397341559885706276170793095311690360967675443825965401022417119936038327605961921983307216816119229521788918369167419720924113349411729 | 2025-04-16T17:41:26 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -46.99485 | [
[
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0
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[
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[
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[
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[
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[
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[
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[
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0,
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[
0... | [
[
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0,
0
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[
0,
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0
],
[
0,
0,
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]
] | false | null | null | null | null | null | 0.025626 | 0.018465 | null | CO_7566382897242226073729013 | 7566382897242226073729013297382830416236743827294455790110892184123311545304731436370720078388600346202247433243241291654273903782966937937042979652751335 | 5853307931197225799130938425918184903069532260834484005350302762134525836666518772986134885602840634358639401655643146417154836573614619315493247098739079 | [
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[
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0
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[
0,
0,
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] | [
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2.887967035
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[
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2.887967035
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1.3747542725,
0
],
[
0,
0,
0
],
[
0,
2.749508545,
0
],
... | [
true,
true,
true
] | Ge4Mg2Ni2Tb2 | Ge2MgNiTb | A2BCD | [
"Ge",
"Mg",
"Ni",
"Tb"
] | [
0.4,
0.2,
0.2,
0.2
] | [65, 65, 12, 12, 28, 28, 32, 32, 32, 32] | 10 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aab_019__id_agm005005742__trajectory_0__frame_4"
] | [
"alexandria_id:agm005005742"
] | data/MD/5233/MD_1116070999809359005905233.json | null | null |
PO_1006555186947975777385362 | 1006555186947975777385362433559265121054328371175372383496979886428195997605975045817217402832011461442463333403996009396740022461141482623057310294263869 | 2025-04-16T17:44:41 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -17.150281 | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
]
] | [
[
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[
0.03041747,
-1.02657663,
-0.312057
],
[
0.08347564,
-0.312057,
-1.76923331
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1288003487798180523886870 | 12880034877981805238868708299748329541520628575633085909316037738662489249754546493712414984866317766462346580056008990577050002383108479535349484046851902 | 12110669248248010187602774009262687786983563239975599482917732055033626925843387041932341213528285105767847624098140321081286310127376865180883286977328488 | [
[
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[
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3.55976597,
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],
[
0.94347768,
0.83631388,
2.29506975
]
] | [
[
2.028279675,
1.780985755,
0.002684535
],
[
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2.198039925,
1.1471931050000002
],
[
0,
0,
0
],
[
4.0565569,
0.41925970999999995,
1.15056118
]
] | [
true,
true,
true
] | Be2KRe | Be2KRe | A2BC | [
"Be",
"K",
"Re"
] | [
0.5,
0.25,
0.25
] | [75, 19, 4, 4] | 4 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_070__id_agm004345375__trajectory_0__frame_1"
] | [
"alexandria_id:agm004345375"
] | data/MD/5017/MD_8611451029481927570685017.json | null | null |
PO_1006540166756109321193861 | 10065401667561093211938616695194455803886483498559961693247283896448233818292073948567186292491632099659135719554579096759391778152211154717156672494555858 | 2025-04-16T17:54:05 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -13.859142 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
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0.01242808,
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[
-0.02252378,
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0.01053633
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] | [
[
0.04275011,
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1.10562738
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[
0.53118406,
-0.62683614,
0.61005854
],
[
1.10562741,
0.61005855,
-2.15465997
]
] | false | null | null | null | null | null | 0.027799 | 0.0139 | null | CO_1178448122471394704919098 | 11784481224713947049190983671721124061050580382270033737401784522993359174945247134807119170347025083078989898694364683938946783410581393601345877948131367 | 8529606201470677307957229611216811873999258849775650792067964672895999360778547518309143996904984979445268321794548948954300829611610317553759180553431141 | [
[
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0.04012678
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[
2.01450182,
3.3570364,
0.04012678
],
[
1.90726457,
1.05238261,
7.53461257
]
] | [
[
5.8769361075,
3.2427516675,
5.7111495975
],
[
1.9589787024999998,
1.0809172225,
1.9037165325
],
[
1.90171382117253,
1.0493198406314763,
7.390072125337915
],
[
3.92350815382747,
2.1648972143685237,
3.951973509662085
]
] | [
true,
true,
true
] | AlMgSb2 | AlMgSb2 | A2BC | [
"Al",
"Mg",
"Sb"
] | [
0.25,
0.25,
0.5
] | [13, 12, 51, 51] | 4 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_063__id_agm003955330__trajectory_0__frame_14"
] | [
"alexandria_id:agm003955330"
] | data/MD/3107/MD_8553168065525333734513107.json | null | null |
PO_1006576223503294365573895 | 10065762235032943655738957839146222629094443559887480016959453953590420659842122345784018424257323363208009371401081870044091329735413938107265991546144414 | 2025-04-16T17:54:52 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -27.615077 | [
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[
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[
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... | [
true,
true,
true
] | I6LiTa | I6LiTa | A6BC | [
"I",
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] | [
0.75,
0.125,
0.125
] | [3, 73, 53, 53, 53, 53, 53, 53] | 8 | 3 | 3 | [1, 1, 1] | [
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PO_1006557180615745222259504 | 10065571806157452222595049365201606622449574790835919422471954763528993208274361153545306922425547305451906664904927049985691141436411991461877128931322467 | 2025-04-16T17:55:11 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -17.522103 | [
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[
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[
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] | [
true,
true,
true
] | EuHoSm2 | EuHoSm2 | A2BC | [
"Eu",
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"Sm"
] | [
0.25,
0.25,
0.5
] | [63, 67, 62, 62] | 4 | 3 | 3 | [1, 1, 1] | [
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PO_1006566238001055315869722 | 1006566238001055315869722699988526990813992920590152293106058260210174482685627335508784198043640976527701297982329518891706151137424562873504007785202343 | 2025-04-16T16:47:36 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -101.897619 | [
[
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[
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[
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[
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[
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0.009285... | [
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[
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[
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0.68951204
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] | false | null | null | null | null | null | 0.020591 | 0.010211 | null | CO_5146512625512133264904325 | 5146512625512133264904325041930942902162244408105870238829183816553677540127607061905498746851550550103846316078539788854378037918016373742391305228654103 | 499232363028660642021288815473741344979817812272906529055369606864239241706759817448988737772830341371236139967517768706902027397193858303992113429025290 | [
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[
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[
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[
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[... | [
true,
true,
true
] | H14Pt2Rh6 | H7PtRh3 | A7B3C | [
"H",
"Pt",
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] | [
0.6363636363636364,
0.09090909090909091,
0.2727272727272727
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] | [
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PO_1006531442877806483106945 | 10065314428778064831069453662062255583156414866755712129181942591763774485358570728950977294878657756707808925327367695878273009359036802827907586772203782 | 2025-04-16T16:31:58 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -87.065952 | [
[
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[
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[
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[
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... | [
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[
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[
0,
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] | false | null | null | null | null | null | 0.007805 | 0.004057 | null | CO_5875330875086282037309541 | 5875330875086282037309541281706267523013203633655167656713320311763029175935199322175851262053540626450932750493447338848937502754889629004755400504550869 | 7251503571746406008507097133290249705281939040267483281255137397977758355623828381071815228176856133305646095674865962106823925526925061841722461077527019 | [
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[
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[
0,
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[
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[
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[
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5.533983220666921,
3.166029217596811
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[
0.94075637,
4.784558043... | [
true,
true,
true
] | Ce2S6Sc2Zr2 | CeS3ScZr | A3BCD | [
"Ce",
"S",
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"Zr"
] | [
0.16666666666666666,
0.5,
0.16666666666666666,
0.16666666666666666
] | [58, 58, 40, 40, 21, 21, 16, 16, 16, 16, 16, 16] | 12 | 4 | 3 | [1, 1, 1] | [
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] | [
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] | data/MD/4927/MD_1110767595943008583984927.json | null | null |
PO_1006531896754624464224822 | 10065318967546244642248224462920253340743644202656860353165548089234648154446877107749819272668997195555824280720403842075310165449710829086664888474802568 | 2025-04-16T17:54:28 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -71.668326 | [
[
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[
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[
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[
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[
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[
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[
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[
0.00841265,
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] | false | null | null | null | null | null | 0.003193 | 0.001577 | null | CO_1024023961835930673339067 | 10240239618359306733390674158622384677675679404041330426179729324425069037268935206169180293131850111055926545586458578341672371522652089274525052982857288 | 4844009317566876376950257102244129340082616322245482943676943138043875833398766497790877576050466143218631616721253947552462759923756697742628237532645031 | [
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[
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[
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] | [
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[
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6.021610446504194
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[
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3.235174536387476,
5.881049530651183
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[
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3.236920071106042,
5.8822924837629245
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[
... | [
true,
true,
true
] | La8Pm2Y4 | La4PmY2 | A4B2C | [
"La",
"Pm",
"Y"
] | [
0.5714285714285714,
0.14285714285714285,
0.2857142857142857
] | [57, 57, 57, 57, 57, 57, 57, 57, 61, 61, 39, 39, 39, 39] | 14 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aac_036__id_agm003440523__trajectory_0__frame_0"
] | [
"alexandria_id:agm003440523"
] | data/MD/6344/MD_7320337835260409943606344.json | null | null |
PO_1006547176942430315544953 | 10065471769424303155449536254231313235019451719796614587313954117676239666637893668293565365599032186362545866936495275158277881219432546246741971331300284 | 2025-04-16T17:35:02 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -42.272379 | [
[
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[
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[
