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_1001736901526628269355107 | 10017369015266282693551071127682937802120848685443477218245147831796461241406461783623086644622258861421862848587407835189296190470832322845897204962475801 | 2025-04-16T18:08:08 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -433.554847 | [
[
1.881393,
0.287148,
1.742054
],
[
2.353759,
-0.267957,
-0.234604
],
[
1.053037,
0.72644,
0.922424
],
[
-1.515004,
0.401568,
0.26708
],
[
0.917764,
0.213181,
-0.997185
],
[
-1.728874,
-1.834595,
0.854618
],
[
-0.361... | [
[
0.008187198878634117,
0.0003883675671037728,
-0.000049981377688893555
],
[
0.0003883675671037728,
0.00848748354196299,
-0.0004919358134946516
],
[
-0.000049981377688893555,
-0.0004919358134946516,
0.00793459045712893
]
] | null | null | null | null | null | null | 3.900435 | 1.887156 | null | CO_6739702009182857604360731 | 6739702009182857604360731446542604266180472182181185371739892107076861367060839190479452646094092575715111197243068464301267278052064983363819670827582000 | 3368132987439768227504202162247663910663200022381991482128201141258166614274783651702418761687624560837153278313149264246456862323556026304399755102100997 | [
[
8.45987987518,
0,
0
],
[
0,
8.45987987518,
0
],
[
0,
0,
8.45987987518
]
] | [
[
7.04067,
4.93312,
3.30745
],
[
8.19228,
6.45615,
4.8759
],
[
7.09475,
4.84167,
6.06318
],
[
0.40049,
6.2564,
7.48148
],
[
7.18576,
4.89594,
0.37356
],
[
0.25369,
6.51102,
1.78207
],
[
7.20314,
7.64038,
3.20... | [
true,
true,
true
] | Fe54 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"EOS_001_Jun2020_config_8_7",
"EOS_100_config_8_7",
"EOS_100_config_8_21"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0792/MD_9905839166568179039640792.json | null | {"spins": [[1.756, 1.0, 0.0, 0.0], [2.382, 1.0, 0.0, 0.0], [2.032, 1.0, 0.0, 0.0], [2.462, 1.0, 0.0, 0.0], [2.037, 1.0, 0.0, 0.0], [2.065, 1.0, 0.0, 0.0], [2.277, 1.0, 0.0, 0.0], [2.49, 1.0, 0.0, 0.0], [2.303, 1.0, 0.0, 0.0], [2.419, 1.0, 0.0, 0.0], [2.372, 1.0, 0.0, 0.0], [2.326, 1.0, 0.0, 0.0], [2.291, 1.0, 0.0, 0.0]... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002216590711883297591091 | 10022165907118832975910916630477003613614923713147638604482200139226522984335779587860747611753351383861391791985785865436582937143111358756797140521174867 | 2025-04-16T21:43:16 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -16.158228 | [
[
-0.004743,
-0.75075,
-0.451061
],
[
0.004743,
0.75075,
0.451061
]
] | [
[
-0.014231816626344792,
0.000003227190211287846,
0.000001583003582946802
],
[
0.000003227190211287846,
-0.014983875173398683,
0.00009338773233049038
],
[
0.000001583003582946802,
0.00009338773233049038,
-0.011368868904148647
]
] | null | null | null | null | null | null | 0.875845 | 0.875845 | null | CO_2641004939803853454985905 | 2641004939803853454985905010059784458119211587475796976689901496162681713196187851961450103441772130355523105634089275410463018382838447616094207651054888 | 5660119957924549541079424210566924690624796131049318870958186286900050261114297489687744559560008171931294991076978175196757404690946825954767042314009610 | [
[
3.07725763321,
0,
0
],
[
0,
3.05330657959,
0
],
[
0,
0,
2.84792613983
]
] | [
[
0,
0,
0
],
[
1.53783,
1.38129,
1.32658
]
] | [
true,
true,
true
] | Fe2 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"CCMC-bcc-hcp-elastic_Jun2020_config_493"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5767/MD_2772832987763477002845767.json | null | {"spins": [[2.621, 1.0, 0.0, 0.0], [2.621, 1.0, 0.0, 0.0]], "hash": "2772832987763477002845767530133022408885027255109176685027631436409515719035633380786966517449864169404887666000212875755104461565163739361469317128456053", "id": "MD_2772832987763477002845767"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001399946111396676921653 | 10013999461113966769216538099181393609433777245831709213383622783732005694701043929188689965254324274977459010775200346044007800250078923225440376271796139 | 2025-04-16T17:36:02 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -13.8711 | [
[
1.487857,
0.327412,
-0.008673
],
[
-1.487857,
-0.327412,
0.008673
]
] | [
[
-0.014482154381306123,
0.0010678854273789688,
-0.00003766635090397644
],
[
0.0010678854273789688,
0.08114596750290118,
0.00000815027103294004
],
[
-0.00003766635090397644,
0.00000815027103294004,
0.024265125141247693
]
] | null | null | null | null | null | null | 1.52348 | 1.52348 | null | CO_6302582419558308262096856 | 6302582419558308262096856837418852031294900418005265212485312195992717696488885337000060471971074583053447923881424493313226651121310265117696336752498552 | 4962009232522067663028204681381310178407005354591086988174611087765708124059477996645959941317329171613024184504967690960317542520925148540749665267264336 | [
[
2.66933202744,
0,
0
],
[
0,
1.95113670826,
0
],
[
0,
0,
4.18602514267
]
] | [
[
0,
0,
0
],
[
2.00363,
1.6448,
2.09229
]
] | [
true,
true,
true
] | Fe2 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"CCMC-bcc-hcp-elastic_Jun2020_config_975"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9903/MD_7258195375496961268359903.json | null | {"spins": [[1.169, 1.0, 0.0, 0.0], [1.169, 1.0, 0.0, 0.0]], "hash": "7258195375496961268359903401222574272884591305393471564745343429832422310779901219876672387744354275332930363951775993291547137583108958557917571279535983", "id": "MD_7258195375496961268359903"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4910911750195230438808776 | 4910911750195230438808776986147921441449050175486537858556429567402203701459803995641899445844327505925852611962313421715563752621116590895817922266355903 | 2025-04-16T18:07:18 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -409.198578 | [
[
0.499727,
-1.752029,
2.141825
],
[
-2.693894,
-3.395768,
0.181044
],
[
-0.364046,
-1.131901,
3.044107
],
[
-0.877858,
-2.065107,
-0.970841
],
[
0.453729,
-2.108745,
-2.83612
],
[
1.781144,
-1.431121,
-0.070034
],
[
... | [
[
0.061655855043053404,
0.0007990083479301509,
-0.0007581923627879216
],
[
0.0007990083479301509,
0.06103459205932387,
-0.0006480404760194088
],
[
-0.0007581923627879216,
-0.0006480404760194088,
0.06062676052818742
]
] | null | null | null | null | null | null | 5.978901 | 2.687875 | null | CO_1150819533280277953075925 | 11508195332802779530759257663489213370699017211730944259263999147174594064485828642614623574839581273622264734446198823578838141738487327019802826097943923 | 10133402412811655221860125599471772066554892591494146590853273053361227273921827149418371613636046812895778205505157307170780372002792225156057697519871136 | [
[
7.89359998703,
0,
0
],
[
0,
7.89359998703,
0
],
[
0,
0,
7.89359998703
]
] | [
[
3.63395,
0.20465,
4.52904
],
[
4.99813,
1.52555,
5.95813
],
[
3.717,
0.1336,
7.27729
],
[
4.84263,
1.68035,
0.85908
],
[
3.62221,
0.266,
2.33774
],
[
4.89969,
1.67253,
3.43811
],
[
3.58916,
2.87601,
4.68618... | [
true,
true,
true
] | Fe54 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"EOS_001_Jun2020_config_7_41"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7203/MD_3571920667341838465387203.json | null | {"spins": [[1.26715981628, -0.007102497952, -0.014204995904, 0.999873878354], [1.06804681545, -0.00749030836874, -0.00561773127656, 0.999956167227], [1.59623118626, -0.00187942700645, -0.016914843058, 0.999855167431], [1.37552826216, 0.00218098026957, -0.0276257500812, 0.999615956884], [0.955290008322, 0.00523401266259... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4915603577162283004710434 | 4915603577162283004710434912544456743869707200993603028323331912312959298323785299672471706423066798985132626899127248014710513108711995005927537627919563 | 2025-04-16T19:57:19 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -15.394936 | [
