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 list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000877032986361768798945 | 10008770329863617687989452764962685006282641713353737495129042358531971980504873982028183684409567814157038570265461459176472815551564360377319305176900663 | 2025-04-16T21:12:08 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -1.62056 | [] | [] | null | 0 | unknown | 3.97488 | null | null | null | null | null | CO_1010949212809479857788823 | 10109492128094798577888233386214776462387487937624378642054969273194959672346686307921366010441344984624801358433044134538210136225311924030194361455252155 | 5147945416967598624711315908771353337630662674139517696330856512216645233123284163141603924057313109051330819466592991508020660078802220198621747293822041 | [
[
4.8454546155448694,
0,
3e-16
],
[
1.1e-15,
7.12021382142872,
4e-16
],
[
0,
0,
10.768031090872777
]
] | [
[
0.7576314746789448,
0,
8.0760225
],
[
4.087818525321056,
3.560105,
2.6920075
],
[
4.087818525321056,
0,
2.6920075
],
[
0.7576314746789448,
3.560105,
8.0760225
],
[
2.7657580600400333,
1.7800525,
10.26668808942114
],
[
2.0796919399... | [
true,
true,
true
] | Cl4Hg4O16 | ClHgO4 | A4BC | [
"Cl",
"Hg",
"O"
] | [
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] | [
80,
80,
80,
80,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 3 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_68127"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2781/MD_5587525159338735344162781.json | null | {"crys": "orthorhombic", "density": 5.364, "dimensionality": "2D-bulk", "ehull": 0.3404, "formula": "HgClO4", "jid": "JVASP-137246", "kpoint_length_unit": 25, "magmom_oszicar": 2.632, "magmom_outcar": 2.24, "nat": 24, "reference": "mp-1191480", "search": "-Cl-Hg-O", "spg": "57", "spg_number": "57", "spg_symbol": "Pbcm"... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000846128426027150436628 | 1000846128426027150436628877534634044338761749878778738534008343757452750702622108452619626718731306091314425801529229562682117785243612462564325193725446 | 2025-04-16T15:43:44 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -2.90995 | [] | [] | null | 0 | unknown | -1.87355 | null | null | null | null | null | CO_4674820495482127610430053 | 4674820495482127610430053303951155071601366192876558391338485961998864119836130667475507621610493017461932353901010260701163791701424920960800423733661646 | 13162147286442268392626676934122441939908354416943974006554126027734472587862626608680519871883839088463107610511797065956743523253471283039275464115452220 | [
[
-2.103926072252468,
2.103926072252468,
5.025938931094113
],
[
2.103926072252468,
-2.103926072252468,
5.025938931094113
],
[
2.103926072252468,
2.103926072252468,
-5.025938931094113
]
] | [
[
0,
0,
0
],
[
3.985531235714841e-17,
-3.985531235714841e-17,
3.7951742471295553
],
[
5.962844221043798e-17,
-5.962844221043798e-17,
6.256705752870444
],
[
0,
2.10393,
2.51297
],
[
2.10393,
0,
2.51297
]
] | [
true,
true,
true
] | Ga2HoRu2 | Ga2HoRu2 | A2B2C | [
"Ga",
"Ho",
"Ru"
] | [
0.4,
0.2,
0.4
] | [
67,
31,
31,
44,
44
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_73009"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3717/MD_7039124229718814578033717.json | null | {"crys": "tetragonal", "density": 9.452, "dimensionality": "3D-bulk", "ehull": 0.0854, "elastic_tensor": [[20.4, 154.0, 146.7, 0.0, -0.0, -0.0], [154.0, 49.9, 153.3, 0.0, 0.0, 0.0], [146.7, 153.3, 87.3, 0.0, 0.0, 0.0], [0.0, 0.0, 0.0, 20.1, 0.0, 0.0], [-0.0, 0.0, 0.0, 0.0, -22.0, -0.0], [-0.0, 0.0, 0.0, 0.0, -0.0, -37.... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000879298442061708103747 | 10008792984420617081037474200039529185954601998509120036224952572352363038757548432132602748724136577522848083702420374116404859131376263463615806318024403 | 2025-04-16T15:44:05 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -2.51515 | [] | [] | null | 0 | unknown | -4.94616 | null | null | null | null | null | CO_1020156686077664565904360 | 1020156686077664565904360579842401385231090962217250787290618471776535473051742663808600232402024449800147704934356946573943581313033389910038004609058450 | 7118934366858123754870118531538692141446523400023292042368024528179317954838511013870876982458500895665264452514208234517046339862470018490329230226062450 | [
[
3.2451474049549165,
-3.237847000403875,
0
],
[
3.2451474049549165,
3.237847000403875,
0
],
[
0,
0,
3.0578545140503004
]
] | [
[
0,
0,
0
],
[
3.2451525170138336,
-1.953996601579994e-17,
1.528922616438737
],
[
1.2725819015214312,
5.5221471367360434e-17,
1.528922616438737
],
[
3.2451525170138567,
-1.2283550512788943,
0
],
[
3.2451525170138567,
1.2283550512788943,
0
... | [
true,
true,
true
] | GaO4Zn | GaO4Zn | A4BC | [
"Ga",
"O",
"Zn"
] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
30,
31,
8,
8,
8,
8
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_62564"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2901/MD_4345558470358430721452901.json | null | {"bulk_modulus_kv": 124.98, "crys": "orthorhombic", "density": 5.146, "dimensionality": "3D-bulk", "ehull": 0.5756, "elastic_tensor": [[179.0, 49.4, 138.3, -13.3, 0.0, 0.0], [49.4, 243.9, 171.0, -2.0, -0.0, 0.0], [138.3, 171.0, -15.5, -17.3, 0.0, -0.0], [-13.3, -2.0, -17.3, -49.5, -0.0, 0.0], [0.0, -0.0, 0.0, -0.0, -27... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000892019103083562735378 | 10008920191030835627353787533727095680129709846065060952592487250832279326572761582056903101807030689097705274830058140077141661895031623790878229971708246 | 2025-04-17T18:16:17 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -2.76009 | [] | [] | null | 0 | unknown | -4.089 | null | null | null | null | null | CO_7914277923326742712565793 | 791427792332674271256579367807546125050371986984025025515026714296910096574682075932127098323358583067165456339525255326404852030192604184315656746502162 | 11310672340862619655119446765994724762723636989244320244546001091767677214516419230302996206938894683073609333815219484421094264367802817525257999791372041 | [
[
3.0770375409834525,
-5.329268327981213,
0
],
[
3.0770375409834525,
5.329268327981213,
0
],
[
0,
0,
5.739294801500265
]
] | [
[
3.077040000000001,
1.7769571643152142,
4.3044674999999994
],
[
3.077040000000001,
-1.7769571643152144,
1.4348225
],
[
0,
0,
0
],
[
0,
0,
2.869645
],
[
1.7707192801935583,
1.0218135008870217,
1.4348225
],
[
4.383360719806443,
1... | [
true,
true,
true
] | Cr2Ge6Nd2 | CrGe3Nd | A3BC | [
"Cr",
"Ge",
"Nd"
] | [
0.2,
0.6,
0.2
] | [
60,
60,
24,
24,
32,
32,
32,
32,
32,
32
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_74731"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9834/MD_1159554147100018481299834.json | null | {"bulk_modulus_kv": 95.49, "crys": "hexagonal", "density": 7.307, "dimensionality": "3D-bulk", "ehull": 0.0354, "elastic_tensor": [[191.3, 66.2, 46.4, 0.0, 0.0, 0.0], [66.2, 191.3, 46.4, -0.0, -0.0, -0.0], [46.4, 46.4, 158.8, 0.0, -0.0, 0.0], [0.0, -0.0, 0.0, 62.6, 0.0, -0.0], [0.0, -0.0, -0.0, 0.0, 57.6, -0.0], [0.0, ... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000888934847547219684193 | 10008889348475472196841934373523446048919552502456565492966188060132360818490069290386754158899231129574859378580594018329266125913136203934640849780906809 | 2025-04-16T21:43:25 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -5.36582 | [] | [] | null | 0 | unknown | 6.20676 | null | null | null | null | null | CO_1297476866048149612503446 | 12974768660481496125034469653740997135369558660887413756086271351985596854965784825465919277865053301045305657014234637653120776388717791333862811918472508 | 3353528423928311179991511354129606509267026866857256765552452470971015756033865907176509511601459323242637574025998904329324823567497310393331387298780846 | [
[
0,
3.6309177069254797,
3.6309177069254797
],
[
3.6309177069254797,
0,
3.6309177069254797
],
[
3.6309177069254797,
3.6309177069254797,
0
]
] | [
[
0,
0,
0
],
[
1.81546,
1.81546,
1.81546
],
[
4.539120437441479,
2.7227159316385294,
2.7227159316385294
],
[
4.539120437441479,
4.539120437441479,
4.539120437441479
],
[
2.7227159316385294,
4.539120437441479,
2.7227159316385294
],
[
... | [
true,
true,
true
] | BeOs4Si | BeOs4Si | A4BC | [
"Be",
"Os",
"Si"
] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
4,
14,
76,
76,
76,
76
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_11502",
"jdft_3d-8-18-2021_11502",
"jdft_3d-12-12-2022_11503"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2026/MD_5949485786755830718822026.json | null | {"crys": "cubic", "density": 13.841, "dimensionality": "intercalated ion", "ehull": 1.1873, "elastic_tensor": [[118.1, 265.9, 265.9, -0.0, -0.0, -0.0], [265.9, 118.1, 265.9, 0.0, -0.0, 0.0], [265.9, 265.9, 118.1, -0.0, 0.0, 0.0], [-0.0, 0.0, 0.0, -3.1, -0.0, -0.0], [0.0, -0.0, 0.0, -0.0, -3.1, 0.0], [-0.0, 0.0, 0.0, -0... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000986770137573162782956 | 10009867701375731627829568900965133137772724687586619679138177359051835042158456355367001473489378675204123870764962363480129632879149448230674760394238493 | 2025-04-16T21:29:37 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -0.37981 | [] | [] | null | 0.387 | unknown | -3.26224 | null | null | null | null | null | CO_1249122471192512480242323 | 12491224711925124802423237766795372445451313775643929937347127113338226714227382874796656699936489242149721877999628907440768799214486616236625444615377636 | 9660303972923170174552212730774561056102340681249610535703141086843351281814425497823742328233420930933669315543958238033254628147436289393276256040558390 | [
[
0,
0,
5.9686381268553745
],
[
4.731399645869079,
3.8057608302962196,
0
],
[
-4.731399645869079,
3.8057608302962196,
0
]
] | [
[
-1.700620139904038,
2.408743132269455,
1.49216
],
[
-1.7006201399040375,
5.202776867730545,
4.47648
],
[
1.7006201399040375,
5.202776867730545,
4.47648
],
[
1.700620139904038,
2.408743132269455,
1.49216
],
[
-2.3970011494301713e-17,
5.2206207... | [
true,
true,
true
] | Au2Bi2Na4 | AuBiNa2 | A2BC | [
"Au",
"Bi",
"Na"
] | [
0.25,
0.25,
0.5
] | [
11,
11,
11,
11,
83,
83,
79,
79
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_2803",
"jdft_3d-8-18-2021_2803",
"jdft_3d-12-12-2022_2804"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5105/MD_7907016454712699464155105.json | null | {"crys": "orthorhombic", "density": 6.982, "dimensionality": "intercalated ion", "ehull": 0.0, "epsx": 11.0694, "epsy": 29.6229, "epsz": 35.7304, "formula": "Na2BiAu", "jid": "JVASP-90551", "kpoint_length_unit": 75, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 8, "reference": "mp-1078709", "search": "-Au-Bi-Na",... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000995150016410552747798 | 10009951500164105527477982356039706651520786303428547106213698797131860339517893496589441076070512362497097463183513946292736178623837464320726834630424225 | 2025-04-16T18:47:30 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -4.26737 | [] | [] | null | 0 | unknown | -31.32756 | null | null | null | null | null | CO_1317295329742280915854635 | 13172953297422809158546359545455007758588485757917768543422028458067678196267083301456729885371094761592585874589628310034828789949825550661232712212553487 | 11919444649164178600479495816137557522807198616053173074352292281592859724625975271029755862229451792466540294216209973568201293816647943586931446831992097 | [
[
2.9442736790929858,
0,
0
],
[
0,
6.154226320272786,
2.0930159697207205
],
[
0,
0.0695584455324282,
10.301504845195165
]
] | [
[
0,
0.23907265773526343,
10.219084992114636
],
[
0,
4.111425702491706,
8.100124357838903
],
[
0,
1.95248638793661,
3.9981318442742095
],
[
1.472135,
1.1548358395176037,
7.368149947429746
],
[
1.472135,
5.1925987794728465,
5.3524568934229
... | [
true,
true,
true
] | F6Fe6O6 | FFeO | ABC | [
"F",
"Fe",
"O"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | 18 | 3 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_60114"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9508/MD_7885490399672225953439508.json | null | {"crys": "monoclinic", "density": 4.86, "dimensionality": "3D-bulk", "ehull": 0.1005, "formula": "FeOF", "jid": "JVASP-121757", "kpoint_length_unit": 30, "magmom_oszicar": 9.319, "magmom_outcar": 9.047999999999998, "nat": 18, "reference": "mp-759562", "search": "-F-Fe-O", "spg": "6", "spg_number": "6", "spg_symbol": "P... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000963601097892831663527 | 10009636010978928316635278435380778629210498596238473759068484936533350847786954574976347884253464575810087576689700890717847664650892911598580867010099 | 2025-04-16T15:44:44 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -3.4802 | [] | [] | null | 0 | unknown | -4.22688 | null | null | null | null | null | CO_8095559235544237760208639 | 8095559235544237760208639796782134557249337229664063828958177077896342108324782008712501199776194742056837732173112049518229129144107105743694688509388165 | 7214790591165276770321930241659506425102644092894704908741519502388167949818265663439794688180405720072923383784459108543667979155958975936113003268602592 | [
[
0,
3.246872679474374,
3.246872679474374
],
[
3.246872679474374,
0,
3.246872679474374
],
[
3.246872679474374,
3.246872679474374,
0
]
] | [
[
1.623435,
1.623435,
1.623435
],
[
4.870298506260016,
4.870298506260016,
4.870298506260016
],
[
0,
0,
0
],
[
3.24687,
3.24687,
3.24687
]
] | [
true,
true,
true
] | LiLuPt2 | LiLuPt2 | A2BC | [
"Li",
"Lu",
"Pt"
] | [
0.25,
0.25,
0.5
] | [
3,
71,
78,
78
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_33343",
"jdft_3d-8-18-2021_33343",
"jdft_3d-12-12-2022_33345"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6111/MD_1298000878327796400766111.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "crys": "cubic", "density": 13.876, "dimensionality": "intercalated ion", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "ehull": 0.0, "epsx": 213.791, "epsy": 213.791, "epsz": 213.791, "formula": "LiLuPt2", "jid": "JVASP-41703", "kpoint_length_unit":... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000979646386167191176319 | 10009796463861671911763197740267322154864530713483350357033830111431866889087286875013840983981069696864068531463221236837594613984628269460761103103522361 | 2025-04-16T17:44:43 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -2.27026 | [] | [] | null | 0 | unknown | -3.43624 | null | null | null | null | null | CO_9431153704249156189837275 | 9431153704249156189837275435243691977515233642642505236352555029473631062737173288713164328075189964534063925393415001770445225532947248699971340947985517 | 10286167858885838130160161544085236387445459008947178804898190483121859494742773086532559284390826029811751245282759361375961772797393183254570559416657981 | [
[
-3.943000223092824,
0,
0
],
[
0,
0,
-4.786725588830786
],
[
-1.971500111546412,
-5.674888362275946,
0
]
] | [
[
-1.9715019714999944,
-4.126062820006294,
-3.5900475000000003
],
[
-3.942998028500005,
-1.5488271799937043,
-1.1966825
],
[
-1.9714999999999996,
-1.0020077456214254,
-3.5900475000000003
],
[
-3.9429999999999996,
-4.672882254378575,
-1.1966825
]
] | [
true,
true,
true
] | Au2Pr2 | AuPr | AB | [
"Au",
"Pr"
] | [
0.5,
0.5
] | [
59,
59,
79,
79
] | 4 | 2 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_39052",
"jdft_3d-8-18-2021_39052",
"jdft_3d-12-12-2022_39059"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5128/MD_1190783093903480584735128.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "bulk_modulus_kv": 76.04, "crys": "orthorhombic", "density": 10.476, "dimensionality": "3D-bulk", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "efg": [["Pr", "c", "22.41", "0.0", "-0.0", "0.0", "16.099", "0.0", "-0.0", "0.0", "-38.509"], ["Au", "c",... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000911016651739888465598 | 10009110166517398884655989364663037986549147384137687068260870095676850329003805835185623291690339628645547743541371531397350897094123567931954501415257917 | 2025-04-16T21:29:37 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-TBmBJ | -3.61058 | [] | [] | null | 0 | unknown | -0.63496 | null | null | null | null | null | CO_8774096827311984651899792 | 8774096827311984651899792387029991881015941378132811278600334585249143993580065247245312650858731380883441973633061476681996567599206252449286896918909215 | 7925915588848726946822620972352339240350507546613801794456975246779801268009035693987445512933209634863918772686782764504731678039231407391032367882775987 | [
[
-1.831928426314051,
1.831928426314051,
3.875577930037878
],
[
1.831928426314051,
-1.831928426314051,
3.875577930037878
],
[
1.831928426314051,
1.831928426314051,
-3.875577930037878
]
] | [
[
0,
0,
3.87558
],
[
-1.1102230246251565e-16,
1.8319300000000003,
1.93779
],
[
0,
0,
0
],
[
1.83193,
0,
1.93779
]
] | [
true,
true,
true
] | BeCoPt2 | BeCoPt2 | A2BC | [
"Be",
"Co",
"Pt"
] | [
0.25,
0.25,
0.5
] | [
4,
27,
78,
78
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_7614",
"jdft_3d-8-18-2021_7614",
"jdft_3d-12-12-2022_7615"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5995/MD_6709835847028601396085995.json | null | {"bulk_modulus_kv": 202.4, "crys": "tetragonal", "density": 14.622, "dimensionality": "intercalated ion", "ehull": 0.1664, "elastic_tensor": [[220.9, 215.1, 169.0, 0.0, 0.0, 0.0], [215.1, 220.9, 169.0, 0.0, -0.0, -0.0], [169.0, 169.0, 273.6, 0.0, -0.0, 0.0], [0.0, 0.0, 0.0, 83.1, 0.0, 0.0], [0.0, -0.0, -0.0, 0.0, 40.8,... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000991249692370370696006 | 10009912496923703706960067740104288216525632170699786208678153497861612193771925191336426755169865880488358474125533881738316563959537178922394602667647100 | 2025-04-16T16:33:14 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -3.59693 | [] | [] | null | 0 | unknown | 1.24076 | null | null | null | null | null | CO_6668250136424483210019369 | 6668250136424483210019369754407888756834248168454942653417843709676228078912312395257118264018789657542862636263790031467353416795751821849035382780894032 | 5248367557740523970031136884203717611957427306278453005064678264038756253246372230521989470072068214597581807613456479578834757487978474590605390814713205 | [
[
3.170484851316627,
0,
0
],
[
0,
3.170484851316627,
0
],
[
0,
0,
6.359647929133888
]
] | [
[
0,
0,
2.523852767043619
],
[
1.58524,
1.58524,
4.836996547246882
],
[
0,
0,
0.17157383169375837
],
[
1.58524,
1.58524,
2.00705821366577
]
] | [
true,
true,
true
] | BeBiRu2 | BeBiRu2 | A2BC | [
"Be",
"Bi",
"Ru"
] | [
0.25,
0.25,
0.5
] | [
4,
83,
44,
44
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_9169",
"jdft_3d-8-18-2021_9169",
"jdft_3d-12-12-2022_9170"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2811/MD_1272866056124281300242811.json | null | {"bulk_modulus_kv": 0.0, "crys": "tetragonal", "density": 10.913, "dimensionality": "intercalated ion", "ehull": 0.4451, "elastic_tensor": [[0.0, 0.0, 0.0, 0.0, 0.0, 0.0], [0.0, 0.0, 0.0, 0.0, 0.0, 0.0], [0.0, 0.0, 0.0, 0.0, 0.0, 0.0], [0.0, 0.0, 0.0, 0.0, 0.0, 0.0], [0.0, 0.0, 0.0, 0.0, 0.0, 0.0], [0.0, 0.0, 0.0, 0.0,... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001032084666216901596266 | 10010320846662169015962666172027498097103785978310442746656362605892812321405396917143205731790510978310594769361707135932917238276194717148444072599025507 | 2025-04-16T20:58:52 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -1.65566 | [] | [] | null | 0 | unknown | -3.05256 | null | null | null | null | null | CO_9606588535560676656365654 | 9606588535560676656365654593442392436072776868463401880269116263978245392020968710203313103921602431960118920674197534872319850527916606714098867885729133 | 4128877941019034721203145975748567661572712422402951104220364153519509265778526034636319485868287649640657271445611362544250351097112293820921386702741159 | [
[
-2.1700577075703626,
-3.758649432240784,
0
],
[
-2.1700577075703626,
3.758649432240784,
0
],
[
0,
0,
-9.476225573832266
]
] | [
[
-2.17006,
-1.2528858390999758,
-4.109904638734137
],
[
-2.17006,
1.2528858390999758,
-5.36632536126586
],
[
-2.17006,
1.2528858390999758,
-8.84801963873414
],
[
-2.17006,
-1.2528858390999758,
-0.6282103612658619
],
[
-2.17006,
-1.252885839099... | [
true,
true,
true
] | Ge2Li4Nd2 | GeLi2Nd | A2BC | [
"Ge",
"Li",
"Nd"
] | [
0.25,
0.5,
0.25
] | [
3,
3,
3,
3,
60,
60,
32,
32
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_23725",
"jdft_3d-8-18-2021_23725",
"jdft_3d-12-12-2022_23727"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3857/MD_6846375646162842985213857.json | null | {"crys": "hexagonal", "density": 4.958, "dimensionality": "intercalated ion", "efg": [["Li", "f", "-0.681", "-0.0", "0.0", "-0.0", "-0.682", "0.0", "0.0", "0.0", "1.363"], ["Nd", "c", "-4.255", "-0.0", "0.0", "-0.0", "-4.262", "-0.0", "0.0", "-0.0", "8.517"], ["Ge", "a", "-27.228", "-0.0", "0.0", "-0.0", "-27.232", "-0... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001009011851100740811630 | 1001009011851100740811630571040300278014863658312350877778680089927905620143480895683170241716080278540379152821354782977286736545954971118081976296775210 | 2025-04-17T18:26:41 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -0.76555 | [] | [] | null | 0 | unknown | -4.86117 | null | null | null | null | null | CO_1001331875635312126019736 | 10013318756353121260197368444781954303351268181650570413880267200375714635153385264320250245759674713958755271363161860538009215157328293757802112201323350 | 2806235078564606989874897347246769108491177473864472368652317765651430619123492213400888534077900657413535277311991885682434316943378178450412121556449558 | [
[
2.4628236725174406,
-4.265736329109468,
0
],
[
2.4628236725174406,
4.265736329109468,
0
],
[
0,
0,
10.889957980864414
]
] | [
[
2.46282,
-1.4219161771599724,
8.78592013102503
],
[
2.46282,
1.4219161771599724,