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[
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[
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[
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[
0,
0.00087626,
0... | [
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[
0,
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0.00031921
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[
0,
0.00031921,
0.18804767
]
] | false | null | null | null | null | null | 0.005011 | 0.002375 | null | CO_3890497711880203747882240 | 389049771188020374788224076681432318604168763283854222202467045542728039424595149075277149684760424089033627937325524355984855917617659503229410242042228 | 713251428293207703590335120440018262261333048751057391375471641270027004049467827663840123746624417866662217188881514071701934618646469607816915667315511 | [
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[
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[
0,
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12.57992364
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] | [
[
3.5642996175,
2.9105632731326296,
4.068625325898959
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[
1.1880998725,
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[
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[
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0.260926239341304,
1.4690991381034266
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[
1.1880998725,
... | [
true,
true,
true
] | Au2La4Sb2 | AuLa2Sb | A2BC | [
"Au",
"La",
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] | [
0.25,
0.5,
0.25
] | [57, 57, 57, 57, 51, 51, 79, 79] | 8 | 3 | 3 | [1, 1, 1] | [
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] | [
"alexandria_id:agm005758127"
] | data/MD/5547/MD_8041956952446153004665547.json | null | null |
PO_1006546056698192121644405 | 10065460566981921216444056623529527330151373837432924643520355339115140997389129185774084980287659534841904647796462944137212893002522791495748504376941559 | 2025-04-16T17:42:42 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -111.85674 | [
[
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[
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[
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[
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[
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[
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[
0.00018763,
0.0025... | [
[
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[
0,
0.06089357,
0
],
[
0.07597134,
0,
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]
] | false | null | null | null | null | null | 0.007983 | 0.00395 | null | CO_1957287690937083680377263 | 1957287690937083680377263188323413254725436907397809592029065108976523198219693131963210272016534970979202004925677395083729236374706638112070706505359720 | 6617793512885101477590637514775616272202927940802730143567951292798910133125181932983706335490473993738592008656140862887991615345965504890331422735880971 | [
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[
0,
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0
],
[
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0,
5.98015675
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] | [
[
1.6998570753279887,
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5.546515150278403
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[
1.2859252246720116,
1.2815472475,
0.44601394972159697
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[
2.9815216071502957,
3.8446417425000003,
2.748199064895836
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[
0.0042606928497046165,
1.2815472475,
3.2443300351041637
],
[
... | [
true,
true,
true
] | B2Ca2O8Sc2 | BCaO4Sc | A4BCD | [
"B",
"Ca",
"O",
"Sc"
] | [
0.14285714285714285,
0.14285714285714285,
0.5714285714285714,
0.14285714285714285
] | [20, 20, 21, 21, 5, 5, 8, 8, 8, 8, 8, 8, 8, 8] | 14 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aab_026__id_agm005049457__trajectory_1__frame_4"
] | [
"alexandria_id:agm005049457"
] | data/MD/7756/MD_6022682625598604451717756.json | null | null |
PO_1006525129256370793356473 | 10065251292563707933564730738041072102639808877602004721263006211131794846887992761105659769810657670555398234738757924791788421303275983706162980538929974 | 2025-04-16T17:41:26 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -86.989736 | [
[
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0.01144956
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[
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[
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[
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[
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0.03152108,
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[
-0.00249606,
-0.10... | [
[
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],
[
0,
3.11121555,
0
],
[
-0.34935298,
0,
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]
] | false | null | null | null | null | null | 0.138682 | 0.059026 | null | CO_9786511070466784421323222 | 9786511070466784421323222332943489689192807259523800045570894007856793697388428176322789746072215944044587836007430131726406345917433206181388362540478804 | 10227417608264799061146186500802536927144558950042510993794360741138098527250481643440483405103324635274284771879428757685328667765420227579681838213090381 | [
[
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0,
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[
0,
7.01768086,
0
],
[
0.04946679,
0,
13.2267811
]
] | [
[
2.0907552394306506,
5.410081616526958,
12.273573635103956
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[
0.7585359833773727,
4.978842601314849,
4.452915762623759
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[
3.5739693566226274,
1.4700021713148492,
8.044267717376242
],
[
2.241750100569349,
1.9012411865269587,
0.22360984489604424
],
... | [
true,
true,
true
] | In10Ni6Tm4 | In5Ni3Tm2 | A5B3C2 | [
"In",
"Ni",
"Tm"
] | [
0.5,
0.3,
0.2
] | [69, 69, 69, 69, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 28, 28, 28, 28, 28, 28] | 20 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_023__id_agm005617974__trajectory_0__frame_8"
] | [
"alexandria_id:agm005617974"
] | data/MD/2385/MD_5708973501463144521612385.json | null | null |
PO_1006593480991348421819538 | 10065934809913484218195385280207592943953670038078986621074061392927236627039273508861745791920122780260818936265871219318350413421530372924852715183280364 | 2025-04-16T18:55:55 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -43.452369 | [
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[
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[
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[
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[
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[
4.890257961784525e-18,
6.585189418137081,
4.474280821569... | [
true,
true,
true
] | H8Mg2Tb2 | H4MgTb | A4BC | [
"H",
"Mg",
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] | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [65, 65, 12, 12, 1, 1, 1, 1, 1, 1, 1, 1] | 12 | 3 | 3 | [1, 1, 1] | [
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] | [
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PO_1006585732406183199633870 | 10065857324061831996338705515201046807921694655066131922774076919133624040069716160352459944621438050219468768667009784586584941321600537592560172219917858 | 2025-04-16T17:50:49 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -26.172441 | [
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[
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[
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[
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0.56661909,
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[
0,
0,
1.32774824
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] | false | null | null | null | null | null | 0.002678 | 0.001339 | null | CO_7519005322457423382734650 | 7519005322457423382734650227923235126805378958579139236521267057450363572490648815949752361813153061819515261494683764812923652334775485655416811713710865 | 10694989885952399925635783292867950115947164965151946370959820592126717726761313467109483258404593983042154285196286701845162362569074337056692417406291495 | [
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0
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[
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[
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[
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0,
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[
1.78408577,
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] | [
true,
true,
true
] | LaOs2Sr | LaOs2Sr | A2BC | [
"La",
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"Sr"
] | [
0.25,
0.5,
0.25
] | [57, 76, 76, 38] | 4 | 3 | 3 | [1, 1, 1] | [
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] | [
"alexandria_id:agm003978020"
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PO_1006557934758234052030591 | 10065579347582340520305919758897857803198425702384243067018636244124217560619621546449938222220646101411723048526924092350596615352651572077338969884078120 | 2025-04-16T17:47:31 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -44.06453 | [
[
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[
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[
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[... | [
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[
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[
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] | false | null | null | null | null | null | 0.005298 | 0.00406 | null | CO_1188438292223458396697829 | 11884382922234583966978298198210215175150380909810986413743408983822697930243236524227401950687375623569195278322252744101049594565476272274244304277116405 | 142325902026322183002944119143315606727898952682709205246980699272843624456857292807685660694168990781434533424857110586477339793572519966911424361472317 | [
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[
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[
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[
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true,
true,
true
] | Bi6InPb5 | Bi6InPb5 | A6B5C | [
"Bi",
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] | [
0.5,
0.08333333333333333,
0.4166666666666667
] | [82, 82, 82, 82, 82, 83, 83, 83, 83, 83, 83, 49] | 12 | 3 | 3 | [1, 1, 1] | [
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] | [
"alexandria_id:agm006115333"
] | data/MD/4356/MD_1148211601081010275034356.json | null | null |
PO_1006588481975107755576206 | 10065884819751077555762066079892249265306677877743777708434923759583029735376316798131858750273985712550748379184279169871443975380579113972259579979196197 | 2025-04-16T17:47:45 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -41.919787 | [
[
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[
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[
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[
1.3e-7,
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[
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] | false | null | null | null | null | null | 0.368189 | 0.308434 | null | CO_1314386804549352733866494 | 13143868045493527338664943095790769939848134727249324054349910087689208218981653309279392379031999167138040247013299976924977285854577855994719776900070675 | 3190606538536906625487290923843414367872909417627259840437070460326735444406998562120335977735112252843305375895342107281414845742105271820327822317367365 | [
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[
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[
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[
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0.10971701108541705,
5.82774931... | [
true,
true,
true
] | Ce2Dy2Tc2 | CeDyTc | ABC | [
"Ce",
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"Tc"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [58, 58, 66, 66, 43, 43] | 6 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_022__id_agm005651543__trajectory_0__frame_27"
] | [
"alexandria_id:agm005651543"
] | data/MD/4701/MD_5740014511764234072744701.json | null | null |
PO_1006509729956316916417028 | 10065097299563169164170283879149362231198071431804391373876060257891614100489845963886529760099558576632418853615020207480016703116125437819712623934281139 | 2025-04-16T16:55:24 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -54.912456 | [
[
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[
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[
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[
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[
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0.0371085
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[
-0.01196099,
0.002352... | [
[
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[
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[
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1.85162867,
0.21679415
]
] | false | null | null | null | null | null | 0.104168 | 0.066983 | null | CO_6632124881163094380619609 | 6632124881163094380619609650707564090093380238250294221022830872295027559952317697912715088171413386740611692238691404152807770803010140404918646760238974 | 2087409453777435304305161438163750320656258405586249509206505462063487163478183397843379601723297755285120966101004908611055161322953089790478937401853722 | [