[
1.837712,
0.553641,
2.290888
],
[
-1.837712,
-0.553641,
-2.290888
]
] | [
[
0.05376957506326099,
0.002086569345464562,
0.007134690215508878
],
[
0.002086569345464562,
0.0501034490669845,
0.002247130029506694
],
[
0.007134690215508878,
0.002247130029506694,
0.04624956092172344
]
] | null | null | null | null | null | null | 2.988624 | 2.988624 | null | CO_4390104948755030873883430 | 4390104948755030873883430277701154466296004137606341543957209826324267255533551681170048170897840898120779730010637301762109884376496642733717391603500125 | 9969391677783744652683257948867815339893754005197744311206180373011830425730618583363054626340954016009204314829223636219481727547058474140010726259784190 | [
[
2.41381287575,
0,
0
],
[
0,
2.76788830757,
0
],
[
0,
0,
2.7857503891
]
] | [
[
0,
0,
0
],
[
1.42534,
1.4255,
1.55948
]
] | [
true,
true,
true
] | Fe2 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"CCMC-bcc-hcp-elastic_Jun2020_config_337"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8795/MD_1321633725084466988278795.json | null | {"spins": [[1.21, 1.0, 0.0, 0.0], [1.21, 0.999173553719, 0.0, 0.0]], "hash": "13216337250844669882787954027510543243378833083431587536018019431715969578393529723414694330843398728983808983356898478054665569895675328442610062759425185", "id": "MD_1321633725084466988278795"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4926575282816431498257508 | 4926575282816431498257508277596237590517090373952663866419280622414117221565626996515755448957300731919767941681911494125973533040854180113699225104482357 | 2025-04-16T19:57:50 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -15.581514 | [
[
1.009105,
-0.614735,
0.540048
],
[
-1.009105,
0.614735,
-0.540048
]
] | [
[
-0.01370246781145808,
-0.0012989746515660553,
0.0020314313573018775
],
[
-0.0012989746515660553,
-0.008128439888263735,
-0.000880369734042021
],
[
0.0020314313573018775,
-0.000880369734042021,
-0.013409528560508649
]
] | null | null | null | null | null | null | 1.29917 | 1.29917 | null | CO_8100040146359179868875347 | 8100040146359179868875347792831879665175906034152586635378724524570545801428120749081992683531655189349350850622274079198253670783448144388339992397364758 | 5334698724937488323744479921330425955899751085393216858695670763832393310800662792255040657808507514553051747775856178493818327032560328851839292518607006 | [
[
2.67737317085,
0,
0
],
[
0,
3.62952446938,
0
],
[
0,
0,
2.91671824455
]
] | [
[
0,
0,
0
],
[
1.8365,
1.6979,
1.61233
]
] | [
true,
true,
true
] | Fe2 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"CCMC-bcc-hcp-elastic_Jun2020_config_645"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8117/MD_1439535682568229925668117.json | null | {"spins": [[2.61500095602, 0.999999634408, 0.000382409038015, 0.000764818076029], [2.61500095602, 0.99961722537, 0.000382409038015, 0.000764818076029]], "hash": "1439535682568229925668117740224678884484683116815590915645602868747752072615641635991020266766913996754419923866289090595373838194485479762505779602689229", "... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1003222866789313075146902 | 10032228667893130751469028628642558407272995318483878745700630701640086527454460160788215721245769923370564154655878565674310998451602865829266013147718242 | 2025-04-16T21:13:40 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -435.585196 | [
[
-0.774757,
1.076807,
1.869219
],
[
-1.479423,
-0.256824,
1.219247
],
[
1.18639,
2.670267,
0.220781
],
[
-0.170765,
-1.297194,
-1.067885
],
[
-0.995453,
-1.647741,
-0.489963
],
[
1.57794,
0.160537,
-0.592972
],
[
-0... | [
[
0.00593252006775202,
0.000472047876809388,
0.00010017129477194776
],
[
0.000472047876809388,
0.006378428134716493,
0.0001791637767741168
],
[
0.00010017129477194776,
0.0001791637767741168,
0.005884216484279782
]
] | null | null | null | null | null | null | 2.930289 | 1.691083 | null | CO_4254713836525135031411839 | 4254713836525135031411839041800852219486540342333160819065091382472457310081433701696873144233859043038782997237363212442015563557284501125309147422233587 | 5700296819270671396811016371283531613906265964218808888933877736147196267586251981015815632334010291402039988839996534668465000628496771580971542627488072 | [
[
8.47704029083,
0,
0
],
[
0,
8.47704029083,
0
],
[
0,
0,
8.47704029083
]
] | [
[
7.061,
3.71605,
4.47769
],
[
0.1028,
5.11636,
5.83999
],
[
6.9648,
3.60638,
7.42927
],
[
8.40664,
5.35097,
0.21638
],
[
7.18152,
3.9946,
1.68947
],
[
8.16866,
5.22035,
3.37625
],
[
7.07842,
6.77697,
4.8978
... | [
true,
true,
true
] | Fe54 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"EOS_100_config_10_20",
"EOS_001_Jun2020_config_10_6",
"EOS_100_config_10_6"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2834/MD_1002038014927316326812834.json | null | {"spins": [[1.68006577252, -0.00297607396197, 0.00833300709352, 0.999960851222], [1.81504683135, -0.000550949971498, 0.00716234962947, 0.999974198268], [2.07102559134, -0.0043456730026, -0.00241426277922, 0.999987643154], [2.08015023496, 0.00961469016222, 0.00721101762167, 0.999927776871], [2.00309685238, 0.00399381587... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4936403154181901266934311 | 4936403154181901266934311378078225433840494158570349089962893977246118162850288630276257497031120241068615755556392769977297874728983036265268281807299243 | 2025-04-16T16:31:50 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -1,051.010604 | [
[
-0.59304,
0.346423,
-1.59602
],
[
0.429785,
0.43676,
-0.164122
],
[
-0.243627,
0.518058,
0.604811
],
[
-0.767998,
-0.728367,
-1.173838
],
[
0.017402,
-0.664358,
-0.184361
],
[
-0.64597,
0.886944,
0.763561
],
[
0.96... | [
[
-0.002773334380553357,
-0.00007796357275990529,
0.00005500528127549119
],
[
-0.00007796357275990529,
-0.002725470280928318,
0.000021112459326182172
],
[
0.00005500528127549119,
0.000021112459326182172,
-0.0027150398642881504
]
] | null | null | null | null | null | null | 1.814047 | 0.830234 | null | CO_4321935175800777439372963 | 4321935175800777439372963554766010227761868519440683218302194843597865815985086120390015987006711157541076487630624352508236756437854348683315127785936378 | 8386574536763775902132629053472345535454079055181651286984396962729165136338941891873807993001437558547641085602066824841317822147583531531358631716786218 | [
[
11.4211997986,
0,
0
],
[
0,
11.4211997986,
0
],
[
0,
0,
11.4211997986
]
] | [
[
0.06057,
11.40786,
0.12737
],
[
1.39133,
1.36624,
1.50317
],
[
2.91126,
11.34691,
11.3746
],
[
4.35983,
1.46236,
1.59258
],
[
5.68861,
0.10059,
0.022
],
[
7.16309,
1.37525,
1.37466
],
[
8.47955,
0.08218,
11... | [
true,
true,
true
] | Fe128 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 128 | 1 | 0 | [
0,
0,
0
] | [
"MD-bcc_Te300K_config_4"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0350/MD_7675070148624864637540350.json | null | {"spins": [[2.158, 1.0, 0.0, 0.0], [2.257, 1.0, 0.0, 0.0], [2.365, 1.0, 0.0, 0.0], [2.242, 1.0, 0.0, 0.0], [2.247, 1.0, 0.0, 0.0], [2.188, 1.0, 0.0, 0.0], [2.264, 1.0, 0.0, 0.0], [2.358, 1.0, 0.0, 0.0], [2.256, 1.0, 0.0, 0.0], [2.189, 1.0, 0.0, 0.0], [2.266, 1.0, 0.0, 0.0], [2.112, 1.0, 0.0, 0.0], [2.203, 1.0, 0.0, 0.0... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1005940383731949805778348 | 10059403837319498057783480239268531185057037310781262584702687789742879311943123057188196102193127967546066040917210075167229104094105001741314886899647256 | 2025-04-16T16:08:40 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -434.686863 | [
[
-3.358467,
-0.450383,
0.836693
],
[
1.277195,
-0.705687,
0.059559