5.44498
],
[
2.46282,
-1.4219161771599724,
2.1040398689749704
],
[
0,
0,
3.629620047692363
],
[
0,
0,
7.26033995230764
],
[
0,
0,
0
],
[
... | [
true,
true,
true
] | Ca3Li3Pb3 | CaLiPb | ABC | [
"Ca",
"Li",
"Pb"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
3,
3,
3,
20,
20,
20,
82,
82,
82
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_40712",
"jdft_3d-8-18-2021_40712",
"jdft_3d-12-12-2022_40719"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7701/MD_3610187476913908456247701.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "crys": "hexagonal", "density": 5.535, "dimensionality": "intercalated ion", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "efg": [["Li", "i", "-0.393", "-0.0", "0.0", "-0.0", "-0.398", "0.0", "0.0", "0.0", "0.791"], ["Li", "d", "-0.71", "-0.0", "-0.... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001023012903998496897174 | 10010230129039984968971742581376408485886662554850068223812718383795217850845408286200883819305767227841160433539082766235270580711625700037146223543402159 | 2025-04-16T20:19:31 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -3.24953 | [] | [] | null | 0 | unknown | -1.76952 | null | null | null | null | null | CO_9857475237713017546619649 | 9857475237713017546619649694713150834268429442768942112739471141067991071257864973417421304831833810565725253296896569607073106091160846536232798667269717 | 9239612425520439018348971045950434233841988137538366710081881700043497948686208658475596412318842551771731620025743526437529793179889686382957994244776673 | [
[
5.6477485550240605,
0,
0
],
[
-2.8238742775120302,
4.891093944285629,
0
],
[
0,
0,
4.501192248216989
]
] | [
[
5.094600274039607e-7,
3.2607282970299845,
3.3758925
],
[
2.823879490539973,
1.6303617029700157,
1.1252975
],
[
-0.0000011970183128931118,
1.5914205073276038,
1.1252975
],
[
1.4456657855536559,
4.095382191881209,
1.1252975
],
[
-1.4456630601553806... | [
true,
true,
true
] | Rh6Sn2 | Rh3Sn | A3B | [
"Rh",
"Sn"
] | [
0.75,
0.25
] | [
50,
50,
45,
45,
45,
45,
45,
45
] | 8 | 2 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_48684",
"jdft_3d-8-18-2021_48684",
"jdft_3d-12-12-2022_48690"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3534/MD_4180560151090748565303534.json | null | {"crys": "hexagonal", "density": 11.416, "dimensionality": "3D-bulk", "ehull": 0.0142, "epsx": 157.1588, "epsy": 157.1587, "epsz": 171.2456, "formula": "SnRh3", "jid": "JVASP-103307", "kpoint_length_unit": 85, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 8, "reference": "mp-1187077", "search": "-Rh-Sn", "spg": "... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001027676676990768540745 | 10010276766769907685407451213601571427703395417621553807275299962212001908695815390838696090052448187578423872403567909917898116263481927748072184145708389 | 2025-04-16T16:02:31 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -6.87337 | [] | [] | null | 0 | unknown | -0.62825 | null | null | null | null | null | CO_1247528060721094595309947 | 12475280607210945953099472945886608397408733077756519973546857989102112915855690552783154557865139591323678916375108934697104484114806760619058492457590209 | 10870101624530392873560985258964799635620746996706122792523303946059650769816407308737930043657018049309795217672787052740149908645482855387349992648744771 | [
[
-2.1686990608402863,
2.1686990608402863,
5.198028014551486
],
[
2.1686990608402863,
-2.1686990608402863,
5.198028014551486
],
[
2.1686990608402863,
2.1686990608402863,
-5.198028014551486
]
] | [
[
0,
0,
0
],
[
-2.220446049250313e-16,
2.1687000000000003,
2.599015
],
[
2.1687,
0,
2.599015
],
[
3.797793874826505e-17,
-3.797793874826505e-17,
3.9118034852036105
],
[
-5.670740117369143e-17,
5.670740117369143e-17,
6.484256514796389
]
] | [
true,
true,
true
] | Mo2Os2Tb | Mo2Os2Tb | A2B2C | [
"Mo",
"Os",
"Tb"
] | [
0.4,
0.4,
0.2
] | [
65,
42,
42,
76,
76
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_75857"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3117/MD_4936348409845490531563117.json | null | {"crys": "tetragonal", "density": 12.417, "dimensionality": "3D-bulk", "ehull": 0.0, "elastic_tensor": [[129.7, 146.3, 143.8, 0.0, 0.0, -0.0], [146.3, 129.7, 143.8, -0.0, -0.0, 0.0], [143.8, 143.8, 180.1, 0.0, 0.0, -0.0], [0.0, -0.0, 0.0, 15.4, 0.0, 0.0], [0.0, -0.0, 0.0, 0.0, -230.9, 0.0], [-0.0, 0.0, -0.0, 0.0, 0.0, ... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001024315320808353351755 | 10010243153208083533517552307899814577905739297169752392180594938438290386885275544234249188804149868873911852575630798683565741223644236835337885948678125 | 2025-04-16T21:56:50 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -5.29795 | [] | [] | null | 1.555 | unknown | -11.94432 | null | null | null | null | null | CO_1225694110669800177243031 | 12256941106698001772430311779800738653218831325925997155571282156778118524324766654115305477111417495347402351850996051056240223655572891621728036457042192 | 2986671983740440211289686742726190729499672104337705640530886033464272427964794745559420546977707411453873854713824055675433900488297261347316883732265355 | [
[
4.7633252001158235,
-0.0896422609186953,
0.2266530097283667
],
[
1.4684245972529875,
5.974102565857263,
1.0003547003817956
],
[
-0.0602413780057783,
0.2445724387903669,
7.321375855765366
]
] | [
[
4.725155354257603,
1.4625521284723895,
2.124255461131366
],
[
3.8832109096603555,
3.463837401581904,
6.415789611929704
],
[
1.3672594174564827,
5.190592803286586,
1.7117299569442022
],
[
1.172933524636393,
4.799844562437284,
6.4432171271959655
],
[
... | [
true,
true,
true
] | C7H12O4Ti | C7H12O4Ti | A12B7C4D | [
"C",
"H",
"O",
"Ti"
] | [
0.2916666666666667,
0.5,
0.16666666666666666,
0.041666666666666664
] | [
22,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
6,
8,
8,
8,
8
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_49919",
"jdft_3d-8-18-2021_49919",
"jdft_3d-12-12-2022_49927"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8578/MD_7865486461099476248318578.json | null | {"crys": "triclinic", "density": 1.658, "dimensionality": "2D-bulk", "ehull": 0.2477, "formula": "TiH12C7O4", "jid": "JVASP-112079", "kpoint_length_unit": 20, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 24, "reference": "0417", "search": "-C-H-O-Ti", "spg": "1", "spg_number": "1", "spg_symbol": "P1", "typ": "bu... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001014464762072056923559 | 10010144647620720569235595125263832101416415912219096502016679877292105332622326382736536419931530362130214189356183309846641360758697863894333888872456000 | 2025-04-16T20:03:40 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -0.769 | [] | [] | null | 0 | unknown | 5.22912 | null | null | null | null | null | CO_1176223877955220241035183 | 11762238779552202410351831053508516906929879288602600214521103580199115037003073181076340398871999612416067967677094441807657176287156199550408512482471451 | 7281157167552639360855999045300727661510538894379376403264830710895493024294199103103217561399587106716187724275989491366570875553260367944620202212076344 | [
[
0,
4.930522917586681,
4.930522917586681
],
[
4.930522917586681,
0,
4.930522917586681
],
[
4.930522917586681,
4.930522917586681,
0
]
] | [
[
6.161815305948,
3.699219763531974,
3.699219763531974
],
[
6.161815305948,
6.161815305948,
6.161815305948
],
[
3.699219763531974,
6.161815305948,
3.6992197635319743
],
[
3.6992197635319743,
3.6992197635319743,
6.161815305948
],
[
2.46526,
2.46... | [
true,
true,
true
] | Ba4BiW | Ba4BiW | A4BC | [
"Ba",
"Bi",
"W"
] | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
56,
56,
56,
56,
83,
74
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_1284",
"jdft_3d-8-18-2021_1284",
"jdft_3d-12-12-2022_1285"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9362/MD_9138933429032650415259362.json | null | {"crys": "cubic", "density": 6.526, "dimensionality": "intercalated ion", "ehull": 1.3987, "epsx": 196.439, "epsy": 196.439, "epsz": 196.439, "formula": "Ba4BiW", "jid": "JVASP-64035", "kpoint_length_unit": 70, "magmom_oszicar": 3.176, "magmom_outcar": 2.809, "nat": 6, "raw_files": ["OPT-LOPTICS,JVASP-64035.zip,https:/... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001015231316924923224267 | 10010152313169249232242678735604341563114336196965475486809398030466290071243370329154078134535070778009855902547382338973910691840215341268677449907550069 | 2025-04-16T22:03:29 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -4.06144 | [] | [] | null | 0 | unknown | -0.94076 | null | null | null | null | null | CO_8814331123154412266986573 | 8814331123154412266986573734252888897352354508095631587252558715894189340936431286528790535588382144888074703950685482064993281944203619778578194713707209 | 11663479586446652823794336307252140011201381249298643871760079678939771924184934009643529257981112915634650769130260974256656227973928311137671771703389408 | [
[
1.7476505630545718,
-3.0270194330706253,
0
],
[
1.7476505630545718,
3.0270194330706253,
0
],
[
0,
0,
6.781290106085671
]
] | [
[
1.74765,
1.0090086846799804,
1.6953225
],
[
1.74765,
-1.0090086846799804,
5.085967500000001
],
[
0,
0,
0
],
[
0,
0,
3.390645
]
] | [
true,
true,
true
] | Se2V2 | SeV | AB | [
"Se",
"V"
] | [
0.5,
0.5
] | [
23,
23,
34,
34
] | 4 | 2 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_10675",
"jdft_3d-8-18-2021_10675",
"jdft_3d-12-12-2022_10676"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9276/MD_9206824316688835091929276.json | null | {"bulk_modulus_kv": 54.17, "crys": "hexagonal", "density": 6.013, "dimensionality": "3D-bulk", "efg": [["V", "c", "4.81", "-0.0", "-0.0", "-0.0", "4.819", "0.0", "-0.0", "0.0", "-9.629"], ["Se", "a", "-0.754", "0.0", "0.0", "0.0", "-0.753", "-0.0", "0.0", "-0.0", "1.507"]], "ehull": 0.4502, "elastic_tensor": [[88.2, 12... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001131948243742546550035 | 1001131948243742546550035918037807883917325931930088174928958779632523420181264029082027597964573558314773128417270491608775622320050930272205025613185242 | 2025-04-16T21:21:56 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -4.50289 | [] | [] | null | 0 | unknown | -17.48709 | null | null | null | null | null | CO_2543519883027661307809762 | 2543519883027661307809762161113371159292926511726198706939345089053547645733767343436505800614000579923516243176237172285631768379398677495149264428611206 | 10748830795484481318307738429871377165381070401360208089250028015398319052714910971000371652597642701988054866390683115638316296304558231361935229692990326 | [
[
3.7321524906811994,
0,
0
],
[
0,
3.7321524906811994,
0
],
[
0,
0,
7.757983993242263
]
] | [
[
0,
0,
0.021338830070239533
],
[
1.866075,
1.866075,
2.458130136198226
],
[
0,
0,
4.227684123876186
],
[
1.866075,
1.866075,
5.679361574217745
],
[
1.866075,
0,
2.9370671625330522
],
[
0,
1.866075,
2.9370671625330522
],
... | [
true,
true,
true
] | AlBaCuMnO5 | AlBaCuMnO5 | A5BCDE | [
"Al",
"Ba",
"Cu",
"Mn",
"O"
] | [
0.1111111111111111,
0.1111111111111111,
0.1111111111111111,
0.1111111111111111,
0.5555555555555556
] | [
56,
25,
13,
29,
8,
8,
8,
8,
8
] | 9 | 5 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_24699",
"jdft_3d-8-18-2021_24699",
"jdft_3d-12-12-2022_24701"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5585/MD_8137619849656033656735585.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "crys": "tetragonal", "density": 5.575, "dimensionality": "intercalated ion", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "efg": [["Ba", "a", "-77.305", "0.0", "0.0", "0.0", "-77.305", "0.0", "0.0", "0.0", "154.61"], ["Mn", "b", "14.085", "-0.0", "... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001106854446936563748357 | 10011068544469365637483576925016437093849035246052331378344986622691427246990782023752421862573789127030261414721949306149031143750661219619190501839456678 | 2025-04-16T21:38:17 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -5.95803 | [] | [] | null | 0 | unknown | -35.70448 | null | null | null | null | null | CO_2613856129928608788801735 | 2613856129928608788801735676498432329433083098073882157524383831209912803580267333107855462212169843714305008810270389536228828808739465998560944815743202 | 4721749434108112714378829430063976334107589356645482467335457411972062572475792786885003340898616053533640323091311964052028310058919828655995049524905977 | [
[
6.187346373949597,
-0.0147554009711094,
-0.0763231511086154
],
[
3.080894946936074,
5.365776450971342,
-0.0763231715160388
],
[
3.027095797717725,
1.7476950015281532,
4.943227155378611
]
] | [
[
4.5909125,
4.44408,
3.0322787499999997
],
[
6.1441425,
1.75381,
3.0322787499999997
],
[
9.233627805210704,
5.331036661423364,
-0.1243792583628787
],
[
3.108447194789295,
1.7946633385766324,
1.1693867583628788
],
[
6.1710375,
3.56285,
0.52... | [
true,
true,
true
] | Ca2O8V4 | CaO4V2 | A4B2C | [
"Ca",
"O",
"V"
] | [
0.14285714285714285,
0.5714285714285714,
0.2857142857142857
] | [
20,
20,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_41588",
"jdft_3d-8-18-2021_41588",
"jdft_3d-12-12-2022_41595"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1660/MD_3413101427446361325791660.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "crys": "orthorhombic", "density": 4.121, "dimensionality": "intercalated ion", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "ehull": 0.198, "epsx": 122.9549, "epsy": 108.9383, "epsz": 127.2633, "formula": "CaV2O4", "jid": "JVASP-10059", "kpoint_len... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001111731033612044892544 | 10011117310336120448925445098082815880769783408082106072340284031938068437660816407077253756493348455623423008199845477793121519512205371776219532816419262 | 2025-04-16T18:01:58 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -1.09382 | [] | [] | null | 0 | unknown | -0.96432 | null | null | null | null | null | CO_1225574064855226250465338 | 12255740648552262504653388533850672304474286421432380911110052101739824812115677796693489805798016472828801694042876393182488402580897214175428442800145422 | 4480628930509282028818005811427876662821976378886566364154768985669937098091513111510610630308471166403422087657044686773527408048667031520141646886276642 | [
[
4.5172393619486915,
0,
3e-16
],
[
7e-16,
4.5172393619486915,
3e-16
],
[
0,
0,
6.214854885959479
]
] | [
[
0,
0,
0
],
[
2.25862,
2.25862,
3.107425
],
[
0,
0,
3.107425
],
[
2.25862,
2.25862,
0
]
] | [
true,
true,
true
] | BiSeTeTl | BiSeTeTl | ABCD | [
"Bi",
"Se",
"Te",
"Tl"
] | [
0.25,
0.25,
0.25,
0.25
] | [
81,
83,
52,
34
] | 4 | 4 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_20145",
"jdft_3d-8-18-2021_20145",
"jdft_3d-12-12-2022_20146"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3634/MD_6024299100133605203393634.json | null | {"bulk_modulus_kv": 44.33, "crys": "tetragonal", "density": 8.117, "dimensionality": "3D-bulk", "ehull": 0.1495, "elastic_tensor": [[65.2, 48.8, 15.8, 0.0, 0.0, 0.0], [48.8, 65.2, 15.8, 0.0, 0.0, -0.0], [15.8, 15.8, 107.8, 0.0, 0.0, -0.0], [0.0, 0.0, 0.0, 44.8, 0.0, 0.0], [0.0, 0.0, 0.0, 0.0, 11.4, 0.0], [0.0, -0.0, -0... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001168266580217697096562 | 10011682665802176970965623144127941629769301534319493402277695679046118580390086937398572354119730423721398902518372203545973986864481073609996539538417652 | 2025-04-16T16:08:59 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -0.79811 | [] | [] | null | 0 | unknown | -0.85603 | null | null | null | null | null | CO_2331708787033185348347483 | 2331708787033185348347483458525661439864083849940808311908591729391133184628704698834185710194739464013783199407727063703032582014326364061634310090788372 | 7249031577954664486980338269749890991169474864465946253983825889512047581674542647389055508833185796685917197365247550311356038762282561586163762845016916 | [
[
-3.1856664358950666,
-3.1856664358950666,
0
],
[
-3.1856664358950666,
3.1856664358950666,
0
],
[
0,
0,
-6.69321540111037
]
] | [
[
-3.18567,
0,
0
],
[
-1.592835,
-1.592835,
-4.924452946134028
],
[
-1.592835,
1.592835,
-1.7687670538659732
],
[
-1.592835,
-1.592835,
-1.7687670538659732
],
[
-1.592835,
1.592835,
-4.924452946134028
],
[
0,
0,
0
],
[
... | [
true,
true,
true
] | LiMg4Si2 | LiMg4Si2 | A4B2C | [
"Li",
"Mg",
"Si"
] | [
0.14285714285714285,
0.5714285714285714,
0.2857142857142857
] | [
3,
12,
12,
12,
12,
14,
14
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_14029",
"jdft_3d-8-18-2021_14029",
"jdft_3d-12-12-2022_14030"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8439/MD_1011814151310484161608439.json | null | {"crys": "tetragonal", "density": 1.96, "dimensionality": "intercalated ion", "ehull": 0.1064, "formula": "LiMg4Si2", "jid": "JVASP-94840", "kpoint_length_unit": 65, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 7, "reference": "mp-1077902", "search": "-Li-Mg-Si", "spg": "123", "spg_number": "123", "spg_symbol": ... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001270141187017994558668 | 10012701411870179945586680002948159058637323766157119909046305215161878684899764994642161282554018641407445600116859823569644004152365515488700681482127956 | 2025-04-16T18:21:55 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -1.42606 | [] | [] | null | 0 | unknown | -2.69712 | null | null | null | null | null | CO_7180815916111120714773533 | 7180815916111120714773533522880450165406251950945789053769694026189282495773733322506825358510802490159736455896845092810911900449756307299446832156016793 | 11526256734419572366402872143644920711269937406373199568881895072515987155311834727257744344806050255718910735495904006035250759972131168787890606112107004 | [
[
5.065664799952065,
0.0063160049150897,
0.3189436451139819
],
[
0.2998885978187246,
5.056784500553044,
0.3189436458375052
],
[
0.0066932978486396,
0.0063160008403255,
5.07569150994192
]
] | [
[
0.9571534680074514,
4.366958789003478,
2.8567850000007753
],
[
2.5797504128855255,
0.702461210996793,
4.582479179759679
],
[
4.521456119107023,
2.5347099999997313,
1.1310908202395453
],
[
0,
0,
0
],
[
1.952530567931723,
1.8424712059927713,
... | [
true,
true,
true
] | As3Mg3 | AsMg | AB | [
"As",
"Mg"
] | [
0.5,
0.5
] | [
12,
12,
12,
33,
33,
33
] | 6 | 2 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_14105",
"jdft_3d-8-18-2021_14105",
"jdft_3d-12-12-2022_14106"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5848/MD_1164623521226856693195848.json | null | {"crys": "trigonal", "density": 3.803, "dimensionality": "intercalated molecule", "ehull": 0.1435, "formula": "MgAs", "jid": "JVASP-105814", "kpoint_length_unit": 60, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 6, "reference": "mp-1185845", "search": "-As-Mg", "spg": "155", "spg_number": "155", "spg_symbol": "R... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001292230553365083812717 | 10012922305533650838127175036769925670286357209991701429446588942566450919574651984592335164112265068790920205578648760312147954114395476440413422239759473 | 2025-04-16T17:55:11 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | 0.32476 | [] | [] | null | 0 | unknown | -2.17794 | null | null | null | null | null | CO_1020870622492774340159156 | 10208706224927743401591563244951565897981266260309496135169234345947957526971308931265674986197937721241251233377148979936416752474261630780192417178217399 | 6275869487053865242913846490993926963963688023224544749242965171329952052200205161948696999380936324998745585475564492574816076306481412967490391832678447 | [
[
4.8161668466963645,
0,
0
],
[
-2.4080834233481823,
4.170922838082541,
0
],
[
0,
0,
3.0503746815271544
]
] | [
[
0.0000071045040819417696,
2.7806143963861163,
0
],
[
2.408090254029318,
1.3903071982496333,
0
],
[
0,
0,
0
]
] | [
true,
true,
true
] | FTlZn | FTlZn | ABC | [
"F",
"Tl",
"Zn"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
81,
30,
9
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_48935",
"jdft_3d-8-18-2021_48935",
"jdft_3d-12-12-2022_48941"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4534/MD_9137197292993162848374534.json | null | {"bulk_modulus_kv": 36.61, "crys": "hexagonal", "density": 7.826, "dimensionality": "intercalated ion", "ehull": 0.5234, "elastic_tensor": [[39.8, 96.3, -0.1, 0.0, 0.0, 0.0], [96.3, 39.8, -0.1, -0.0, -0.0, 0.0], [-0.1, -0.1, 57.7, 0.0, 0.0, 0.0], [0.0, -0.0, 0.0, -28.2, 0.0, -0.0], [0.0, -0.0, 0.0, 0.0, -4.0, 0.0], [0.... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001204905097375830376353 | 10012049050973758303763530074436289597627280454625069498279518953960642644169556975449151678609223636627231151837220690533741154491089191530940538408034712 | 2025-04-16T15:44:54 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -4.44666 | [] | [] | null | 5.824 | unknown | -34.4236 | null | null | null | null | null | CO_6740634387036323669928647 | 6740634387036323669928647056218173959442379684530663767291451443052311738733155832820538222357334873320528371706453846657288225810196916178758009839682588 | 3176561591296351948531046837429757575748988556217975637942591237800008559135277987582032693189975133106255044900877197080187199097076366447508033198611151 | [
[
4.789531915662268,
0,
0
],
[
0,
5.4318502194122535,
-0.0147040690178172
],
[
0,
2.4000411230927257,
7.739508923693637
]
] | [
[
2.3613182255357796,
6.15424222105442,
7.655552817204399
],
[
-0.0334467744642207,
1.6776477789455846,
0.06925718279560468
],
[
2.3291172031691705,
3.3561513897889435,
3.0541029214016278
],
[
4.723882203169168,
4.475738610211054,
4.670707078598367
],
... | [
true,
true,
true
] | H4Li4O10S2 | H2Li2O5S | A5B2C2D | [
"H",
"Li",
"O",
"S"
] | [
0.2,
0.2,
0.5,
0.1
] | [
3,
3,
3,
3,