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[
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[
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] | [
[
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0.19020728781152985,
4.457730304693158
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[
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3.8172118506760717,
1.1031956282673603
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[
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2.4284054293239277,
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],
[
2.492306625104686,
3.589829052422233,
4.6308242883812065
],
[... | [
true,
true,
true
] | Nd2Pm6Rh2 | NdPm3Rh | A3BC | [
"Nd",
"Pm",
"Rh"
] | [
0.2,
0.6,
0.2
] | [61, 61, 61, 61, 61, 61, 60, 60, 45, 45] | 10 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_021__id_agm005750463__trajectory_0__frame_14"
] | [
"alexandria_id:agm005750463"
] | data/MD/2680/MD_1020058346544014963112680.json | null | null |
PO_1006524416065077735729096 | 10065244160650777357290969492812437025468999460472596264824539216385450556377063994040573625979705001052729193385072956899396959174472042361785646195273582 | 2025-04-16T18:03:25 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -54.729019 | [
[
0,
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[
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[
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[
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[
0.00582945,
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[
0,
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... | [
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[
0,
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0.12586733
],
[
0,
0.12586718,
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]
] | false | null | null | null | null | null | 0.006741 | 0.004081 | null | CO_1310824832779183618028112 | 13108248327791836180281129307894567824661929786523601657753676640082534213552140338564158652637270108830986733892497991670230861457284829378269041008874291 | 3615906252263934711141125789413336483615183157467747902508038474645815031928167239058464401827488552017767231913010403506962625708942272365224155030742462 | [
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[
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[
0,
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5.31499681
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] | [
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[
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[
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[
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4.647437239810687,
0.9476450758228904
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[
3.22948627977161,
4.102078708958671,
3.07295146... | [
true,
true,
true
] | H8Li2PtPu | H8Li2PtPu | A8B2CD | [
"H",
"Li",
"Pt",
"Pu"
] | [
0.6666666666666666,
0.16666666666666666,
0.08333333333333333,
0.08333333333333333
] | [3, 3, 94, 1, 1, 1, 1, 1, 1, 1, 1, 78] | 12 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aao_006__id_agm007429735__trajectory_0__frame_32"
] | [
"alexandria_id:agm007429735"
] | data/MD/6371/MD_7643835177431151188116371.json | null | null |
PO_1006516353899695325411840 | 10065163538996953254118400755426500856905829302306128243970197887903426800258931523327132909859374195186224525691859414632670927462063648291152010494261015 | 2025-04-16T18:06:19 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -29.355343 | [
[
-0.0003094,
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0.00100755
],
[
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[
0.00406941,
0.00152299,
0.00049036
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[
-0.00213022,
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0.00082542
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] | [
[
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[
0.01633741,
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],
[
-0.04440743,
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-0.33197965
]
] | false | null | null | null | null | null | 0.004373 | 0.002689 | null | CO_1316807174986118639992143 | 13168071749861186399921434490605724816001737191831944167068405643671030716273628871063336089690184171556298619002723498884535981252210496748708247647634724 | 103044412479510233863500092228782522544249687334346666780239832479804792223965995804975528315546144303217681044644701771893104046447393900421563615311062 | [
[
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0.01172951
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[
3.73948604,
3.24689006,
0.01172951
],
[
1.84037447,
0.68876685,
4.13536002
]
] | [
[
1.904733596219107,
0.7128534872412932,
4.01965426931116
],
[
7.926784765738802,
2.9666280645326775,
3.189624425880143
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[
5.222431669300975,
1.9545140700266428,
2.0167454864977263
],
[
2.5847771071448604,
0.9673622450870554,
1.1475644396645706
]
] | [
true,
true,
true
] | Mo2NiPb | Mo2NiPb | A2BC | [
"Mo",
"Ni",
"Pb"
] | [
0.5,
0.25,
0.25
] | [42, 42, 28, 82] | 4 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_053__id_agm004196615__trajectory_0__frame_22",
"alexandria_3d__file_alex_go_aag_053__id_agm004196615__trajectory_1__frame_0"
] | [
"alexandria_id:agm004196615"
] | data/MD/9155/MD_7466981205405152605729155.json | null | null |
PO_1006591336184907779884443 | 10065913361849077798844434427552691797265828860649162266498673585102047998670829308857258209035767371946567273049341816716525297850434115837411101029991365 | 2025-04-16T16:07:38 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -33.947996 | [
[
-0.32780583,
1.1e-7,
-1.1e-7
],
[
0.32780583,
-1.1e-7,
1.1e-7
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[
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-0.14423859,
-4e-8
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[
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0.12491427
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[
0.09585005,
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0.12491432
],
[
-0.09585005,
0.07211933,
-0.12491432... | [
[
27.19599544,
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0.00001084
],
[
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9.47164779,
0.00000167
],
[
0.00001084,
0.00000167,
9.47164463
]
] | false | null | null | null | null | null | 0.327806 | 0.1883 | null | CO_7141008981268525012828466 | 7141008981268525012828466316560768275033247146542675066087980308987904596881611751736669248191109727092560028136944705704803783823232357551457997737579022 | 4985463870322003908401992997159038764327170654085751042714806632174308033637481154659629313499340697214172278735027721343045642000271704081807871994972217 | [
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0.00000103
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[
-0.00000229,
7.34677259,
-4.24166023
],
[
0.0000012,
9.6e-7,
8.4833214
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] | [
[
1.9350372310504889,
2.448921715680804,
4.241665776978039
],
[
1.0018008089495112,
4.897850814319196,
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[
2.1524873884856364,
4.960026635163825,
4.241661772225641
],
[
2.152487947323187,
1.1933725699465751,
2.066983298672492
]... | [
true,
true,
true
] | Al2Ga6Ru | Al2Ga6Ru | A6B2C | [
"Al",
"Ga",
"Ru"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [13, 13, 31, 31, 31, 31, 31, 31, 44] | 9 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_046__id_agm005729299__trajectory_0__frame_9"
] | [
"alexandria_id:agm005729299"
] | data/MD/5446/MD_9031508608965837288235446.json | null | null |
PO_1006548216780115752384832 | 10065482167801157523848320216257993821758321185241747878966803328556914318149741365624945099257448637295566836313072390393389618291588446310119183452847362 | 2025-04-16T18:06:12 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -62.190619 | [
[
0.00002007,
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0
],
[
-0.00002007,
0.00001159,
0
],
[
0,
0,
0
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[
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0.00015085,
0
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[
0.0002612,
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0
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[
0,
0,
0
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[
-0.00030595,
0.00003375,
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],
[
0.00... | [
[
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0.01072539
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[
0.00568461,
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0.01857089
],
[
0.01072528,
0.01857071,
0.20425037
]
] | false | null | null | null | null | null | 0.005998 | 0.00289 | null | CO_8966730415781895951352527 | 8966730415781895951352527717087524209101911278945716118196873100286492465475110080992741999150170404764477585837228312754488684576761298356355271666909900 | 8327612901373516870432580238131315668131255275729599397324677404159775689300415099004602666719830823528266041852949103569536880451074855284246911930604167 | [
[
7.23734398,
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0.00010037
],
[
-3.61802553,
6.26809706,
0.00010037
],
[
-1.20696423,
-2.08984516,
7.77253774
]
] | [
[
0.0011809346282138488,
4.177869125795728,
0.00010037
],
[
3.618137515371786,
2.088940584204272,
0.00010037
],
[
0,
0,
0
],
[
-2.4048940150563354,
4.174011744445886,
3.88636924
],
[
4.8172482350563355,
0.0029528055541141462,
3.88636924
]... | [
true,
true,
true
] | ErSe6Tl3Y2 | ErSe6Tl3Y2 | A6B3C2D | [
"Er",
"Se",
"Tl",
"Y"
] | [
0.08333333333333333,
0.5,
0.25,
0.16666666666666666
] | [39, 39, 68, 81, 81, 81, 34, 34, 34, 34, 34, 34] | 12 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aab_030__id_agm004628385__trajectory_0__frame_4"
] | [
"alexandria_id:agm004628385"
] | data/MD/6028/MD_4294910090798141287316028.json | null | null |
PO_1006524180963962492311196 | 10065241809639624923111965332041154262666409213210678618888554030227636960904289013426341740492133970766861237833986864211635853552796813863368904079883591 | 2025-04-16T18:08:39 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -92.51686 | [
[
-0.00211141,
0.00680755,
0.00629917
],
[
0,
0.00891705,
0.00331186
],
[
0,
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-0.00390589
],
[
0.00211141,
0.00680755,
0.00629917
],
[
-0.00211141,
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-0.00629917
],
[
0,
0.00553154,
0.00390589
],
[... | [
[
0.63861894,
0,
0
],
[
0,
0.30803995,
-0.23343881
],
[
0,
-0.23343881,
0.47376474
]
] | false | null | null | null | null | null | 0.009512 | 0.004413 | null | CO_3176595874985427040025557 | 3176595874985427040025557145582051153495716751485034983758655893142914058055588691372431660289898535145454037066737379871630569863936374853905920776815439 | 8469041550901044011531178835101871837322557316387947461590838399115685073713615408910682415992136293654889330039319447939734077576084892052942022845390798 | [
[
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0,
0
],
[
0,
8.77897291,
0.12793344
],
[
-4.29488309,
-4.29100005,
6.0765731
]
] | [
[
-2.1260550458068526,
2.1535744176749234,
6.065864237710876
],
[
-1.4683078032496866e-16,
4.26337850713149,
3.055137704215303
],
[
4.2948831017777645e-8,
0.24989894249127037,
3.2154897968517338
],
[
2.126055045806852,
2.1535744176749234,
6.065864237710876... | [
true,
true,
true
] | Cl4La8Pt3Si | Cl4La8Pt3Si | A8B4C3D | [
"Cl",
"La",
"Pt",
"Si"
] | [
0.25,
0.5,
0.1875,
0.0625
] | [57, 57, 57, 57, 57, 57, 57, 57, 14, 78, 78, 78, 17, 17, 17, 17] | 16 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aab_040__id_agm004715872__trajectory_1__frame_10"
] | [
"alexandria_id:agm004715872"
] | data/MD/5337/MD_7258037528704277893405337.json | null | null |
PO_1006524299556873527362179 | 10065242995568735273621795756483546291054075202051026987264133422680131453072513709562843289338253869003717067794385269714738899861256600480741593486192654 | 2025-04-16T16:07:25 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -38.394305 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.0043494
],
[
0,
0,
-0.0043494
]
] | [
[
-0.12246864,
0,
0
],
[
0,
-0.12246864,
0
],
[
0,
0,
2.06932979
]
] | false | null | null | null | null | null | 0.004349 | 0.002175 | null | CO_1814988795226318811089854 | 1814988795226318811089854011109229865157551791883552636897694902547115407265013684959718490582617485231481459419952165715101059920508169634751228924386421 | 10790380625337658030828855161222994725187194989751952335948096511787554045500644591826197969869520107497952087343043412127270006842163683086880091764433085 | [
[
3.84863543,
0,
0
],
[
0,
3.84863543,
0
],
[
0,
0,
5.64418502
]
] | [
[
1.924317715,
1.924317715,
0
],
[
1.924317715,
1.924317715,
2.82209251
],
[
0,
0,
4.2794770724793985
],
[
0,
0,
1.3647079475206016
]
] | [
true,
true,
true
] | GaPu2Si | GaPu2Si | A2BC | [
"Ga",
"Pu",
"Si"
] | [
0.25,
0.5,
0.25
] | [14, 31, 94, 94] | 4 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aae_012__id_agm001120423__trajectory_0__frame_10"
] | [
"alexandria_id:agm001120423"
] | data/MD/0245/MD_1073089766619888353340245.json | null | null |
PO_1006510501995649908174396 | 10065105019956499081743962847774806607072402767352357543691652162782983204075937137556309140465128746084976898520619142397883250148800103657601749658804171 | 2025-04-16T21:57:13 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -23.646552 | [