],
[
-1.640276,
-0.790328,
-1.557993
],
[
-0.262356,
1.792324,
0.177765
],
[
1.73712,
-1.581715,
0.130631
],
[
1.95167,
1.695623,
-0.92391
],
[
-0.2... | [
[
0.0036552147326034926,
0.00032773516911807876,
-0.000048912828727078615
],
[
0.00032773516911807876,
0.004044433691944582,
-0.0002802329973672026
],
[
-0.000048912828727078615,
-0.0002802329973672026,
0.0037179919841101197
]
] | null | null | null | null | null | null | 3.490301 | 1.937246 | null | CO_7461018713025471648658841 | 7461018713025471648658841609759173147982502171901738339611515212979232181282836833070895215109738097011311039916582582994470526901421639819781194712025685 | 10535474650772674882378030708316704469145483700664517387836250321708445814706906742649792340357592747934450766305008976864047766577514484594608008169570048 | [
[
8.54568004608,
0,
0
],
[
0,
8.54568004608,
0
],
[
0,
0,
8.54568004608
]
] | [
[
1.10846,
1.8358,
5.96844
],
[
2.14493,
3.34498,
7.42656
],
[
0.92588,
1.918,
0.48152
],
[
2.39111,
3.05788,
1.95115
],
[
0.63121,
2.01521,
3.20042
],
[
2.09195,
3.21731,
4.69477
],
[
0.81035,
4.95649,
6.160... | [
true,
true,
true
] | Fe54 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"EOS_100_config_3_2",
"EOS_001_Jun2020_config_3_2",
"EOS_100_config_3_16"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6375/MD_1248588021753098049196375.json | null | {"spins": [[2.02801010846, 0.00246547094571, -0.00197237675657, 0.999995015579], [2.32603482347, 0.00386924559735, 0.00386924559735, 0.999985028826], [2.30500629066, 0.000867676590776, -0.00216919147694, 0.999997270869], [1.95700868675, 0.00153295180564, -0.00255491967607, 0.999995561212], [1.81707980012, 0.00715433631... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1004920699459139806614223 | 10049206994591398066142235589935231862786028426126993542096325903571816047784961251003260642023033542620911725615049126913655206996380768986898420682849614 | 2025-04-16T20:28:56 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -14.677812 | [
[
-0.187209,
0.163042,
-0.061739
],
[
0.187209,
-0.163042,
0.061739
]
] | [
[
-0.02191685695250522,
-0.00006569163262667425,
0.0000789476718844155
],
[
-0.00006569163262667425,
-0.021095199675249757,
-0.00004835184052212578
],
[
0.0000789476718844155,
-0.00004835184052212578,
-0.021703526322677066
]
] | null | null | null | null | null | null | 0.255816 | 0.255816 | null | CO_1074033594976321592093917 | 10740335949763215920939170863858762816280573638718650816025745500710695880328042151560049906153371562397088548622767912931241675795332053423594065572425126 | 730609098901378860360891413772796590584849248379380739136814123467970430499395764273291222877231400326871314551257518392905861238222356407644104057398087 | [
[
3.59352135658,
0,
0
],
[
0,
3.26141691208,
0
],
[
0,
0,
3.10803246498
]
] | [
[
0,
0,
0
],
[
1.53966,
1.84981,
1.48137
]
] | [
true,
true,
true
] | Fe2 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"CCMC-bcc-hcp-elastic_Jun2020_config_604"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3914/MD_3330472422012083471113914.json | null | {"spins": [[2.92800153688, 0.999999475108, 0.0, -0.00102458962614], [2.92800153688, 0.999999475108, 0.0, -0.00102458962614]], "hash": "3330472422012083471113914295240853314488990368499495330203835852321144882388740531591370267032973171798184841895613349724928963113785467253841942234940840", "id": "MD_333047242201208347... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1005451538671490438360576 | 10054515386714904383605764044552925410097041193057227456690826540892859633301534871730530355058198319883132363634654734066939754146860635336711742539194122 | 2025-04-16T21:52:07 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -14.747632 | [
[
-2.596339,
0.289673,
2.222417
],
[
2.596339,
-0.289673,
-2.222417
]
] | [
[
-0.012977506459649568,
-0.0004961927746812368,
-0.006652722068015286
],
[
-0.0004961927746812368,
0.047985094698571124,
0.0015390310697020499
],
[
-0.006652722068015286,
0.0015390310697020499,
0.040691885244576995
]
] | null | null | null | null | null | null | 3.429872 | 3.429872 | null | CO_7693604110834870672517153 | 769360411083487067251715336682752650564065923354831455358212872039367995414015463722118433816822560545503774497936746420987832037629267282310867175351027 | 10349235945374455998428696455768485238105255178681186510842785102205741825111580044807996675217323755600259199379590639944563641390799418619886864286828312 | [
[
2.64022088051,
0,
0
],
[
0,
2.25862002373,
0
],
[
0,
0,
3.61631035805
]
] | [
[
0,
0,
0
],
[
0.54455,
1.18657,
1.93389
]
] | [
true,
true,
true
] | Fe2 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"CCMC-bcc-hcp-elastic_Jun2020_config_1194"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6537/MD_1151100823004472258146537.json | null | {"spins": [[1.106, 1.0, 0.0, 0.0], [1.106, 0.999095840868, 0.0, 0.0]], "hash": "11511008230044722581465375312793653211448990683461284073896006712692859300892160891540330670274050896348167484039911497223956471371163095199013835610497736", "id": "MD_1151100823004472258146537"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1005631877269293150615118 | 10056318772692931506151181839058009626556291109498336457971798664651889041204547876220921386380775532104676179387363463435813400261256280568689790611666493 | 2025-04-17T18:37:27 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -430.351884 | [
[
-0.427109,
0.638093,
-0.536949
],
[
-0.917126,
-0.952353,
-0.73495
],
[
-1.326,
0.924108,
1.61195
],
[
-0.566199,
1.021191,
-1.465943
],
[
1.393998,
0.191138,
-1.814585
],
[
-0.425258,
-0.655924,
0.33229
],
[
0.064... | [
[
0.015758701568936533,
-0.0002768524186759123,
-0.00019448797531279016
],
[
-0.0002768524186759123,
0.01491048050918357,
-0.0005824884441441975
],
[
-0.00019448797531279016,
-0.0005824884441441975,
0.014806891581199882
]
] | null | null | null | null | null | null | 3.4201 | 1.896619 | null | CO_6684717350865002697238015 | 6684717350865002697238015852646001187568763639939463402953752309351886037176158892402134877014347162992802508845752962687232368818761834644545099702000290 | 1245185326113903932209853652976739229979443494640522167433267040948301569643124902824018573710067638443774241625166280059838078485396353121451922248777323 | [
[
8.33975982666,
0,
0
],
[
0,
8.33975982666,
0
],
[
0,
0,
8.33975982666
]
] | [
[
3.3766,
4.82264,
4.83671
],
[
4.94769,
6.30085,
6.11089
],
[
3.52592,
4.76217,
7.09393
],
[
4.89241,
6.00324,
0.61206
],
[
3.29285,
4.82113,
2.11795
],
[
4.80019,
6.11151,
3.26204
],
[
3.41503,
7.25302,
4.7... | [
true,
true,
true
] | Fe54 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"EOS_100_config_6_27",
"EOS_001_Jun2020_config_6_14"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2028/MD_6307476861811900313162028.json | null | {"spins": [[1.43622874223, -0.0167104300968, -0.0062664112863, -0.999840734125], [1.20806787889, 0.0066221444505, -0.00827768056312, 0.999943812025], [1.11702730495, 0.00447616631917, -0.005371399583, 0.999975555702], [2.23803798002, 0.00491501935991, 0.00312773959267, 0.999983029771], [1.34543115766, -0.0252707095465,... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1003211360724209396769714 | 1003211360724209396769714035119251750033692958827473282049217748053725483714533978135513953347736453217192845524039625988922784563071425081652438692750090 | 2025-04-16T16:32:54 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -435.318455 | [
[
0.061719,
0.75471,
0.185037
],
[
1.047123,
1.044168,
0.686104
],
[
-2.368191,
-1.27787,
-0.406673
],
[
-1.754503,
1.157195,
-0.353637
],
[
1.760644,
0.776475,
0.764902
],
[
0.619459,
-1.188614,
1.206479