1,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_70733"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7708/MD_8416903538939979825497708.json | null | {"bulk_modulus_kv": 26.26, "crys": "monoclinic", "density": 2.109, "dimensionality": "intercalated ion", "ehull": 0.0, "elastic_tensor": [[56.4, 7.8, 11.9, -0.0, -4.3, 0.0], [7.8, 53.9, 17.1, -0.0, 0.6, -0.0], [11.9, 17.1, 52.4, -0.0, -3.6, -0.0], [0.0, -0.0, -0.0, 15.6, -0.0, 0.5], [-4.3, 0.6, -3.6, 0.0, 20.4, -0.0], ... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001209274162226188260564 | 10012092741622261882605640358118778230376791804685608049739616594770686465462874560929037710990126682622412076115450933204134140769851285750607066934285615 | 2025-04-16T16:45:20 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -4.73864 | [] | [] | null | 0 | unknown | -0.25474 | null | null | null | null | null | CO_9270827857931323745585941 | 9270827857931323745585941888626927918655892895046825297819364746824942494627026716144908398857909753920972796726772893137320216841728741962399485396964729 | 10340053834233252425779747985914979358110778168638012457567943124775422267189602179008751224072981619342227434054904669642975618219707420558720066896615144 | [
[
1.9723855850325986,
1.9723855850325986,
0
],
[
1.9723855850325986,
0,
-1.9723855850325986
],
[
0,
1.9723855850325986,
-1.9723855850325986
]
] | [
[
0,
0,
0
],
[
1.97239,
1.97239,
-1.97239
]
] | [
true,
true,
true
] | HV | HV | AB | [
"H",
"V"
] | [
0.5,
0.5
] | [
23,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_26518",
"jdft_3d-8-18-2021_26518",
"jdft_3d-12-12-2022_26520"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9612/MD_4316362316632794549889612.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "crys": "cubic", "density": 5.621, "dimensionality": "3D-bulk", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "efg": [["V", "a", "-0.0", "0.001", "-0.001", "0.001", "0.0", "-0.001", "-0.001", "-0.001", "-0.0"], ["H", "b", "-0.0", "0.0", "-0.0", "0.0"... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001261720209579199603690 | 10012617202095791996036905774651289960864082737335053117229996374322220315461434866869367844905764898588152079058532839756392183692308500834414358450032157 | 2025-04-16T20:52:01 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -0.12208 | [] | [] | null | 0 | unknown | 0.76784 | null | null | null | null | null | CO_1335597767417755367127169 | 13355977674177553671271699387679746997620805461558793255828076651499065375285559210141229543533581737461827010270979470797635016123569910920534882237351402 | 565596884574626811460232870351214560083886832859500765651196583892106704618410437554388248682451876902460980318199217114851409248020258012357019743370358 | [
[
6.164986,
0.015516,
0
],
[
-3.069057,
5.346792,
0
],
[
0,
0,
4.544004
]
] | [
[
-1.581023604620021,
4.569992157330009,
1.136
],
[
2.9647114152699823,
1.780879244960014,
1.136
],
[
1.5309680110500035,
4.478403756929999,
1.136
],
[
0.026951560940019135,
3.4355522014699917,
3.4079999999999995
],
[
4.751154561610017,
0.95555... | [
true,
true,
true
] | CoMg6Si | CoMg6Si | A6BC | [
"Co",
"Mg",
"Si"
] | [
0.125,
0.75,
0.125
] | [
12,
12,
12,
12,
12,
12,
27,
14
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_10788",
"jdft_3d-8-18-2021_10788",
"jdft_3d-12-12-2022_10789"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9973/MD_2416627667368764081809973.json | null | {"crys": "orthorhombic", "density": 2.578, "dimensionality": "intercalated ion", "ehull": 0.2203, "formula": "Mg6CoSi", "jid": "JVASP-94139", "kpoint_length_unit": 85, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 8, "reference": "mp-1022054", "search": "-Co-Mg-Si", "spg": "38", "spg_number": "38", "spg_symbol": ... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001202035748980397225700 | 10012020357489803972257003349345501564905114795549121228019353481498934678412363345339490315807661481756724748746801603562065072521975650177941190909706586 | 2025-04-16T20:52:54 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -1.6218 | [] | [] | null | 0 | unknown | 4.38066 | null | null | null | null | null | CO_5768609473274847245469882 | 5768609473274847245469882445465034705679570122602512104509744408645408462989788355118754878862056453288413955227901105502347109594646728224234644883599816 | 1115154207723825170533254625884896453734943745387494386568382530719446907904793706063447719657733504278446958478820233620597170206207910853446599077417430 | [
[
6.350126988,
0,
0
],
[
0,
6.350126988,
0
],
[
0,
0,
4.762595241
]
] | [
[
1.815030547603626,
0.006449096662061357,
0
],
[
-0.02804948325944282,
-0.340063332076622,
0
],
[
0.006138268055821568,
1.9506187189145634,
0
]
] | [
true,
true,
true
] | LiSV | LiSV | ABC | [
"Li",
"S",
"V"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
3,
23,
16
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_66038"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3985/MD_2160795359792730351783985.json | null | {"bulk_modulus_kv": -2.94, "crys": "monoclinic", "density": 0.778, "dimensionality": "0D-bulk", "ehull": 2.5881, "elastic_tensor": [[-2.6, 0.6, -0.5, 0.0, -0.0, -0.0], [0.6, -22.9, -1.0, -0.0, 4.5, 0.0], [-0.5, -1.0, 0.8, 0.0, 1.5, -0.0], [0.0, -0.0, 0.0, -3.3, -0.0, 0.0], [-0.0, 4.5, 1.5, -0.0, 2.0, 0.0], [-0.0, 0.0, ... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001267968818975364106331 | 10012679688189753641063310386425558065617324205954607263027163926499017514807931138773647581058917225703757535365924546759329429005814689318139619717095718 | 2025-04-16T21:38:17 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -2.25242 | [] | [] | null | 0 | unknown | -7.7877 | null | null | null | null | null | CO_6075451642156632518239802 | 6075451642156632518239802106974696256629022539702346759768025406695755444085226240696584594216738120266962609250319263549972603575638184818763970828682830 | 5056171949676258187960779514723667327056918466801011329796838140291003233423599265395861957999379565716344895016724885158833650924480479434685815898804831 | [
[
7.683549962232359,
0,
5e-16
],
[
1.2e-15,
7.683549962232359,
5e-16
],
[
0,
0,
3.92737161586623
]
] | [
[
5.146067410230186,
1.3042924102301856,
1.963685
],
[
2.537482589769815,
6.379257589769814,
1.963685
],
[
1.3042924102301856,
2.537482589769815,
1.963685
],
[
6.379257589769814,
5.146067410230186,
1.963685
],
[
0,
0,
0
],
[
3.84177... | [
true,
true,
true
] | Mg2Pd4Sm4 | MgPd2Sm2 | A2B2C | [
"Mg",
"Pd",
"Sm"
] | [
0.2,
0.4,
0.4
] | [
62,
62,
62,
62,
12,
12,
46,
46,
46,
46
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_45385",
"jdft_3d-8-18-2021_45385",
"jdft_3d-12-12-2022_45392"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3392/MD_1080092495658257262893392.json | null | {"crys": "tetragonal", "density": 7.704, "dimensionality": "3D-bulk", "ehull": 0.0075, "epsx": 12.7928, "epsy": 12.7928, "epsz": 30.6766, "formula": "Sm2MgPd2", "jid": "JVASP-108034", "kpoint_length_unit": 50, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 10, "reference": "mp-1207144", "search": "-Mg-Pd-Sm", "spg... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001253422732573180740909 | 10012534227325731807409091564494267166423138231692102639494154646221306520738691017171030428624504194949050842995211920214946656428027910146407903622036573 | 2025-04-16T21:43:25 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -1.86312 | [] | [] | null | 2.525 | unknown | -19.0783 | null | null | null | null | null | CO_9393579739626994443883219 | 9393579739626994443883219223397940083047042290399250173970461978589679859249211248350181817055674887823244228722035692289986305782146474155387779017493817 | 7839444240059685589326510793866307214743440181052205634585436696770402839332904691760235202852847965452488337477641145224261035863618904484594511396355728 | [
[
6.266784234210801,
0,
3.6181295645749096
],
[
2.0889280780702673,
5.90838083765787,
3.6181295645749096
],
[
0,
0,
7.2362591291498175
]
] | [
[
6.2667825,
4.431285,
10.854389999999999
],
[
2.0889275,
1.477095,
3.61813
],
[
0,
0,
0
],
[
4.177855,
2.95419,
7.23626
],
[
5.207379470342819,
1.4982205922701584,
5.453068467569935
],
[
2.118803595069661,
1.4982205922701584,
... | [
true,
true,
true
] | Cl6CuErRb2 | Cl6CuErRb2 | A6B2CD | [
"Cl",
"Cu",
"Er",
"Rb"
] | [
0.6,
0.1,
0.1,
0.2
] | [
37,
37,
68,
29,
17,
17,
17,
17,
17,
17
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_20665",
"jdft_3d-8-18-2021_20665",
"jdft_3d-12-12-2022_20667"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2834/MD_8205936657075514661972834.json | null | {"crys": "cubic", "density": 3.808, "dimensionality": "intercalated ion", "ehull": 0.0, "epsx": 3.6694, "epsy": 3.6694, "epsz": 3.6694, "formula": "Rb2ErCuCl6", "jid": "JVASP-107408", "kpoint_length_unit": 25, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 10, "reference": "mp-1113288", "search": "-Cl-Cu-Er-Rb", "... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001218913218228900724357 | 10012189132182289007243576924802347786726621998925995766881261709470462927637384874589066503227334100117768863717036164357710493635157574941444424769978028 | 2025-04-16T20:48:21 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | 0.7249 | [] | [] | null | 0 | unknown | -1.71584 | null | null | null | null | null | CO_1587789865868605325144252 | 1587789865868605325144252255889160247544958459357266819342810911467233144765613473860552255019950328882356009598814148739006931765444489562924359956664582 | 11459476339998910460226163374322663116859337062867207757117556849354406892659016531596429360024644545000612484665450869826378361670101316551575820121020963 | [
[
4.830839417820802,
0,
2.7890864382906955
],
[
1.6102798059402677,
4.554559081552483,
2.7890864382906955
],
[
0,
0,
5.57817287658139
]
] | [
[
1.61028,
1.13864,
2.7890875
],
[
4.83084,
3.4159200000000003,
8.367262499999999
],
[
3.22056,
2.27728,
5.578175
],
[
0,
0,
0
]
] | [
true,
true,
true
] | CdGaSr2 | CdGaSr2 | A2BC | [
"Cd",
"Ga",
"Sr"
] | [
0.25,
0.25,
0.5
] | [
38,
38,
48,
31
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_17535",
"jdft_3d-8-18-2021_17535",
"jdft_3d-12-12-2022_17536"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7889/MD_1958269198533612338267889.json | null | {"bulk_modulus_kv": 17.66, "crys": "cubic", "density": 4.835, "dimensionality": "intercalated ion", "ehull": 0.0, "elastic_tensor": [[-41.3, 43.1, 43.1, -0.0, 0.0, 0.0], [43.1, 15.8, -1.9, 0.0, -0.0, -0.0], [43.1, -1.9, 15.8, 0.0, -0.0, -0.0], [-0.0, 0.0, 0.0, -37.1, -0.0, -0.0], [0.0, -0.0, -0.0, -0.0, 13.3, -0.0], [0... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001229712977925150309956 | 10012297129779251503099569857501080587969579655090836539759071183616817854065215874211141048626669458676817401862005698918501656188016588465352068940176980 | 2025-04-16T21:21:56 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -5.2975 | [] | [] | null | 0 | unknown | -45.48306 | null | null | null | null | null | CO_8579446424737517756036270 | 8579446424737517756036270303450435676399059467381130470647119956130896436098456530798738409398294376753735514072148485969133609563157274997370315411464040 | 8168375252190839657446904609357901254294894041221617293536616083871230040009574407374345709997953905954878856233174167129363669825540496101070474968823980 | [
[
9.31184139984568,
-0.0227641881179885,
6e-16
],
[
-4.446851042856692,
8.181468344177897,
6e-16
],
[
0,
0,
3.2491706304605734
]
] | [
[
4.767685705183374,
7.995528262080011,
0
],
[
6.512892467493455,
-0.0209507810274132,
1.624585
],
[
-3.1146453536314946,
5.719896248610433,
1.624585
],
[
4.872795008177768,
2.7639799488629837,
1.624585
],
[
0.11515370241140414,
5.6009348864338... | [
true,
true,
true
] | Ir3Na3O12Y3 | IrNaO4Y | A4BCD | [
"Ir",
"Na",
"O",
"Y"
] | [
0.14285714285714285,
0.14285714285714285,
0.5714285714285714,
0.14285714285714285
] | [
11,
11,
11,
39,
39,
39,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_61775"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8042/MD_1080351662526241043758042.json | null | {"crys": "orthorhombic", "density": 7.418, "dimensionality": "intercalated ion", "ehull": 0.0106, "formula": "NaYIrO4", "jid": "JVASP-141426", "kpoint_length_unit": 30, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 21, "reference": "mp-1220760", "search": "-Ir-Na-O-Y", "spg": "38", "spg_number": "38", "spg_symbol... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001301877914481001397486 | 10013018779144810013974861667494415837550568276297034727742050958656628415609344493247554928694497831613264018624371827194363247734359450385864390546302781 | 2025-04-16T21:30:02 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -1.17556 | [] | [] | null | 0 | unknown | -2.1786 | null | null | null | null | null | CO_9505575092887116634443474 | 950557509288711663444347485500612454872413403804560129719240499922422694852630798933563833267951778677564328333480943110075365021806012282540118122635250 | 5745396863279485285391885557819198966389089816407043912933632219324041348981705189383318276291532221676276993995415787545038966771180888425295312341266545 | [
[
0,
3.7255546189126107,
3.7255546189126107
],
[
3.7255546189126107,
0,
3.7255546189126107
],
[
3.7255546189126107,
3.7255546189126107,
0
]
] | [
[
0,
0,
0
],
[
3.72555,
3.72555,
3.72555
],
[
5.588325,
5.588325,
5.588325
],
[
1.862775,
1.862775,
1.862775
]
] | [
true,
true,
true
] | Sm2SnZn | Sm2SnZn | A2BC | [
"Sm",
"Sn",
"Zn"
] | [
0.5,
0.25,
0.25
] | [
62,
62,
30,
50
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_70484"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8435/MD_1182735564747887176978435.json | null | {"crys": "cubic", "density": 7.785, "dimensionality": "3D-bulk", "ehull": 0.0782, "epsx": 54.2689, "epsy": 54.2689, "epsz": 54.2689, "formula": "Sm2ZnSn", "jid": "JVASP-157021", "kpoint_length_unit": 60, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 4, "reference": "374800", "search": "-Sm-Sn-Zn", "spg": "225", "... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001332157408586141194160 | 10013321574085861411941607569220287882868798158121132295780378768552774868201145772581052961192183564580424042305987822951857155138207749611359782721060396 | 2025-04-16T18:07:53 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -5.07222 | [] | [] | null | 0 | unknown | -0.27558 | null | null | null | null | null | CO_2502673360313984762450140 | 250267336031398476245014034868568851733561226654802105100273634440450373212609312475852457044477634702441773682356610473215460574171638709269966323856997 | 943693210850054121811506475385030923037477559084372232399319113820074996742586049930838960401153992616823292853631945347321873570423863130402102329899548 | [
[
2.669496954092963,
0,
2e-16
],
[
4e-16,
2.669496954092963,
2e-16
],
[
0,
0,
3.840570873465666
]
] | [
[
0,
0,
0
],
[
1.33475,
1.33475,
1.920285
]
] | [
true,
true,
true
] | CrPt | CrPt | AB | [
"Cr",
"Pt"
] | [
0.5,
0.5
] | [
24,
78
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_44411",
"jdft_3d-8-18-2021_44411",
"jdft_3d-12-12-2022_44419"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3698/MD_9034022737293821923953698.json | null | {"crys": "tetragonal", "density": 14.991, "dimensionality": "3D-bulk", "ehull": 0.0276, "epsx": 55.2957, "epsy": 55.2957, "epsz": 22.7763, "formula": "CrPt", "jid": "JVASP-109110", "kpoint_length_unit": 50, "magmom_oszicar": 0.825, "magmom_outcar": 0.792, "nat": 2, "reference": "mp-1206750", "search": "-Cr-Pt", "spg": ... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001418287277851660772184 | 10014182872778516607721842376108183334370887556296869492376264049913626818321677381983529346375762011419338400936092807933432297095539580087632478447489328 | 2025-04-17T17:35:57 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -3.64777 | [] | [] | null | 1.019 | unknown | -14.63724 | null | null | null | null | null | CO_6926437417002031002609425 | 6926437417002031002609425230756534567379782035893372149630225691079277454260632656146013839140225335957223548415133997491336914485738528855382080036932386 | 9301935787036169074470019792575981780393948289232981477065439975780434779351170880603363854461913576372487908164209624496978024041916389545890834510760419 | [
[
6.785185462591227,
-0.0004641736278632,
0.916233563160602
],
[
3.0725421003553604,
5.6999778704439095,
1.8364949415910872
],
[
-0.0019406722954831,
-0.0012050265889131,
8.532541227734601
]
] | [
[
7.282458970635623,
3.5199211904120964,
3.0136054866078075
],
[
2.5733310293643754,
2.178388809587902,
8.271654513392193
],
[
5.656422078644402,
1.3597358726091704,
9.142810136377246
],
[
4.199367921355599,
4.33857412739083,
2.1424498636227503
],
[
... | [
true,
true,
true
] | Ge2N8Sr8 | GeN4Sr4 | A4B4C | [
"Ge",
"N",
"Sr"
] | [
0.1111111111111111,
0.4444444444444444,
0.4444444444444444
] | [
38,
38,
38,
38,
38,
38,
38,
38,
32,
32,
7,
7,
7,
7,
7,
7,
7,
7
] | 18 | 3 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_74888"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7052/MD_1291963255008221684217052.json | null | {"crys": "triclinic", "density": 4.822, "dimensionality": "intercalated ion", "ehull": 0.0, "formula": "Sr4GeN4", "jid": "JVASP-146511", "kpoint_length_unit": 30, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 18, "reference": "mp-1246370", "search": "-Ge-N-Sr", "spg": "2", "spg_number": "2", "spg_symbol": "P-1", ... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001431734109410079361858 | 10014317341094100793618583476865513913196667087259816801019343853711015801736957753100196417445851241133863150570563094943450275006314879703487324432291367 | 2025-04-16T18:09:08 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -6.32736 | [] | [] | null | 0 | unknown | -5.06736 | null | null | null | null | null | CO_8630217234239928767790710 | 8630217234239928767790710588406938101499961138413030261925135722417894062355165245715921690390648381524640589130841092393018331449625939974064103524276144 | 11566005399444059355389462424258671085704801607741338538249547956492775053396395434567103861921226194436621979732746875551865803694808254725161715814252217 | [
[
3.442205026768513,
-1.6404263e-9,
2e-16
],
[
-1.7211018758898435,
2.981037366273506,
2e-16
],
[
0,
0,
12.282489761293524
]
] | [
[
0.00000333333334557319,
1.9873599999999931,
1.142785987383257
],
[
1.7211066666666546,
0.9936800000000071,
11.139704012616741
],
[
1.7211066666666546,
0.9936800000000071,
7.284030987383257
],
[
0.00000333333334557319,
1.9873599999999931,
4.99845901261674... | [
true,
true,
true
] | Hf4Se2 | Hf2Se | A2B | [
"Hf",
"Se"
] | [
0.6666666666666666,
0.3333333333333333
] | [
72,
72,
72,
72,
34,
34
] | 6 | 2 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_51861",
"jdft_3d-8-18-2021_51861",
"jdft_3d-12-12-2022_51867"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7778/MD_3540946514960690194597778.json | null | {"crys": "hexagonal", "density": 11.487, "dimensionality": "3D-bulk", "ehull": 0.0, "epsx": 24.6978, "epsy": 24.6978, "epsz": 24.0538, "formula": "Hf2Se", "jid": "JVASP-111321", "kpoint_length_unit": 40, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "mbj_bandgap": 0.0, "mepsx": 22.6062, "mepsy": 23.1935, "mepsz": 20.847... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001431840571824964027607 | 10014318405718249640276074141838133932872322973654123567491802315741459020906471457296745579836030086927652803343720155280595774347742278435641540757655527 | 2025-04-16T20:32:44 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-TBmBJ | -3.00935 | [] | [] | null | 0 | unknown | -1.75395 | null | null | null | null | null | CO_1330054628147329004753039 | 13300546281473290047530393022098450215485183942827630674902508090308389902501764249781905378003123228262643741513539980188980892019811291495757849364608317 | 4401350934171620419647566251321089923885535654629477932403665104852613939626913959164108216816431968842115904429716714148304732876629562809052826858564985 | [
[
3.488731313959144,
3.252021e-10,
-0.9446319763497418
],
[
-0.2557744292776353,
3.479342618008114,
-0.9446319787234465
],
[
0.1897794359106837,
0.2042431630058562,
7.615538597586443
]
] | [
[
0,
0,
0
],
[
0.775245,
2.711625,
2.86314
],
[
2.6474949999999997,
0.971955,
2.86314
],
[
2.145324144178855,
2.308815870647624,
1.008499228465891
],
[
1.277415855821145,
1.3747641293523762,
4.71778077153411
]
] | [
true,
true,
true
] | Fe2S2Tl | Fe2S2Tl | A2B2C | [
"Fe",
"S",
"Tl"
] | [
0.4,
0.4,
0.2
] | [
81,
26,
26,
16,
16
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_23730",
"jdft_3d-8-18-2021_23730",
"jdft_3d-12-12-2022_23732"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4535/MD_1023580552648321514964535.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "crys": "tetragonal", "density": 6.732, "dimensionality": "intercalated ion", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "efg": [["Tl", "a", "-18.643", "-0.0", "-0.0", "-0.0", "-18.643", "0.0", "-0.0", "0.0", "37.287"], ["Fe", "d", "-7.544", "0.0"... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001445747420899628206503 | 10014457474208996282065038202233308581692313570421877870426762956818495442829429560665088796987925014884772534314531668701773874855612951252451444762570994 | 2025-04-16T15:43:48 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -1.28748 | [] | [] | null | 0 | unknown | -2.51325 | null | null | null | null | null | CO_6358643270541671263306508 | 6358643270541671263306508474925898233107981547261818201959675417823780630869272006208446422536677079740539672597410156698344421246967280737651061900283895 | 10586148316300591135962341324431410319743538039788978863544491811293999036235715268594508970329946658635924874080593469060163809454692862444763645336997961 | [
[
4.114965441776492,
0.0022149385187896,
-4.810762335144139
],
[
-0.5596684573851064,
4.07672867760115,
-4.810762335144137
],
[
-0.0019305891402607,
-0.0022149385223201,
6.330590107175698
]
] | [
[
0,
0,
0
],
[
2.9453449999999997,
1.0197350000000003,