[
0.00178903,
-0.01136286,
6.26053091
],
[
0.0003456,
0.01223667,
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],
[
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0.00313015,
2.80512666
],
[
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-3.76353181
],
[
0.003991,
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0.17873224
],
[
-0.00244717,
0.0163745... | [
[
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0.18474125,
0.03526783
],
[
0.18474123,
-45.40799714,
0.02982573
],
[
0.03526783,
0.02982574,
-21.52331865
]
] | false | null | null | null | null | null | 6.260541 | 3.159951 | null | CO_1485463456505597360538842 | 1485463456505597360538842891287729020517353810275163157599091050549238978213457917907680010551694001569199098265716856879409431412527118325504824033875701 | 3892730980375309834795510838322695953483426267811540212148629569740251377924025085480692223162699025038071380243464714309533099861280114099901995036393558 | [
[
5.48789438,
-0.00001465,
0.00018519
],
[
0.00006496,
5.2789708,
-0.00032509
],
[
0.00526097,
-2.63007645,
19.70387825
]
] | [
[
1.9051103207918436,
1.5304846950768978,
5.59217411533269
],
[
4.64937798874327,
1.5312353161139045,
10.62909294405608
],
[
4.644031175842611,
4.1619704795001375,
0.48888753099033067
],
[
1.9140247523636016,
-1.108365406555981,
15.72190053007791
],
[
... | [
true,
true,
true
] | Er2Hf2Th2 | ErHfTh | ABC | [
"Er",
"Hf",
"Th"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [68, 68, 72, 72, 90, 90] | 6 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aac_026__id_agm003600122__trajectory_0__frame_1"
] | [
"alexandria_id:agm003600122"
] | data/MD/5019/MD_1147041115454781982195019.json | null | null |
PO_1006529483932687505153707 | 1006529483932687505153707879773153706435599562532689963611777950819046187773023971121728456241932293608507578975144032988826800841409279597985203524461838 | 2025-04-16T21:56:50 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -19.496836 | [
[
0,
0,
0.00798468
],
[
0,
0,
-0.00454371
],
[
0,
0,
-0.00747576
],
[
0,
0,
0.00403479
]
] | [
[
1.10841695,
0.00429986,
0
],
[
0.00429986,
0.18354546,
0
],
[
0,
0,
0.2807702
]
] | false | null | null | null | null | null | 0.007985 | 0.00601 | null | CO_1062819018643960256305800 | 10628190186439602563058003378224852770326454972262467842310754450037110501082927941927637130288128160759081958549338253362007742907100693331306783522234915 | 3944064138244133125584153076822908279575848885362912934327246627607346211236640428439449488806364685694934193600811009465783141996196159042189206399583283 | [
[
2.8267716,
0.01312031,
0
],
[
-0.01685579,
3.6617833,
0
],
[
0,
0,
6.77373468
]
] | [
[
0,
0,
6.276552037716551
],
[
1.4049579049999998,
1.8374518050000002,
2.267525092628128
],
[
0,
0,
3.430138431297267
],
[
1.4049579049999998,
1.8374518050000002,
4.960121070620706
]
] | [
true,
true,
true
] | As2CuPt | As2CuPt | A2BC | [
"As",
"Cu",
"Pt"
] | [
0.5,
0.25,
0.25
] | [33, 33, 29, 78] | 4 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_041__id_agm003169659__trajectory_0__frame_18"
] | [
"alexandria_id:agm003169659"
] | data/MD/5710/MD_1009615375339054151885710.json | null | null |
PO_1006521580070433605397832 | 10065215800704336053978321446070203779018943290581503264959389225909858288494994967141157525029711746470937064342480782332371042542594096415434315227215391 | 2025-04-16T22:04:30 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -113.77246 | [
[
0.02127702,
0.01238499,
0.00878455
],
[
-0.02127702,
-0.01238499,
-0.00878455
],
[
-0.02415784,
-0.01406186,
-0.03418537
],
[
0.00802016,
0.0046684,
0.01232594
],
[
0.01541812,
0.00046678,
0.00033108
],
[
-0.04402707,
-0.00277... | [
[
0.68625656,
0.61510262,
0.43628636
],
[
0.61510262,
-0.01242983,
0.25395478
],
[
0.43628636,
0.25395478,
-0.1903428
]
] | false | null | null | null | null | null | 0.044159 | 0.022767 | null | CO_4120980484720099265666200 | 4120980484720099265666200565775404255172889085608467749909600956771050265237951789812677004701014675631941160147921097089993344227495883890251056438594154 | 7305559989802952969430396504779616771012536263665825668404331394630679038135976848731590328955616338269013958893975832306828723057853819864377475226243585 | [
[
6.29276012,
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-0.75181732
],
[
2.18601345,
5.99530516,
-0.75181732
],
[
2.18601345,
1.27244079,
5.90675949
]
] | [
[
6.571196933457395,
3.824980599466564,
2.713021878232506
],
[
4.093590086542604,
2.382808310533436,
1.6901029717674934
],
[
4.82128967300222,
2.8063897094984225,
4.7315647448464775
],
[
7.788223546452865,
4.533390838865639,
0.8589400629752241
],
[
... | [
true,
true,
true
] | Ni12P3Pa2Rh | Ni12P3Pa2Rh | A12B3C2D | [
"Ni",
"P",
"Pa",
"Rh"
] | [
0.6666666666666666,
0.16666666666666666,
0.1111111111111111,
0.05555555555555555
] | [91, 91, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 15, 15, 15, 45] | 18 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aab_003__id_agm004502237__trajectory_0__frame_7"
] | [
"alexandria_id:agm004502237"
] | data/MD/9616/MD_3740349838421158667599616.json | null | null |
PO_1006545933694873571384788 | 10065459336948735713847884235679587383256497801435055287335476625093387951892329202820473835940186066332728452043776747002295517405649673606492475490922348 | 2025-04-16T21:51:00 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -43.410915 | [
[
0,
0,
0
],
[
0.29493472,
-0.19091301,
0.21680828
],
[
-0.29493472,
0.19091301,
-0.21680828
],
[
0,
0,
0
],
[
0.0115006,
-0.00071944,
-0.11299515
],
[
0.08439752,
0.03802035,
0.10810174
],
[
0.33961286,
-0.30797... | [
[
-2.90811571,
-5.39289275,
10.37261147
],
[
-5.39289291,
-16.40819025,
-0.09456942
],
[
10.37261168,
-0.09456924,
-11.38334265
]
] | false | null | null | null | null | null | 0.517013 | 0.217721 | null | CO_1124798221211745741998428 | 11247982212117457419984283988019714426697779428684377680754660452243493581661648732234759605425840637420386084910695628893902297389492587202880190864028837 | 5703125939580505205071365106642470838664587016548144533286123424900506983072528888510706773929115201302295212104892413078156549639697582102013588528326321 | [
[
-4.62267707,
-0.08431605,
0.11988405
],
[
2.07335535,
4.4236811,
-0.0187426
],
[
-0.7509847,
-2.23818794,
-6.6403948
]
] | [
[
0.6611853249999999,
1.0927465799999998,
-3.3295687000000003
],
[
-3.627192974728663,
-1.7041596183073444,
-4.987429573839472
],
[
-1.746468795271336,
-0.6183443716926555,
-1.5330811761605279
],
[
0,
0,
0
],
[
-3.272669120483786,
-0.1293892570... | [
true,
true,
true
] | H8Ga2LaNi | Ga2H8LaNi | A8B2CD | [
"Ga",
"H",
"La",
"Ni"
] | [
0.16666666666666666,
0.6666666666666666,
0.08333333333333333,
0.08333333333333333
] | [57, 31, 31, 28, 1, 1, 1, 1, 1, 1, 1, 1] | 12 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aao_006__id_agm007226029__trajectory_0__frame_4"
] | [
"alexandria_id:agm007226029"
] | data/MD/6161/MD_1036944811775460440016161.json | null | null |
PO_1006550143659721593039181 | 10065501436597215930391812184178920775403265496474403219824817084411155589673973010891884346597129017428990343684180075921572836255505763777128604578563625 | 2025-04-16T21:52:07 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -63.498638 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0047297,
0,
0
],
[
-0.00236485,
0.00409604,
0
],
[
-0.00236485,
-0.00409604,
0
],
[
0.10886311,
0,
0
],
[
-0.05443156,
0.09427822,
0
],
[
-0.05443155,
-0.09427822,
... | [
[
-0.28780754,
1e-8,
0
],
[
1e-8,
-0.28780753,
0
],
[
0,
0,
-0.6255822
]
] | false | null | null | null | null | null | 0.108863 | 0.038048 | null | CO_3230616408848226105433340 | 3230616408848226105433340896518436918566580808392798123269188050926000032588606853867123539641368148798276646340584603462528779965891584254914752812421124 | 1773079451538720856256648917011409197205376525350457170427352861198270411909454782913085196369509523522830027120134107684939057318123816060413104667702030 | [
[
15.14008429,
0,
0
],
[
-7.57004263,
13.11169733,
0
],
[
0,
0,
4.57095046
]
] | [
[
-0.000007893375639380426,
8.74113592389911,
0
],
[
7.570049553375641,
4.37056140610089,
0
],
[
10.867014121964647,
0,
0
],
[
-5.433507409098077,
9.411110091516944,
0
],
[
2.1365349471334296,
3.7005872384830547,
0
],
[
4.9196795495... | [
true,
true,
true
] | I12Rb5Tm3 | I12Rb5Tm3 | A12B5C3 | [
"I",
"Rb",
"Tm"
] | [
0.6,
0.25,
0.15
] | [37, 37, 37, 37, 37, 69, 69, 69, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53] | 20 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aaf_003__id_agm003225687__trajectory_0__frame_7"
] | [
"alexandria_id:agm003225687"
] | data/MD/6432/MD_3408200550068301597436432.json | null | null |
PO_1006559813506165913012839 | 10065598135061659130128395062033844634413436606760487650268539327508459596689640318106083609338435261773474868556156707507515309042696046728042856169738342 | 2025-04-16T21:57:13 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -73.820502 | [
[
-0.02582176,
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[
0.02582176,
0.00459424,
0.00505422
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[
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0
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[
0.00105845,
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0.00541242
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[
-0.00105845,
0.01190332,
-0.00541242
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[
-0.03087742,
0.00162685,
0.00961625
],
... | [
[
-0.04165898,
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[
-0.22788602,
0.92745963,
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[
-0.28234058,
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0.50546534
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] | false | null | null | null | null | null | 0.035608 | 0.022974 | null | CO_2802892074446484972675465 | 2802892074446484972675465129711712758601298082914138934833827552090289544129474403190897761597004938774686536938890986099046140845738661620514281477498795 | 12811742716367234015491721094125928770943464964609616663694600982837158442522158249298247968417341585032776497963006994089756692779254044428756007609529040 | [
[
5.26037766,
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[
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5.9482369,
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[
-0.36368025,
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7.31964521
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] | [
[
2.951203631528781,
4.0754993896701075,
0.4410397899973082
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[
1.4165718084712189,
1.4329102003298926,
2.8743166200026913
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[
2.63018883,
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[
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1.570991167471391,
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],
[
-0.3892281... | [
true,
true,
true
] | K2O8Sb3 | K2O8Sb3 | A8B3C2 | [
"K",
"O",
"Sb"
] | [
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] | [19, 19, 51, 51, 51, 8, 8, 8, 8, 8, 8, 8, 8] | 13 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_019__id_agm005624184__trajectory_0__frame_14"
] | [
"alexandria_id:agm005624184"
] | data/MD/7756/MD_6022682625598604451717756.json | null | null |
PO_1006539073109102515312002 | 10065390731091025153120025179365712092591189883270774305948722206604990055500344794559643312955342293371315933402517757906147391580798794163847125553604423 | 2025-04-16T22:04:30 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -70.592689 | [
[
0,
0,
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[
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0,
0.00486224
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[
0,
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[
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[
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[
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[
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[
0,
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0.0003861
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[
0,
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... | [
[
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[
0,
0.0854539,
0
],
[
0,
0,
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]
] | false | null | null | null | null | null | 0.004862 | 0.001836 | null | CO_1333064792469464905740864 | 13330647924694649057408647836033027001071255569288111701202992846419825738916023765760172382624188592744685578840352098204390672571671500252006398530668216 | 1194246160813766001638701487434469005102411987641982009701724484140331618027795473285822368855881322666242638259198423580538706009372036497535503036753582 | [
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[
0,
3.99641106,
0
],
[
-1.99820553,
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12.11797441
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] | [
[
0.0000019782234746230052,
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4.016883970849183
],
[
1.9982035517765253,
1.9982075481875852,
8.101090439150818
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[
0,
0,
0
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[
9.324582060170883e-18,
9.324582060170883e-18,
10.189625873488945
],
[
1.9982055300000001,
... | [
true,
true,
true