],
[
-0.605... | [
[
0.00630304889932472,
-0.00005377817343547146,
0.0001221868503174703
],
[
-0.00005377817343547146,
0.007343076221189532,
-0.000564250726218511
],
[
0.0001221868503174703,
-0.000564250726218511,
0.007267045515624265
]
] | null | null | null | null | null | null | 3.182816 | 1.696961 | null | CO_2895366418436252189729697 | 2895366418436252189729697646191680812942439403584526346790652012989854422810886776671354542616812082180171708132935758698490676480207734014209785961232081 | 9515415668197431822617188198818664280156212975366480598356284317711417349168742488297668247630204826661475006151485478764242368332589701142398585697558596 | [
[
8.45987987518,
0,
0
],
[
0,
8.45987987518,
0
],
[
0,
0,
8.45987987518
]
] | [
[
4.96293,
4.56255,
7.53304
],
[
6.47282,
5.8257,
0.38158
],
[
5.39858,
4.81743,
2.11697
],
[
6.77994,
5.91508,
3.49677
],
[
4.80021,
4.68662,
4.77472
],
[
6.35501,
6.14095,
6.06032
],
[
5.09693,
7.3746,
7.84... | [
true,
true,
true
] | Fe54 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"EOS_100_config_1_7",
"EOS_100_config_1_21",
"EOS_001_Jun2020_config_1_7"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0500/MD_1209301351344625748310500.json | null | {"spins": [[2.18609697864, -0.00823385246671, 0.0045743624815, 0.999955638457], [1.99602504994, -0.00300597429886, 0.00400796573181, 0.999987450086], [1.5950015674, -0.00125391726308, 0.00062695863154, 0.999999017307], [1.99400200602, -0.00100300801803, -0.00100300801803, 0.999998993974], [2.11502955062, 0.005200872960... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1003545991046401371266838 | 1003545991046401371266838288398782752859609111779648214455616420243594376782925083377682514385898487285840438605205483813053469425740236740418451781014466 | 2025-04-16T18:26:37 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -13.443622 | [
[
1.109851,
0.046374,
1.68611
],
[
-1.109851,
-0.046374,
-1.68611
]
] | [
[
-0.01600523649602005,
0.0001706981114508346,
0.003690224360564505
],
[
0.0001706981114508346,
0.10846181544132512,
0.0003502979251400146
],
[
0.003690224360564505,
0.0003502979251400146,
0.025052382897530017
]
] | null | null | null | null | null | null | 2.01913 | 2.01913 | null | CO_2064775041654288355238704 | 2064775041654288355238704085608541426301715182236336273571059254387032354303133103139231054067971344538567674585860986414282130835575419321759022658312407 | 9005787482750861914512970803736732076424934193700010576189003301450756794879377385898764434416996091376194912303290208961039611853022762013346435281623873 | [
[
2.64816069603,
0,
0
],
[
0,
1.9180316925,
0
],
[
0,
0,
4.3434176445
]
] | [
[
0,
0,
0
],
[
2.25503,
1.01616,
2.30143
]
] | [
true,
true,
true
] | Fe2 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"CCMC-bcc-hcp-elastic_Jun2020_config_1341"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8098/MD_9344176002936328126078098.json | null | {"spins": [[1.43000174825, 0.999998777449, 0.00139859968874, -0.00069929984437], [1.43000174825, 0.999998777449, 0.00139859968874, -0.00069929984437]], "hash": "9344176002936328126078098700451521630216083679680960973335081695803216862834532865027563416900862847397653239378629108723394664694313642151485742860054979", "i... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1003800319897854517929113 | 10038003198978545179291132301557408349177348407907280748440397817896884197790304533608559144766602378924323101688396858702787116899885781398531664964830108 | 2025-04-16T20:58:52 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -14.752601 | [
[
-0.806042,
0.760517,
2.303236
],
[
0.806042,
-0.760517,
-2.303236
]
] | [
[
0.04627556199254992,
-0.001318868620382555,
-0.005689262311395749
],
[
-0.001318868620382555,
0.024121148509439538,
0.004092340016488274
],
[
-0.005689262311395749,
0.004092340016488274,
0.005176104598479633
]
] | null | null | null | null | null | null | 2.555971 | 2.555971 | null | CO_1159231492879524986954383 | 1159231492879524986954383953389624723134759767531843054545040330072417219436078257449703510821586150759165867199715120303395938084859419303588802949445932 | 3600399845672341975998528759113396598886063275364034740728174877208818260266181903125244428281745543103832355663189457259403579559202977995890879827462898 | [
[
2.16732144356,
0,
0
],
[
0,
2.27333927155,
0
],
[
0,
0,
4.7103061676
]
] | [
[
0,
0,
0
],
[
0.49201,
1.60686,
2.72885
]
] | [
true,
true,
true
] | Fe2 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"CCMC-bcc-hcp-elastic_Jun2020_config_1204"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5022/MD_1316501572262750328115022.json | null | {"spins": [[2.12700023507, 0.999999889482, -0.000470145693221, 0.0], [2.12700023507, 0.999999889482, -0.000470145693221, 0.0]], "hash": "13165015722627503281150227403164075127760436666988046137658464389401323036694873069094350904446894940385545509177738454522675911075763133272690841129357032", "id": "MD_131650157226275... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1003993460322227258884442 | 10039934603222272588844427270071241544241957984745081342783134473884635269892313898955534186487233335618048262166559013874162625730458533115170239226470444 | 2025-04-16T21:37:17 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -15.946873 | [
[
-0.997126,
0.041268,
-1.256875
],
[
0.997126,
-0.041268,
1.256875
]
] | [
[
-0.011642894838473953,
-0.0000901277962639211,
0.0009512929479164198
],
[
-0.0000901277962639211,
-0.005998058311898692,
-0.00008771494376950029
],
[
0.0009512929479164198,
-0.00008771494376950029,
-0.01302177540905792
]
] | null | null | null | null | null | null | 1.604898 | 1.604898 | null | CO_4545049604847230071185635 | 4545049604847230071185635698517806753941455753270250464867492941218701472448030340629668252903596837694193370586476180227901750973197850937612533858511239 | 10766418481160726184390125680491230233567138801847487706133661425016623661315087402424103034995519934382758692874512248225043860314799660588396847867118568 | [
[
3.07423949242,
0,
0
],
[
0,
2.79388427734,
0
],
[
0,
0,
3.07622790337
]
] | [
[
0,
0,
0
],
[
1.32279,
1.40427,
1.26727
]
] | [
true,
true,
true
] | Fe2 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"CCMC-bcc-hcp-elastic_Jun2020_config_599"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6930/MD_5458419982786969514616930.json | null | {"spins": [[2.441, 1.0, 0.0, 0.0], [2.441, 1.0, 0.0, 0.0]], "hash": "5458419982786969514616930251043184702269672641872328766289731841624464203178938413159218807467337574957217520200968699243197179027934004782143600045676347", "id": "MD_5458419982786969514616930"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1004286509211304104744796 | 10042865092113041047447969256027924122700310798062875208271048841923998730800297175172811078047297303988435256093445441756343932705036330180867759948030197 | 2025-04-16T15:44:18 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -15.848898 | [
[
1.327066,
-1.636861,
-0.712309
],
[
-1.327066,
1.636861,
0.712309
]
] | [
[
0.008275099956738901,
-0.0019663239796720664,
-0.0021890699046266597
],
[
-0.0019663239796720664,
0.00562700554664149,
0.0014465464335909
],
[
-0.0021890699046266597,
0.0014465464335909,
0.008824557311967511
]
] | null | null | null | null | null | null | 2.224366 | 2.224366 | null | CO_1244376539581940067586750 | 12443765395819400675867505922338374724016261161668732223404007316120491240294637533937110582818145494259335610037399355319524369083071060798006040449353966 | 232251129593553845333901268370950133617472704880069268352317493597930759116864029042602593799423508316244148638209900700252488228141435382562192300827266 | [