-1.6454650000000002
],
[
0.6080249999999999,
3.0569950000000006,
-1.6454650000000002
],
[
1.379555212790211,
1.5827420863664121,
-3.7334171718182083
],
[
2.1757447872097893,
2.4961979136335... | [
true,
true,
true
] | Ag2Ge2La | Ag2Ge2La | A2B2C | [
"Ag",
"Ge",
"La"
] | [
0.4,
0.4,
0.2
] | [
57,
47,
47,
32,
32
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_44137",
"jdft_3d-8-18-2021_44137",
"jdft_3d-12-12-2022_44145"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3195/MD_1251738327389872692243195.json | null | {"crys": "tetragonal", "density": 7.823, "dimensionality": "3D-bulk", "ehull": 0.0, "epsx": 33.0725, "epsy": 34.4327, "epsz": 60.2686, "formula": "LaAg2Ge2", "jid": "JVASP-108705", "kpoint_length_unit": 35, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 5, "reference": "mp-1207066", "search": "-Ag-Ge-La", "spg": "... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001428920043386309962914 | 10014289200433863099629142005142452702467391248427932557751221326122464126177628610815294468791210162638866979892259908893808514380095609367762579993779930 | 2025-04-16T15:43:22 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -0.30701 | [] | [] | null | 0 | unknown | 8.727 | null | null | null | null | null | CO_9318624786967222384179995 | 9318624786967222384179995306844230324878144790954899806150048654451207149705277411193012795416498985685024118483171253046946152888017893587454975015082130 | 11251817940713159126528372274477019947703722434974742772588241819286891462072271298701405912470319693901216314310398284248441625644187211656330718993106184 | [
[
0,
4.8682872050651875,
4.8682872050651875
],
[
4.8682872050651875,
0,
4.8682872050651875
],
[
4.8682872050651875,
4.8682872050651875,
0
]
] | [
[
6.080897293028405,
3.6556778386816764,
3.6556778386816764
],
[
6.080897293028405,
6.080897293028405,
6.080897293028405
],
[
3.6556778386816764,
6.080897293028405,
3.6556778386816764
],
[
3.6556778386816764,
3.6556778386816764,
6.080897293028405
],
[
... | [
true,
true,
true
] | Ba4FeHf | Ba4FeHf | A4BC | [
"Ba",
"Fe",
"Hf"
] | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
56,
56,
56,
56,
72,
26
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_1613",
"jdft_3d-8-18-2021_1613",
"jdft_3d-12-12-2022_1614"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7490/MD_1086793757388808184817490.json | null | {"crys": "cubic", "density": 5.639, "dimensionality": "intercalated ion", "ehull": 1.5529, "epsx": 254.2536, "epsy": 254.2536, "epsz": 254.2536, "formula": "Ba4HfFe", "jid": "JVASP-64086", "kpoint_length_unit": 50, "magmom_oszicar": 2.419, "magmom_outcar": 1.33, "nat": 6, "raw_files": ["OPT-LOPTICS,JVASP-64086.zip,http... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001404721394382691307611 | 10014047213943826913076119565835479339247461794942498128432682861423926880655013279059396012050926692642558921764424736899538719352553251842192687616645871 | 2025-04-16T21:22:14 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-TBmBJ | -7.52939 | [] | [] | null | 0 | unknown | -59.0064 | null | null | null | null | null | CO_3736717388238724766430532 | 3736717388238724766430532106375253965930114212664576531536331131273514729376916655215212057846563427405180101413235946953636226938455314088328252768233973 | 3762365732752348355471077321111451475883474339891890135570976399736591296273291848387786204636118977309158182243879688542448722295972105126841779716764110 | [
[
5.586268361439369,
-2.7931351805579987,
-2.7932287899294463
],
[
0,
0,
5.586457579858893
],
[
-2.7931351805579987,
-5.586268361439369,
-2.7932287899294463
]
] | [
[
0,
0,
0
],
[
-0.013439993512307534,
-5.601629317625852,
2.0846206475180595e-14
],
[
-0.015359317625853599,
-2.779700006487692,
2.793230000000019
],
[
2.808489317625851,
-5.599709993512308,
-2.7932300000000194
],
[
2.8065699935123085,
-2.77778... | [
true,
true,
true
] | O10Th4Y | O10Th4Y | A10B4C | [
"O",
"Th",
"Y"
] | [
0.6666666666666666,
0.26666666666666666,
0.06666666666666667
] | [
39,
90,
90,
90,
90,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 15 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_39157",
"jdft_3d-8-18-2021_39157",
"jdft_3d-12-12-2022_39164"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0427/MD_1120662771298383107800427.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "crys": "tetragonal", "density": 8.969, "dimensionality": "3D-bulk", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "ehull": 0.051, "epsx": 42.3114, "epsy": 42.3114, "epsz": 28.4883, "formula": "YTh4O10", "jid": "JVASP-44464", "kpoint_length_unit": 25... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001469098175039779831389 | 10014690981750397798313899659006764772720710346960309689959035086921538603846975238161891941479502450518480773048397569058417870603306098411753432844002657 | 2025-04-16T22:04:30 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -6.14023 | [] | [] | null | 0 | unknown | -1.82396 | null | null | null | null | null | CO_1086417821648778634203164 | 10864178216487786342031646837917170025917941706755211488972926608067584830330517555917799169805577633796865693685082251700428041053746810815236721362744185 | 7810316249759686649223847252693132869952163145461169435786852289775969281065601318262360608219323303737516038017070011292993225134302719409604031016750419 | [
[
0,
3.250476053781651,
3.250476053781651
],
[
3.250476053781651,
0,
3.250476053781651
],
[
3.250476053781651,
3.250476053781651,
0
]
] | [
[
1.6252334990400163,
1.6252334990400163,
1.6252334990400163
],
[
4.87572,
4.87572,
4.87572
],
[
0,
0,
0
],
[
3.2504865009599837,
3.2504865009599837,
3.2504865009599837
]
] | [
true,
true,
true
] | ErRu2Ta | ErRu2Ta | A2BC | [
"Er",
"Ru",
"Ta"
] | [
0.25,
0.5,
0.25
] | [
68,
73,
44,
44
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_33964",
"jdft_3d-8-18-2021_33964",
"jdft_3d-12-12-2022_33966"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7965/MD_5819045874301727069427965.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "crys": "cubic", "density": 13.305, "dimensionality": "3D-bulk", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "ehull": 0.0, "epsx": 135.7822, "epsy": 135.7822, "epsz": 135.7822, "formula": "ErTaRu2", "jid": "JVASP-40930", "kpoint_length_unit": 70, "... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001450348772596737032039 | 1001450348772596737032039578718365062356591555318984361378912322698596393707771585391058247492300941975494628984760179154355646039829839225218308551347352 | 2025-04-16T18:54:19 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -3.5254 | [] | [] | null | 0 | unknown | -32.54599 | null | null | null | null | null | CO_3590437389346387569723333 | 3590437389346387569723333053379566541368439277259063876406855646063773671642759550166427373311237796976804812632370330949903717153193394042602614489014460 | 12724000243188651092424558967367390397383967359225708964756882243149652476627708583100126837292689260698602583273222122942907947631130008721728471319336860 | [
[
4.889874596307919,
0.0205353712241927,
-0.1083111273554027
],
[
-0.7156867491020316,
6.162617200819613,
-0.0584104422685592
],
[
-1.7593115233665926,
-2.3698383383143873,
6.169885178511375
]
] | [
[
2.443166069649107,
0.26021340251708214,
2.4593257682100385
],
[
-0.02829606964910494,
3.5531065974829192,
3.54384423178996
],
[
2.5072271438233242,
-0.7469244242379744,
5.877993282193972
],
[
0.02219011719159591,
0.4547928784637328,
4.7466098636794385
... | [
true,
true,
true
] | Co4F8Li2O3 | Co4F8Li2O3 | A8B4C3D2 | [
"Co",
"F",
"Li",
"O"
] | [
0.23529411764705882,
0.47058823529411764,
0.11764705882352941,
0.17647058823529413
] | [
3,
3,
27,
27,
27,
27,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_44105",
"jdft_3d-8-18-2021_44105",
"jdft_3d-12-12-2022_44113"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4778/MD_6761329828211559012344778.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "crys": "triclinic", "density": 4.058, "dimensionality": "intercalated ion", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "ehull": 0.0754, "epsx": 29.2854, "epsy": 78.532, "epsz": 11.6895, "formula": "Li2Co4O3F8", "jid": "JVASP-42275", "kpoint_lengt... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001552784922323038285682 | 1001552784922323038285682001618576571133933511791050480000135522042219604416143560173797201551551008006942855466605441503030819230898827853593411005311665 | 2025-04-16T20:04:51 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-TBmBJ | -3.65007 | [] | [] | null | 0 | unknown | 0.14268 | null | null | null | null | null | CO_8296147803620603297000489 | 829614780362060329700048959117589983419679044560395125043090135888141290711977256978371949546233344660836258382614357254404838535417991924469274099732513 | 3371553144496664746029347437830297422011354093385474051174802648913282039133436517404830513846928252204948143363515564357014034037505413501982685431512223 | [
[
1.3000975645746815,
-2.251833996329424,
0
],
[
1.3000975645746815,
2.251833996329424,
0
],
[
0,
1e-16,
5.941259718863338
]
] | [
[
0,
0,
0.09515685581625888
],
[
1.3001,
-0.7506115012199855,
3.9907908528894276
],
[
1.3001,
0.7506115012199854,
1.8553122912943134
]
] | [
true,
true,
true
] | BeNiTc | BeNiTc | ABC | [
"Be",
"Ni",
"Tc"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
4,
43,
28
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_12391",
"jdft_3d-8-18-2021_12391",
"jdft_3d-12-12-2022_12392"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0158/MD_1288640155150545189760158.json | null | {"crys": "trigonal", "density": 7.91, "dimensionality": "intercalated ion", "ehull": 0.3592, "epsx": 185.8826, "epsy": 185.8823, "epsz": 127.4461, "formula": "BeTcNi", "jid": "JVASP-74413", "kpoint_length_unit": 50, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "mbj_bandgap": 0.0, "mepsx": 235.9125, "mepsy": 235.9125, "... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001557231131329971934005 | 10015572311313299719340058654641963541606632375703193832305621111747006334237517917412852093132094789408207611869160711770824168044967733032656514441430105 | 2025-04-16T16:29:32 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -3.27394 | [] | [] | null | 0 | unknown | -50.54224 | null | null | null | null | null | CO_1971803008837952869369284 | 197180300883795286936928466381542515778244188981385711485911624545603595975924281055522818678025506335933470625910850842201981021033015164594722183566351 | 7136047504511004967958539548646819321923716653515395144272364038635073360960052340852948042235424773870364535995186403354798482218468143593610788910045857 | [
[
9.913589338606581,
-8.4209e-12,
-3.5049831227447186
],
[
-4.956794667662318,
8.585420210867287,
-3.504983122744719
],
[
-4.8618e-12,
-8.4209e-12,
10.514949370551404
]
] | [
[
2.3605046715364493,
4.224643129467523,
-0.8762425792819304
],
[
6.235293389966563,
2.078288129467512,
-0.7650897829303003
],
[
7.395894110033437,
0.06806687053248692,
2.5175872829303003
],
[
0.000002420718071449862,
4.156576258935036,
2.62873992071807
... | [
true,
true,
true
] | As4Br12La12 | AsBr3La3 | A3B3C | [
"As",
"Br",
"La"
] | [
0.14285714285714285,
0.42857142857142855,
0.42857142857142855
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
33,
33,
33,
33,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 28 | 3 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_59992"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3145/MD_1068168725546335813223145.json | null | {"crys": "cubic", "density": 5.428, "dimensionality": "3D-bulk", "ehull": 0.0, "formula": "La3AsBr3", "jid": "JVASP-141365", "kpoint_length_unit": 40, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 28, "reference": "mp-1211477", "search": "-As-Br-La", "spg": "214", "spg_number": "214", "spg_symbol": "I4_132", "typ... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001568992134976861556942 | 10015689921349768615569423931188174591185823159473225758697796126209555655887865091878466695846578360192788404310423365533620672923305140687046905686372620 | 2025-04-16T20:56:38 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -1.91236 | [] | [] | null | 0 | unknown | -0.04131 | null | null | null | null | null | CO_3597214925985713668050114 | 3597214925985713668050114747203658152751270684876953310929770725522357741513273754339068507019770908647103761902065194784273560343806626547079579991404162 | 11445354998438522762925047147019651003642852914730423105149146203008970438890600347337951175090585404973921677592579439009967828932949263730483935104161233 | [
[
1.7685619744669376,
-3.0632388289633177,
0
],
[
1.7685619744669376,
3.0632388289633177,
1e-16
],
[
0,
-4e-16,
25.385767696764177
]
] | [
[
0,
0,
0
],
[
0,
0,
5.699052629278288
],
[
1.76856,
-1.0210799999999856,
2.9148069660097877
],
[
1.76856,
-1.0210799999999856,
8.501216908751111
],
[
1.76856,
-1.0210799999999856,
14.085296459557842
],
[
1.76856,
1.021079999999... | [
true,
true,
true
] | Ho8Pr | Ho8Pr | A8B | [
"Ho",
"Pr"
] | [
0.8888888888888888,
0.1111111111111111
] | [
59,
67,
67,
67,
67,
67,
67,
67,
67
] | 9 | 2 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_64677"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0707/MD_4068593308890233946780707.json | null | {"crys": "trigonal", "density": 8.816, "dimensionality": "3D-bulk", "ehull": 0.0, "formula": "PrHo8", "jid": "JVASP-130785", "kpoint_length_unit": 60, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 9, "reference": "JVASP-25125", "search": "-Ho-Pr", "spg": "164", "spg_number": "164", "spg_symbol": "P-3m1", "typ": "... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001530782999339753401247 | 10015307829993397534012470594802165502925678552024764719382838375255990163587659841988013339879035248684612868793430630646882070581693547592879389387725644 | 2025-04-16T16:48:31 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-TBmBJ | -2.23448 | [] | [] | null | 0 | unknown | -4.36092 | null | null | null | null | null | CO_4439904995994300446706150 | 4439904995994300446706150919477710796864786044349455007970236876054376266081454088558420590182414341577714322191138696227006214782408352799917568683424414 | 11872498052903916596256710032392929560638064263501291930620977233316048434412193328771868032458465939325785814316174950921635581320510089250333666179834143 | [
[
2.318707879829372,
-4.0161204995143125,
0
],
[
2.318707879829372,
4.0161204995143125,
0
],
[
0,
0,
7.296255280320358
]
] | [
[
2.31871,
-1.338709344079974,
4.746234661246207
],
[
2.31871,
1.338709344079974,
2.5500253387537946
],
[
0,
0,
3.64813
],
[
0,
0,
0
],
[
2.31871,
-1.338709344079974,
1.8062537681826776
],
[
2.31871,
1.338709344079974,
5.490... | [
true,
true,
true
] | Bi2Li3Y | Bi2Li3Y | A3B2C | [
"Bi",
"Li",
"Y"
] | [
0.3333333333333333,
0.5,
0.16666666666666666
] | [
3,
3,
3,
39,
83,
83
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_32856",
"jdft_3d-8-18-2021_32856",
"jdft_3d-12-12-2022_32858"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0867/MD_1248386972071326405450867.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "bulk_modulus_kv": 40.41, "crys": "trigonal", "density": 6.448, "dimensionality": "intercalated ion", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "efg": [["Li", "d", "0.013", "-0.0", "0.0", "-0.0", "0.015", "-0.0", "0.0", "-0.0", "-0.028"], ["Li", ... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001539014246492671505697 | 10015390142464926715056970806377998808354748550787426489889214985402761211146260915343147146380242866337704514061669864097288586462315491693943621613976954 | 2025-04-16T21:43:16 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -5.26348 | [] | [] | null | 0.7 | unknown | -39.3421 | null | null | null | null | null | CO_2120780251394054437774291 | 2120780251394054437774291020602592190556482171019588313814309771138232598853268283937122264219280786174491383870053531427337199684957662220366083477984744 | 11487053644758058864181904306029089542602312566976757966789760478144232102982639340075326606375972549497121230737353710358278059371820196379382063355840877 | [
[
6.944678263946177,
-0.0530698395131693,
4e-16
],
[
-4.744326382288482,
5.071759041586451,
4e-16
],
[
0,
0,
5.462034944680879
]
] | [
[
2.836826608375656,
1.7479422582663706,
0
],
[
-3.0561179061000163,
4.331594666478901,
2.731015
],
[
5.256467906100016,
0.6870953335210981,
2.731015
],
[
-0.6364766083756557,
3.2707477417336297,
0
],
[
1.1001750000000001,
2.509345,
2.73101... | [
true,
true,
true
] | CoNbO8Sr4 | CoNbO8Sr4 | A8B4CD | [
"Co",
"Nb",
"O",
"Sr"
] | [
0.07142857142857142,
0.07142857142857142,
0.5714285714285714,
0.2857142857142857
] | [
38,
38,
38,
38,
41,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 4 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_66674"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7935/MD_8328807429260403425607935.json | null | {"crys": "orthorhombic", "density": 5.48, "dimensionality": "intercalated ion", "ehull": 0.0, "formula": "Sr4NbCoO8", "jid": "JVASP-141750", "kpoint_length_unit": 30, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 14, "reference": "mp-1218456", "search": "-Co-Nb-O-Sr", "spg": "65", "spg_number": "65", "spg_symbol"... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001596808110416373478275 | 10015968081104163734782755239805782540145397715037365370893863015097191847824006613204883083635532862702553768834010303868759454912398314146300789649174544 | 2025-04-16T20:59:49 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -2.61388 | [] | [] | null | 0 | unknown | -0.2388 | null | null | null | null | null | CO_6229719538336558188402104 | 6229719538336558188402104752198265296759337573219764402783046374025392098443796910900008266739956407133558070388057833112599959601978492064983438779459935 | 8512028836484317032427062614156671854013163400761299918672345091506391146053736508441422449442031826191241400331211272397331732293587060470672696436016843 | [
[
-1.8212378025289946,
1.8212378025289946,
4.316055699974056
],
[
1.8212378025289946,
-1.8212378025289946,
4.316055699974056
],
[
1.8212378025289946,
1.8212378025289946,
-4.316055699974056
]
] | [
[
1.82124,
0,
2.15803
],
[
-1.1102230246251565e-16,
1.82124,
2.15803
],
[
0,
0,
0
],
[
0,
0,
4.31606
]
] | [
true,
true,
true
] | BeGa2Ta | BeGa2Ta | A2BC | [
"Be",
"Ga",
"Ta"
] | [
0.25,
0.5,
0.25
] | [
73,
4,
31,
31
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_12918",
"jdft_3d-8-18-2021_12918",
"jdft_3d-12-12-2022_12919"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7728/MD_2836890428412040967607728.json | null | {"bulk_modulus_kv": 139.61, "crys": "tetragonal", "density": 9.552, "dimensionality": "intercalated ion", "ehull": 0.1151, "elastic_tensor": [[224.3, 126.2, 68.5, 0.0, -0.0, -0.0], [126.2, 224.3, 68.5, 0.0, 0.0, 0.0], [68.5, 68.5, 281.5, 0.0, -0.0, -0.0], [0.0, 0.0, 0.0, 140.8, 0.0, 0.0], [-0.0, 0.0, -0.0, 0.0, 103.5, ... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001653068719864582893717 | 10016530687198645828937170548501705086107919117765411893997502068634626637174222005191238786736916136067338483741603933943893475299204378795662431564969502 | 2025-04-16T21:43:25 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -1.34469 | [] | [] | null | 0 | unknown | -0.24396 | null | null | null | null | null | CO_1906231305921993002961873 | 19062313059219930029618737715399241023159591142771313823019530541216081829316282162653531560433002532271663285175565768730355900936544664526082110333751 | 12562133958457943131194650398420523952232473070913364103078519756858955653919510996750665877025026736917880594225843203511345213122371703351650575624947019 | [
[
2.897616795732231,
0,
0
],
[
0,
2.897616795732231,
0
],
[
0,
0,
9.024595985609444
]
] | [
[
1.44881,
0,
3.53443446359666
],
[
0,
1.44881,
5.490165536403337
],
[
1.44881,
0,
7.798443046073752
],
[
0,
1.44881,
1.2261569539262467
]
] | [
true,
true,
true
] | Cd2Ti2 | CdTi | AB | [
"Cd",
"Ti"
] | [
0.5,
0.5
] | [
22,
22,
48,
48
] | 4 | 2 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_728",
"jdft_3d-8-18-2021_728",
"jdft_3d-12-12-2022_728"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2541/MD_8168268260233767529552541.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "bulk_modulus_kv": 85.18, "crys": "tetragonal", "density": 7.025, "dimensionality": "3D-bulk", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "efg": [["Ti", "c", "1.803", "-0.0", "0.0", "-0.0", "1.803", "-0.0", "0.0", "-0.0", "-3.607"], ["Cd", "c", "1... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001603081873744129204214 | 10016030818737441292042149035596625024416358439367616903752879679624712882947342366253083753616536802890623021033835950785619691548396423939715692306489924 | 2025-04-16T18:11:11 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -1.92658 | [] | [] | null | 0 | unknown | -9.58836 | null | null | null | null | null | CO_1075594342955958618777533 | 10755943429559586187775333672913949451199327964882666754239834677968769458721194005799834859637686452822684107204189761850382891674853232378060380107660063 | 12890823748739188112348801473406051571947733431728212744988964492761564719238275221814493432278671393391213099057414145693096155351384007596691539277083995 | [
[
3.117310727703014,
0,
0
],
[
0,
4.5921253910112725,
1e-16
],
[
0,
0,
4.5981540475876885
]
] | [
[
0,
0,
0
],
[
1.558655,
2.296065,
2.299075
],
[
0,
1.3822879961462515,
1.3878718828022554
],
[
1.558655,
0.9137770038537479,
3.686946882802255
],
[
0,
3.2098420038537476,
3.2102781171977455
],
[
1.558655,
3.6783529961462524,
... | [
true,
true,
true
] | F4Ni2 | F2Ni | A2B | [
"F",
"Ni"
] | [
0.6666666666666666,
0.3333333333333333
] | [
28,
28,
9,
9,
9,
9
] | 6 | 2 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_22320",
"jdft_3d-8-18-2021_22320",