] | Cl2K3O5Tc2 | Cl2K3O5Tc2 | A5B3C2D2 | [
"Cl",
"K",
"O",
"Tc"
] | [
0.16666666666666666,
0.25,
0.4166666666666667,
0.16666666666666666
] | [19, 19, 19, 43, 43, 17, 17, 8, 8, 8, 8, 8] | 12 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aab_018__id_agm004491305__trajectory_2__frame_0"
] | [
"alexandria_id:agm004491305"
] | data/MD/1590/MD_1313624689188953211091590.json | null | null |
PO_1006576616782521078779059 | 10065766167825210787790597073605494681098755777494560475861854008574140054327434903610638616692741862369635195469047999087912249027890183783064378152082437 | 2025-04-16T22:04:30 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -17.867686 | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
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[
0,
0,
0.01521406
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] | [
[
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0,
0
],
[
0,
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0
],
[
0,
0,
-0.08862368
]
] | false | null | null | null | null | null | 0.015214 | 0.007607 | null | CO_2141436754488179506215265 | 2141436754488179506215265048960079207395961819212042006602415143900692299251724663497517386873572703699395847316154251356875751771922501363472911810978589 | 7360368552889140193641234506023435060353908053078907461505498159382950095888059648715885660211880475564852721729110880835490821246029176917301959648693162 | [
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0,
0
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[
0,
3.77888092,
0
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[
0,
0,
7.68733631
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] | [
[
1.88944046,
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3.843668155
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[
1.88944046,
1.88944046,
0
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[
0,
0,
5.986359327812937
],
[
0,
0,
1.700976982187063
]
] | [
true,
true,
true
] | Cd2EuLu | Cd2EuLu | A2BC | [
"Cd",
"Eu",
"Lu"
] | [
0.5,
0.25,
0.25
] | [63, 71, 48, 48] | 4 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aae_017__id_agm001126860__trajectory_1__frame_10"
] | [
"alexandria_id:agm001126860"
] | data/MD/1521/MD_3626007628570676755951521.json | null | null |
PO_1006583872712618357354435 | 1006583872712618357354435787037512053705969782418455968561920320665246082394514195229439034463862848092341353631675716564017376575494516715166903359825945 | 2025-04-16T21:13:01 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -53.965844 | [
[
0,
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[
0,
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[
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[
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[
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[
0,
0.00894055,
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[
0,
0.00605406,
0... | [
[
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0
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[
0,
0.43305684,
0.0515778
],
[
0,
0.05157759,
0.16064115
]
] | false | null | null | null | null | null | 0.026941 | 0.015023 | null | CO_5985398048059589046631870 | 5985398048059589046631870810186857182524267389822250957065830928036614877631314145855011406096820663907802702319999340888336705105900864997935272101652387 | 523678788748557489689370575361477259590342448398021663152255270112612747293188572328111486886064351107538695360864879218013858131424465658538387100878890 | [
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0
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[
0,
8.71162347,
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[
0,
1.09527576,
12.43670927
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] | [
[
3.4416385500000004,
1.000025288808643,
9.499474901833983
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[
1.14721285,
8.806873941191357,
1.3383225281660174
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[
3.4416385500000004,
4.207023092252329,
6.355125026311502
],
[
1.14721285,
5.59987613774767,
4.482672403688499
],
[
3.441638550000... | [
true,
true,
true
] | Ag6In12Tl2 | Ag3In6Tl | A6B3C | [
"Ag",
"In",
"Tl"
] | [
0.3,
0.6,
0.1
] | [81, 81, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 47, 47, 47, 47, 47, 47] | 20 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_035__id_agm006044251__trajectory_0__frame_74"
] | [
"alexandria_id:agm006044251"
] | data/MD/2134/MD_3814636424068591377522134.json | null | null |
PO_1006580990788885413740150 | 10065809907888854137401508409020149557598941750976591823003154840391739819227824906045964717657081611982739515175461768501597558921839869655863339080033912 | 2025-04-16T22:03:29 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -210.566133 | [
[
0.00829549,
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0.00691614
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[
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0.00933251,
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[
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[
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0.00675022
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[
0.00255091,
0.00089424,
0.00092805
],
[
-0.00255091,
0.000524... | [
[
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[
0.01495688,
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0.13685336
],
[
-0.01007534,
0.13685336,
0.09877746
]
] | false | null | null | null | null | null | 0.018145 | 0.010278 | null | CO_8853875770596353035518948 | 8853875770596353035518948616003157947335433274093241916649187618987578892567003596110617198555784017211444414429850859168263273305672228271733467491807946 | 13322510745832882007544660864695918425077305708401575320497074788894791340048935613741854127296766782989826402601268349234265789406816688528398358408472460 | [
[
11.79985604,
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0.2279475
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[
6.76288981,
6.84869555,
0.07895426
],
[
5.03696622,
-2.83849076,
6.60449475
]
] | [
[
8.010091318987183,
1.9849936155508632,
4.647524123403505
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[
15.589632666113499,
2.8843905201707436,
4.041666992435601
],
[
11.446274572538806,
3.1805552894707363,
1.4959511685832798
],
[
12.15342558185268,
-0.48547166228326977,
3.965482211745351
],
... | [
true,
true,
true
] | C8Cd2K4O20 | C4CdK2O10 | A10B4C2D | [
"C",
"Cd",
"K",
"O"
] | [
0.23529411764705882,
0.058823529411764705,
0.11764705882352941,
0.5882352941176471
] | [19, 19, 19, 19, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 48, 48] | 34 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_017__id_agm006219418__trajectory_1__frame_21"
] | [
"alexandria_id:agm006219418"
] | data/MD/3239/MD_4643479248983920863753239.json | null | null |
PO_1006565385297400459313269 | 10065653852974004593132696877791264883609413394564325348413395356779843767262959538756760623634668594094687343509564122479414055315918721624628978754687992 | 2025-04-16T21:57:13 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -17.718588 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1263906,
0,
0
],
[
0,
0.66855659,
0
],
[
0,
0,
0.14632716
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_2831451501758101179515799 | 2831451501758101179515799444749763942638013349131869945164088024439525868246600738216961844744024916837817296864471893586361700237410775593891598426321234 | 9693168840011175286608068541316386175814069597780724616521231989159549546912417847206253063108653681031883830030144194362226665921810438283061462140401715 | [
[
3.00489759,
0,
0
],
[
0,
4.95167789,
0
],
[
0,
0,
4.69840646
]
] | [
[
1.502448795,
0,
2.34920323
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[
0,
2.475838945,
2.34920323
],
[
0,
0,
0
],
[
1.502448795,
2.475838945,
0
]
] | [
true,
true,
true
] | AuOsSe2 | AuOsSe2 | A2BC | [
"Au",
"Os",
"Se"
] | [
0.25,
0.25,
0.5
] | [79, 76, 34, 34] | 4 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_075__id_agm003844473__trajectory_1__frame_13"
] | [
"alexandria_id:agm003844473"
] | data/MD/8759/MD_2072694802481002899258759.json | null | null |
PO_1006508620759838646588450 | 10065086207598386465884502057316421617204168758604370576387438952241638630575109486122510759590396839376930206040729581046342538177582026873781726004743183 | 2025-04-16T21:17:32 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -64.64539 | [
[
0.00332974,
-0.00246511,
0
],
[
-0.00332974,
0.00246511,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00273219,
0.00202272,
0
],
[
0.00273219,
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0
],
[
-0.00243543,
0.00180302,
0
],
[
0.00243543,
... | [
[
0.03538025,
0.03990933,
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],
[
0.03990933,
0.05974147,
-0.02771194
],
[
-0.02051609,
-0.02771202,
0.05256361
]
] | false | null | null | null | null | null | 0.004143 | 0.002365 | null | CO_1698437459722403379761230 | 1698437459722403379761230734765296959693183007168620422191638866770320813252412180673565475974158175908666835622444739989144648170331472942738913006532895 | 7150551197525667061385467617079150380436015014984123669841347573291353872066097186332768381855733910729160287691098415378361736380620086736069989249730692 | [
[
7.92660921,
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-0.00058262
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[
-2.66937632,
7.47286486,
-0.00058262
],
[
-2.16124229,
-2.91928907,
9.59423308
]
] | [
[
4.072992452109125,
1.3514440825751817,
2.3979756500000002
],
[
-0.9770018521091257,
2.8304523974248177,
7.19509219
],
[
-1.080621145,
-1.459644535,
4.79711654
],
[
0,
0,
0
],
[
0.6517917963801837,
3.8842674412249223,
2.3979756500000002
... | [
true,
true,
true
] | Cl10Na2Nd2Tl2 | Cl5NaNdTl | A5BCD | [
"Cl",
"Na",
"Nd",
"Tl"
] | [
0.625,
0.125,
0.125,
0.125
] | [11, 11, 60, 60, 81, 81, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17] | 16 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aab_055__id_agm005068192__trajectory_0__frame_38",
"alexandria_3d__file_alex_go_aab_055__id_agm005068192__trajectory_1__frame_0",
"alexandria_3d__file_alex_go_aab_055__id_agm005068192__trajectory_2__frame_0"
] | [
"alexandria_id:agm005068192"
] | data/MD/1623/MD_3460689855566182882231623.json | null | null |
PO_1006583100169623825972526 | 10065831001696238259725266385571903674000749720450515000445685538391933899012717323003356602693155079747297404133650328323550038352610438928390821063834546 | 2025-04-16T21:13:01 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -51.92721 | [
[
0.07856508,
-0.15175812,
-0.28292241
],
[
-0.07856508,
-0.15175812,
-0.28292241
],
[
0.07856508,
0.15175812,
0.28292241
],
[
-0.07856508,
0.15175812,
0.28292241
],
[
0,
-0.2420661,
0.71074042
],
[
0,
0.2420661,
-0.71074042... | [
[
-7.28665346,
0,
0
],
[
0,
12.4898959,
-8.25720597
],
[
0,
-8.25720592,
-19.23580307
]
] | false | null | null | null | null | null | 0.750831 | 0.466985 | null | CO_4618557683680832602104096 | 4618557683680832602104096608884919786666035576686608918230961398161198117764047764263359277520840570231289723677292548314693985107548084321224129247755958 | 1660446872481094405348504829781417884957574192344458186307309689931268070379384842238886713367079104307251135579021449902474205748608376927486707434334865 | [
[
3.16480178,
3.07185037,
0.20351178
],
[
-3.16480178,
3.07185037,
0.20351178
],
[
0,
2.766727,
19.6164753
]
] | [
[
-1.6006195145188191,
4.6434322008003575,
2.418065312065216
],
[
1.6006195145188191,
4.6434322008003575,
2.418065312065216
],
[
-1.6006195145188191,
4.266995539199643,
17.605433547934783
],
[
1.6006195145188191,
4.266995539199643,
17.605433547934783
],
... | [
true,
true,
true
] | H2Pb5Sc4 | H2Pb5Sc4 | A5B4C2 | [
"H",
"Pb",
"Sc"
] | [
0.18181818181818182,
0.45454545454545453,
0.36363636363636365
] | [21, 21, 21, 21, 1, 1, 82, 82, 82, 82, 82] | 11 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aak_003__id_agm006263128__trajectory_0__frame_19"
] | [
"alexandria_id:agm006263128"
] | data/MD/6624/MD_1107602125984213145766624.json | null | null |
PO_1006583041071475638250025 | 10065830410714756382500255098099764600970780351416198968081711161217344890447268682186455072419039580642744655661967559473847420695840158558070035498011044 | 2025-04-17T17:35:57 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -27.229024 | [
[
-0.0250275,
0,
-0.19171572
],
[
0.08034775,
0,
0.22113336
],
[
-0.02858171,
0,
-0.00981319
],
[
-0.02673854,
0,
-0.01960444
]
] | [
[
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0,
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[
0,
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0
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[
0.50876646,
0,
3.66891782
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] | false | null | null | null | null | null | 0.235278 | 0.122999 | null | CO_3398890688433986780067826 | 339889068843398678006782662065805956008074176304500463863750675853768773010076700850066848395572830762233128142181505162118560419371197111287118176541322 | 10652735401512280560096502805954424608237942803733033757917838807705839601551026262794461906625583671369828571470810576951054522235556013352445278831589421 | [
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[
0,
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0
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[
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0,
5.48513001
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] | [
[