[
2.7130959034,
0,
0
],
[
0,
2.59313392639,
0
],
[
0,
0,
3.21471714973
]
] | [
[
0,
0,
0
],
[
1.53947,
0.92766,
1.52426
]
] | [
true,
true,
true
] | Fe2 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"CCMC-bcc-hcp-elastic_Jun2020_config_531"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1233/MD_3739207203586016039851233.json | null | {"spins": [[1.93300025867, 0.999999866185, -0.00051733050501, 0.0], [1.93300025867, 1.00051719669, -0.00051733050501, 0.0]], "hash": "373920720358601603985123323056561908113215357723499983897389632098512188112436239182567141537145217226677854351450022545153592175735108562765292180280495", "id": "MD_37392072035860160398... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1004212716217207551840661 | 10042127162172075518406619336416544731574690684481386626813399508165970612606113082890635989760300696167702872982703167715434111476896641020873418384782453 | 2025-04-16T21:09:01 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -434.656804 | [
[
1.350792,
0.237138,
1.340821
],
[
1.688408,
-0.207049,
-0.191601
],
[
0.873281,
0.450231,
0.730261
],
[
-1.142848,
0.311797,
0.236323
],
[
0.549622,
0.29545,
-0.674325
],
[
-1.287679,
-1.388439,
0.597328
],
[
-0.26... | [
[
-0.003406670244085339,
0.00026109218322217575,
-0.00001478303019349613
],
[
0.00026109218322217575,
-0.0029731633772091546,
-0.00033160693563859045
],
[
-0.00001478303019349613,
-0.00033160693563859045,
-0.003477422834819061
]
] | null | null | null | null | null | null | 3.142684 | 1.410623 | null | CO_8812033426393284473038463 | 8812033426393284473038463963963820373673385438892697498979586945331668762050549012530363105295598133716235157422110791844309198339715164967331694728366217 | 8594185788585293761596137527854727643138815014835204214537475264923032481812577960253605445351884516492747017914481714787696806063304997217650486071740163 | [
[
8.73443984985,
0,
0
],
[
0,
8.73443984985,
0
],
[
0,
0,
8.73443984985
]
] | [
[
7.26917,
5.09323,
3.41479
],
[
8.45816,
6.66568,
5.03414
],
[
7.32501,
4.9988,
6.25995
],
[
0.41348,
6.45945,
7.72428
],
[
7.41897,
5.05484,
0.38568
],
[
0.26193,
6.72234,
1.8399
],
[
7.43691,
7.88834,
3.31... | [
true,
true,
true
] | Fe54 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"EOS_100_config_8_30",
"EOS_001_Jun2020_config_8_50"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9015/MD_1152765128186683957129015.json | null | {"spins": [[2.05600389105, 0.00194552160987, 0.0, 0.999998107471], [2.64508506479, 0.00567089512532, 0.00567089512532, 0.999967840431], [2.39200606187, 0.000836118282426, -0.00209029570607, 0.999997465782], [2.6870096762, 0.00223296553531, 0.00148864369021, 0.999996398896], [2.3520136054, 0.0, 0.00340134086879, 0.99999... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1004821198476407977942476 | 10048211984764079779424763389109198383104565147142407440941022678383309610433716802060270624452855377935503775288622688769680681473949783649512083066485533 | 2025-04-16T20:42:26 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -434.186047 | [
[
0.222452,
-1.21799,
2.141582
],
[
-1.590445,
-1.888072,
0.415201
],
[
-0.614345,
-0.647441,
1.491915
],
[
0.010444,
-1.677769,
-0.756958
],
[
0.091126,
-1.10086,
-2.067951
],
[
0.666741,
-1.410201,
0.010544
],
[
0.... | [
[
0.006356334161464902,
-0.00003431937980100127,
0.00011308522601530148
],
[
-0.00003431937980100127,
0.007049237320952899,
-0.00019479044360762649
],
[
0.00011308522601530148,
-0.00019479044360762649,
0.006164829505914857
]
] | null | null | null | null | null | null | 3.930147 | 1.828183 | null | CO_1100244232766134012535000 | 1100244232766134012535000452275759694287335168117881517363895191405527276468220370632775416871565188855050357337755047931667048965226108350915959279825040 | 6944391735307166203623114264220680745586388681463765649460669844731418006916281222918240734183094901904549777631865290036025059611963219650816440816948418 | [
[
8.49419975281,
0,
0
],
[
0,
8.49419975281,
0
],
[
0,
0,
8.49419975281
]
] | [
[
3.91044,
0.22022,
4.87364
],
[
5.37842,
1.64162,
6.41147
],
[
3.99982,
0.14376,
7.831
],
[
5.21109,
1.8082,
0.92444
],
[
3.89782,
0.28624,
2.51561
],
[
5.27249,
1.79979,
3.6997
],
[
3.86225,
3.09484,
5.0427... | [
true,
true,
true
] | Fe54 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"EOS_100_config_7_19",
"EOS_100_config_7_5",
"EOS_001_Jun2020_config_7_5"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4188/MD_1069571704620487796904188.json | null | {"spins": [[2.33702909695, -0.0025673621299, 0.00427893688317, 0.999987549598], [1.79903474119, -0.00277926817394, 0.00555853634789, 0.999980688985], [2.35301041222, 0.0, -0.00297491246263, 0.999995574938], [2.38401677846, 0.00167784054044, -0.00335568108088, 0.999992962103], [2.36302391016, -0.0033854926163, -0.002962... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4957752142247037411053748 | 4957752142247037411053748984054890607773398629651236601105526256081663711734090643385942484004695491366285145007964867445448040313686745727120674218758753 | 2025-04-16T16:46:17 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -15.089143 | [
[
-0.392114,
0.704135,
-0.309158
],
[
0.392114,
-0.704135,
0.309158
]
] | [
[
-0.014863085192328877,
-0.0012617434758441083,
0.0004349166621193527
],
[
-0.0012617434758441083,
-0.018323452606944516,
-0.0012629490403582848
],
[
0.0004349166621193527,
-0.0012629490403582848,
-0.016891210079980363
]
] | null | null | null | null | null | null | 0.863214 | 0.863214 | null | CO_1859792387558118563354142 | 1859792387558118563354142799461436110151986857501017579640495808562918283485367794587728940738927196799122379351138651576294976651147294829755403994541364 | 10855888175110408125751022894731435249869028196557179992224404723378467017214034416296474990018255769485324527255356777095630371763857704619818524740306470 | [
[
2.79600095749,
0,
0
],
[
0,
3.3883202076,
0
],
[
0,
0,
3.48743438721
]
] | [
[
0,
0,
0
],
[
1.23746,
2.12845,
1.62963
]
] | [
true,
true,
true
] | Fe2 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"CCMC-bcc-hcp-elastic_Jun2020_config_679"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2663/MD_3900111769591734643882663.json | null | {"spins": [[2.85000017544, 0.999999938443, 0.000350877171383, 0.0], [2.85000017544, 0.999999938443, 0.000350877171383, 0.0]], "hash": "3900111769591734643882663224547800391656147623588574672549469054778258874715006345904251084872708580182651174650249155235467657957698624352335272353495218", "id": "MD_390011176959173464... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4958836141719241065892056 | 495883614171924106589205641721985561030384319854969385248126049162431373786352154116887822329498421339801297581918347066277245766593003972037794677800663 | 2025-04-16T16:07:25 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -410.308554 | [
[
-1.932363,
2.25644,
2.496359
],
[
1.998046,
0.695364,
-2.714636
],
[
0.892637,
-2.697601,
-3.332585
],
[
0.55482,
0.152786,
-0.105161
],
[
2.269961,
1.437644,
0.159405
],
[
0.6137,
2.524537,
-1.496838
],
[
1.203974... | [
[
0.05641869148873639,
-0.0014291066804544396,
0.0003039099742017406
],
[
-0.0014291066804544396,
0.05716696961297134,
0.000348989814394825
],
[
0.0003039099742017406,
0.000348989814394825,
0.05643532121282115
]
] | null | null | null | null | null | null | 5.77669 | 2.869111 | null | CO_1273898182041609742768111 | 12738981820416097427681115721678996668121939110102802565503492321064716711593547868390394476078320210425590299454422809461514764971633988934060380573158553 | 5752441337333561917036519982285978314842798311703405392473951754232070241110212546551192905042161986603989445492305676728732154858318217894842632718207401 | [