"jdft_3d-12-12-2022_22322"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0107/MD_1825522526592552883660107.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "bulk_modulus_kv": 128.76, "crys": "tetragonal", "density": 4.878, "dimensionality": "3D-bulk", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "efg": [["Ni", "a", "24.13", "0.0", "0.0", "0.0", "-12.074", "-22.323", "0.0", "-22.323", "-12.055"], ["F", ... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001638818270894802808077 | 10016388182708948028080775008111045918828878197433370389942860060018601757316180836896004929738648477502083196441545260454096322369958020620967245965714490 | 2025-04-16T20:59:49 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -3.5628 | [] | [] | null | 0 | unknown | -34.79688 | null | null | null | null | null | CO_1781477243150712826412093 | 1781477243150712826412093663290444777278653379403070867638080193205738076070918299931293632726453809169650360977811753344784038253122656280760411910328184 | 5811052014789023060078375798653045779256464256953299614828417811017005757230082833133470561788512067704471377654450723441601946935534870062730779352954759 | [
[
-4.154144495042609,
0,
4.154144495042609
],
[
4.154144495042609,
0,
4.154144495042609
],
[
0,
4.154144495042609,
-4.154144495042609
]
] | [
[
-1.0498156429752705,
1.049819797115289,
3.1043202028847103
],
[
-1.0498156429752705,
3.10432020288471,
1.0498197971152892
],
[
1.0498197971152883,
3.10432020288471,
-1.0498156429752692
],
[
1.0498197971152887,
1.049819797115289,
5.20395564297527
],
[... | [
true,
true,
true
] | F7Li4Mn | F7Li4Mn | A7B4C | [
"F",
"Li",
"Mn"
] | [
0.5833333333333334,
0.3333333333333333,
0.08333333333333333
] | [
3,
3,
3,
3,
25,
9,
9,
9,
9,
9,
9,
9
] | 12 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_638",
"jdft_3d-8-18-2021_638",
"jdft_3d-12-12-2022_638"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6146/MD_2478600757782717946316146.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "bulk_modulus_kv": 58.6, "crys": "cubic", "density": 2.498, "dfpt_piezo_max_dielectric_electronic": 1957.34927472, "dfpt_piezo_max_dielectric_ionic": 53.41435592, "dfpt_piezo_max_dij": 33.44108527131783, "dfpt_piezo_max_eij": 0.86278, "dimensionality": "intercalated ion", "e... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001668871367892814917314 | 10016688713678928149173149492302612452348426108016059978608736798597906637812943124753574015187475335124339957455836975439676789104784269821158275760001568 | 2025-04-16T17:10:53 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -4.83441 | [] | [] | null | 0 | unknown | -3.49775 | null | null | null | null | null | CO_1104265980955085017690274 | 11042659809550850176902742886915496797408026946118634558242968457164401734944754007657283476334963570067321615475837186602305287959827874922457970685239525 | 6360915045657179768468932036226065610961283875933861779365434276871361661553360522373807677356473325312603670807245729649869699965245237884928027963699799 | [
[
-2.063387005182886,
2.063387005182886,
4.072371809909163
],
[
2.063387005182886,
-2.063387005182886,
4.072371809909163
],
[
2.063387005182886,
2.063387005182886,
-4.072371809909163
]
] | [
[
0,
0,
0
],
[
-6.653699710677083e-17,
6.653699710677083e-17,
5.22856034118959
],
[
5.246158960057308e-17,
-5.246158960057308e-17,
2.916179658810409
],
[
0,
2.06339,
2.036185
],
[
2.06339,
0,
2.036185
]
] | [
true,
true,
true
] | Be2Ir2Sc | Be2Ir2Sc | A2B2C | [
"Be",
"Ir",
"Sc"
] | [
0.4,
0.4,
0.2
] | [
21,
4,
4,
77,
77
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_7013",
"jdft_3d-8-18-2021_7013",
"jdft_3d-12-12-2022_7014"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7791/MD_5634599560543607972577791.json | null | {"bulk_modulus_kv": 50.01, "crys": "tetragonal", "density": 10.712, "dimensionality": "intercalated ion", "ehull": 0.0192, "elastic_tensor": [[78.29803782161659, 33.38013128325389, 44.731793663218724, 37.11137135374331, 1.6030844427943975, 67.87483366859936], [56.36658673713231, 43.72797692111111, 65.67851699414533, 32... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001815429670879124006194 | 10018154296708791240061948156209796829805316934710577371616378295592519057385043599735726970567541468055830554116160764929797701240373723527044591986688587 | 2025-04-16T16:09:51 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -4.99296 | [] | [] | null | 0 | unknown | -22.25708 | null | null | null | null | null | CO_1898201896061639708145549 | 1898201896061639708145549416195914035328970077709143726369289193306926032552733442900937891348549250092815170269552398684428436497727833552201863742762902 | 7040494911737878167095208886646156133787376942084439115394257456682665093576517461031241448193021918034602176616309868531302264318253639778615342557616062 | [
[
8.145011096180014,
0,
0
],
[
0,
8.145011096180014,
0
],
[
0,
0,
8.145011096180014
]
] | [
[
4.072505,
4.072505,
4.072505
],
[
0,
0,
0
],
[
5.24353067776445,
4.072505,
6.982220177262459
],
[
4.072505,
6.982220177262459,
5.24353067776445
],
[
0,
5.2352987901316395,
1.1710665820588424
],
[
0,
2.9097112098683597,
6.9... | [
true,
true,
true
] | P24Pr2Ru8 | P12PrRu4 | A12B4C | [
"P",
"Pr",
"Ru"
] | [
0.7058823529411765,
0.058823529411764705,
0.23529411764705882
] | [
59,
59,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
44,
44,
44,
44,
44,
44,
44,
44
] | 34 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_47159",
"jdft_3d-8-18-2021_47159",
"jdft_3d-12-12-2022_47167"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6045/MD_1732475869320302411086045.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "bulk_modulus_kv": 44.32, "crys": "cubic", "density": 5.635, "dimensionality": "3D-bulk", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "ehull": 0.0037, "elastic_tensor": [[71.83286168387973, 52.94245759102367, 29.827093964152965, 19.434519671196007,... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001863534936102265062227 | 10018635349361022650622270379170488856657891333801818536762995818379639026074842899579287659666631121192128716233148631630783689559118767444912454936405987 | 2025-04-16T18:11:21 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -5.84697 | [] | [] | null | 0 | unknown | -52.5518 | null | null | null | null | null | CO_1338435691195709719378813 | 13384356911957097193788135767728493581828171827365387198376468376531188514416572993375331278906755805626430778411113309162076244956447828362879302574272874 | 10404688429318681302773157709329953519736011116918280788310997798782515590901444910906329548248265498085565177241352405798973098946695066741976070821658981 | [
[
5.152636212029515,
0,
0
],
[
0,
5.539015394816414,
0
],
[
0,
0,
7.396161370468576
]
] | [
[
5.044514691168419,
0.40353602162420005,
1.84904
],
[
2.684445308831581,
3.1730460216242,
1.84904
],
[
0.10812530883158035,
5.1354839783758,
5.54712
],
[
2.46819469116842,
2.3659739783758,
5.54712
],
[
2.57632,
0,
0
],
[
0,
2.7... | [
true,
true,
true
] | Fe4O12Tb4 | FeO3Tb | A3BC | [
"Fe",
"O",
"Tb"
] | [
0.2,
0.6,
0.2
] | [
65,
65,
65,
65,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_14767",
"jdft_3d-8-18-2021_14767",
"jdft_3d-12-12-2022_14768"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7924/MD_3778522947428553644737924.json | null | {"crys": "orthorhombic", "density": 8.268, "dimensionality": "3D-bulk", "ehull": 0.0, "epsx": 62.9074, "epsy": 76.3367, "epsz": 81.0338, "formula": "TbFeO3", "icsd": "22311,84412,27279", "jid": "JVASP-99017", "kpoint_length_unit": 35, "magmom_oszicar": 4.364, "magmom_outcar": -4.282000000000001, "nat": 20, "reference":... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001877514032451245850277 | 10018775140324512458502778165969607657706010679899578675695901060070694539633910306562185471418291679706466473498266354873561054622876122997221247977624584 | 2025-04-16T15:44:14 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -4.20161 | [] | [] | null | 0.261 | unknown | -7.056 | null | null | null | null | null | CO_1017605312506949436456714 | 10176053125069494364567141359384816975605089344104254468591409178577230516271219465636866078641074729605830133363800160911547871224468963638260663771890658 | 1561584455750626993313506999346740305037956047594104136211073857141058762264054208263322144400754841745444940350443775008015888834152529060936769890876939 | [
[
0,
4.9475828028199,
0.0159180164798369
],
[
9.45884144631692,
0,
0
],
[
0,
-1.1494415654345258,
-5.249343794314242
]
] | [
[
2.36471,
4.164353438675981,
-3.4022254809390047
],
[
7.09413,
-0.36621343867598144,
-1.8311945190609946
],
[
2.36471,
3.4664695973784507,
-0.5403705241711065
],
[
7.09413,
0.33167040262155073,
-4.693049475828892
],
[
3.855770220132502,
1.8404... | [
true,
true,
true
] | Dy2P10 | DyP5 | A5B | [
"Dy",
"P"
] | [
0.16666666666666666,
0.8333333333333334
] | [
66,
66,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 12 | 2 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_25074",
"jdft_3d-8-18-2021_25074",
"jdft_3d-12-12-2022_25076"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4280/MD_1152811094326649431044280.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "bulk_modulus_kv": 71.2, "crys": "monoclinic", "density": 4.294, "dimensionality": "intercalated ion", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "ehull": 0.0, "elastic_tensor": [[169.6, 38.3, 34.9, 0.0, -0.3, -0.0], [38.3, 111.8, 35.2, 0.0, 18.0,... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001819621846775129798000 | 1001819621846775129798000652856247844055269135626413658482414065898448960387691037963357154629201576247853252678553260594476026392928616395984526762362837 | 2025-04-16T16:46:28 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -2.77026 | [] | [] | null | 0 | unknown | -12.02508 | null | null | null | null | null | CO_9765288928598778990715007 | 9765288928598778990715007003302929383112347594935750659678384962849198582132639223825381542674481183283651439398075864502711518255811483306015732170826323 | 8344854014214803836928227308891198437879063375773558527099791680663158851036527443094106568230736991512733967924109895399431362390041396846369155898292989 | [
[
7.012411192890477,
0,
0
],
[
0,
7.012411192890477,
0
],
[
0,
0,
3.5269576817030877
]
] | [
[
0,
0,
0
],
[
3.506205,
3.506205,
1.76348
],
[
1.9574611131470738,
1.9574611131470738,
0
],
[
5.054948886852925,
5.054948886852925,
0
],
[
1.5487438868529253,
5.463666113147075,
1.76348
],
[
5.463666113147075,
1.548743886852925... | [
true,
true,
true
] | Cl4Sm2 | Cl2Sm | A2B | [
"Cl",
"Sm"
] | [
0.6666666666666666,
0.3333333333333333
] | [
62,
62,
17,
17,
17,
17
] | 6 | 2 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_35041",
"jdft_3d-8-18-2021_35041",
"jdft_3d-12-12-2022_35046"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4546/MD_1001119930164357973774546.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "crys": "tetragonal", "density": 4.237, "dimensionality": "3D-bulk", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "efg": [["Sm", "a", "-22.345", "35.255", "-0.0", "35.255", "-22.345", "-0.0", "-0.0", "-0.0", "44.689"], ["Cl", "f", "7.362", "41.351",... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001858343930949723238836 | 10018583439309497232388362757605976345027506109410963250047687510469471122264661864582851324855987884597150558866304103288519694411237507924240949920330673 | 2025-04-17T17:45:49 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | 0.22378 | [] | [] | null | 0 | unknown | -3.83574 | null | null | null | null | null | CO_4162828668585496360922517 | 4162828668585496360922517971170409439807592316706543407410766871789679575825725936908665452419038306234916907785280386994207895601743633755124435374279036 | 8776595926282004016440653738642193761687316339587490268302016465258432885913053101166997809494432388835590508362792659907527495728147783990616931629192652 | [
[
2.3147512034864905,
-4.00926608966061,
0
],
[
2.3147512034864905,
4.00926608966061,
0
],
[
0,
0,
7.399537621542441
]
] | [
[
0,
0,
1.859778068182117
],
[
0,
0,
5.559548068182117
],
[
2.31475,
-1.3364260061799742,
4.199658466099568
],
[
2.31475,
1.3364260061799742,
0.49988846609956894
],
[
2.31475,
-1.3364260061799742,
7.18352020371834
],
[
2.31475,
... | [
true,
true,
true
] | Sn2Yb2Zn2 | SnYbZn | ABC | [
"Sn",
"Yb",
"Zn"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
70,
70,
30,
30,
50,
50
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_45915",
"jdft_3d-8-18-2021_45915",
"jdft_3d-12-12-2022_45922"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1130/MD_7573910423334050084011130.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "crys": "hexagonal", "density": 8.636, "dimensionality": "3D-bulk", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "ehull": 0.0, "epsx": 29.2606, "epsy": 29.2606, "epsz": 29.5492, "formula": "YbZnSn", "icsd": "106444", "jid": "JVASP-16667", "kpoint_le... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001822508839713086061199 | 10018225088397130860611993964561169701990814465717569381392383605345082104974021772520000442233527511087234232899227302588578844742011864801488625659158221 | 2025-04-16T18:55:31 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -3.38417 | [] | [] | null | 0 | unknown | -10.38228 | null | null | null | null | null | CO_8012950646815712813377429 | 8012950646815712813377429565022252786938142760073792742215642401732015943291289851253930422874570461159966096474866188324190537496905638238560089082111537 | 6701268165064209909577347342010528078971370776092143111821756575278387851676993868419922054114279424244648525991196987563815160666265721361281165757226552 | [
[
3.551099730818103,
0,
0
],
[
0,
3.551099730818103,
0
],
[
0,
0,
6.8550519487100425
]
] | [
[
1.7755499801209036,
1.7755499801209036,
3.6423686154684267
],
[
0,
0,
0.07631027544934837
],
[
0,
0,
2.3767611300754172
],
[
1.7755499801209036,
1.7755499801209036,
0.8281608422626393
]
] | [
true,
true,
true
] | BaF2Y | BaF2Y | A2BC | [
"Ba",
"F",
"Y"
] | [
0.25,
0.5,
0.25
] | [
56,
39,
9,
9
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_50888",
"jdft_3d-8-18-2021_50888",
"jdft_3d-12-12-2022_50896"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5019/MD_8393886500013664019475019.json | null | {"bulk_modulus_kv": 51.09, "crys": "tetragonal", "density": 5.076, "dimensionality": "intercalated ion", "ehull": 0.4494, "elastic_tensor": [[72.1, 30.4, 37.0, 0.0, -0.0, 0.0], [30.4, 72.1, 37.0, 0.0, -0.0, 0.0], [37.0, 37.0, 106.8, 0.0, -0.0, 0.0], [0.0, 0.0, 0.0, 4.0, 0.0, 0.0], [-0.0, -0.0, -0.0, 0.0, 23.8, 0.0], [0... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001877151036356095052391 | 10018771510363560950523919093860071994664238735998380598989274132818223101743096433429032903468361376048626552295041330657170333836445087511748941510514125 | 2025-04-16T21:43:16 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -1.12556 | [] | [] | null | 0 | unknown | -2.7044 | null | null | null | null | null | CO_8999759059963517258346584 | 8999759059963517258346584994305535872293764337085018074612224961206519010847789683788807415349933107393563932193793848473639513178814406100339473568586296 | 7481823783520280628111268998240836932984362941699760418048240148121427448487556779593691132028743064998224264603330255362349475083727573060406762310970960 | [
[
4.537736659486218,
-1.15212877e-8,
0
],
[
-2.268866849679653,
3.929795879181798,
0
],
[
-1e-16,
1e-16,
14.521289750866254
]
] | [
[
2.2688722688699783,
1.3099320234000127,
14.496101481846432
],
[
2.2688722688699783,
1.3099320234000127,
7.298750421062001
],
[
0,
0,
2.6765619747508156
],
[
-0.000002268869978054132,
2.6198679765999877,
11.78632509932473
],
[
-0.00000226886997805... | [
true,
true,
true
] | Mg5MnSb4 | Mg5MnSb4 | A5B4C | [
"Mg",
"Mn",
"Sb"
] | [
0.5,
0.1,
0.4
] | [
12,
12,
12,
12,
12,
25,
51,
51,
51,
51
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_15786",
"jdft_3d-8-18-2021_15786",
"jdft_3d-12-12-2022_15787"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2954/MD_7268551435087412439232954.json | null | {"crys": "trigonal", "density": 4.255, "dimensionality": "intercalated ion", "ehull": 0.0887, "epsx": 60.7613, "epsy": 60.7614, "epsz": 45.9866, "formula": "Mg5MnSb4", "jid": "JVASP-99963", "kpoint_length_unit": 45, "magmom_oszicar": 4.739, "magmom_outcar": 4.139, "nat": 10, "reference": "mp-1222105", "search": "-Mg-Mn... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001874202634955993050150 | 10018742026349559930501502260405765441506566510025210370619458163407597795836163383629164991319909845893668005552014289309415013193253461626717801293902086 | 2025-04-16T18:13:31 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -4.94041 | [] | [] | null | 0.697 | unknown | -18.36704 | null | null | null | null | null | CO_1166290460405833288254384 | 11662904604058332882543844584864078276319514143377343442589313577571219683645796855187492422723535724228101767098886815016088962675616189754140026095338111 | 2385818381614117000114676336421098615402073782923540018657744040174749688231812338418053511047274856221455394533264922229042091473026758696574780349292734 | [
[
0,
5.0269493971257955,
0.0081509804283388
],
[
2.961545782792912,
0,
0
],
[
0,
-1.6357499448258328,
-4.8303560877442635
]
] | [
[
0,
0,
0
],
[
1.480775,
2.513475,
0.004075
],
[
0,
1.6956000000000002,
-2.411105
],
[
1.480775,
-0.817875,
-2.41518
],
[
0,
3.3063232356334944,
-1.289003336806528
],
[
1.480775,
0.9343197666101974,
-1.2870337496752717
],
... | [
true,
true,
true
] | Li2NiO4Ti | Li2NiO4Ti | A4B2CD | [
"Li",
"Ni",
"O",
"Ti"
] | [
0.25,
0.125,
0.5,
0.125
] | [
3,
3,
22,
28,
8,
8,
8,
8
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_36900",
"jdft_3d-8-18-2021_36900",
"jdft_3d-12-12-2022_36907"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5194/MD_3718963390249190992235194.json | null | {"bulk_modulus_kv": 128.76, "crys": "monoclinic", "density": 4.261, "dfpt_piezo_max_dielectric": 50.35266829, "dfpt_piezo_max_dielectric_electronic": 7.74099678, "dfpt_piezo_max_dielectric_ionic": 43.50358874, "dfpt_piezo_max_dij": 0.0, "dfpt_piezo_max_eij": 0.0, "dimensionality": "intercalated ion", "effective_masses_... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001810024196351426853320 | 10018100241963514268533207016358501113098706861081328874627777836136172230424758640379831039700028455488196976171344781650380641890265136590844622014613548 | 2025-04-17T18:06:06 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -4.02489 | [] | [] | null | 0.731 | unknown | -23.24178 | null | null | null | null | null | CO_9984094417165908187801807 | 9984094417165908187801807161517649180165225516888394688073073571117852537801703214098829051708384711037355658302253791138221364754883138408073885591192978 | 9468581832121643510585945922816380855043498380852169252617992905190324405660424033703523896652477007072369788538745693452242302501886294991633180258501893 | [
[
4.965878116521905,
0.0324407173153003,
1.8108959346267552
],
[
1.1254380560881354,
4.83679102661106,
1.810856596039151
],
[
-0.0207951146580934,
-0.0165519843233708,
7.282733624136064
]
] | [
[
3.015750130784916,
2.41074481071662,
5.454484934057232
],
[
5.5076981169227786,
2.4354192160390458,
2.7166139803214557
],
[
3.5887368302228735,
4.8360170484788645,
2.716593986148409
],
[
1.8430342654425642,
1.473286092266337,
2.8351992129541026
],
[
... | [
true,
true,
true
] | H3NaNi2O10S2 | H3NaNi2O10S2 | A10B3C2D2E | [
"H",
"Na",
"Ni",
"O",
"S"
] | [
0.16666666666666666,
0.05555555555555555,
0.1111111111111111,
0.5555555555555556,
0.1111111111111111
] | [
11,
28,
28,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 5 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_64556"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3592/MD_9125005075638254000063592.json | null | {"crys": "monoclinic", "density": 3.488, "dimensionality": "intercalated ion", "ehull": 0.0, "formula": "NaNi2H3S2O10", "jid": "JVASP-143822", "kpoint_length_unit": 25, "magmom_oszicar": 3.999, "magmom_outcar": 3.872, "nat": 18, "reference": "mp-1221038", "search": "-H-Na-Ni-O-S", "spg": "8", "spg_number": "8", "spg_sy... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001701613574185911146739 | 10017016135741859111467396636596585965693092029885398870494269685852497337891452679700297168944514277130493958388622417605788817459180883182721117747978096 | 2025-04-17T18:37:27 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -4.02683 | [] | [] | null | 0 | unknown | -3.40932 | null | null | null | null | null | CO_6035938235780052976801993 | 6035938235780052976801993343687528200231057951671804450431384906306107247498590900901685694115467855783236114116305642943533374983226353459963828379238767 | 9984490494996047486887253092409456870098805071300515748275467480066568611064608592072454407661374334355575993304527322108992551108768477943444523753051564 | [
[
3.5008380102849177,
0,
0
],
[
0,
3.5008380102849177,
0
],
[
0,
0,
4.296122590846332
]
] | [
[
1.7504222525218218,
1.7504222525218218,
2.1301889104232266
],
[
0,
0,
3.910267707753534
],
[
0,
0,
2.613147106850453
],
[
1.7504222525218218,
1.7504222525218218,
4.2777169156683525
]
] | [
true,
true,
true
] | CaNO2 | CaNO2 | A2BC | [
"Ca",
"N",
"O"
] | [
0.25,
0.25,
0.5
] | [
20,
7,
8,
8
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_54635",
"jdft_3d-8-18-2021_54635",