0.4737687945013675,
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[
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0,
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[
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0,
4.667307003303054
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[
2.3322986734018296,
1.849286125,
2.1601574434635675
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] | [
true,
true,
true
] | CoCrS2 | CoCrS2 | A2BC | [
"Co",
"Cr",
"S"
] | [
0.25,
0.25,
0.5
] | [24, 27, 16, 16] | 4 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_037__id_agm005770230__trajectory_0__frame_8"
] | [
"alexandria_id:agm005770230"
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PO_1006582885872463868997197 | 100658288587246386899719757323570316039672883797118035349465645439662360503968170815489912939855192482868223912294407603183594741736437633787128965151166 | 2025-04-17T17:35:57 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -43.125252 | [
[
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[
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[
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[
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-0.001... | [
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[
0,
1.18404964,
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[
0,
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] | false | null | null | null | null | null | 0.13506 | 0.05154 | null | CO_7819923836432900095796173 | 7819923836432900095796173698564142626423423980248310116547097323307627842376502319697511419681162728904503478644939006045681898778597434814147515728920055 | 2556286409883140938644666759980352010316380144343088396820942073341072153460659335459241579549706610949296533865066176030537935154039833743506236667819065 | [
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[
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[
0,
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] | [
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[
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[
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[
2.703193526625571,
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5.335227392632036
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[
... | [
true,
true,
true
] | Hg4N4Tl4 | HgNTl | ABC | [
"Hg",
"N",
"Tl"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [81, 81, 81, 81, 80, 80, 80, 80, 7, 7, 7, 7] | 12 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_050__id_agm005587783__trajectory_0__frame_176"
] | [
"alexandria_id:agm005587783"
] | data/MD/6804/MD_3196668873230595067026804.json | null | null |
PO_1006519710589150749832608 | 10065197105891507498326081144919525430398232711505343097181642509939479784855191756211625075578778768826432540906756919328837001995789744148720792378857678 | 2025-04-16T21:22:14 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -48.64001 | [
[
0.04540279,
0.05684241,
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[
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[
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[
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[
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[
0.03354006,
0.1090258... | [
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[
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1.61533368
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[
0.66230958,
1.61533367,
3.06595682
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] | false | null | null | null | null | null | 0.205009 | 0.10685 | null | CO_2692462331350005286040873 | 2692462331350005286040873010416261050515563363002118748875728265574448432144740634278311816848172301371392214383319858804117447361548921548826679747510849 | 11320886317941615923516332047856851319255980230351235165991433104172087481041414823107969285939505907838480676734113904232485971536841208781656021851115135 | [
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[
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] | [
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[
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[
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[
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5.456003067387931,
5.395065851045257
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[
... | [
true,
true,
true
] | Br2F2S10 | BrFS5 | A5BC | [
"Br",
"F",
"S"
] | [
0.14285714285714285,
0.14285714285714285,
0.7142857142857143
] | [16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 35, 35, 9, 9] | 14 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_023__id_agm005785435__trajectory_0__frame_16"
] | [
"alexandria_id:agm005785435"
] | data/MD/4623/MD_5965427875080956271324623.json | null | null |
PO_1006542820294564573344157 | 10065428202945645733441575667827910963137745688301983325112120802828465366680976584388452447653653644221468766131465654260839904738418781390901796408733346 | 2025-04-16T22:04:30 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -78.334572 | [
[
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0
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[
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[
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[
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[
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[
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[
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[
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0
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[
0,
4.2656502,
0
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[
0,
0,
4.2656502
]
] | false | null | null | null | null | null | 0.037586 | 0.015487 | null | CO_7707048016190299804045215 | 770704801619029980404521531198275969731379315094531963838070837177048453064642643932398146620681660707254346727718690596470979731943614152052516140170605 | 2386940497118704832234908661895284620482602345393414193935323932736143394082465046589630270943605547896715055781356073658250550091321254597369237133801669 | [
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[
0,
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0
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[
0,
0,
5.70178675
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] | [
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0
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2.850893375
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[
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0
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[
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[
2.564149619042108,
1.4003794662680351,
1.4003794662680351
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[
2.56414... | [
true,
true,
true
] | Ac2CrO6Ru | Ac2CrO6Ru | A6B2CD | [
"Ac",
"Cr",
"O",
"Ru"
] | [
0.2,
0.1,
0.6,
0.1
] | [89, 89, 24, 44, 8, 8, 8, 8, 8, 8] | 10 | 4 | 3 | [1, 1, 1] | [
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] | [
"alexandria_id:agm004985683"
] | data/MD/1385/MD_8868905240879524809141385.json | null | null |
PO_1006581376654772947384409 | 10065813766547729473844095414431669791426768746609356356961743519844111721963428773329722969671871768634178117122236074673496157091745488688363271655210821 | 2025-04-16T22:03:29 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -52.178247 | [
[
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[
0.0025205,
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[
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[
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[
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0.007541
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[
0.00207602,
0.00077877... | [
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[
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[
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0.01165798,
0.71412572
]
] | false | null | null | null | null | null | 0.011186 | 0.007312 | null | CO_2266126062157689173218093 | 2266126062157689173218093521717471393771752188947941196747132517133466999937551235024262047317545650059487933446570977066987450531329043295316901635188045 | 7516117736834039440909548540878303377147766213706816909082844658333442391428887977888186961318019719215222716264897645729241885028190316928495011947903973 | [
[
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[
1.04165406,
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3.8198287
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[
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8.46563136
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] | [
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2.5448782326165644
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[
1.2099921492540398,
6.214814294847246,
10.811916677383437
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[
1.588383206627458,
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9.437429572535638
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[
4.0941581340472855,
2.3608422435567555,
7.938947060062648
],
[
... | [
true,
true,
true
] | Mg6Pt4Sm2 | Mg3Pt2Sm | A3B2C | [
"Mg",
"Pt",
"Sm"
] | [
0.5,
0.3333333333333333,
0.16666666666666666
] | [62, 62, 12, 12, 12, 12, 12, 12, 78, 78, 78, 78] | 12 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_027__id_agm005767134__trajectory_1__frame_8"
] | [
"alexandria_id:agm005767134"
] | data/MD/6811/MD_1147242958427117710696811.json | null | null |
PO_1006586805294641195248514 | 10065868052946411952485146124394119228699321623064608910005742504814140383989883163235039616506371352386608236417585870320179452143096299537203856638566491 | 2025-04-16T22:03:29 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -192.033 | [
[
0,
0,
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],
[
0,
0,
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[
0,
0,
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[
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[
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[
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0.01933137,
0.01874174
],
[
0.0042049,
-0.01933137,
0.01874174... | [
[
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0,
0
],
[
0,
-0.42484642,
0
],
[
0,
0,
0.13978749
]
] | false | null | null | null | null | null | 0.027251 | 0.011575 | null | CO_2269107361735659759138120 | 2269107361735659759138120956430150445824803727409284603145391508443058504632233064535564723517105037865161984119447633716065784841554314613329956170537681 | 6307561927922627580145906732775120507502953723443292977562160467738286995660070005658493747893601658933350197844370535328084953165208729141012895012885626 | [
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0
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[
0,
7.54770646,
0
],
[
0,
0,
10.734953
]
] | [
[
4.7817046425,
0,
10.120391325587022
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[
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3.77385323,
5.98203817441298
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[
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[
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3.77385323,
4.752914825587021
],
[
0.1749159034317642,
2.724368044627026,
9.0546129539006
],
... | [
true,
true,
true
] | Cr4O20Te8 | CrO5Te2 | A5B2C | [
"Cr",
"O",
"Te"
] | [
0.125,
0.625,
0.25
] | [24, 24, 24, 24, 52, 52, 52, 52, 52, 52, 52, 52, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8] | 32 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_032__id_agm006015551__trajectory_0__frame_32"
] | [
"alexandria_id:agm006015551"
] | data/MD/7684/MD_8152419242462386442847684.json | null | null |
PO_1006529526983233659663722 | 10065295269832336596637227904814197634431415535377511483927329545153297997398534859384789782949616330039117940890366882624407765441145303769519076087730591 | 2025-04-16T22:03:29 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -9.525434 | [
[
0,
0,
0
],
[
0,
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0.01807356
],
[
0,
0.01904042,
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[
0,
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[
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[
0,
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],
[
0,
0.02730895,
0.0107367
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[... | [
[
0.12741463,
0,
0
],
[
0,
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],
[
0,
-0.37603199,
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]
] | false | null | null | null | null | null | 0.054508 | 0.035718 | null | CO_5234154173835073524437488 | 5234154173835073524437488025532436941622536765412412184560322518709786747206379237158247444384672455007322328270626190231707513851139429950946953744737284 | 6753684834744634932312401761726667986362861879902124048290941475996605536028786356038617685032089715812530811339975921572277559560311200366499579151141804 | [
[
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0
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[
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7.1564885,
0.26884795
],
[
0,
-2.22992566,
8.06079733
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] | [
[
0,
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0
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[
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4.397706687911385,
3.494643629275092