[
7.91075992584,
0,
0
],
[
0,
7.91075992584,
0
],
[
0,
0,
7.91075992584
]
] | [
[
4.99797,
4.05988,
7.31252
],
[
6.29172,
5.45366,
0.77655
],
[
4.94349,
4.29333,
2.00946
],
[
6.55463,
5.39229,
3.12166
],
[
4.98006,
4.17031,
4.49609
],
[
6.29309,
5.12199,
5.96243
],
[
5.15885,
6.86422,
7.... | [
true,
true,
true
] | Fe54 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"EOS_001_Jun2020_config_5_40"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9668/MD_3075205294363812463499668.json | null | {"spins": [[1.38601479069, 0.00360746511047, -0.00288597208838, 0.999989328623], [0.764395839863, 0.096808480817, -0.045787794981, 0.994249262445], [0.16015617378, 0.0437073378738, 0.00624390541054, -0.999024865687], [0.843655735475, -0.0675631037676, 0.0414861163485, 0.996852109974], [1.32016059629, -0.0136347047856, ... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4969346314649524263385078 | 4969346314649524263385078259450762041645691995583425186664237608966491078321311294466250935834177862717436535398398746111905839419493581301119996494363416 | 2025-04-16T16:25:53 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -433.598707 | [
[
1.927195,
0.302772,
1.795178
],
[
2.388149,
-0.25627,
-0.233688
],
[
1.075936,
0.745121,
0.939684
],
[
-1.539767,
0.402634,
0.267672
],
[
0.955059,
0.210612,
-1.035665
],
[
-1.769161,
-1.852195,
0.861149
],
[
-0.37... | [
[
0.009343693728671588,
0.00039442296513173534,
-0.00007513191801109571
],
[
0.00039442296513173534,
0.009644287754159568,
-0.0005084750556108726
],
[
-0.00007513191801109571,
-0.0005084750556108726,
0.009107020474425985
]
] | null | null | null | null | null | null | 3.945777 | 1.921493 | null | CO_9537439549850603117000392 | 9537439549850603117000392528758505021990100626022272364154826266729097329128261332219276628689822374442018184455506971051883797523302200268523356407055001 | 9687308521413844292131979414717839055527528252715798734168858356179899706071666372159590557040977661104358080392179767786164578429881038836723832061979631 | [
[
8.44272041321,
0,
0
],
[
0,
8.44272041321,
0
],
[
0,
0,
8.44272041321
]
] | [
[
7.02639,
4.92312,
3.30074
],
[
8.17566,
6.44306,
4.86601
],
[
7.08036,
4.83185,
6.05088
],
[
0.39967,
6.24371,
7.4663
],
[
7.17118,
4.88601,
0.3728
],
[
0.25318,
6.49782,
1.77845
],
[
7.18853,
7.62488,
3.20... | [
true,
true,
true
] | Fe54 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"EOS_100_config_8_8",
"EOS_100_config_8_22",
"EOS_001_Jun2020_config_8_8"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2664/MD_1138609822603970235322664.json | null | {"spins": [[1.7470437888, -0.00171718649482, -0.00686874597929, 0.999974935485], [2.36500718815, 0.00211415847912, 0.00126849508747, 0.999996960622], [2.01803022772, 0.000495532716142, -0.00545085987756, 0.999985021175], [2.44701634649, 0.00326928751885, -0.00163464375942, 0.999993319827], [2.02401111657, 0.00296441059... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4968112846897589940821185 | 496811284689758994082118573620602245365291538992236928850728496400108075456459065351468983749443886395791155559960506620955832587097894981080100601746112 | 2025-04-16T20:28:34 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -12.348479 | [
[
0.466599,
1.436015,
4.107166
],
[
-0.466599,
-1.436015,
-4.107166
]
] | [
[
0.0367508284942898,
0.00008933672533896456,
0.00006679465090983806
],
[
0.00008933672533896456,
0.14218881151775598,
0.0035274292027659324
],
[
0.00006679465090983806,
0.0035274292027659324,
0.13792452732385008
]
] | null | null | null | null | null | null | 4.375919 | 4.375919 | null | CO_7018920079997586132799908 | 7018920079997586132799908204172868799311530493120634772529838259863322341505520775435259117044993969668228354285362211517817479969809033019128943704711777 | 1390338731251685160053494541593532717686374948069917779350692557895310689287897832019231521777407522520373359814817304526325976727636715170277963343939409 | [
[
2.29520988464,
0,
0
],
[
0,
2.01910662651,
0
],
[
0,
0,
3.79264116287
]
] | [
[
0,
0,
0
],
[
2.23629,
1.45532,
2.04026
]
] | [
true,
true,
true
] | Fe2 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"CCMC-bcc-hcp-elastic_Jun2020_config_1025"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1212/MD_2847626908757664479361212.json | null | {"spins": [[0.012, -1.0, 0.0, 0.0], [0.012, -1.0, 0.0, 0.0]], "hash": "284762690875766447936121242917840148947217953399315733583233302999786488730838164638110045655066659357828102644707331534027982598838239887203794688445852", "id": "MD_2847626908757664479361212"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4971733177953382095652732 | 4971733177953382095652732991310007299895846757206563056344677972803141902521428135758082329620161437383838972518995334929397806122889417932786128262796157 | 2025-04-16T16:07:10 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -738.058086 | [
[
2.752272,
0.913946,
-2.520636
],
[
3.500557,
1.170636,
-0.628305
],
[
-0.009199,
1.203037,
2.4015
],
[
2.514607,
3.681501,
0.521651
],
[
-3.458089,
-2.45148,
1.440203
],
[
0.294845,
-0.203845,
-0.188123
],
[
-1.782... | [
[
0.03361863487090641,
-0.0008285795787153456,
0.0016270993240153763
],
[
-0.0008285795787153456,
0.03493071734364841,
0.00020712270505321805
],
[
0.0016270993240153763,
0.00020712270505321805,
0.033517684569471975
]
] | null | null | null | null | null | null | 7.932643 | 3.302142 | null | CO_1507281814714061622657972 | 1507281814714061622657972707733442512765110099063565024732654044050735403676452743056832582415688182067151707127339910896522669301783395862154170738810292 | 6078047456746996679271525213782776565484012823928699855420039265442248390525266365383600358459786821935151524329964013873566334245468271676798788363110510 | [
[
10.0997104645,
0,
0
],
[
0,
10.0997104645,
0
],
[
0,
0,
10.0997104645
]
] | [
[
4.8485,
5.86476,
9.62754
],
[
8.11917,
0.2188,
1.46738
],
[
0.00419,
1.6004,
1.97451
],
[
6.68024,
9.09902,
5.77609
],
[
10.05731,
6.70642,
7.30858
],
[
10.07752,
9.08063,
4.42954
],
[
1.14892,
7.70222,
2.8... | [
true,
true,
true
] | Fe100 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 100 | 1 | 0 | [
0,
0,
0
] | [
"liquid_nonmag_config_19"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7991/MD_2849906467720984600417991.json | null | {"spins": [[1.46900068074, 0.9999995366, 0.000680734878557, -0.000680734878557], [0.406, 1.0, 0.0, 0.0], [0.0960052081921, 0.999945750943, 0.0104161015723, 0.0], [0.155, -1.0, 0.0, 0.0], [1.373, 1.0, 0.0, 0.0], [0.579001727113, 0.999997017085, 0.00172711056491, -0.00172711056491], [0.33900294984, -0.999991298484, 0.002... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4971171525270803593671982 | 4971171525270803593671982821770318392201084517621295122609543060763511116940144938889156964908117486287674704215243170829056771157326408323837873272067446 | 2025-04-16T21:51:00 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -432.743032 | [
[
1.493777,
-0.151993,
-0.343053
],
[
-1.191476,
-0.37035,
-0.18709
],
[
1.199858,
0.02605,
-1.416745
],
[
-1.188508,
0.322127,
-0.591274
],
[
0.583298,
1.124326,
-0.143736
],
[
-0.525093,
-0.43128,
0.387889
],
[
0.9... | [
[
-0.005269062326026296,
0.000051018904261494505,
0.00013311448691809546
],
[
0.000051018904261494505,
-0.006477847136550002,
-0.00010967017800266229
],
[
0.00013311448691809546,
-0.00010967017800266229,
-0.005572130387054091
]
] | null | null | null | null | null | null | 2.605661 | 1.284758 | null | CO_6713849410795441431922191 | 6713849410795441431922191102706510149588216277078985267159355812070880158645495154859674021747642064363323655310643835009757253776454032942389757830420783 | 11116062172066407005469175569010425104944302105433675837307946724116723982056775593592111621595445083756870945683684245695786383294390393590348011566077858 | [
[
8.8374004364,
0,
0
],
[
0,
8.8374004364,
0
],
[
0,
0,
8.8374004364
]
] | [
[
8.48349,
3.16959,
5.95991
],
[
1.26559,
4.77355,
7.58167
],
[
8.27656,
3.30275,
0.50499
],
[
1.37081,
4.57605,
1.8155
],
[
8.40745,
3.08261,
3.23844
],
[
1.35405,
4.75286,
4.40063
],
[
8.47921,
6.1368,
5.79... | [
true,
true,
true
] | Fe54 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"EOS_100_config_4_36"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5000/MD_1310718112328653062565000.json | null | {"spins": [[2.473, 1.0, 0.0, 0.0], [2.681, 1.0, 0.0, 0.0], [2.684, 1.0, 0.0, 0.0], [2.655, 1.0, 0.0, 0.0], [2.559, 1.0, 0.0, 0.0], [2.718, 1.0, 0.0, 0.0], [2.671, 1.0, 0.0, 0.0], [2.719, 1.0, 0.0, 0.0], [2.767, 1.0, 0.0, 0.0], [2.751, 1.0, 0.0, 0.0], [2.698, 1.0, 0.0, 0.0], [2.481, 1.0, 0.0, 0.0], [2.573, 1.0, 0.0, 0.0... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4942752705933796446373251 | 4942752705933796446373251060403417075088388165125325651416071969712289440307943480773580010878598222982480211618384641252270365103353891485512746194195890 | 2025-04-16T21:23:51 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -433.020408 | [
[
-0.784232,
0.463347,
-1.324223
],
[
-0.500132,
0.144009,
-1.563002
],
[
-0.237266,
-0.509709,
1.635929
],
[
-0.185095,
0.234043,
-0.827533
],
[
0.465453,
0.818983,
0.208988
],
[
0.018458,
-0.113078,
1.671137
],
[
-... | [
[
0.004550068475476308,
-0.0004272963569021515,
-0.0005681983252459902
],
[
-0.0004272963569021515,
0.004732524072439242,
0.00010192578322860519
],
[
-0.0005681983252459902,
0.00010192578322860519,
0.0064014019373955155
]
] | null | null | null | null | null | null | 3.187084 | 1.831673 | null | CO_2605973142280995615642149 | 2605973142280995615642149830159861655919405598684821688305200430735381920879756906106762265041000259396855273470509179630237275801619035093306623282699678 | 976603349932446185026395669341504973923299015189964303138148586467762939403416753444605088188666289267582731311073094901050457247633671018729980759548134 | [
[
8.52851963043,
0,
0
],
[
0,
8.52851963043,
0
],
[
0,
0,
8.52851963043
]
] | [
[
1.49821,
4.40967,
0.14162
],
[
2.89155,
5.95004,
1.57663
],
[
1.40976,
4.43543,
2.59108
],
[
2.79266,
5.77317,
4.15551
],
[
1.32869,
4.36118,
5.61239
],
[
2.76044,
5.72778,
6.91945
],
[
1.4704,
7.17853,
8.3... | [
true,
true,
true
] | Fe54 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"EOS_100_config_9_17",
"EOS_001_Jun2020_config_9_3",
"EOS_100_config_9_3"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4853/MD_1402406825094640350624853.json | null | {"spins": [[2.32502688157, 0.00215051277026, -0.00430102554052, 0.99998843817], [2.04619793764, -0.00439840146178, -0.0131952043853, 0.999903265644], [1.97308033288, 0.00709550430699, -0.00557503909835, 0.99995928555], [2.15307083023, -0.00743124646683, 0.00325117032924, 0.999967102693], [1.64200152253, 0.0012180256671... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4943003324982468228756754 | 4943003324982468228756754761756411450271930095658653046494668744715308623803585269932109043676752125117880923818419170728886091582343887005248248001430682 | 2025-04-16T16:50:16 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -431.7647 | [
[
-0.624879,
1.251418,
0.777989
],
[
0.913081,
-0.212526,
-2.337724
],
[
1.550823,
-2.609837,
-1.96469
],
[
-0.378215,
-0.303235,
1.044406
],
[
1.168254,
0.439904,
0.368801
],
[
0.488399,
2.44251,
-1.370003
],
[
0.08... | [
[
0.012788282811439783,
-0.000391506860545621,
0.0005194880037818362
],
[
-0.000391506860545621,
0.012545243073541044,
-0.0002649234482901025
],
[
0.0005194880037818362,
-0.0002649234482901025,
0.012655740515256081
]
] | null | null | null | null | null | null | 3.871545 | 2.050859 | null | CO_1873243738065430700544124 | 1873243738065430700544124036049476398457280082522448824699093002007563079526278728602555722433127916460124938994011360259493705984534875682472737672459444 | 8999808261718246650986260851031031546212794107331157774898800243657625225151843479783581827613333600082023232774204948172588970017680557708192100793287925 | [
[
8.39124011993,
0,
0
],
[
0,
8.39124011993,
0
],
[
0,
0,
8.39124011993
]
] | [
[
5.30153,
4.30647,
7.75666
],
[
6.67386,
5.78491,
0.82372
],
[
5.24374,
4.5541,
2.13151
],
[
6.95275,
5.71981,
3.31126
],
[
5.28253,
4.4236,
4.76918
],
[
6.67532,
5.43308,
6.32457
],
[
5.47219,
7.28113,
7.43... | [
true,
true,
true
] | Fe54 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"EOS_100_config_5_25",
"EOS_100_config_5_11",
"EOS_001_Jun2020_config_5_11"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8605/MD_8294786394764948457988605.json | null | {"spins": [[1.7960169821, 0.00334072565003, 0.00278393804169, 0.999990544576], [2.15301881088, 0.0, -0.00418017713293, 0.999991263021], [1.6462065484, -0.00121491437508, -0.015793886876, 0.999874530689], [1.96000739795, 0.00102040431179, -0.00255101077947, 0.999996225552], [1.67000538921, 0.00179640138851, -0.001796401... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4950691226118458916045875 | 4950691226118458916045875254970987450612299293667497612115499540227527822750937210968064904950552967440726604071636084227006868134269318493699171188826229 | 2025-04-16T18:54:22 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -16.157765 | [
[
-1.253378,
-0.693123,
-0.993274
],
[
1.253378,
0.693123,
0.993274
]
] | [
[
0.02176646644172707,
0.0005046705042669912,
0.0007311339455290596
],
[
0.0005046705042669912,
0.008268135430360361,
0.0004089397198178114
],
[
0.0007311339455290596,
0.0004089397198178114,
0.006540215926598645
]
] | null | null | null | null | null | null | 1.742977 | 1.742977 | null | CO_1266986126785061486577407 | 12669861267850614865774075538801991296438537302238422315584056921637466655114785278947258557337689446142636507694818518026628729099082101246912519107186127 | 8144577855448663834719934173650268806308692439875597777105521026727153012561370200279312945227205360410023345414496688545273407345437796664388698562173052 | [
[
2.56380939484,
0,
0
],
[
0,
2.864975214,
0
],
[
0,
0,
2.93552708626
]
] | [
[
0,
0,
0
],
[
1.10447,
1.35168,
1.35468
]
] | [
true,
true,
true
] | Fe2 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"CCMC-bcc-hcp-elastic_Jun2020_config_286"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5961/MD_3453076714936586960775961.json | null | {"spins": [[1.988, 1.0, 0.0, 0.0], [1.988, 1.00100603622, 0.0, 0.0]], "hash": "3453076714936586960775961258741381913984451274671995188565263951149499267556934668553526455381231372671861800708106690694758702745064146917189159325059829", "id": "MD_3453076714936586960775961"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4952628037701766580766103 | 4952628037701766580766103363122021012409498130985468345706593596348968577375354554848196747192563486065458752936376468155597761521783785879724853422229809 | 2025-04-16T18:31:03 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -15.524647 | [
[
0.016986,
-0.495513,
-0.463474
],
[
-0.016986,
0.495513,
0.463474
]
] | [
[
-0.020702538092438952,
-0.000024673140221520324,
-0.000016413429093297623
],
[
-0.000024673140221520324,
-0.02142977528118952,
0.0003457005794051092
],
[
-0.000016413429093297623,
0.0003457005794051092,
-0.021216984957973514
]
] | null | null | null | null | null | null | 0.678697 | 0.678697 | null | CO_8127140971015788816878696 | 8127140971015788816878696265879008695695102586353456459683925254920133664790339898172218798073735587574309579357472589811323647650597079609813858164202724 | 389662824082705553780838171479595623200192426614057917240965899703060559646431855930665449930999101142790071079112703525804704204834495023333094678100029 | [
[
3.13306546211,
0,
0
],
[
0,
3.17273306847,
0
],
[
0,
0,
3.1348938942
]
] | [
[
0,
0,
0
],
[
1.57288,
1.38486,
1.37781
]
] | [
true,
true,
true
] | Fe2 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"CCMC-bcc-hcp-elastic_Jun2020_config_682"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2042/MD_3427128389702506318282042.json | null | {"spins": [[2.71600018409, 0.999999932219, 0.000368188487562, 0.0], [2.71600018409, 1.00036812071, 0.000368188487562, 0.0]], "hash": "3427128389702506318282042066903236434197796249869323132700055541725467833895164288736329614098832262121927522711324620553596320719568968102291327547644362", "id": "MD_3427128389702506318... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1008306339907021421260478 | 1008306339907021421260478787414985384066235411146484950074208839382850568024949387885552800442006060788687314208497190360742241887720492174218487046756271 | 2025-04-16T21:14:40 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -425.241383 | [
[
0.28081,
-1.525591,
2.425638
],
[
-2.235596,
-2.742088,
0.394303
],
[
-0.577237,
-0.962147,
2.199505
],
[
-0.293652,
-1.898491,
-0.886415
],
[
0.236928,
-1.504635,
-2.703516
],
[
1.068239,
-1.482672,
-0.082878
],
[
... | [
[
0.03139662005066753,
0.00018047533445144124,
-0.0004298083086954504
],
[
0.00018047533445144124,
0.03134510995857682,
-0.0006361692417468584
],
[
-0.0004298083086954504,
-0.0006361692417468584,
0.030814592633696375
]
] | null | null | null | null | null | null | 5.058675 | 2.292236 | null | CO_1084448182449988442728789 | 10844481824499884427287892711152214059491053270488179624688007829602858973469396543726077606686171400718055071851248081942605292959430947578343313961134040 | 15498711281161592576666825075971986448187805625816581797763602050093968034588628513185336150175614256707134429436137748573710807902176093809343485734194 | [
[
8.15100002289,
0,
0
],
[
0,
8.15100002289,
0
],
[
0,
0,
8.15100002289
]
] | [
[
3.75244,
0.21132,
4.67673
],
[
5.16111,
1.57529,
6.15242
],
[
3.83821,
0.13796,
7.5146
],
[
5.00054,
1.73515,
0.88709
],
[
3.74033,
0.27467,
2.41397
],
[
5.05946,
1.72707,
3.55022
],
[
3.7062,
2.96979,
4.83... | [
true,
true,
true
] | Fe54 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"EOS_001_Jun2020_config_7_26"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8186/MD_1255831866474835432888186.json | null | {"spins": [[1.82702736706, -0.00328402305743, 0.00437869740991, 0.999985020989], [1.38201881319, -0.00289431660541, 0.00434147490812, 0.999986387171], [1.98400453629, 0.00151209331689, -0.00151209331689, 0.999997713571], [1.90111598804, 0.0, -0.0110461434926, 0.999938989496], [1.76500708214, -0.00283284982287, 0.0, 0.9... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1008462956399349319487328 | 1008462956399349319487328206189375244540620683545045310933996360466980783313057521566930949525508867237614811988996331370474051799758579332125180581937019 | 2025-04-17T17:35:57 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -15.056202 | [
[
2.868357,
-1.94249,
0.133328
],
[
-2.868357,
1.94249,
-0.133328
]
] | [
[
0.033527045575417296,
-0.007254664135395751,
0.0007064866572985509
],
[
-0.007254664135395751,
0.034831725761399625,
-0.000533160260094865
],
[
0.0007064866572985509,
-0.000533160260094865,
0.07508209088361986
]
] | null | null | null | null | null | null | 3.466773 | 3.466773 | null | CO_4065134959733506422090855 | 4065134959733506422090855898932251108256026619268667219602012666414547067133545980391058570220733333996375398770687029711221231610140394014826696421409192 | 7385746614780301243221511504695633744248851288268928474155965303406115666572553892315709738138598403364987353871583387678687213089916839301676256412691128 | [
[
2.5372235775,
0,
0
],
[
0,
2.529327631,
0
],
[
0,
0,
2.9042160511
]
] | [
[
0,
0,
0
],
[
1.59756,
1.01623,
1.45976
]
] | [
true,
true,
true
] | Fe2 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"CCMC-bcc-hcp-elastic_Jun2020_config_236"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3877/MD_8072135987001804722233877.json | null | {"spins": [[0.321001557629, 0.999995147598, -0.00311524968099, 0.0], [0.321001557629, 0.999995147598, -0.00311524968099, 0.0]], "hash": "8072135987001804722233877156510382141250094290926262897706386077424966247154345597874276820495850959499553797455367824010946388450243607299593932476605840", "id": "MD_8072135987001804... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1008758317829057282334372 | 10087583178290572823343725154741890607981339056784990812245935391846331939586015397111153504296890355530517641379632720535840287184810849067607210532981457 | 2025-04-16T17:18:32 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -15.803174 | [
[
0.884655,
-0.120023,
-1.277464
],
[
-0.884655,
0.120023,
1.277464
]
] | [
[
-0.00020476931213812404,
-0.00012558380193640134,
-0.0015143036402994051
],
[
-0.00012558380193640134,
-0.008852128460381439,
0.0004192141627788755
],
[
-0.0015143036402994051,
0.0004192141627788755,
-0.01169479701909501
]
] | null | null | null | null | null | null | 1.558504 | 1.558504 | null | CO_1210931440882995497823243 | 12109314408829954978232439172215514032591326941962639235730171557655000619089355949671554121055914556532833503581800588127241412309001246184663091528550135 | 6449117374184946619458387403846207061766866579302326008304660122114204599167225497707754221924684086331001468133392509665089618055519245694380999514091401 | [
[
2.54087328911,
0,
0
],
[
0,
3.1710050106,
0
],
[
0,
0,
3.29862999916
]
] | [
[
0,
0,
0
],
[
1.50789,
1.56676,
1.39901
]
] | [
true,
true,
true
] | Fe2 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"CCMC-bcc-hcp-elastic_Jun2020_config_565"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2157/MD_1271326692363057706392157.json | null | {"spins": [[2.58100019372, 0.999999924943, 0.0, 0.000387446696994], [2.58100019372, 0.999612478246, 0.0, 0.000387446696994]], "hash": "1271326692363057706392157690949675992797132935313715216392035663943726537391285483438771183695400766523954960457841621289454625852918653973279651888260415", "id": "MD_127132669236305770... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
End of preview. Expand in Data Studio
Cite this dataset
Nikolov, S., Wood, M. A., Cangi, A., Maillet, J., Marinica, M., Thompson, A. P., Desjarlais, M. P., and Tranchida, J. FitSNAP Fe NPJ 2021. ColabFit, 2023. https://doi.org/10.60732/fe28ef5e
Cite this dataset
Nikolov, S., Wood, M. A., Cangi, A., Maillet, J., Marinica, M., Thompson, A. P., Desjarlais, M. P., and Tranchida, J. FitSNAP Fe NPJ 2021. ColabFit, 2023. https://doi.org/10.60732/fe28ef5eThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_ej5u0tuycoph_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
FitSNAP Fe NPJ 2021
Description
About 2,500 configurations of alpha-Fe used in the training and testing of a ML model with the goal of building magneto-elastic machine-learning interatomic potentials for large-scale spin-lattice dynamics simulations.
Dataset authors
Svetoslav Nikolov, Mitchell A. Wood, Attila Cangi, Jean-Bernard Maillet, Mihai-Cosmin Marinica, Aidan P. Thompson, Michael P. Desjarlais, Julien Tranchida
Publication
https://doi.org/10.1038/s41524-021-00617-2
Original data link
License
GPL-2.0-only
Number of unique molecular configurations
2157
Number of atoms
44480
Elements included
Fe
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 13