"jdft_3d-12-12-2022_54641"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9648/MD_1037830162790817031109648.json | null | {"bulk_modulus_kv": 69.02, "crys": "tetragonal", "density": 2.715, "dimensionality": "intercalated ion", "ehull": 0.9596, "elastic_tensor": [[70.8, 15.4, 24.0, 0.0, 0.0, -0.0], [15.4, 70.8, 24.0, 0.0, 0.0, -0.0], [24.0, 24.0, 352.8, 0.0, -0.0, -0.0], [0.0, 0.0, 0.0, 6.9, 0.0, 0.0], [0.0, 0.0, -0.0, 0.0, -23.8, 0.0], [-... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001722750842422888741140 | 10017227508424228887411405402677287554613365640857632258575989309317257881333550950670745383061042999023123486056447640162466699122678412369219431794327362 | 2025-04-16T19:57:22 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | 0.79915 | [] | [] | null | 0 | unknown | -0.05936 | null | null | null | null | null | CO_1149416074577021732696756 | 11494160745770217326967569896135312171571559219910069746396877155874276567960482521419185960153283320840059438215035964482229064015971916017558591103171196 | 2050344055256844699796116529768072346730138820696834329086959987273826800661274891506205872254891879238823047158610266993744711493607414006329630319870330 | [
[
6.708491469326003,
0.1474252025862819,
0
],
[
-3.2265715712202967,
5.588585667422501,
0
],
[
0,
0,
5.194372197747285
]
] | [
[
-1.4905618947364756,
4.728009537400315,
1.2985925
],
[
-0.05575134585966667,
1.8306720190462094,
1.2985925
],
[
3.3172591818100208,
1.9110163750959341,
1.2985925
],
[
1.7003325918378602,
4.711618801651761,
1.2985925
],
[
1.774092658424147,
0.... | [
true,
true,
true
] | CaLiMg6 | CaLiMg6 | A6BC | [
"Ca",
"Li",
"Mg"
] | [
0.125,
0.125,
0.75
] | [
3,
20,
12,
12,
12,
12,
12,
12
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_13154",
"jdft_3d-8-18-2021_13154",
"jdft_3d-12-12-2022_13155"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3631/MD_1328639501019800385723631.json | null | {"crys": "orthorhombic", "density": 1.624, "dimensionality": "intercalated ion", "ehull": 0.0768, "formula": "LiCaMg6", "jid": "JVASP-94731", "kpoint_length_unit": 75, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 8, "reference": "mp-1023253", "search": "-Ca-Li-Mg", "spg": "38", "spg_number": "38", "spg_symbol": ... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001726778575517123580407 | 10017267785755171235804076695516855429586932361401517363578643112356675049631655023585173651953108292602041829724747302123127412347822003714433140156706552 | 2025-04-16T16:52:26 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -4.63144 | [] | [] | null | 0 | unknown | -8.22096 | null | null | null | null | null | CO_9660759136383509115378013 | 9660759136383509115378013130338425771746151307632196473927426182450786599684277830765475227857235013979517753345149718712867561270731672847777828740061512 | 2875257699224546540642595525718132188137005486199574907657822953634495286963247147382289104904588522121767061434330266760756654646492624567362701071601840 | [
[
8.617042680728257,
5.921604e-9,
0
],
[
-4.308522330107023,
7.462578267721676,
0
],
[
0,
0,
5.81805685439378
]
] | [
[
3.1594571156294404,
5.472343515155803,
4.363545
],
[
4.308524308519958,
2.4875241791400238,
2.90903
],
[
-0.0000043085199585591266,
4.975055820859976,
0
],
[
4.308524308519958,
2.4875241791400238,
0
],
[
-3.159457115621243,
5.47234351515107,
... | [
true,
true,
true
] | Ga2Hf10Sn6 | GaHf5Sn3 | A5B3C | [
"Ga",
"Hf",
"Sn"
] | [
0.1111111111111111,
0.5555555555555556,
0.3333333333333333
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
31,
31,
50,
50,
50,
50,
50,
50
] | 18 | 3 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_65638"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5678/MD_3964506854344050829795678.json | null | {"crys": "hexagonal", "density": 11.702, "dimensionality": "3D-bulk", "ehull": 0.0, "formula": "Hf5GaSn3", "jid": "JVASP-133258", "kpoint_length_unit": 80, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 18, "reference": "mp-1189978", "search": "-Ga-Hf-Sn", "spg": "193", "spg_number": "193", "spg_symbol": "P6_3/mcm... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001711809601709876609466 | 10017118096017098766094664285241482377628317276357025884886405403023230804921703227654994071646082794773077863507040462903366216043014777309296386109535343 | 2025-04-16T16:03:20 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -5.07653 | [] | [] | null | 0 | unknown | 5.20368 | null | null | null | null | null | CO_1291027517842575749902478 | 12910275178425757499024785446798006533133943821303001048326867217129494884040194987327784720668081145194374476101452998122692541740736826161617268280339524 | 3123913874878759173561111871444004236940223115274012694928295539023882829853317922295017746012264177066687100370296122963505606551181860323756291850836830 | [
[
4.494396308880454,
0.2907179877126007,
2.9416579242696095
],
[
1.721342325273741,
4.4291954447070045,
3.10139332069556
],
[
0.1188575296362984,
0.2907179643511708,
5.370178778766187
]
] | [
[
0.13725092011536136,
0.4400664064169619,
3.4937154934407157
],
[
2.8922539322849232,
0.4400664037554363,
1.9646288140175372
],
[
3.381475080541807,
4.758243470258694,
9.417078128325116
],
[
4.998481961775548,
1.9281292834750023,
9.005906278431288
],
... | [
true,
true,
true
] | AuB11 | AuB11 | A11B | [
"Au",
"B"
] | [
0.08333333333333333,
0.9166666666666666
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
79
] | 12 | 2 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_60275"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9339/MD_7382472526878233221529339.json | null | {"crys": "monoclinic", "density": 5.235, "dimensionality": "3D-bulk", "ehull": 0.4336, "formula": "B11Au", "jid": "JVASP-131460", "kpoint_length_unit": 65, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 12, "reference": "JVASP-828", "search": "-Au-B", "spg": "8", "spg_number": "8", "spg_symbol": "Cm", "typ": "bulk... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001910183278428350564070 | 10019101832784283505640707352650727367292313523956679398766432142851660766708969961892499431842869868528882885861710081897542489703269163296182694222295685 | 2025-04-16T16:55:31 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -2.48863 | [] | [] | null | 0 | unknown | -16.92376 | null | null | null | null | null | CO_1321214347477398026091874 | 13212143474773980260918743010809012611890971177746168616736233319283209923453371197210289683603951900015597919558790968486161130720990343853647922713956859 | 3155940690853772422461636582898827991634817979849240321080989310613530813050339351920048936693506743009453323892113316093278693064396333792706885534583412 | [
[
5.010724708475986,
0.0168189159743976,
0
],
[
1.6188536822496786,
4.742041168147997,
0
],
[
0,
0,
3.0758828927482944
]
] | [
[
0.809425,
2.37102,
1.53794
],
[
2.50536,
0.00841,
1.53794
],
[
0,
0,
0
],
[
1.5900472975098376,
1.1413730426159332,
0
],
[
2.412704587800539,
3.6361197921542847,
1.53794
],
[
4.216865412199461,
1.1227402078457154,
1.53794
... | [
true,
true,
true
] | CuF4Li2 | CuF4Li2 | A4B2C | [
"Cu",
"F",
"Li"
] | [
0.14285714285714285,
0.5714285714285714,
0.2857142857142857
] | [
3,
3,
29,
9,
9,
9,
9
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_23132",
"jdft_3d-8-18-2021_23132",
"jdft_3d-12-12-2022_23134"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8141/MD_4997872700494102239668141.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "bulk_modulus_kv": 47.87, "crys": "orthorhombic", "density": 3.49, "dimensionality": "intercalated ion", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "efg": [["Li", "f", "-0.778", "-0.24", "0.0", "-0.24", "0.779", "-0.0", "0.0", "-0.0", "-0.001"], [... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001965643208961657078176 | 10019656432089616570781764766759792047510562151658842104696968298964974286853681915405824757844915566032753573056896132661292220595704634375690755984807257 | 2025-04-16T17:55:48 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -0.52551 | [] | [] | null | 0 | unknown | 1.97133 | null | null | null | null | null | CO_7698650927457625156731989 | 7698650927457625156731989232970828473394360992179175406073030206243462993684744385637635537774630679970681269859554307941694976628665989473722085334972813 | 798828157116238514699865576021812900407050966981645792539826653857808167809514604847674600496269471181142135234625076621669575151260232971477633149336313 | [
[
5.164509893361484,
8.9947e-12,
0
],
[
-2.5822549466154983,
4.4725967656294685,
0
],
[
0,
0,
3.3306007106061415
]
] | [
[
0,
0,
0
],
[
2.582258767634156,
1.490868330641399,
0
],
[
0.000003333337053865885,
2.9817366612827976,
0
]
] | [
true,
true,
true
] | BeBrTe | BeBrTe | ABC | [
"Be",
"Br",
"Te"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
4,
52,
35
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_54661",
"jdft_3d-8-18-2021_54661",
"jdft_3d-12-12-2022_54666"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7010/MD_1036374657195242507827010.json | null | {"crys": "hexagonal", "density": 4.673, "dimensionality": "intercalated ion", "ehull": 1.3326, "formula": "BeTeBr", "jid": "JVASP-119972", "kpoint_length_unit": 95, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 3, "reference": "JQE-188948", "search": "-Be-Br-Te", "spg": "187", "spg_number": "187", "spg_symbol": "... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001911599230837123790110 | 10019115992308371237901106299378668466382300777128473746707132433331526989175024601418876373509439233920790201343533162687704872285545234639580356563808394 | 2025-04-16T19:03:49 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -1.4518 | [] | [] | null | 0 | unknown | -3.81624 | null | null | null | null | null | CO_8024480205371772044002936 | 8024480205371772044002936851682978820911099295975884785797628539122799465596343073665220530392151668961734755902610813994580926708093989832500718918515057 | 9238298784707429719177955243605494371780411236048051533609485087543990513290011543802713418893318967719173907720794371450610434364919126529804798355935303 | [
[
2.4070126220720276,
-4.16906855528913,
0
],
[
2.4070126220720276,
4.16906855528913,
0
],
[
0,
0,
7.726268334228398
]
] | [
[
0,
0,
5.805658133494622
],
[
0,
0,
1.942523133494624
],
[
2.40701,
-1.3896927793799732,
4.261470232141876
],
[
2.40701,
1.3896927793799732,
0.3983352321418741
],
[
2.40701,
1.3896927793799732,
3.647000884363491
],
[
2.40701,
-... | [
true,
true,
true
] | Ag2Pr2Sn2 | AgPrSn | ABC | [
"Ag",
"Pr",
"Sn"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
59,
59,
47,
47,
50,
50
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_18416",
"jdft_3d-8-18-2021_18416",
"jdft_3d-12-12-2022_18417"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7606/MD_3162254484188240309457606.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "bulk_modulus_kv": 71.0, "crys": "hexagonal", "density": 7.871, "dimensionality": "3D-bulk", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "efg": [["Pr", "a", "12.035", "-0.0", "0.0", "-0.0", "12.034", "0.0", "0.0", "0.0", "-24.07"], ["Ag", "b", "-26... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001945398336903336139542 | 10019453983369033361395425852113725108165689877682425758322963243195025190058491762396981865057574404677717506131079667261083862896506378478550408855863325 | 2025-04-16T19:57:46 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -0.63592 | [] | [] | null | 0 | unknown | 2.08984 | null | null | null | null | null | CO_2735300385844476584976268 | 2735300385844476584976268995980947980464123070087161492793515599691915995478515834384589143466206963719061158687418177773897772925023287890031080757914282 | 9786506539062884587385945196758593022764093326480584054976374848331027741838352082776051310470353780689351566030180326474388108754868379166591202594027920 | [
[
-2.3495220750196575,
2.3495220750196575,
3.7639797016224
],
[
2.3495220750196575,
-2.3495220750196575,
3.7639797016224
],
[
2.3495220750196575,
2.3495220750196575,
-3.7639797016224
]
] | [
[
0,
2.34952,
1.88199
],
[
2.34952,
0,
1.88199
],
[
0,
0,
0
],
[
0,
0,
3.76398
]
] | [
true,
true,
true
] | BeSb2Zn | BeSb2Zn | A2BC | [
"Be",
"Sb",
"Zn"
] | [
0.25,
0.5,
0.25
] | [
4,
30,
51,
51
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_11457",
"jdft_3d-8-18-2021_11457",
"jdft_3d-12-12-2022_11458"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6032/MD_6371693424309889448736032.json | null | {"crys": "tetragonal", "density": 6.352, "dimensionality": "intercalated ion", "ehull": 0.5434, "epsx": 333.4979, "epsy": 333.4979, "epsz": 124.7024, "formula": "BeZnSb2", "jid": "JVASP-74519", "kpoint_length_unit": 50, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 4, "raw_files": ["FD-ELAST,JVASP-74519.zip,https... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001963637887615095303086 | 10019636378876150953030863823156646295204104063632977873307601220785883816569753495521190475880522976033996362268917702376306978644915908101340495962357976 | 2025-04-16T15:42:26 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -0.94044 | [] | [] | null | 0 | unknown | -2.38195 | null | null | null | null | null | CO_8764250097341779434875878 | 8764250097341779434875878792601509597597967554932291336102855793237419429147505723711262140152422715446681341723240393880069466591599645696256871488327213 | 7894049817767899164736549008506001412377714839984693134253277677238904490602844072008917766723917720822945755950337100805375310505330789723395206845745153 | [
[
-2.065717743338841,
2.065717743338841,
5.465787091458914
],
[
2.065717743338841,
-2.065717743338841,
5.465787091458914
],
[
2.065717743338841,
2.065717743338841,
-5.465787091458914
]
] | [
[
0,
0,
0
],
[
5.090794518035224e-17,
-5.090794518035224e-17,
4.180919295764508
],
[
-6.91489094749435e-17,
6.91489094749435e-17,
6.750660704235489
],
[
0,
2.06572,
2.732895
],
[
2.06572,
0,
2.732895
]
] | [
true,
true,
true
] | Ga2NaPd2 | Ga2NaPd2 | A2B2C | [
"Ga",
"Na",
"Pd"
] | [
0.4,
0.2,
0.4
] | [
11,
31,
31,
46,
46
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_72300"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1777/MD_8891656509528986401971777.json | null | {"bulk_modulus_kv": 54.91, "crys": "tetragonal", "density": 6.68, "dimensionality": "intercalated ion", "ehull": 0.0097, "elastic_tensor": [[-1.9, 77.8, 68.7, 0.0, -0.0, 0.0], [77.8, -9.2, 73.9, 0.0, 0.0, -0.0], [68.7, 73.9, 64.5, 0.0, -0.0, -0.0], [0.0, 0.0, 0.0, 0.9, 0.0, 0.0], [-0.0, 0.0, -0.0, 0.0, -18.0, -0.0], [0... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001947782688978263038778 | 10019477826889782630387781726478837813546393965691217407133506300401403610319212290740820313559139188713134177361289695107597876288347472485068604176573542 | 2025-04-16T17:32:32 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -5.0641 | [] | [] | null | 0 | unknown | -4.3951 | null | null | null | null | null | CO_3248283004339859980113105 | 3248283004339859980113105154705785483129372013064762333947646243957866584316336049503820075696280219505691377983991745127385938764648176300960368761200856 | 10442246588391495753467953825923501254821387091484148849493060203255673856470479636499564165413556411072504230526260915616712122691491984780639749608668232 | [
[
3.435343253949296,
3.846555e-10,
2e-16
],
[
-1.7176712102014446,
2.975094769263669,
2e-16
],
[
0,
0,
10.621544373069803
]
] | [
[
0,
0,
3.7713101901742587
],
[
0,
0,
0
],
[
0,
0,
6.850229809825741
],
[
1.7176699999999876,
0.9916966666666737,
1.8919257745015214
],
[
1.7176699999999876,
0.9916966666666737,
8.729614225498478
]
] | [
true,
true,
true
] | Se2Zr3 | Se2Zr3 | A3B2 | [
"Se",
"Zr"
] | [
0.4,
0.6
] | [
40,
40,
40,
34,
34
] | 5 | 2 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_43507",
"jdft_3d-8-18-2021_43507",
"jdft_3d-12-12-2022_43515"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7697/MD_1232572455384546957417697.json | null | {"crys": "hexagonal", "density": 6.602, "dimensionality": "3D-bulk", "ehull": 0.2615, "epsx": 56.2082, "epsy": 56.2082, "epsz": 36.3822, "formula": "Zr3Se2", "jid": "JVASP-110118", "kpoint_length_unit": 30, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 5, "reference": "mp-1215426", "search": "-Se-Zr", "spg": "187... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001982091671490448954125 | 10019820916714904489541253855338567557579615921761868330122406535763996096842061186186808075276855632860056391417024871954391819863116566821109319325840053 | 2025-04-16T21:17:22 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -1.7463 | [] | [] | null | 0 | unknown | -0.46647 | null | null | null | null | null | CO_4750602628648225595733182 | 475060262864822559573318268490063728338401720396411519773708699842016388013933628772289468707641391905019066451019508385574045850376717950299251575244178 | 11869828770914680634641089145585141205371696507535492274576299017857065885142148306796192833545297974080288611233446477431584658808685840766836692083774087 | [
[
4.936269897738746,
-6.8486e-12,
0
],
[
-2.468134948931286,
4.2749351313713735,
0
],
[
0,
0,
3.485359725697026
]
] | [
[
0,
0,
0
],
[
2.4681320589675697,
1.4249816942712228,
0
],
[
-3.9877598517702964e-7,
2.849963388430513,
0
]
] | [
true,
true,
true
] | CaOSb | CaOSb | ABC | [
"Ca",
"O",
"Sb"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
20,
51,
8
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_61754"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0481/MD_1149341212734427916610481.json | null | {"crys": "hexagonal", "density": 4.015, "dimensionality": "intercalated ion", "ehull": 2.0266, "elastic_tensor": [[-23.8, 197.7, 2.3, -0.0, 0.0, -0.0], [197.7, -23.8, 2.3, 0.0, 0.0, 0.0], [2.3, 2.3, 34.8, -0.0, 0.0, -0.0], [-0.0, 0.0, -0.0, -110.7, 0.0, 0.0], [0.0, -0.0, 0.0, 0.0, -13.3, 0.0], [-0.0, 0.0, -0.0, 0.0, 0.... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001915121270606659020809 | 10019151212706066590208094470906369825239827927478068454157629596485230303073543351470541627511887162892339950730559187163408877673487595667932953197046881 | 2025-04-16T18:09:14 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -3.58547 | [] | [] | null | 0 | unknown | 1.13253 | null | null | null | null | null | CO_6121412100360571885976726 | 6121412100360571885976726898632949938485131880521266165222593476807316414302786295995228164100286797811168866578591828302957488804209544906333742038427847 | 10095694270093371153415338439323490048407225671558644101203890964086909668641891025535631838600683619667502741196196839427964397021780667905877414704533599 | [
[
1.5933661857095476,
-2.7597916672757994,
0
],
[
1.5933661857095476,
2.7597916672757994,
0
],
[
0,
0,
6.730550832584622
]
] | [
[
1.59337,
0.9199318398599823,
4.629169908968986
],
[
0,
0,
6.711685594588973
],
[
1.59337,
-0.9199318398599824,
2.120244496442041
]
] | [
true,
true,
true
] | BeHfSb | BeHfSb | ABC | [
"Be",
"Hf",
"Sb"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
72,
4,
51
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_10461",
"jdft_3d-8-18-2021_10461",
"jdft_3d-12-12-2022_10462"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7260/MD_1435331951692995017777260.json | null | {"crys": "trigonal", "density": 8.676, "dimensionality": "intercalated ion", "ehull": 0.7984, "epsx": 156.2906, "epsy": 156.2907, "epsz": 101.4027, "formula": "HfBeSb", "jid": "JVASP-70407", "kpoint_length_unit": 70, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 3, "raw_files": ["OPT-LOPTICS,JVASP-70407.zip,https... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002015830864187872744259 | 10020158308641878727442594958943297139593539535550324489225212648141760246085920280609646446709129753988743068228304241615391125844397914616927022900055740 | 2025-04-16T17:44:41 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -4.66362 | [] | [] | null | 0 | unknown | -6.08208 | null | null | null | null | null | CO_6031198241674038831303076 | 603119824167403883130307689553497024775034510466603704323932111392911483593298762301128673687742200144523834664564969560979642465349007419659146073137056 | 9427740809665934427509520303349959758240737764111584966410005445870120947180523833785061748452022031556652771406309791533375730075850623104936783482113521 | [
[
2.040205767981106,
-8.23643344050101,
0
],
[
2.040205767981106,
8.23643344050101,
0
],
[
0,
0,
4.034504944831377
]
] | [
[
2.04021,
6.44367116797057,
3.025875
],
[
2.04021,
-6.44367116797057,
1.008625
],
[
2.0402100000000005,
2.9446128646744567,
3.025875
],
[
2.0402100000000005,
-2.944612864674457,
1.008625
],
[
2.040209999999999,
0.6789077484120954,
3.025875... | [
true,
true,
true
] | Ce2Co2Si4 | CeCoSi2 | A2BC | [
"Ce",
"Co",
"Si"
] | [
0.25,
0.25,
0.5
] | [
58,
58,
27,
27,
14,
14,
14,
14
] | 8 | 3 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_73431"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9796/MD_1313531733022626604779796.json | null | {"crys": "orthorhombic", "density": 6.251, "dimensionality": "3D-bulk", "ehull": 0.0, "formula": "CeCoSi2", "jid": "JVASP-149743", "kpoint_length_unit": 45, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 8, "reference": "auid-8a2d058f54180927", "search": "-Ce-Co-Si", "spg": "63", "spg_number": "63", "spg_symbol": ... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002045091683291118869928 | 10020450916832911188699287213462715210915811663917639557476807832456249438130730641134154731107960479899540500508679760271129250095500874345998089818476300 | 2025-04-16T21:30:02 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -6.12869 | [] | [] | null | 0 | unknown | -1.12032 | null | null | null | null | null | CO_1144817678970308813574864 | 114481767897030881357486425719580654722901881077674962557117663357963619397611281012852810751121401367276455467653792712596192905804531271976867427668711 | 4729080041130781379318054815921387901413132993373266178012469759859930437215752776948922236301493890446759174487943811341714092509639784219105648900678706 | [
[
0,
2.9858914340522924,
2.9858914340522924
],
[
2.9858914340522924,
0,
2.9858914340522924
],
[
2.9858914340522924,
2.9858914340522924,
0
]
] | [
[
0,
0,
0
],
[
2.9858959717799847,
2.9858959717799847,
2.9858959717799847
],
[
1.4929390282200148,
1.4929390282200148,
1.4929390282200148
],
[
4.478835,
4.478835,
4.478835
]
] | [
true,
true,