],
[
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0.5288561520886145,
4.835001650724908
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[
0.0000017063825970478264,
4.779845844974686,
0.5807614743525757
],
[
1.6894860136174028,
0.14671699502... | [
true,
true,
true
] | Cd2Hg4LiMg2 | Cd2Hg4LiMg2 | A4B2C2D | [
"Cd",
"Hg",
"Li",
"Mg"
] | [
0.2222222222222222,
0.4444444444444444,
0.1111111111111111,
0.2222222222222222
] | [3, 12, 12, 48, 48, 80, 80, 80, 80] | 9 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aab_057__id_agm004559047__trajectory_1__frame_12"
] | [
"alexandria_id:agm004559047"
] | data/MD/8934/MD_3673828690106503248138934.json | null | null |
PO_1006530706147266118414279 | 10065307061472661184142798099701846469176235578455189470767688889099776580730117922583342501051585011989536949232145725496119833516284028273784896631693859 | 2025-04-16T22:04:30 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -37.301462 | [
[
0.00399648,
0.0033536,
-0.00272227
],
[
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0.00272227
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[
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[
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0.0072255
],
[
0.00347632,
0.00049078,
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],
[
-0.00261016,
-0.0008674... | [
[
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[
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-1.16611957,
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],
[
-0.01496713,
-0.31594953,
-0.4649352
]
] | false | null | null | null | null | null | 0.013005 | 0.008622 | null | CO_7435093716114347315822246 | 7435093716114347315822246316896750356276526869472697571942839510831993473173059455142957406549761555502140853881917316244301864650710322472009670204246804 | 4313559088535399520742613364622745099941936732026669912796500331930866832764727096019154496709874588027319075524919028436110467143445214764832733886461232 | [
[
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[
-3.0638298,
4.94667889,
-2.85856227
],
[
0.00917474,
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7.00413782
]
] | [
[
5.546049657067019,
-0.0320969105663807,
1.7482588604626341
],
[
0.6051076620413217,
-0.0547697153871793,
5.249125417478086
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[
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4.420464270631547,
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],
[
1.1223265434046807,
4.376068896773365,
1.2280839817604883
]... | [
true,
true,
true
] | Cu4In2Sn4 | Cu2InSn2 | A2B2C | [
"Cu",
"In",
"Sn"
] | [
0.4,
0.2,
0.4
] | [49, 49, 29, 29, 29, 29, 50, 50, 50, 50] | 10 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_045__id_agm005938090__trajectory_0__frame_54"
] | [
"alexandria_id:agm005938090"
] | data/MD/4025/MD_9164148712991442301694025.json | null | null |
PO_1006555979956582783467459 | 10065559799565827834674590687141988117305711433199597309237286057829119495830725860711165433806363610016588711191711014342057686369093178491581223092622676 | 2025-04-16T16:08:11 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -57.242867 | [
[
0,
0,
0
],
[
0,
0,
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],
[
0,
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[
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[
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0.04059502,
0.02870502
],
[
0,
0,
0
]
] | [
[
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0,
0
],
[
0,
-56.54463042,
0
],
[
0,
0,
-56.54463042
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] | false | null | null | null | null | null | 0.086115 | 0.05741 | null | CO_3405463089382776769800175 | 3405463089382776769800175726187620731054418053080929166566945452632272370133999219881754638477193685805640595022034517804976038554561030305845967062195191 | 12690291951784404441565368838662653227363366554366738418922725774314049697928374414624393000198458412405499163348958184129366181281822158352067327411197621 | [
[
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0
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[
2.45590732,
4.25375625,
0
],
[
2.45590732,
1.41791875,
4.01047985
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] | [
[
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1.4179187500000001,
1.0026199625
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[
4.911817114212203,
2.835836096260438,
0.49627698945744403
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[
4.911817114212203,
1.4131731319148124,
2.5082262467225016
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[
6.143879384363197,
3.54716757843325,
2.5082262467225016
],
[
3.67975... | [
true,
true,
true
] | Fe4UW | Fe4UW | A4BC | [
"Fe",
"U",
"W"
] | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [92, 26, 26, 26, 26, 74] | 6 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aae_043__id_agm001175213__trajectory_0__frame_1"
] | [
"alexandria_id:agm001175213"
] | data/MD/2495/MD_1717194817445340782432495.json | null | null |
PO_1006573576592823094104235 | 10065735765928230941042358261889391913609240402455806498589579830064150113279614347684278495267382012824442815846576613284041884996791367244409239181563602 | 2025-04-17T17:35:57 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -46.972739 | [
[
0,
0,
0
],
[
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[
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[
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[
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0.00185749
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[
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0.00530847
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[
... | [
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[
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0.00484181
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[
0.00098766,
0.00484183,
-0.08077468
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] | false | null | null | null | null | null | 0.011026 | 0.005165 | null | CO_3383314488036881843906080 | 3383314488036881843906080208461284059099014571144007504571874275756061821343888104173574778282667496849148621288866051923156183802093550452621934092109665 | 5540811881420059348416969689390075007713442102598746762346845621671326499291789912376210477946428388209771903610382430237707401195681213617523482216486990 | [
[
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1.61704844
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[
0.0385372,
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0.01283572
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[
0.00482192,
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8.07406507
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] | [
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0
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[
4.078225633273579,
5.375935001522582,
4.035501835615193
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[
4.058958872206102,
1.7619351909196415,
4.029080489680828
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[
2.435345744375184,
1.7724262701781643,
0.8116651401742655
],
[
2.459864325624816,
5.3799627798218355,
... | [
true,
true,
true
] | Ag5Ho6Zn | Ag5Ho6Zn | A6B5C | [
"Ag",
"Ho",
"Zn"
] | [
0.4166666666666667,
0.5,
0.08333333333333333
] | [30, 67, 67, 67, 67, 67, 67, 47, 47, 47, 47, 47] | 12 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_035__id_agm006094442__trajectory_1__frame_1"
] | [
"alexandria_id:agm006094442"
] | data/MD/5834/MD_4569188033702079968465834.json | null | null |
PO_1006589732922474064083928 | 10065897329224740640839286084515412769511184294459242392567239242494896327472018535491198845446884933364977355633450459431032178145974411463967840708798716 | 2025-04-16T21:57:13 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -142.334168 | [
[
0,
0.02579445,
0.03082184
],
[
0,
-0.04273279,
-0.0549845
],
[
0,
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0.03082184
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[
0,
0.04273279,
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[
0,
0.01351394,
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],
[
0,
-0.01351394,
-0.05148529
],
[
0,
0.0000721,
0... | [
[
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0,
0
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[
0,
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0
],
[
0,
0,
1.32969898
]
] | false | null | null | null | null | null | 0.076812 | 0.043866 | null | CO_3576293866186027398555502 | 3576293866186027398555502110978109996015767708210335238705282853518271280236246862474090371919562097164135405693129545857897222680478584268922506805641066 | 1898848979560324564359428302944828245019090862433105822128482658324866638459517768820458694686948573478725575067152370494383539971996326444285435926849122 | [
[
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0,
0
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[
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0
],
[
0,
0,
10.7732564
]
] | [
[
1.7139538212530787,
5.269591108737469,
9.065996696314071
],
[
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1.417542538862495,
7.298241710500096
],
[
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1.7623034612625317,
3.679368496314072
],
[
1.713953838147476,
5.614352031137505,
1.911613510500096
]... | [
true,
true,
true
] | Be2O10Pu2Sr4 | BeO5PuSr2 | A5B2CD | [
"Be",
"O",
"Pu",
"Sr"
] | [
0.1111111111111111,
0.5555555555555556,
0.1111111111111111,
0.2222222222222222
] | [38, 38, 38, 38, 94, 94, 4, 4, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8] | 18 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aab_061__id_agm005150944__trajectory_0__frame_9"
] | [
"alexandria_id:agm005150944"
] | data/MD/3379/MD_8641206098598071541803379.json | null | null |
PO_1006537873965741327706224 | 10065378739657413277062249614842149202496438193057040349607960890307248914115419624822886637480532842992591759429889880799011310867888655347380502469463690 | 2025-04-16T21:57:13 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -71.941239 | [
[
0.00692027,
0.00586735,
0.00540224
],
[
0.00041885,
0.01564962,
0.00292414
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[
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-0.01007209,
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[
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0.01231647,
0.00250474
],
[
0.02622945,
-0.04767346,
-0.05084454
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[
-0.00197914,
-0.0111... | [
[
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0.12091746,
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[
0.12091754,
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],
[
-0.09057036,
-0.29682347,
0.05654632
]
] | false | null | null | null | null | null | 0.081796 | 0.026723 | null | CO_1045954084368307207997300 | 10459540843683072079973009382355491239460172254279461289027907773383122225654518153078087317414704957813245616180454917344142721400862424400929406580544385 | 4999178197926175537035368269230627279223903026904807674799516928412976721680911338603732669972830654834262753948138445551363829322571567569473331187196636 | [
[
3.67055953,
0.02245397,
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[
-0.06763577,
5.81560659,
0.02615077
],
[
-1.85790309,
-0.05729793,
7.58013261
]
] | [
[
2.5443106101452138,
5.394137587653561,
3.1521959372474586
],
[
2.5606255780134832,
2.6008907474262766,
1.066335015692951
],
[
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5.671615975208128,
7.34447504413726
],
[
1.4547888491467766,
4.669981591163351,
5.213651136939306
],
[
... | [
true,
true,
true
] | H6Mn3O3S | H6Mn3O3S | A6B3C3D | [
"H",
"Mn",
"O",
"S"
] | [
0.46153846153846156,
0.23076923076923078,
0.23076923076923078,
0.07692307692307693
] | [25, 25, 25, 1, 1, 1, 1, 1, 1, 16, 8, 8, 8] | 13 | 4 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aak_003__id_agm006713822__trajectory_0__frame_85"
] | [
"alexandria_id:agm006713822"
] | data/MD/9754/MD_9502236904091034010799754.json | null | null |
PO_1006548799647401430110711 | 10065487996474014301107110639791086189525115536250373732785496859573277353425425017945176398561254661134111473601012494945128149287308547481749904202091679 | 2025-04-16T16:08:11 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -36.734681 | [
[
0,
0,
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[
0,
0,
0.01041709
],
[
0,
0,
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[
0,
0,
0.00457518
]
] | [
[
0.03975074,
0,
0
],
[
0,
0.31929588,
0
],
[
0,
0,
0.2520028
]
] | false | null | null | null | null | null | 0.011946 | 0.007496 | null | CO_8804288753001800375394538 | 8804288753001800375394538076298474620330966080608583891573074979186223419592571332362488830068323266453973696832463308682275355420395479620317114577128016 | 7129548735040641389161553668125541269395924327857498064235293188873762020160345967185432159018910549963152413175612119158255619893741359794300005533810979 | [
[
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0,
0
],
[
0,
3.17106934,
0
],
[
0,
0,
5.53909003
]
] | [
[
1.585752135,
1.58553467,
4.160311537994164
],
[
0,
0,
5.321351613592917
],
[
1.585752135,
1.58553467,
1.5970210763874493
],
[
0,
0,
2.769040791634569
]
] | [
true,
true,
true
] | MnMo2P | MnMo2P | A2BC | [
"Mn",
"Mo",
"P"
] | [
0.25,
0.5,
0.25
] | [25, 42, 42, 15] | 4 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_017__id_agm004003186__trajectory_1__frame_14"
] | [
"alexandria_id:agm004003186"
] | data/MD/9760/MD_5138366994601636390459760.json | null | null |
PO_1006589218588323183174885 | 10065892185883231831748852869259630248007110463361032459964185932368704536063840082450133917042407876207109346361579033499677235367259529896996654516630489 | 2025-04-17T17:35:57 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -93.749642 | [
[
0.02186957,
-0.01662096,
-0.01583262
],
[
0.0065199,
-0.01316659,
-0.01313176
],
[
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0.0116066,
-0.01270602
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[
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0.01862446,
-0.03610296
],
[
0.02800326,
-0.01005274,
0.04048219
],
[
-0.00302053,
-0.0195... | [
[
0.58258737,
-0.06361624,
-0.36202306
],
[
-0.06361606,
1.10029048,
0.12070845
],
[
-0.36202271,
0.12070848,
-0.56093666
]
] | false | null | null | null | null | null | 0.050329 | 0.029258 | null | CO_9573022704278735095207777 | 9573022704278735095207777787368883433663266454109342291297135829412437515308569416592423680816395507467810789366004091506181968606482520765999122215224564 | 6315045415170292831466138587274311974301280343775134642556568177668292220459158496754041952012799924307724215410333259136625453057904326986666390982059690 | [
[
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0.12886789
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[
-0.78602118,
-6.71225308,
0.54937235
],
[
1.39799099,
1.67129515,
11.37229547
]
] | [
[
-2.033987533105065,
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3.633886881970518
],
[
-0.1936123664049513,
0.45612159445586514,
8.25341849692679
],
[
-1.0303503000071448,
-5.152071739281173,
11.947371665326141
],
[
-1.1947287999389058,
-3.7216400774707443,
1.0838201978690016
... | [
true,
true,
true
] | Nd3Np4Ti4 | Nd3Np4Ti4 | A4B4C3 | [
"Nd",
"Np",
"Ti"
] | [
0.2727272727272727,
0.36363636363636365,
0.36363636363636365
] | [60, 60, 60, 93, 93, 93, 93, 22, 22, 22, 22] | 11 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aak_001__id_agm010058966__trajectory_0__frame_66"
] | [
"alexandria_id:agm010058966"
] | data/MD/7181/MD_4150795605867581231597181.json | null | null |
PO_1006520354881511506137359 | 10065203548815115061373593426604905146018872996642163686147460186800499867248092012130018395863212225877902340789310684011638941486646764527796999849896941 | 2025-04-17T17:35:57 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -14.477084 | [
[
0.02371575,
0.0209453,
-0.00219943
],
[
-0.00112893,
0.01098968,
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],
[
0,
0,
0
],
[
0.00112893,
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0.06329107
],
[
-0.02371575,
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0.00219943
],
[
0,
0,
0
],
[
0.02379702,
0.031026... | [
[
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0.01405177,
0.01716917
],
[
0.01405242,
0.20237286,
0.47114284
],
[
0.0171699,
0.47114255,
-0.69318465
]
] | false | null | null | null | null | null | 0.064248 | 0.04164 | null | CO_6467274899829004506854715 | 6467274899829004506854715963599131408248130260077419919264222594512140941172827576964177412977595230429188498571693831567781996673636723481306289452588935 | 2405765142595932592650915290583636542258178368700338773952899091400191675583836132604734952697148038038570896118255964044721303035656630126420249625469135 | [
[
5.00996593,
-0.00002729,
-0.9915323
],
[
0.00816327,
7.7363733,
0.07287697
],
[
-1.00231686,
0.07354674,
7.81440865
]
] | [
[
3.0398350998799177,
3.939227790187831,
1.8876206216871931
],
[
0.9612336429352047,
7.724651191783153,
4.772438254333927
],
[
0.004081635,
3.86818665,
0.036438485
],
[
3.0545786970647955,
0.0852415582168479,
2.1233150656660724
],
[
0.9759772401200... | [
true,
true,
true
] | BaHg6Mg5 | BaHg6Mg5 | A6B5C | [
"Ba",
"Hg",
"Mg"
] | [
0.08333333333333333,
0.5,
0.4166666666666667
] | [12, 12, 12, 12, 12, 56, 80, 80, 80, 80, 80, 80] | 12 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aad_034__id_agm006136749__trajectory_0__frame_42"
] | [
"alexandria_id:agm006136749"
] | data/MD/6539/MD_3865989731878635823316539.json | null | null |
PO_1006554608766204581239007 | 10065546087662045812390077115622949694706960730138111202542090191121604903379106729690786287374553064390468114256272947105154937731016241313513695579989516 | 2025-04-16T22:04:30 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -47.754619 | [
[
0,
0,
-2.18185253
],
[
0,
0,
2.18185253
],
[
0,
0,
0
],
[
0,
0.08978826,
0
],
[
0,
-0.08978826,
0
]
] | [
[
13.2644928,
0,
4e-8
],
[
0,
15.62393271,
9e-8
],
[
4e-8,
9e-8,
114.8395032
]
] | false | null | null | null | null | null | 2.181853 | 0.908656 | null | CO_6272780108491889603266014 | 6272780108491889603266014288052135929124200257546594987781822562351475124471992494045142393658604291034233318294301716946688552364081223291485911004954853 | 7206412383716631361079401274303280798083240080585429010958522094118638831564062423732778638566396965540223558471825950473934284362463115802902796152458926 | [
[
4.89687818,
0,
0
],
[
0,
5.6342166,
0
],
[
-2.44843909,
-2.8171083,
3.51969583
]
] | [
[
2.4484366660453007,
0.0000028452793829104148,
2.3837134729131257
],
[
0.00000242395469900426,
2.817105454720617,
1.1359823570868746
],
[
0,
0,
0
],
[
0,
1.3697789079371399,
3.51969583
],
[
2.44843909,
1.44732939206286,
0
]
] | [
true,
true,
true
] | PdPt2Pu2 | PdPt2Pu2 | A2B2C | [
"Pd",
"Pt",
"Pu"
] | [
0.2,
0.4,
0.4
] | [94, 94, 46, 78, 78] | 5 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aac_015__id_agm003400406__trajectory_0__frame_0"
] | [
"alexandria_id:agm003400406"
] | data/MD/5740/MD_3565903962628373943285740.json | null | null |
PO_1006522312794214511031786 | 10065223127942145110317862234144665400417887469581294715791585098818356376650206632868622817269220149721202605962562498173274967773840555869882538070679631 | 2025-04-16T21:13:01 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -104.545219 | [
[
0,
0,
0
],
[
-0.00724985,
0,
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],
[
0.00724985,
0,
0.00210893
],
[
0.00414107,
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0.00556338
],
[
-0.00201367,
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0.00461461
],
[
-0.00201367,
0.00864881,
0.00461461
],
[
0.00414107,
... | [
[
0.76425809,
0,
0.13826875
],
[
0,
0.2889333,
0
],
[
0.13826875,
0,
0.32915475
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] | false | null | null | null | null | null | 0.010032 | 0.007519 | null | CO_1062798828959134014922025 | 10627988289591340149220250137738871952012576086193204419733654983430615125539524394405000932509237362907428896956340935578549808285065347167496742215075683 | 8336106601788569948112277460806665289245223364606228305970441504969862100990014501865702864596038120459604026229958195343241376705453742919640242450671495 | [
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[
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3.13744557,
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[
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[
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[
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2.897027905539617
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[
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1.436768758080509... | [
true,
true,
true
] | H12Np2Ru3Zr | H12Np2Ru3Zr | A12B3C2D | [
"H",
"Np",
"Ru",
"Zr"
] | [
0.6666666666666666,
0.1111111111111111,
0.16666666666666666,
0.05555555555555555
] | [40, 93, 93, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 44, 44, 44] | 18 | 4 | 3 | [1, 1, 1] | [
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] | [
"alexandria_id:agm006519109"
] | data/MD/0115/MD_2682320303974908350510115.json | null | null |
PO_1006501089744123025094714 | 10065010897441230250947146403862488460681477462696698096444193591393972886135532256374942135972242085310205968044098303394561324593126870174466825973555271 | 2025-04-16T21:56:50 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -67.55994 | [
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[
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[
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[
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[
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[
0,
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0
],
[
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0,
0.87889086
]
] | false | null | null | null | null | null | 0.053289 | 0.023606 | null | CO_1128813889830219451975518 | 11288138898302194519755189823774816086629651214699135153229270241818237663625903507638560914971795817426068110449913002287376241657063260235002662604852235 | 8073062421476251905589393958683058406510684533073970866040139636243507089366429452569691114157719969045466186568543667334708815643368352864327971023577147 | [
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[
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0
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[
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[
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3.4865085471797936,
1.4350124203000212
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[
0.11934016,
... | [
true,
true,
true
] | B2F12Hg6 | BF6Hg3 | A6B3C | [
"B",
"F",
"Hg"
] | [
0.1,
0.6,
0.3
] | [80, 80, 80, 80, 80, 80, 5, 5, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9] | 20 | 3 | 3 | [1, 1, 1] | [
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] | [
"alexandria_id:agm003579781"
] | data/MD/8581/MD_8368764502250576358368581.json | null | null |
PO_1006514419480550727594488 | 10065144194805507275944881143316266387044711938091996664246367793615696222877875735469412497223437376709678417327687895390415267346955720610939648040827994 | 2025-04-16T22:03:29 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -31.331505 | [
[
0,
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[
0,
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[
0,
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],
[
0,
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0
],
[
0,
1.69789839,
0.31035922
],
[
0,
0.31035911,
0.36707777
]
] | false | null | null | null | null | null | 0.028594 | 0.017543 | null | CO_6511550054973367343286955 | 6511550054973367343286955605751854571821136380899372523260195942609175597259155095629244292437529896438656536289953028688347115809831818990285396492593021 | 5916723963151942939845647168510045133483146381577713303131805397966831302543041792454477690540355790328204086097223296742167869989359872206791368682183494 | [
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[
0,
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[
0,
1.90971879,
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] | [
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[
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[
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0.46398471110141243
],
[
1.55869579,
1.232964035087117,
1.9465473867287484
]
] | [
true,
true,
true
] | CrLaMn2 | CrLaMn2 | A2BC | [
"Cr",
"La",
"Mn"
] | [
0.25,
0.25,
0.5
] | [24, 57, 25, 25] | 4 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aag_003__id_agm004108375__trajectory_0__frame_25"
] | [
"alexandria_id:agm004108375"
] | data/MD/5871/MD_7305922029927726806665871.json | null | null |
PO_1006560393779739419324486 | 10065603937797394193244865963974426108954805376922419953970757446148194278424039846505303792870755532865620957170682591389196466707348947796330427899687289 | 2025-04-16T21:57:13 | DS_s6gf4z2hcjqy_0 | 1 | VASP | PBE | -33.751777 | [
[
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[
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[
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[
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[
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[
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[
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[
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0.68086693,
0.18868792
],
[
-0.00321577,
0.18868781,
0.46468938
]
] | false | null | null | null | null | null | 0.011191 | 0.009073 | null | CO_8899486065837257694714972 | 8899486065837257694714972452355263014931763068257025811958234109187628574033402458865610728454389943639224167289871281109104343134126437073102739421050727 | 6302418130860967017696882948446114367277210532038421395883795775086879528270407400768285247472749973431745777910709270501289873148619190851097982555284952 | [
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[
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0.43240067
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[
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5.87841441
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] | [
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[
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[
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2.8309096045500355,
2.4930123388356042
],
[
0.39253405573881944,
2.990806460545174,
5.5632073738093535
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true,
true,
true
] | Ce2Ni2Pm2 | CeNiPm | ABC | [
"Ce",
"Ni",
"Pm"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [58, 58, 61, 61, 28, 28] | 6 | 3 | 3 | [1, 1, 1] | [
"alexandria_3d__file_alex_go_aac_038__id_agm003597692__trajectory_0__frame_19"
] | [
"alexandria_id:agm003597692"
] | data/MD/0803/MD_9423301842209890466750803.json | null | null |