true
] | RuV3 | RuV3 | A3B | [
"Ru",
"V"
] | [
0.25,
0.75
] | [
23,
23,
23,
44
] | 4 | 2 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_32499",
"jdft_3d-8-18-2021_32499",
"jdft_3d-12-12-2022_32501"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0807/MD_1151671787284536623470807.json | null | {"Tc_supercon": 1.7006766735225987, "avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "bulk_modulus_kv": 226.63, "crys": "cubic", "density": 7.919, "dimensionality": "3D-bulk", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "ehull": 0.0, "elastic_tensor": [[400.7, 139.6, 139.6, 0.0, 0.0, 0.0], [139.6,... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002041426955720014036285 | 10020414269557200140362850155031709301889810997874297605778507931663067078493904854062544876927955242811905891492148528015214652000527862396017923978700497 | 2025-04-16T21:43:25 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -3.40806 | [] | [] | null | 0 | unknown | -3.13572 | null | null | null | null | null | CO_5738308110581869519695152 | 573830811058186951969515287543234375155394521194588074788185384872377997686398939839786737062772517006966435330367803914698789820134583144898399580432859 | 5824959109859795254682618977739697450109969900298633348682949473407135189871213363347362413746158635907680887693504883788756306208858542400108544672457110 | [
[
1.7611273957209364,
-3.0503631246362564,
0
],
[
1.7611273957209364,
3.0503631246362564,
0
],
[
0,
0,
6.322161362977299
]
] | [
[
1.76113,
1.0167887002399802,
4.74162
],
[
1.76113,
-1.0167887002399802,
1.58054
],
[
1.76113,
1.0167887002399802,
0.5934190245732369
],
[
1.76113,
-1.0167887002399802,
5.728740975426764
],
[
1.76113,
-1.0167887002399802,
3.754499024573236... | [
true,
true,
true
] | H4Er2 | ErH2 | A2B | [
"Er",
"H"
] | [
0.3333333333333333,
0.6666666666666666
] | [
68,
68,
1,
1,
1,
1
] | 6 | 2 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_32234",
"jdft_3d-8-18-2021_32234",
"jdft_3d-12-12-2022_32236"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9514/MD_1280330986142124132939514.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "crys": "hexagonal", "density": 8.276, "dimensionality": "3D-bulk", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "efg": [["Er", "d", "30.67", "0.0", "0.0", "0.0", "30.647", "-0.0", "0.0", "-0.0", "-61.317"], ["H", "f", "-1.059", "0.0", "0.0", "0.0",... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002092764936428296161548 | 10020927649364282961615482148731587581320518169781268633915792381573728428953419436457141425553341283698625337767299601101883730472423070598628821571226974 | 2025-04-17T17:35:57 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-TBmBJ | -3.22586 | [] | [] | null | 0 | unknown | -3.1767 | null | null | null | null | null | CO_4913379947479915586508466 | 4913379947479915586508466087904625353790708037710260079969800962271267359127541116738504125262941933076073408239904920099643063361115585830031722821784315 | 8040940022706734968502077727435212842711295367222576467756449708775023044167561155724501189650875489099228719054182544451960018267495063282238733708144098 | [
[
2.0477714119858126,
-3.5468453344042783,
0
],
[
2.0477714119858126,
3.5468453344042783,
0
],
[
0,
0,
3.9736965668764554
]
] | [
[
0,
0,
0
],
[
2.04777,
1.1822856978999772,
1.98685
],
[
2.04777,
-1.1822856978999772,
1.98685
]
] | [
true,
true,
true
] | AsNiSm | AsNiSm | ABC | [
"As",
"Ni",
"Sm"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
62,
28,
33
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_42192",
"jdft_3d-8-18-2021_42192",
"jdft_3d-12-12-2022_42199"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3147/MD_1265723215204794164313147.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "bulk_modulus_kv": 110.9, "crys": "hexagonal", "density": 8.169, "dimensionality": "3D-bulk", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "efg": [["Sm", "a", "7.265", "0.0", "0.0", "0.0", "7.251", "-0.0", "0.0", "-0.0", "-14.516"], ["Ni", "d", "-25... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002223323785180239822073 | 10022233237851802398220731733762188189205759647859710874209973202289470213608651381267364932429379228632646774579680867465461945860697772837933899362340882 | 2025-04-16T19:57:19 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -0.33123 | [] | [] | null | 0 | unknown | 1.24716 | null | null | null | null | null | CO_4209327827004806799918218 | 4209327827004806799918218200452490862365582262122956641747445232983256460873646145119802393873932972820609216248750863724631498020015496793301235787722974 | 10876979081889419975065645820533141323711904020360929650987701209598581325308957208127434567827599104960338789161170631964749652546660057717260237443322516 | [
[
4.818875277433925,
0,
0
],
[
-2.4094376387169625,
4.173268408000949,
0
],
[
0,
0,
3.8357111575269975
]
] | [
[
2.4094372457123305,
1.3910887650588075,
0
],
[
0,
0,
0
],
[
6.023035470985275e-17,
2.782177530117615,
0
]
] | [
true,
true,
true
] | BrOTl | BrOTl | ABC | [
"Br",
"O",
"Tl"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
81,
35,
8
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_67890"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9498/MD_6294265404738670989729498.json | null | {"crys": "hexagonal", "density": 6.464, "dimensionality": "intercalated ion", "ehull": 1.049, "epsx": 11.5376, "epsy": 11.5376, "epsz": 4.095, "formula": "TlBrO", "jid": "JVASP-134309", "kpoint_length_unit": 65, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 3, "reference": "JQE-286064", "search": "-Br-O-Tl", "spg... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002215116707527146405222 | 10022151167075271464052221080198332829857906100407870852807374934902939402468427270224503396654051179636760519843380102616791527801250682417794652697800619 | 2025-04-16T19:57:36 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -2.74787 | [] | [] | null | 0 | unknown | -0.05592 | null | null | null | null | null | CO_3302314846721334390030777 | 3302314846721334390030777375080793700337927630251680531102848279452625982623307766362257764572439452658909123081950560490823631757567491934555251623307269 | 5051965932333922470327286810127133164619380028213595636658345687209750262307022809025645695457597437568599073000497428840194015401319213846604172920751978 | [
[
3.776954801396976,
-1.8421134e-9,
2.180626244145283
],
[
1.2589852645895303,
3.5609464013949372,
2.1806262441452833
],
[
-2.7921822e-9,
-1.9743704e-9,
4.361250497962968
]
] | [
[
1.258985,
0.8902375,
2.1806275
],
[
2.51797,
1.780475,
4.361255
],
[
0,
0,
0
]
] | [
true,
true,
true
] | GeNiZr | GeNiZr | ABC | [
"Ge",
"Ni",
"Zr"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
40,
28,
32
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_33872",
"jdft_3d-8-18-2021_33872",
"jdft_3d-12-12-2022_33874"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9927/MD_4319721965449477890429927.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "crys": "cubic", "density": 6.3, "dimensionality": "3D-bulk", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "ehull": 0.7865, "elastic_tensor": [[64.6, 111.3, 111.3, -0.0, 0.0, 0.0], [111.3, 64.6, 111.3, -0.0, -0.0, -0.0], [111.3, 111.3, 64.6, -0.0, -... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002248295219473128517622 | 10022482952194731285176225915874836871771038980658442274889726104699983520131672782605024360938498962040017518667309947951342229719624341984674259163684703 | 2025-04-16T20:58:52 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-TBmBJ | -2.38752 | [] | [] | null | 0 | unknown | 0.02658 | null | null | null | null | null | CO_5297000076861011557521382 | 5297000076861011557521382813675590709062399742030696030890907493468294166361249636066735970459119470233300039983255769611257955151974112988609292335391434 | 4318167180597946343228673632932048013565898073302527853343024784539311566009961159565955958853777808344393097672353506233052653949632819131638824130517449 | [
[
2.2811364679261383,
1.2253157e-9,
1.317014634348625
],
[
0.760379158285857,
2.150675889162588,
1.317014634348625
],
[
0,
0,
2.63402926869725
]
] | [
[
0,
0,
0
],
[
1.5207600000000001,
1.07534,
2.6340250000000003
]
] | [
true,
true,
true
] | HNi | HNi | AB | [
"H",
"Ni"
] | [
0.5,
0.5
] | [
28,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_12933",
"jdft_3d-8-18-2021_12933",
"jdft_3d-12-12-2022_12934"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4466/MD_1067231991429881360724466.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "crys": "cubic", "density": 7.672, "dimensionality": "3D-bulk", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "efg": [["H", "b", "0.0", "-0.0", "-0.001", "-0.0", "0.0", "-0.0", "-0.001", "-0.0", "-0.0"], ["Ni", "a", "0.004", "-0.006", "-0.011", "-0.0... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002228024420239367562834 | 10022280244202393675628348584573654733122671773222735737217544400565129282329887990145445817467967335540356104857655573125894099881636684571710230566633504 | 2025-04-16T17:41:42 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -3.67583 | [] | [] | null | 1.984 | unknown | -83.58525 | null | null | null | null | null | CO_1076842279471566293922746 | 10768422794715662939227464189760300646526882188385452771183870891583627982261251978344532084006080789311680861970529810300743078502985349986744272701438229 | 10012188342860117176000366846694159387176841087934094028233091852874461529595852332827518369318219496501714596432110901356772145728074321477585810711443454 | [
[
5.9794436522484835,
0.0000911206099248,
0.0001904446145013
],
[
-2.989421007065972,
1.726427786358057,
9.454963099870204
],
[
2.9896430202152815,
-5.1783476446948296,
-0.0000853973464018
]
] | [
[
1.51867313500287,
-2.5753109437051847,
7.054901158137367
],
[
4.4609861377106865,
-0.8765238901210493,
2.4001582298249335
],
[
4.484527599027381,
-2.589121969759342,
0.00003441402734592846
],
[
2.9897354034440076,
-3.4248341200417984,
2.400017095706008
... | [
true,
true,
true
] | F16Li10Mn3 | F16Li10Mn3 | A16B10C3 | [
"F",
"Li",
"Mn"
] | [
0.5517241379310345,
0.3448275862068966,
0.10344827586206896
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 29 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_31005",
"jdft_3d-8-18-2021_31005",
"jdft_3d-12-12-2022_31007"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7201/MD_1271969389490850054707201.json | null | {"bulk_modulus_kv": 0.11, "crys": "trigonal", "density": 3.053, "dimensionality": "intercalated ion", "ehull": 0.0635, "elastic_tensor": [[0.0, 9.652824289219097e-06, 1.3897931512962813e-05, 1.814303873715062e-05, 1.3897931513184858e-05, 2.7795863026369716e-05], [0.0, -2.0648533849932054e-17, 4.518078084334544e-17, 3.6... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002222574032397225751588 | 10022225740323972257515884020612186379384290819817564688755754198180125784737597571650108175991472842913884100338624284952754904764590544967376022694752839 | 2025-04-16T17:19:02 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -0.061 | [] | [] | null | 0 | unknown | 0.66216 | null | null | null | null | null | CO_2582725759751150726672803 | 2582725759751150726672803723572071913884171485775575283553753146587688594111903898589545115352607446221439814525568513198295090663988051289700690519807239 | 525428607399920011514523581446957376907974830454837930681584251181313524294331973256878645366374663989487161044173100798847362110718137062238854766805544 | [
[
-10.491078161841873,
0.0000011322756769,
-6.057027579423327
],
[
-6.719479357441672,
0.2610046033466502,
-0.4755733771163554
],
[
-5.8598905471449605,
2.6922873936707874,
-1.9644250780890529
]
] | [
[
0,
0,
0
],
[
-7.7141055736482365,
2.01037714974e-10,
-4.453742501516455
],
[
-2.7769744263517633,
-2.01037714974e-10,
-1.6032874984835448
],
[
-5.24554,
0,
-3.028515
]
] | [
true,
true,
true
] | AlLiMg2 | AlLiMg2 | A2BC | [
"Al",
"Li",
"Mg"
] | [
0.25,
0.25,
0.5
] | [
3,
12,
12,
13
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_30734",
"jdft_3d-8-18-2021_30734",
"jdft_3d-12-12-2022_30736"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8556/MD_3757503074645688413368556.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "crys": "orthorhombic", "density": 1.485, "dimensionality": "intercalated ion", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "ehull": 0.2864, "formula": "LiMg2Al", "jid": "JVASP-36572", "kpoint_length_unit": 85, "magmom_oszicar": 0.0, "magmom_outcar... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002219427276389427572458 | 10022194272763894275724580205542117108833789966796692401558331206214460593610136477268645318198057888548660024743229413959407697985609484510608382881092179 | 2025-04-16T16:43:28 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -6.22446 | [] | [] | null | 0 | unknown | -30.7871 | null | null | null | null | null | CO_1010093163161028868727149 | 10100931631610288687271498860763999610350768997120680138297991832083648587494937011359593723493174952549157262454688266801572829699724599909975361909163153 | 4189822005475260158557280528780534764929410039044287405602227847735365797025592625972309967055431652413930579146207507881510793961363819058377080993526534 | [
[
4.062534858700699,
0,
2e-16
],
[
6e-16,
4.062534858700699,
2e-16
],
[
0,
0,
8.213249564102721
]
] | [
[
2.031265,
2.031265,
2.0906160573460957
],
[
2.031265,
2.031265,
6.122633942653904
],
[
0,
0,
0
],
[
0,
0,
4.106625
],
[
0,
0,
2.0939039473805723
],
[
0,
0,
6.119346052619426
],
[
0,
2.031265,
0
],
[
... | [
true,
true,
true
] | MoO6Sr2Zr | MoO6Sr2Zr | A6B2CD | [
"Mo",
"O",
"Sr",
"Zr"
] | [
0.1,
0.6,
0.2,
0.1
] | [
38,
38,
40,
42,
8,
8,
8,
8,
8,
8
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_20861",
"jdft_3d-8-18-2021_20861",
"jdft_3d-12-12-2022_20863"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1106/MD_1190842598160746840171106.json | null | {"crys": "tetragonal", "density": 5.615, "dimensionality": "intercalated ion", "ehull": 0.0494, "epsx": 2.0702, "epsy": 2.0702, "epsz": 6.5082, "formula": "Sr2ZrMoO6", "jid": "JVASP-102677", "kpoint_length_unit": 65, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 10, "reference": "mp-1218217", "search": "-Mo-O-Sr-... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002271349492850862381115 | 10022713494928508623811155355582098877105797453734598034188211133489150978959807171780913408699584801133549093243934115850734198843193160506789800385136169 | 2025-04-16T18:30:08 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -3.49596 | [] | [] | null | 0 | unknown | 0.56504 | null | null | null | null | null | CO_2407782952810140331214795 | 2407782952810140331214795075265263415795940108138048070285912634465947729593275910152414347365954861711316815645858419147867830548510858566594070046498247 | 12437038224767782381290457067742453068331551238298874066987299427087039800867166144799915578928426015535856986041056571766557355143977662123988845685584689 | [
[
2.730786096416102,
-4.729860623150846,
0
],
[
2.730786096416102,
4.729860623150846,
0
],
[
0,
0,
4.290036900715368
]
] | [
[
4.230889491930955,
0.7105415940701794,
1.07251
],
[
2.7307899999999994,
-3.3087862715796175,
3.21753
],
[
1.2306905080690451,
-0.7105415940701795,
3.21753
],
[
2.7307899999999994,
3.3087862715796175,
1.07251
],
[
1.230690508069045,
0.71054159... | [
true,
true,
true
] | Fe6Sn2 | Fe3Sn | A3B | [
"Fe",
"Sn"
] | [
0.75,
0.25
] | [
26,
26,
26,
26,
26,
26,
50,
50
] | 8 | 2 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_41341",
"jdft_3d-8-18-2021_41341",
"jdft_3d-12-12-2022_41348"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6706/MD_7559697385337249004716706.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "crys": "hexagonal", "density": 8.578, "dimensionality": "3D-bulk", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "efg": [["Fe", "h", "3.692", "8.577", "0.0", "8.577", "13.591", "-0.0", "0.0", "-0.0", "-17.283"], ["Sn", "d", "5.189", "0.0", "0.0", "0... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002285374960911769256466 | 10022853749609117692564669018512762023823045910624696190306379059535070572548876749758258687316122364889607886745173849686160818541347535350950665848751374 | 2025-04-16T19:57:28 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -4.50853 | [] | [] | null | 0 | unknown | -26.29638 | null | null | null | null | null | CO_1534526394067846293760114 | 1534526394067846293760114929482345558834869363631224392390246760943204248675980245650830232482785733780995898953520243094709526844973519405754196997972393 | 1139987432537758107523782147214040177282631517954139429671072783586016847908897939170195943196574288603661671865841359762828161351088849418789341580569184 | [
[
5.813582296125111,
0.0010966905597171,
-2.0570433505774464
],
[
2.905788469856024,
5.034587506500115,
2.0587339617069027
],
[
-0.0006691542143812,
-0.0009077001438254,
6.172984128978294
]
] | [
[
4.359350462419862,
2.5173932703245416,
3.0873327227666207
],
[
2.9067931817242796,
0.0005516108040990837,
-1.0285212864581539
],
[
1.4522260332738928,
2.516385423221094,
7.202342312440561
],
[
-0.000334802842070628,
-0.0004542522199623522,
3.086490024607... | [
true,
true,
true
] | Cu3Mn4O12 | Cu3Mn4O12 | A12B4C3 | [
"Cu",
"Mn",
"O"
] | [
0.15789473684210525,
0.21052631578947367,
0.631578947368421
] | [
25,
25,
25,
25,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 19 | 3 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_59474"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0683/MD_2790647341878824978100683.json | null | {"crys": "cubic", "density": 5.537, "dimensionality": "3D-bulk", "ehull": 0.0, "formula": "Mn4Cu3O12", "jid": "JVASP-143909", "kpoint_length_unit": 35, "magmom_oszicar": 4.375, "magmom_outcar": 4.216, "nat": 19, "reference": "mp-1275750", "search": "-Cu-Mn-O", "spg": "204", "spg_number": "204", "spg_symbol": "Im-3", "t... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002164674119069579590123 | 10021646741190695795901236949890053188464743309575983197856787855604421752355290818852447700064136523591475729242502555326721962024811272864197319395624140 | 2025-04-16T18:32:29 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | 1.47138 | [] | [] | null | 0 | unknown | -2.3532 | null | null | null | null | null | CO_7808988797762734918052454 | 7808988797762734918052454491446683137613964407343346319552255071003090589807518333667948410410951236666559058117839786878426564650065826934193714415452905 | 5973599937755589553747998400276058405944653857808393989716167534778193326656646884386247660525788811723860851420141769136821392667120941532135365818290674 | [
[
3.6136164709042733,
-6.258966830253867,
0
],
[
3.6136164709042733,
6.258966830253867,
0
],
[
0,
0,
5.410765855821395
]
] | [
[
3.61362,
2.08632750597996,
4.0580775000000004
],
[
3.61362,
-2.0863275059799595,
1.3526925
],
[
5.575406225230346,
0.953686150468448,
1.3526925
],
[
3.6136200000000005,
4.351597699063191,
1.3526925
],
[
1.651833774769655,
0.9536861504684496,
... | [
true,
true,
true
] | Ba2Hg6 | BaHg3 | A3B | [
"Ba",
"Hg"
] | [
0.25,
0.75
] | [
56,
56,
80,
80,
80,
80,
80,
80
] | 8 | 2 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_37435",
"jdft_3d-8-18-2021_37435",
"jdft_3d-12-12-2022_37442"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1550/MD_1057238698992165338331550.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "crys": "hexagonal", "density": 10.029, "dimensionality": "intercalated ion", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "efg": [["Ba", "d", "1.1", "-0.0", "-0.0", "-0.0", "1.099", "0.0", "-0.0", "0.0", "-2.199"], ["Hg", "h", "35.532", "-25.95", "... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002182309450115116763813 | 10021823094501151167638138253750660718938820603883766164576818272103152905331239981288554059353389564106461948149832194203737753492552714240043597078438246 | 2025-04-16T16:55:27 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -0.612 | [] | [] | null | 0 | unknown | 1.58172 | null | null | null | null | null | CO_4308172860458695716332258 | 4308172860458695716332258984288761952171248386081141936904724528972183463839842165590241415844100060438038506617321228830119023308763410672676971079163307 | 10257765072229124850037621869887203581113772591252307090250669874379064747189376260521041265228998813745762366507865333662098142414744449028262603982316467 | [
[
4.336180239259033,
0,
0
],
[
0,
4.336180239259033,
0
],
[
0,
0,
5.79501455075427
]
] | [
[
2.16809,
2.16809,
2.897505
],
[
0,
0,
4.7240271560009335
],
[
0,
0,
1.070982843999066
],
[
2.16809,
2.16809,
0
]
] | [
true,
true,
true
] | Be2BrSr | Be2BrSr | A2BC | [
"Be",
"Br",
"Sr"
] | [
0.5,
0.25,
0.25
] | [
38,
4,
4,
35
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_9932",
"jdft_3d-8-18-2021_9932",
"jdft_3d-12-12-2022_9933"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6866/MD_6719879767717485053756866.json | null | {"crys": "tetragonal", "density": 2.828, "dimensionality": "intercalated ion", "ehull": 1.2792, "epsx": 28.4624, "epsy": 28.4624, "epsz": 38.3593, "formula": "SrBe2Br", "jid": "JVASP-70067", "kpoint_length_unit": 90, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 4, "raw_files": ["OPT-LOPTICS,JVASP-70067.zip,https... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002180376512230800092856 | 10021803765122308000928566207927271158716379168449800217413172687802033325819858140776644962899356600950082120398814633035575457648619619148771320552532383 | 2025-04-16T20:43:06 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -5.24385 | [] | [] | null | 0 | unknown | -8.34946 | null | null | null | null | null | CO_2419806242744387238937305 | 2419806242744387238937305671856995309193184484624481301982621118119869301946038749092413920363064986601973317535076056622617535358843474354738777989799272 | 9285029127546214004497792431185039948604165326835182989891437134498732189460357059045488015196475190489032511153344005790895630194909085749915713383252499 | [
[
3.5446920140638043,
-3.239003e-10,
-0.4872899743286926
],
[
-0.0669874483769529,
3.5440586062203847,
-0.4872899745836506
],
[
-0.0228814067605475,
-0.0233177652846527,
12.969765981510202
]
] | [
[
2.427865214755984,
2.4741913409301586,
4.524813147424991
],
[
1.026954785244017,
1.0465486590698416,
7.47037685257501
],
[
0,
0,
0
],
[
3.1433761642730484,
1.3971898735268595,
9.729646542051194
],
[
0.3114438357269518,
2.1235501264731407,
... | [
true,
true,
true
] | C3B4Ni4Y3 | B4C3Ni4Y3 | A4B4C3D3 | [
"B",
"C",
"Ni",
"Y"
] | [
0.2857142857142857,
0.21428571428571427,
0.2857142857142857,
0.21428571428571427
] | [
39,
39,
39,
28,
28,
28,
28,
5,
5,
5,
5,
6,
6,
6
] | 14 | 4 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_2850",
"jdft_3d-8-18-2021_2850",
"jdft_3d-12-12-2022_2851"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4737/MD_9036631876179405111924737.json | null | {"crys": "tetragonal", "density": 5.922, "dimensionality": "3D-bulk", "ehull": 0.0, "formula": "Y3Ni4B4C3", "icsd": "95231", "jid": "JVASP-86052", "kpoint_length_unit": 60, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 14, "raw_files": ["OPT-Bandst,JVASP-86052.zip,https://ndownloader.figshare.com/files/24010892",... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002177443201862667195973 | 10021774432018626671959734323452524129450884447783151821546971564911249831685443728759672831174537515400615829848381751273333627816070410925542580625825248 | 2025-04-16T15:43:48 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -1.84333 | [] | [] | null | 0 | unknown | 7.8417 | null | null | null | null | null | CO_1031477050006589549877191 | 10314770500065895498771918528688460595315140801666195346290372643518278707750505231723840897874005100361487626094841570325933054722699174422624801461131479 | 3163414742481622989560488145206996090041900919334283708949828770612858037062009766056618810555872404522733434736806629614009299673542537804802203522678917 | [
[
6.870380710854832,
0.4173319629642569,
0
],
[
0.4173319638178121,
8.777968704750347,
0
],
[
0,
0,
4.750044154294636
]
] | [
[
2.1143478546582744,
0.1759985551992951,
0
],
[
-1.2414665301889511,
-3.382296057834416,
0
],
[
1.316937438604655,
5.124704122365494,
0
]
] | [
true,
true,
true
] | LiORe | LiORe | ABC | [
"Li",
"O",
"Re"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
3,
75,
8
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_65892"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6428/MD_1061056361201211046716428.json | null | {"crys": "monoclinic", "density": 1.216, "dimensionality": "intercalated ion", "ehull": 4.1491, "formula": "LiReO", "jid": "JVASP-136955", "kpoint_length_unit": 40, "magmom_oszicar": 3.944, "magmom_outcar": 3.425, "nat": 3, "reference": "JQE-570339", "search": "-Li-O-Re", "spg": "6", "spg_number": "6", "spg_symbol": "P... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002189669212153175791868 | 10021896692121531757918681795636871693578560873754839290086697966822242635258276849140777096660143062243094134354267452099432875738682386667177214529361591 | 2025-04-16T16:57:01 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -5.10526 | [] | [] | null | 0 | unknown | -15.43896 | null | null | null | null | null | CO_1261097500847638014406318 | 12610975008476380144063187053471900166812379524356407921258254773323508761979117660653203542116125050293360122866467536365390898454824239292431862536764665 | 9105285244650069848396653901997075875341696133807116863020341093341528231009710239073342274429020714931602870614553099112995779824337781855844073132684853 | [
[
3.976241482246659,
0,
0
],
[
0,
3.976241482246659,
0
],
[
0,
0,
8.177327696464813
]
] | [
[
2.98218,
2.98218,
7.01204984827104
],
[
0.99406,
0.99406,
1.1652801517289604
],
[
2.98218,
0.99406,
4.088665
],
[
0.99406,
2.98218,
4.088665
],
[
2.98218,
2.98218,
2.866292667984685
],
[
0.99406,
0.99406,
5.311037332015313... | [
true,
true,
true
] | As2Co2O2Sm2 | AsCoOSm | ABCD | [
"As",
"Co",
"O",
"Sm"
] | [
0.25,
0.25,
0.25,
0.25
] | [
62,
62,
27,
27,
33,
33,
8,
8
] | 8 | 4 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_6341",
"jdft_3d-8-18-2021_6341",
"jdft_3d-12-12-2022_6342"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3063/MD_1250484639990014641503063.json | null | {"crys": "tetragonal", "density": 7.712, "dimensionality": "3D-bulk", "ehull": 0.0, "epsx": 38.5241, "epsy": 38.5241, "epsz": 12.0868, "formula": "SmCoAsO", "jid": "JVASP-90743", "kpoint_length_unit": 75, "magmom_oszicar": 0.896, "magmom_outcar": 0.898, "nat": 8, "reference": "mp-1091397", "search": "-As-Co-O-Sm", "spg... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002137198572156994402125 | 10021371985721569944021258950544441161420349341801489737320745272987712444159771300084805058204049121426679555324642287312774498761025246462495795549317694 | 2025-04-16T17:10:24 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-TBmBJ | -0.82053 | [] | [] | null | 0 | unknown | -0.97395 | null | null | null | null | null | CO_1131276122139416240958009 | 11312761221394162409580099382644934965432861453768085632525454168460545341350817119380350573526006959024192817677038372424572742957602465814584306773789731 | 12864867944656703290316208190065846298064222754847474484944772133289677255235712790182801848366749624315057515176161953780109791538805176666589965704205673 | [
[
5.166967468746605,
0,
0
],
[
0,
3.3208954104703374,
0
],
[
0,
0,
6.349521511798058
]
] | [
[
2.411301916080323,
0,
0
],
[
-0.17225716282641865,
0,
4.621149981192062
],
[
-0.17225716282641865,
0,
1.7283705962209135
]
] | [
true,
true,
true
] | NaTe2 | NaTe2 | A2B | [
"Na",
"Te"
] | [
0.3333333333333333,
0.6666666666666666
] | [
11,
52,
52
] | 3 | 2 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_65256"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0993/MD_2149683746272714996070993.json | null | {"bulk_modulus_kv": 26.48, "crys": "orthorhombic", "density": 4.24, "dimensionality": "intercalated ion", "ehull": 0.1776, "elastic_tensor": [[50.2, -4.4, 26.5, 0.0, -0.0, -0.0], [-4.4, 42.4, 23.0, -0.0, -0.0, -0.0], [26.5, 23.0, 55.5, 0.0, 0.0, 0.0], [0.0, -0.0, 0.0, -3.2, 0.0, 0.0], [-0.0, -0.0, 0.0, 0.0, -6.2, -0.0]... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002367208463922780687405 | 10023672084639227806874051253008380290674698837122453990996349922028904066871894108611196434950851349998634933140890824934245170881900795434249494533196290 | 2025-04-16T17:20:25 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -5.44616 | [] | [] | null | 2.131 | unknown | -25.6908 | null | null | null | null | null | CO_2318298498275610751467089 | 2318298498275610751467089620482128386658011652735975734858875925619804713000266549859183556688382737950600045415886990498560881260532439095660054136244312 | 678654881164971320488599114244621381312965884226300260155829180092082925648131357514967687431114546869664229487949097837111294262536659713519184416269193 | [
[
6.386114225132867,
-0.0076290420512537,
2.5779345113527716
],
[
-4.299416412745336,
4.722026218536173,
2.577934511352772
],
[
-0.0000154028782008,
-0.0000347991381734,
5.155849374604077
]
] | [
[
-2.9640658865837666,
4.130962011249306,
3.8668925000000005
],
[
5.050735886583768,
0.5834079887506959,
6.4448175
],
[
2.378821736317604,
1.766077735548269,
3.8668925000000005
],
[
-0.292151736317602,
2.948292264451733,
6.444817500000001
],
[
0.03... | [
true,
true,
true
] | Bi2O8V2 | BiO4V | A4BC | [
"Bi",
"O",
"V"
] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
23,
23,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 3 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_64997"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6572/MD_9341844592669758119236572.json | null | {"crys": "tetragonal", "density": 6.927, "dimensionality": "3D-bulk", "ehull": 0.0, "formula": "VBiO4", "jid": "JVASP-140556", "kpoint_length_unit": 25, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 12, "reference": "mp-23506", "search": "-Bi-O-V", "spg": "88", "spg_number": "88", "spg_symbol": "I4_1/a", "typ": "... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002368424729873163708986 | 10023684247298731637089864691837259391080121353963544440979161724061228387247599628321706752000518803060660371130661259195274291574579782981094338424863535 | 2025-04-16T16:21:06 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -3.66506 | [] | [] | null | 0 | unknown | 0.65904 | null | null | null | null | null | CO_4688307653845513182809937 | 4688307653845513182809937246142401316781057080270257314389452384173155035186699806851717980634247094639434098524744367945224239377357463572295793191989377 | 403997826413542310653520331003182038972869728665883976620122878379550689609954417212049092133275717610170813754643375546843844666863777230233380923166266 | [
[
1.6105204150338517,
-2.789503436772484,
0
],
[
1.6105204150338517,
2.789503436772484,
0
],
[
0,
1e-16,
6.518498338686421
]
] | [
[
1.61052,
0.929835192999982,
1.9216253734200928
],
[
1.61052,
-0.929835192999982,
4.5936149832943824
],
[
0,
0,
0.0032531247855428565
]
] | [
true,
true,
true
] | BeScZr | BeScZr | ABC | [
"Be",
"Sc",
"Zr"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
40,
21,
4
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_9190",
"jdft_3d-8-18-2021_9190",
"jdft_3d-12-12-2022_9191"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6558/MD_4858149649965106102186558.json | null | {"crys": "trigonal", "density": 4.116, "dimensionality": "intercalated ion", "ehull": 0.3273, "formula": "ZrScBe", "jid": "JVASP-71354", "kpoint_length_unit": 35, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 3, "raw_files": "OPT-Bandst,JVASP-71354.zip,https://ndownloader.figshare.com/files/23990204", "reference"... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002394772499917379431984 | 10023947724999173794319844794058721459427603754695082644278450507728097733312490260301677769361238589029134209139248262527898352256571404364264451022024984 | 2025-04-17T18:48:22 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -3.11983 | [] | [] | null | 0 | unknown | -2.29329 | null | null | null | null | null | CO_9623352208851788990250769 | 962335220885178899025076907154182067600095986484989467603083447016952769616334200912729911511372281943306160863687388912915987911311275663823265726589817 | 12600618734138194970552515507884935382837807702201734553568166014980603523118500387961865549783638824433675944689741211037867230849962096499456909427608779 | [
[
4.73141563594195,
0.8272520207836551,
0
],
[
0.5388523706657895,
3.1726317583576105,
0
],
[
0,
0,
3.1108155258823786
]
] | [
[
0.20558728660795994,
0.8835389168948025,
0
],
[
-1.4087616048498925,
-0.4743512937106927,
0
],
[
2.0782581285167803,
0.5644416231075389,
0
]
] | [
true,
true,
true
] | BOZn | BOZn | ABC | [
"B",
"O",
"Zn"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
30,
5,
8
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_51818",
"jdft_3d-8-18-2021_51818",
"jdft_3d-12-12-2022_51824"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9946/MD_3428695034919594715539946.json | null | {"bulk_modulus_kv": 50.58, "crys": "orthorhombic", "density": 3.38, "dimensionality": "3D-bulk", "ehull": 0.6668, "elastic_tensor": [[53.6, 75.6, 3.3, 0.0, -0.0, 0.0], [75.6, 177.3, 30.7, -0.0, 0.0, 0.0], [3.3, 30.7, 5.1, 0.0, 0.0, 0.0], [0.0, -0.0, 0.0, -3.6, -0.0, 0.0], [-0.0, 0.0, 0.0, -0.0, -118.4, 0.0], [0.0, 0.0,... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002360897522001004366281 | 10023608975220010043662813679355618456559087129663521560522231492445819440765131642920976855602277483896693837562144735898639205422654739570498431370627325 | 2025-04-16T21:57:13 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -0.49166 | [] | [] | null | 0 | unknown | -2.97865 | null | null | null | null | null | CO_1218062558545312760282118 | 12180625585453127602821185459775663204112774968601856492156380418516386131184928321781296805929596360123198255944766596632251210554889800687669637460462894 | 13108688216420834820979500543976707390853907003440385039603132697064507148635809455032515578586212263179735539886194547344215897242969705767456306268813464 | [
[
-2.143337030570398,
2.143337030570398,
5.537770700868005
],
[
2.143337030570398,
-2.143337030570398,
5.537770700868005
],
[
2.143337030570398,
2.143337030570398,
-5.537770700868005
]
] | [
[
0,
0,
0
],
[
2.220446049250313e-16,
2.1433399999999994,
2.768885
],
[
2.14334,
0,
2.768885
],
[
-3.040646117861527e-17,
3.040646117861527e-17,
4.191601347160031
],
[
-4.878796761394644e-17,
4.878796761394644e-17,
6.883938652839972
]
] | [
true,
true,
true
] | Pd2SrZn2 | Pd2SrZn2 | A2B2C | [
"Pd",
"Sr",
"Zn"
] | [
0.4,
0.2,
0.4
] | [
38,
30,
30,
46,
46
] | 5 | 3 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_71546"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9578/MD_1147058269641765815319578.json | null | {"crys": "tetragonal", "density": 7.038, "dimensionality": "intercalated ion", "ehull": 0.0, "elastic_tensor": [[-151.1, 124.2, 105.9, 0.0, -0.0, -0.0], [124.2, -65.0, 59.5, 0.0, 0.0, -0.0], [105.9, 59.5, 32.3, 0.0, -0.0, -0.0], [0.0, 0.0, 0.0, -8.7, 0.0, 0.0], [-0.0, 0.0, -0.0, 0.0, -12.2, -0.0], [-0.0, -0.0, -0.0, 0.... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002440830208350192326342 | 10024408302083501923263424540544315604920345410586701169306678020893731790959025720192435534498186232369331417889791274429880191679387788374842752323563009 | 2025-04-16T19:02:01 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -0.5244 | [] | [] | null | 1.971 | unknown | -2.80236 | null | null | null | null | null | CO_2038074771477733684874079 | 2038074771477733684874079314466627435744845399080340239995309381765134054699483123516376727032184428115201282232076860998416980084088428071323631524809017 | 1362482407729252709703288500876251552433756291864982339865378614280228330324807461353496102983350300755933864716262769284856012805422107716948419129950736 | [
[
3.523787714583549,
-0.0095667570251083,
-0.1545781113191223
],
[
-1.1476670537991327,
3.331671086326954,
-0.1545781222364711
],
[
-0.1350732863466639,
-0.188848808434473,
5.217142661152382
]
] | [
[
0.2689608106574082,
0.37603816751524405,
1.0249702869245736
],
[
0.612121636960621,
0.8558159740571288,
2.7880962777772194
],
[
1.7251526131125567,
2.41196765044558,
1.5753965499876201
],
[
1.8758649392694124,
2.6226782079820463,
4.427496885310587
]
] | [
true,
true,
true
] | BrF3 | BrF3 | A3B | [
"Br",
"F"
] | [
0.25,
0.75
] | [
35,
9,
9,
9
] | 4 | 2 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_65538"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9974/MD_1337686635606491114029974.json | null | {"crys": "monoclinic", "density": 3.727, "dimensionality": "0D-bulk", "ehull": 0.2344, "epsx": 3.1003, "epsy": 3.7177, "epsz": 4.5353, "formula": "BrF3", "jid": "JVASP-127538", "kpoint_length_unit": 35, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 4, "reference": "JVASP-33718", "search": "-Br-F", "spg": "8", "sp... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002410534619022915503119 | 10024105346190229155031195905755363428084740464474110997779245180988544719366905461256678775275421767047593984487134913072792982098688133828599721169330808 | 2025-04-16T18:14:37 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -6.26166 | [] | [] | null | 0 | unknown | 0.45104 | null | null | null | null | null | CO_1233856386200535730929465 | 12338563862005357309294656220130041665500242277992048911143053810433593804366574734313313960151105719031939783276171903668316171649673354435657367561166949 | 1996906496692220039653266654883075807699566149262004537193885236894721009814430274695976830763360449537315354605230323480886854314256614911136777747596210 | [
[
0,
3.013133997802675,
3.013133997802675
],
[
3.013133997802675,
0,
3.013133997802675
],
[
3.013133997802675,
3.013133997802675,
0
]
] | [
[
1.506565,
1.506565,
1.506565
],
[
3.01313,
3.01313,
3.01313
],
[
0,
0,
0
],
[
4.519695,
4.519695,
4.519695
]
] | [
true,
true,
true
] | AlCr2W | AlCr2W | A2BC | [
"Al",
"Cr",
"W"
] | [
0.25,
0.5,
0.25
] | [
13,
24,
24,
74
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_70884"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9463/MD_1081723473745751069159463.json | null | {"bulk_modulus_kv": 196.43, "crys": "cubic", "density": 9.555, "dimensionality": "3D-bulk", "ehull": 0.3477, "elastic_tensor": [[279.2, 129.6, 162.7, -0.0, 0.0, -0.0], [129.6, 279.2, 162.7, -0.0, -0.0, -0.0], [162.7, 162.7, 299.5, -0.0, -0.0, -0.0], [0.0, -0.0, -0.0, 98.1, 0.0, -0.0], [0.0, -0.0, -0.0, 0.0, 81.7, -0.0]... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000097562989198058186440 | 10000975629891980581864402217382531491037498144580462998384717777217346140720123433678847121182945534400298353023664993281465805998792716998611468784728580 | 2025-04-16T18:08:14 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -5.26818 | [] | [] | null | 0 | unknown | -10.94592 | null | null | null | null | null | CO_2761323094193429362515837 | 2761323094193429362515837438131495389179403201636926207190571824078117743279016210374498015368812434695858531695083122563491835583517003373943487158371421 | 11261447593838256871182005799931177909106442382839115368239978218633425320760083952995844149204665595587350772868190194431680698691354755731228512581047990 | [
[
0.0000159006249858,
3.8889812920509326,
-0.0075057203785918
],
[
1.7115525367068567,
-1.9626420088699381,
4.258514964893113
],
[
3.414484276458632,
-0.0002116868645631,
-0.0004044176773693
]
] | [
[
3.383170325526107,
0.005341592528495566,
-0.004820943673394947
],
[
3.383186590038636,
1.9497917132271423,
-0.008570749484890934
],
[
1.6761158873657942,
0.0070138227778417245,
1.2574249103752153
],
[
3.3872794189294795,
1.9302754606665424,
2.98431712799... | [
true,
true,
true
] | F2NbO | F2NbO | A2BC | [
"F",
"Nb",
"O"
] | [
0.5,
0.25,
0.25
] | [
41,
8,
9,
9
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"cfid_3d-8-18-2021_24996",
"jdft_3d-8-18-2021_24996",
"jdft_3d-12-12-2022_24998"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2408/MD_1116361236563533218062408.json | null | {"avg_elec_mass": 0.0, "avg_hole_mass": 0.0, "crys": "monoclinic", "density": 4.317, "dimensionality": "2D-bulk", "effective_masses_300K": {"n": [0.0, 0.0, 0.0], "p": [0.0, 0.0, 0.0]}, "efg": [["Nb", "d", "53.867", "0.007", "0.054", "0.007", "-208.641", "1.045", "0.054", "1.045", "154.774"], ["O", "b", "8.428", "-0.001... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000081675589089448712625 | 10000816755890894487126254573338194044232901639020441204406465398348411676304071904205057885463462319255697997261271900341608470897051126391976538671608506 | 2025-04-17T17:45:49 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -3.32065 | [] | [] | null | 0 | unknown | 0.20814 | null | null | null | null | null | CO_1130555407105812898731842 | 11305554071058128987318423482787972219036659686640384499024438204012777022502083357375848410049601239052410843944115990061737992759030519018941005979969504 | 11703578971878882971119868519826492070030597215117467750900777064189023603103125905628224525893613263481556154572871532436409413754394042870500675332721499 | [
[
5.222062739461161,
0,
0
],
[
0,
3.948565368064704,
0
],
[
0,
0,
2.746681166398066
]
] | [
[
0,
1.674191934793074,
0
],
[
1.524352604068056,
3.648479297879283,
0
],
[
3.6977073959319435,
3.648479297879283,
0
]
] | [
true,
true,
true
] | AlP2 | AlP2 | A2B | [
"Al",
"P"
] | [
0.3333333333333333,
0.6666666666666666
] | [
13,
15,
15
] | 3 | 2 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_60725"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7763/MD_1253775585933513622427763.json | null | {"bulk_modulus_kv": 75.38, "crys": "orthorhombic", "density": 2.607, "dimensionality": "2D-bulk", "ehull": 0.5705, "elastic_tensor": [[67.7, 54.0, 76.4, 0.0, 0.0, -0.0], [54.0, 99.7, 50.9, 0.0, -0.0, 0.0], [76.4, 50.9, 148.4, 0.0, 0.0, -0.0], [0.0, 0.0, 0.0, 1.3, 0.0, 0.0], [0.0, -0.0, 0.0, 0.0, 4.0, 0.0], [-0.0, 0.0, ... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000077360999134702543194 | 10000773609991347025431943981951486005645955738566254142588452366156966428068152862870937628376416558219563163967677396073755770106961539939926219270887067 | 2025-04-16T21:43:25 | DS_t02h9eraswtv_0 | 1 | VASP | DFT-OptB88vdW | -0.93468 | [] | [] | null | 0 | unknown | 1.09648 | null | null | null | null | null | CO_7964534312085040703766173 | 7964534312085040703766173293504139854387037724334962861927751920982710452845125656875833613617799235037625008943099576724245400170726493803808337481488123 | 11527077224339067077348278758416388333215898101283933486589717473722289485022303984744047455996499889435337731322285886468010862274756206752548290124258918 | [
[
1.8249252631465318,
-3.160863555707379,
0
],
[
1.8249252631465318,
3.160863555707379,
0
],
[
0,
0,
13.755546058078139
]
] | [
[
0,
0,
6.877775
],
[
1.82493,
1.0536221072399798,
3.937838007118337
],
[
1.82493,
-1.0536221072399798,
9.817711992881668
],
[
0,
0,
0
]
] | [
true,
true,
true
] | KrPr3 | KrPr3 | A3B | [
"Kr",
"Pr"
] | [
0.25,
0.75
] | [
59,
59,
59,
36
] | 4 | 2 | 0 | [
0,
0,
0
] | [
"jdft_3d-12-12-2022_65878"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8330/MD_1577672542698596427708330.json | null | {"crys": "trigonal", "density": 5.3, "ehull": 0.2839, "formula": "Pr3Kr", "jid": "JVASP-132585", "kpoint_length_unit": 60, "magmom_oszicar": 0.0, "magmom_outcar": 0.0, "nat": 4, "reference": "JVASP-969", "search": "-Kr-Pr", "spg": "164", "spg_number": "164", "spg_symbol": "P-3m1", "typ": "bulk", "xml_data_link": "<a hr... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |