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_1032322890185892445192282 | 10323228901858924451922829747319649273314189527350733112849733232718398460252414036288945109570414312054379529414763476358116854607098753811000649282336020 | 2025-04-16T22:04:30 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -1,039.990461 | [
[
0,
0,
-0.125373
],
[
0.103546,
0.103546,
0.184566
],
[
0.086649,
-0.086649,
-0.028193
],
[
-0.086649,
0.086649,
-0.028193
],
[
-0.103546,
-0.103546,
0.184566
],
[
0.006266,
-0.023971,
-0.019229
],
[
-0.006291,
... | [
[
-0.004767857613716592,
0.0010690394415721585,
0
],
[
0.0010690394415721585,
-0.004767857613716592,
0
],
[
0,
0,
-0.004065575489890459
]
] | null | null | null | null | null | null | 0.235602 | 0.011549 | null | CO_1278862861589468910457421 | 12788628615894689104574219585769483561878628493811315533845229280310522573456160282313767008539742246020754528054908058679219893462990973013386472617255942 | 8907365625830738662056311572072963408336773197521427736916820557214794817452392929225877019725830482001502750710773823053917150896390601331935908355722329 | [
[
17.561274918,
0,
0
],
[
0,
17.561274918,
0
],
[
0,
0,
17.561274918
]
] | [
[
8.78064,
8.78064,
8.91229
],
[
10.34613,
10.34613,
10.32485
],
[
10.21841,
7.34286,
7.05824
],
[
7.34286,
10.21841,
7.05824
],
[
7.21515,
7.21515,
10.32485
],
[
13.17801,
10.27515,
7.34013
],
[
13.1361,
7.35725... | [
true,
true,
true
] | In109P107 | In109P107 | A109B107 | [
"In",
"P"
] | [
0.5046296296296297,
0.49537037037037035
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 216 | 2 | 3 | [
1,
1,
1
] | [
"aIn/aa_0_C3v_tdA_sc3k2cl_d0lda2",
"aIn/aIn_0_C2v001_tda_sc3Kcl_d01da2"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5212066259760440496776972 | 5212066259760440496776972495839763285872962830644799152861882720622103618676508903734117870732869556911660104553584857286850725774426497115117368950627677 | 2025-04-17T17:45:49 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -18.183312 | [
[
4.082167,
0.012371,
-11.117469
],
[
4.082167,
0.012371,
-11.117469
],
[
4.082167,
0.012371,
-11.117469
],
[
4.082167,
0.012371,
-11.117469
],
[
-4.082167,
-0.012371,
11.117469
],
[
-4.082167,
-0.012371,
11.117469
],
[
... | [
[
0.37115171466119556,
-0.00013527846879439373,
-0.08226947534297711
],
[
-0.00013527846879439373,
-0.03383953385421913,
-0.001469894123672885
],
[
-0.08226947534297711,
-0.001469894123672885,
0.2995216406043815
]
] | null | null | null | null | null | null | 11.843241 | 11.843241 | null | CO_8528098907024781951396266 | 8528098907024781951396266529283528106440420195227511850105277834227243491558161899909225862243248540842557784051646986040166283006081038451564343435971184 | 1413529512490783723769278484329118332340551118881702729356117108435966487029930077922218598793530068083937816922641816585966237300025030705854946112115181 | [
[
5.85,
5.8511,
0.59418988
],
[
0,
5.85,
0.14740328
],
[
0,
0,
5.85
]
] | [
[
0,
0,
0
],
[
2.925,
2.92555,
3.22209
],
[
0,
2.925,
2.9987
],
[
2.925,
5.85055,
0.3708
],
[
1.4625,
2.92528,
4.5729
],
[
4.3875,
5.85082,
1.94499
],
[
1.4625,
5.85027,
1.7216
],
[
4.3875,
8.7758... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Shear/InP_shear_2281"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5216955467454189746143147 | 5216955467454189746143147703333690058411566306589848170387373323836390472266168467548368686653398279296941001357186836408575361627945564943631033533960320 | 2025-04-16T21:43:16 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -300.892199 | [
[
0.034973,
0.034973,
0.034973
],
[
0.026761,
-0.047168,
-0.047168
],
[
-0.047168,
0.026761,
-0.047168
],
[
-0.047168,
-0.047168,
0.026761
],
[
0.000597,
-0.004504,
-0.001331
],
[
0.000597,
-0.001331,
-0.004504
],
[
... | [
[
-0.0103959886717628,
-0.00010929506630334173,
-0.00010929506630334173
],
[
-0.00010929506630334173,
-0.0103959886717628,
-0.00010929506630334173
],
[
-0.00010929506630334173,
-0.00010929506630334173,
-0.0103959886717628
]
] | null | null | null | null | null | null | 0.071873 | 0.021862 | null | CO_4065886102087479521967846 | 4065886102087479521967846697427672327725324281563755388757876884943857426050547815885745123193762024869016457531130048950449485432396038410391486957232207 | 6068216178571160835745504578799905633699217060358509957898397385715491160488781684618609476342138716025179813564853155782559011155935325540242219461661488 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
10.04709,
10.04709,
10.04709
],
[
10.10506,
7.47161,
7.47161
],
[
7.47161,
10.10506,
7.47161
],
[
7.47161,
7.47161,
10.10506
],
[
1.45306,
10.24508,
7.31502
],
[
1.45306,
7.31502,
10.24508
],
[
10.24508,
1.4530... | [
true,
true,
true
] | In32P31 | In32P31 | A32B31 | [
"In",
"P"
] | [
0.5079365079365079,
0.49206349206349204
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 63 | 2 | 3 | [
1,
1,
1
] | [
"s_vP/vP_0_C3v_tdA_sc3k2cl_d0lda4"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5221290388066596873564295 | 5221290388066596873564295936102512162868378696746281210415882766716883051844249026061055548620866533575401300850792419595981034341222661748215844515975454 | 2025-04-16T18:44:30 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -308.917714 | [
[
-0.001596,
-0.001596,
0.008436
],
[
-0.00803,
-0.00803,
-0.002543
],
[
0.035565,
-0.040273,
-0.001215
],
[
-0.040273,
0.035565,
-0.001215
],
[
-0.007602,
-0.007602,
-0.009888
],
[
0.012888,
-0.00789,
-0.001499
],
[
... | [
[
0.0033798333652479175,
-0.0004170638813006452,
-0.00002321841394828572
],
[
-0.0004170638813006452,
0.0033798333652479175,
-0.00002321841394828572
],
[
-0.00002321841394828572,
-0.00002321841394828572,
0.0027972134543832188
]
] | null | null | null | null | null | null | 0.053743 | 0.017901 | null | CO_1127994506684308409092382 | 11279945066843084090923825071999357083536860640446986801303420171967880586980859294067913627549728600097483117985781322683471960401945226686701266205483589 | 6954856184959441738656186622519245876374924283295020775841874296025524464409561669477633379128496936983758560727998701559252584027160051486134143656469346 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
8.78407,
8.78407,
9.03878
],
[
10.41356,
10.41356,
10.35114
],
[
10.53115,
7.03377,
7.12068
],
[
7.03377,
10.53115,
7.12068
],
[
7.15446,
7.15446,
10.35119
],
[
1.48951,
10.23552,
7.32017
],
[
1.49004,
7.34943,... | [
true,
true,
true
] | In33P32 | In33P32 | A33B32 | [
"In",
"P"
] | [
0.5076923076923077,
0.49230769230769234
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iIn/iIn_0_001pC2v_tdA_sc3k2cl_d0lda11"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1085382003142418429569618 | 10853820031424184295696183984590177597045707203156475810015732498409231092545034349304606718831788991195597317726313603338855623372098593937809199351389849 | 2025-04-16T21:09:01 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -17.80096 | [
[
-5.001702,
0.053334,
-11.266622
],
[
-5.001702,
0.053334,
-11.266622
],
[
-5.001702,
0.053334,
-11.266622
],
[
-5.001702,
0.053334,
-11.266622
],
[
5.001702,
-0.053334,
11.266622
],
[
5.001702,
-0.053334,
11.266622
],
... | [
[
0.3771395001996025,
0.0009836555967300757,
0.10121489597010104
],
[
0.0009836555967300757,
-0.031063766225192448,
-0.0070101072841719
],
[
0.10121489597010104,
-0.0070101072841719,
0.3022771545362947
]
] | null | null | null | null | null | null | 12.327069 | 12.327069 | null | CO_4000962751461109882005204 | 4000962751461109882005204368955496940091019402059836014358458448873820204039557958738370514528100508159968892664500489488992849027012262982909607078433054 | 8538606423465776550263002486648976858284770145622332291346792750416107608479608456153856772543924149224984201138289109073074011528176851791405337954673932 | [
[
5.85,
5.8511,
0.143421197
],
[
0,
5.85,
0.687108912
],
[
0,
0,
5.85
]
] | [
[
0,
0,
0
],
[
2.925,
2.92555,
2.99671
],
[
0,
2.925,
3.26855
],
[
2.925,
5.85055,
0.41527
],
[
1.4625,
2.92528,
4.59513
],
[
4.3875,
5.85082,
1.74184
],
[
1.4625,
5.85027,
2.01369
],
[
4.3875,
8.... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Shear/InP_shear_1001"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1084999392141889520804770 | 1084999392141889520804770488672030209254170886012488854994153111230819036342899070600423184653250991688937559490015328148118123972467182230334031545579219 | 2025-04-16T20:21:52 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -1,047.962871 | [
[
0,
0,
-0.101968
],
[
0.007278,
0.007278,
-0.008047
],
[
-0.010648,
-0.016104,
0.007421
],
[
-0.016104,
-0.010648,
0.007421
],
[
-0.003631,
0.00783,
0.00505
],
[
0.011785,
-0.011785,
-0.023763
],
[
0.00783,
-0.0... | [
[
-0.00428612545636267,
0.00042971542029881057,
0
],
[
0.00042971542029881057,
-0.00428612545636267,
0
],
[
0,
0,
-0.0034827683337519838
]
] | null | null | null | null | null | null | 0.101968 | 0.005797 | null | CO_7459818348048081870325221 | 7459818348048081870325221961887256357069545533042770787669259340844887583026212366070249891541548705986001973455652078351383652101361638514260324315586660 | 12182050428359641338291914757640432184345648855808422803196813165059980628937650871128896453491304273048851729951034264241595615918682228271693494298914547 | [
[
17.561274918,
0,
0
],
[
0,
17.561274918,
0
],
[
0,
0,
17.561274918
]
] | [
[
8.78064,
8.78064,
8.25678
],
[
11.7691,
11.7691,
8.71056
],
[
11.78407,
8.79661,
11.76428
],
[
8.79661,
11.78407,
11.76428
],
[
11.76892,
8.80402,
5.74079
],
[
11.67542,
5.88586,
8.79848
],
[
8.80402,
11.76892,... | [
true,
true,
true
] | In108P109 | In108P109 | A109B108 | [
"In",
"P"
] | [
0.4976958525345622,
0.5023041474654378
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 217 | 2 | 3 | [
1,
1,
1
] | [
"iP/iP_0_001iC2v_tdC_sc3k2cl_d0lda1"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1085638430134610320435150 | 10856384301346103204351506495360523250344957840358703911589890576288432454189691986921483534813088420159815074524932895266646037621788067406862727735147833 | 2025-04-16T18:34:55 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -18.252091 | [
[
3.846004,
0.013218,
-11.087234
],
[
3.846004,
0.013218,
-11.087234
],
[
3.846004,
0.013218,
-11.087234
],
[
3.846004,
0.013218,
-11.087234
],
[
-3.846004,
-0.013218,
11.087234
],
[
-3.846004,
-0.013218,
11.087234
],
[
... | [
[
0.369181757067866,
-0.00013839922335733535,
-0.07757337635968081
],
[
-0.00013839922335733535,
-0.0337276610446468,
-0.001560233726760919
],
[
-0.07757337635968081,
-0.001560233726760919,
0.2993952937351463
]
] | null | null | null | null | null | null | 11.73536 | 11.73536 | null | CO_1296139242740135012503908 | 12961392427401350125039087298571993862686688976963541842208273938539862308983412389089820339474986964335843280687607883568886567634480222644418201846420624 | 3147086570554002437524834928708537861643225486331859193293076585840971084293405769144216118020366745073450720965569019297167276658075469318853504275710608 | [
[
5.85,
5.8511,
0.579433129
],
[
0,
5.85,
0.157977665
],
[
0,
0,
5.85
]
] | [
[
0,
0,
0
],
[
2.925,
2.92555,
3.21472
],
[
0,
2.925,
3.00399
],
[
2.925,
5.85055,
0.36871
],
[
1.4625,
2.92528,
4.57185
],
[
4.3875,
5.85082,
1.93657
],
[
1.4625,
5.85027,
1.72584
],
[
4.3875,
8.... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Shear/InP_shear_1501"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1085607887362791521579209 | 10856078873627915215792094896608242157555222095781320337777622891794730707123251636490616631447611894377307022779246837654290329653975039662843457143682944 | 2025-04-16T21:44:51 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -18.763344 | [
[
0.983923,
0.020907,
-10.85933
],
[
0.983923,
0.020907,
-10.85933
],
[
0.983923,
0.020907,
-10.85933
],
[
0.983923,
0.020907,
-10.85933
],
[
-0.983923,
-0.020907,
10.85933
],
[
-0.983923,
-0.020907,
10.85933
],
[
-0... | [
[
0.35428910435390626,
-0.000014761169082713906,
-0.019947601022939607
],
[
-0.000014761169082713906,
-0.03267942455299121,
-0.0024430078114893437
],
[
-0.019947601022939607,
-0.0024430078114893437,
0.29850247706223426
]
] | null | null | null | null | null | null | 10.903834 | 10.903834 | null | CO_4177650638911044773758522 | 4177650638911044773758522720212230942613393337137301109859029072518768466828566309080682133706615002438125648381995633519761727606429424342714997007681693 | 9867624396652422871848859833965666430351283953051591387420542119311031014117566392252401127676360643414647522975557384805442554271029618176152546591647701 | [
[
5.85,
5.8511,
0.386427306
],
[
0,
5.85,
0.277651339
],
[
0,
0,
5.85
]
] | [
[
0,
0,
0
],
[
2.925,
2.92555,
3.11821
],
[
0,
2.925,
3.06383
],
[
2.925,
5.85055,
0.33204
],
[
1.4625,
2.92528,
4.55352
],
[
4.3875,
5.85082,
1.82173
],
[
1.4625,
5.85027,
1.76735
],
[
4.3875,
8.... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Shear/InP_shear_2431"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5226688799421360948506434 | 5226688799421360948506434938399714195761906073217251398819254861156529804334122411862613922651649917226378053210391913292760950113542061223706738919672397 | 2025-04-16T20:29:44 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -309.219116 | [
[
0.003369,
0.003369,
0.000683
],
[
0.010399,
0.010399,
-0.000016
],
[
0.002676,
-0.001086,
-0.003273
],
[
-0.001086,
0.002676,
-0.003273
],
[
-0.001271,
-0.001271,
0.000718
],
[
-0.00027,
-0.002066,
-0.002958
],
[
-... | [
[
0.0026719650907541196,
0.002072224720357123,
0.0017035013272364435
],
[
0.002072224720357123,
0.0026719650907541196,
0.0017035013272364435
],
[
0.0017035013272364435,
0.0017035013272364435,
0.002472767327001555
]
] | null | null | null | null | null | null | 0.014706 | 0.00433 | null | CO_5379510983048332669645641 | 5379510983048332669645641745628947135939354499544421242572466319632620481778078593293239549290424436728326955651689842311193757046959143304933814335258026 | 5268572788125091947827888032836805715395895796611474109836756253498477080031138808875115704398114235785125100482729436685432942089230961666494850755938931 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
9.00153,
9.00153,
9.30356
],
[
10.61853,
10.61853,
10.56183
],
[
10.30082,
7.20712,
7.16807
],
[
7.20712,
10.30082,
7.16807
],
[
7.15996,
7.15996,
10.31778
],
[
1.48627,
10.24467,
7.32959
],
[
1.47414,
7.33695,... | [
true,
true,
true
] | In33P32 | In33P32 | A33B32 | [
"In",
"P"
] | [
0.5076923076923077,
0.49230769230769234
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iIn/iIn_0_p001pCs_tdA_sc3k2cl_d0lda27"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5227795530418678468159652 | 5227795530418678468159652532383186443995757653736883160719531910789609489843049798536230156091943854469757973692570037954408306170144317421407480321511135 | 2025-04-16T21:38:17 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -304.339117 | [
[
0.001088,
0.001088,
0.001088
],
[
0.121271,
0.121271,
0.121271
],
[
0.119897,
-0.111322,
-0.111322
],
[
-0.111322,
0.119897,
-0.111322
],
[
-0.111322,
-0.111322,
0.119897
],
[
-0.009902,
-0.001072,
0.006597
],
[
-0... | [
[
-0.0011809684247266231,
0.00005327128038941361,
0.00005327128038941361
],
[
0.00005327128038941361,
-0.0011809684247266231,
0.00005327128038941361
],
[
0.00005327128038941361,
0.00005327128038941361,
-0.0011809684247266231
]
] | null | null | null | null | null | null | 0.210048 | 0.036757 | null | CO_8297347032484424749375539 | 82973470324844247493755390814694111537737033333981331519840673396034317222095343709779308045081666459743865395249756891469464984765248770474235528778909 | 1644895691457150467539493809185759016849066421184978653599268468781189076806775307759798872707394773445859540504795133474357894413445554781190777103833431 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
8.78083,
8.78083,
8.78083
],
[
10.32486,
10.32486,
10.32486
],
[
10.3248,
7.23606,
7.23606
],
[
7.23606,
10.3248,
7.23606
],
[
7.23606,
7.23606,
10.3248
],
[
1.46566,
10.24354,
7.3175
],
[
1.46566,
7.3175,
... | [
true,
true,
true
] | In33P31 | In33P31 | A33B31 | [
"In",
"P"
] | [
0.515625,
0.484375
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 64 | 2 | 3 | [
1,
1,
1
] | [
"s_aIn/aIn_0_Td_tdA_sc3k2cl_d0lda2"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1034292688816201505617866 | 10342926888162015056178663508817958236249340661273189044798303123254572335873516727619187939530932068910201984337457294670697474957469677910005081962051551 | 2025-04-16T20:33:11 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -1,045.064022 | [
[
0.22284,
0.22284,
0.05946
],
[
0.028716,
0.028716,
0.117301
],
[
0.021471,
-0.037867,
-0.02259
],
[
-0.037867,
0.021471,
-0.02259
],
[
-0.157299,
-0.157299,
0.113094
],
[
0.000658,
-0.007287,
-0.003811
],
[
-0.0032... | [
[
-0.0033762132899549054,
0.000633600557404913,
0.0004415118725467299
],
[
0.000633600557404913,
-0.0033762132899549054,
0.0004415118725467299
],
[
0.0004415118725467299,
0.0004415118725467299,
-0.003346285253696295
]
] | null | null | null | null | null | null | 0.320704 | 0.008071 | null | CO_3959738789403014882039920 | 3959738789403014882039920316286610526144645560325616623144080647709508377106880354035268209052455733734494977743736960293170761642437446366454392982252089 | 6289848648736983784770660793963895447547685630949628681984172608820316973233924605103633848311334985809699266554361713243910885109476232636162054261774900 | [
[
17.561274918,
0,
0
],
[
0,
17.561274918,
0
],
[
0,
0,
17.561274918
]
] | [
[
8.92647,
8.92647,
9.33238
],
[
10.57723,
10.57723,
10.49927
],
[
10.31292,
7.20656,
7.13462
],
[
7.20656,
10.31292,
7.13462
],
[
7.14688,
7.14688,
10.35651
],
[
13.20265,
10.2508,
7.33016
],
[
13.17555,
7.3428,... | [
true,
true,
true
] | In109P108 | In109P108 | A109B108 | [
"In",
"P"
] | [
0.5023041474654378,
0.4976958525345622
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 217 | 2 | 3 | [
1,
1,
1
] | [
"iIn/iIn_0_BpCs_tdA_sc3k2cl_d0lda3",
"iIn/iIn_0_p001pCs_tdA_sc3k2cl_d0lda3"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1086285741490605663026239 | 10862857414906056630262394960298055674068283896383671557284439356339248765655611640689308090495651708702358942597550517661004324061226139821437632951777813 | 2025-04-16T17:31:44 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -312.870071 | [
[
0.002038,
0.00289,
0.022282
],
[
-0.001094,
-0.001739,
-0.001554
],
[
0.008285,
0.012299,
-0.000939
],
[
0.002526,
-0.002268,
-0.012302
],
[
-0.003374,
-0.003189,
0.005206
],
[
-0.006273,
-0.000197,
-0.004654
],
[
... | [
[
-0.00018056685901180267,
0.0016265747272599324,
0.00002540294214234486
],
[
0.0016265747272599324,
-0.0007893199685865745,
0.000033217311567950704
],
[
0.00002540294214234486,
0.000033217311567950704,
0.0007555596457246719
]
] | null | null | null | null | null | null | 0.022561 | 0.007071 | null | CO_1295714675758249660553913 | 12957146757582496605539131594621381415132256777921417560440820312147805644689273329260570547611478555167919475024173048182319580893665422755673285285537920 | 1346310672873386271906800730336936941718421449858389360483951752280332906086568944643444702986967300688369484871418693745562069019383931166017052721228717 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
10.38289,
10.35855,
10.41817
],
[
10.38508,
7.23517,
7.17766
],
[
7.17787,
10.32538,
7.17713
],
[
7.18416,
7.20559,
10.41828
],
[
1.46202,
10.26052,
7.33716
],
[
1.47908,
7.32472,
10.25662
],
[
10.2536,
1.44105... | [
true,
true,
true
] | In32P33 | In32P33 | A33B32 | [
"In",
"P"
] | [
0.49230769230769234,
0.5076923076923077
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iP/iP_0_tw110pC2_tdA_sc3k2cl_d0lda21"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1033629366363864245339426 | 10336293663638642453394265778975278781803473794649097041218389102983560134892957833222053211959761662815011345143320333322332790195479249945433297123381637 | 2025-04-16T20:32:46 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -304.350196 | [
[
0.000499,
0.000499,
0.000499
],
[
-0.002987,
-0.002987,
-0.002987
],
[
0.004861,
-0.001256,
-0.001256
],
[
-0.001256,
0.004861,
-0.001256
],
[
-0.001256,
-0.001256,
0.004861
],
[
0.002623,
0.000215,
-0.000991
],
[
... | [
[
-0.001185992839572959,
0.00002731284393486514,
0.00002731284393486514
],
[
0.00002731284393486514,
-0.001185992839572959,
0.00002731284393486514
],
[
0.00002731284393486514,
0.00002731284393486514,
-0.001185992839572959
]
] | null | null | null | null | null | null | 0.016744 | 0.003755 | null | CO_4949648332834518508054262 | 4949648332834518508054262228654258345590480156684080531408510385177769632612831003837098124810720892695064120843389798986028344690195109305906109887815141 | 11808157126797361443255518055412218832652916276140992600480659118410751788781741515295651022062446593821289270080396119800295663673651982881376875765573408 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
8.7875,
8.7875,
8.7875
],
[
10.34449,
10.34449,
10.34449
],
[
10.33703,
7.22577,
7.22577
],
[
7.22577,
10.33703,
7.22577
],
[
7.22577,
7.22577,
10.33703
],
[
1.46621,
10.24471,
7.3212
],
[
1.46621,
7.3212,
... | [
true,
true,
true
] | In33P31 | In33P31 | A33B31 | [
"In",
"P"
] | [
0.515625,
0.484375
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 64 | 2 | 3 | [
1,
1,
1
] | [
"s_aIn/aIn_0_C3v_tdA_sc3k2cl_d0lda16"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1033641727099557885097306 | 10336417270995578850973060780425622140110216632847435095030889711554224806395713449652177016578288608186404534907130250478867246139283360563132249046253251 | 2025-04-16T20:21:52 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -295.766797 | [
[
0.05526,
-0.061726,
-0.061726
],
[
-0.061726,
0.05526,
-0.061726
],
[
-0.061726,
-0.061726,
0.05526
],
[
-0.057622,
-0.02348,
-0.070092
],
[
-0.057622,
-0.070092,
-0.02348
],
[
-0.02348,
-0.057622,
-0.070092
],
[
-... | [
[
-0.007645623984878459,
-0.0010377133072693506,
-0.0010377133072693506
],
[
-0.0010377133072693506,
-0.007645623984878459,
-0.0010377133072693506
],
[
-0.0010377133072693506,
-0.0010377133072693506,
-0.007645623984878459
]
] | null | null | null | null | null | null | 0.366365 | 0.133686 | null | CO_7172280211730973814112617 | 7172280211730973814112617146104045130957552759894076341796618813847458206032891114121927893394655761750444131913979793267473032831396758625608385800921695 | 5553401453551897037235763060591346301013617967194778909162134413762429422806135808706999131169906696915401816715570328843468593363806879986520540249893992 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
10.58624,
7.04425,
7.04425
],
[
7.04425,
10.58624,
7.04425
],
[
7.04425,
7.04425,
10.58624
],
[
1.40903,
10.3814,
7.47445
],
[
1.40903,
7.47445,
10.3814
],
[
10.3814,
1.40903,
7.47445
],
[
10.3814,
7.47445,
... | [
true,
true,
true
] | In31P31 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 62 | 2 | 3 | [
1,
1,
1
] | [
"s_vv/vv_0_C3vout_tdA_sc3k2cl_d0lda1"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1087055242086831777322095 | 10870552420868317773220951226190392632344610550803704844478352207121251549989222689714355004063031846536071191071232265998266688802383336024054015281297788 | 2025-04-16T17:17:21 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -300.901271 | [
[
0.007189,
0.007189,
-0.003562
],
[
-0.001666,
-0.00469,
0.005692
],
[
-0.00469,
-0.001666,
0.005692
],
[
0.002797,
0.002797,
0.000411
],
[
0.007496,
0.002487,
-0.006791
],
[
0.003373,
-0.000647,
0.016349
],
[
0.002... | [
[
-0.011355826669668504,
-0.00000938722972532842,
-0.00001225832392323472
],
[
-0.00000938722972532842,
-0.011355826669668504,
-0.00001225832392323472
],
[
-0.00001225832392323472,
-0.00001225832392323472,
-0.008873722045014626
]
] | null | null | null | null | null | null | 0.039792 | 0.013199 | null | CO_5112385200293207979583122 | 511238520029320797958312226730964137121072819280473693905620775379845021300884631786614746211451815332809530188683186615930731750455233366822084860911785 | 12916999949850513236623622460615518993860079412213883951407820403935027712918340560042169896451884972794288773441110028366815384783598823583458579771372477 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
10.01218,
10.01218,
10.23445
],
[
10.01688,
7.53988,
7.32824
],
[
7.53988,
10.01688,
7.32824
],
[
7.54054,
7.54054,
10.23386
],
[
1.42713,
10.2438,
7.34733
],
[
1.42842,
7.31293,
10.21434
],
[
10.2438,
1.42713,... | [
true,
true,
true
] | In32P31 | In32P31 | A32B31 | [
"In",
"P"
] | [
0.5079365079365079,
0.49206349206349204
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 63 | 2 | 3 | [
1,
1,
1
] | [
"s_vP/vP_0_D2d_tdA_sc3k2cl_d0lda11",
"s_vP/vP_0_Td_tdA_sc3k2cl_d0lda11"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5232268630099831496803109 | 5232268630099831496803109981057153330904202975114158517179303505597150573844895958759152117367275288457187551409255086218083345133845466101582811318449044 | 2025-04-16T18:44:42 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -1,030.827092 | [
[
0.030591,
-0.022959,
-0.022959
],
[
-0.022959,
0.030591,
-0.022959
],
[
-0.022959,
-0.022959,
0.030591
],
[
-0.024455,
0.049516,
0.04078
],
[
-0.024455,
0.04078,
0.049516
],
[
0.049516,
-0.024455,
0.04078
],
[
0.04... | [
[
-0.008965971549895181,
0.0008404004792728031,
0.0008404004792728031
],
[
0.0008404004792728031,
-0.008965971549895181,
0.0008404004792728031
],
[
0.0008404004792728031,
0.0008404004792728031,
-0.008965971549895181
]
] | null | null | null | null | null | null | 0.137462 | 0.016977 | null | CO_5041775998902647192864622 | 5041775998902647192864622882434474215859915050039822033252994900804171422196644819014135648254175739406568790848055844720259728973448759597289055289243769 | 7983357284871456295592703737370326332561325085994708859395394217104996253796809559603497423508029687340111001596095702472857473549437349928666696628502280 | [
[
17.561274918,
0,
0
],
[
0,
17.561274918,
0
],
[
0,
0,
17.561274918
]
] | [
[
9.97066,
7.46499,
7.46499
],
[
7.46499,
9.97066,
7.46499
],
[
7.46499,
7.46499,
9.97066
],
[
13.06171,
10.30399,
7.44768
],
[
13.06171,
7.44768,
10.30399
],
[
10.30399,
13.06171,
7.44768
],
[
10.30399,
7.44768,... | [
true,
true,
true
] | In107P107 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 214 | 2 | 3 | [
1,
1,
1
] | [
"vv/vv_0_C3v_tdA_sc3k2cl_d0lda1"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5235943594140990647345542 | 5235943594140990647345542693120809851409772512331627002032151609763836799653288138405916708876318226898130844646753113211213097163537296738495578892970358 | 2025-04-16T16:10:20 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -312.219433 | [
[
-0.002244,
-0.002244,
0.005642
],
[
0.002354,
0.002354,
-0.010934
],
[
0.001692,
-0.00255,
-0.002147
],
[
-0.00255,
0.001692,
-0.002147
],
[
-0.000403,
-0.001378,
0.003183
],
[
0.003019,
-0.003201,
-0.003512
],
[
-... | [
[
-0.0007239651265294509,
0.0012768255218819382,
-1.4979621902119822e-7
],
[
0.0012768255218819382,
-0.0007239651265294509,
-1.4979621902119822e-7
],
[
-1.4979621902119822e-7,
-1.4979621902119822e-7,
0.001953205382835655
]
] | null | null | null | null | null | null | 0.015296 | 0.004893 | null | CO_1072498857100905921611924 | 10724988571009059216119244834392854969573692115811533134203560661077405932673700211100260595190946769554160674884459329352342895143555129716018385155939253 | 10725885918894201049340760526852499409533813162768618274668848326512886829256726453169267792450007114124364535508338144714617370485249216541198865189124079 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
8.78283,
8.78283,
8.27746
],
[
0.05602,
0.05602,
8.70887
],
[
0.07116,
8.79113,
0.03649
],
[
8.79113,
0.07116,
0.03649
],
[
0.04563,
8.80668,
5.75887
],
[
11.68842,
5.87495,
8.79423
],
[
8.80668,
0.04563,
5... | [
true,
true,
true
] | In32P33 | In32P33 | A33B32 | [
"In",
"P"
] | [
0.49230769230769234,
0.5076923076923077
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iP/iP_0_001iC2v_tdC_sc3k2cl_d0lda17"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5234641306563638236287001 | 5234641306563638236287001037188722613517697314036139836401721955551724589213129996730926824590863962496040939492399665096901369999186419289355969893050298 | 2025-04-17T18:48:22 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -18.31455 | [
[
-3.376209,
0.043484,
-11.053036
],
[
-3.376209,
0.043484,
-11.053036
],
[
-3.376209,
0.043484,
-11.053036
],
[
-3.376209,
0.043484,
-11.053036
],
[
3.376209,
-0.043484,
11.053036
],
[
3.376209,
-0.043484,
11.053036
],
... | [
[
0.3633997665683576,
0.0006260982634356014,
0.06873719699205838
],
[
0.0006260982634356014,
-0.030928918420527737,
-0.005993927183386847
],
[
0.06873719699205838,
-0.005993927183386847,
0.30105552267961294
]
] | null | null | null | null | null | null | 11.557261 | 11.557261 | null | CO_1244912402558441855265969 | 12449124025584418552659694184469575353130719396208225926618009981833661301942803317800349107644098877413589967672715673175091857627558468433808387766422574 | 5792998559154590506910201421403744039032581755414931857669178472376017405952933467645951055198392319965321964694534089818273605902972850929157289187649359 | [
[
5.85,
5.8511,
0.276762606
],
[
0,
5.85,
0.646943625
],
[
0,
0,
5.85
]
] | [
[
0,
0,
0
],
[
2.925,
2.92555,
3.06338
],
[
0,
2.925,
3.24847
],
[
2.925,
5.85055,
0.46185
],
[
1.4625,
2.92528,
4.61843
],
[
4.3875,
5.85082,
1.83181
],
[
1.4625,
5.85027,
2.0169
],
[
4.3875,
8.7... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Shear/InP_shear_1491"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1034044777948132822925768 | 10340447779481328229257688746020673420417457828715871237148972214247451366776809918676469336411586734220461887053089709776326428538948254115379849709091264 | 2025-04-16T21:57:13 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -17.696548 | [
[
5.491001,
0.001581,
-11.32948
],
[
5.491001,
0.001581,
-11.32948
],
[
5.491001,
0.001581,
-11.32948
],
[
5.491001,
0.001581,
-11.32948
],
[
-5.491001,
-0.001581,
11.32948
],
[
-5.491001,
-0.001581,
11.32948
],
[
-5... | [
[
0.3851371640237082,
0.00007025442672094196,
-0.10994727279945092
],
[
0.00007025442672094196,
-0.03456974048987446,
-0.00011730292251184996
],
[
-0.10994727279945092,
-0.00011730292251184996,
0.3003761219282423
]
] | null | null | null | null | null | null | 12.590004 | 12.590004 | null | CO_2122784314175704993642415 | 2122784314175704993642415697367540442099884141507563034162924638515711009509171090470780519490411331319122120256103312201881239023527095222634104576207539 | 8432474126670814843246309036417647946730206695231256265670923880003105906647122836726310203423626637805551149319106104272776355621298794650784942141056431 | [
[
5.85,
5.8511,
0.605328887
],
[
0,
5.85,
0.00957736
],
[
0,
0,
5.85
]
] | [
[
0,
0,
0
],
[
2.925,
2.92555,
3.22766
],
[
0,
2.925,
2.92979
],
[
2.925,
5.85055,
0.30745
],
[
1.4625,
2.92528,
4.54123
],
[
4.3875,
5.85082,
1.91889
],
[
1.4625,
5.85027,
1.62102
],
[
4.3875,
8.... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Shear/InP_shear_1171"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1034091169994310107899700 | 10340911699943101078997001672305127494750318957017521776084500323178352849455278390297718246374460160672968925002726944805804595733251564616433297757405324 | 2025-04-16T22:04:30 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -36.091785 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.16501930346979132,
0,
0
],
[
0,
0.15875152383199725,
0
],
[
0,
0,
0.1604802533391205
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1004493389597222491132697 | 10044933895972224911326972079567795661807957487619576172515055002683516963602377707230461923045887999733748327829699274103799526811481812847342777066584149 | 6509459583935828904258195005599729716590519432880027335077697907166636164670262118380685764358027675256340579724700334198099793384029414552044427422724740 | [
[
5.221573154,
0,
0
],
[
0,
5.534840136,
0
],
[
0,
0,
5.492943124
]
] | [
[
0,
0,
0
],
[
2.61079,
0,
2.74647
],
[
0,
2.76742,
2.74647
],
[
2.61079,
2.76742,
0
],
[
1.30539,
1.38371,
4.11971
],
[
3.91618,
1.38371,
1.37324
],
[
1.30539,
4.15113,
1.37324
],
[
3.91618,
4.15... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Strain/InP_strain_391"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1087680167239679760745624 | 10876801672396797607456245462239140477140642614944029763225641486862512661181136353594339763532371579440996060739159899911318691387415598181775354515686332 | 2025-04-16T16:48:31 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -18.712308 | [
[
1.453767,
0.024563,
-10.881262
],
[
1.453767,
0.024563,
-10.881262
],
[
1.453767,
0.024563,
-10.881262
],
[
1.453767,
0.024563,
-10.881262
],
[
-1.453767,
-0.024563,
10.881262
],
[
-1.453767,
-0.024563,
10.881262
],
[
... | [
[
0.3552482869933537,
-0.00008846090884114342,
-0.029500623955178867
],
[
-0.00008846090884114342,
-0.03245360675281675,
-0.003015947141699798
],
[
-0.029500623955178867,
-0.003015947141699798,
0.2988440186831117
]
] | null | null | null | null | null | null | 10.977974 | 10.977974 | null | CO_7351641224776917118213645 | 7351641224776917118213645928448870960124244675610061760643002114839707320892097757925853101979127406730505550945754538327791665565235961063710127097031651 | 1952952735940914088644092739973655640931330242200898633296069810988986860025994997403666390709457726714457922294636255245203520368535141651200452688042686 | [
[
5.85,
5.8511,
0.50789428
],
[
0,
5.85,
0.347332899
],
[
0,
0,
5.85
]
] | [
[
0,
0,
0
],
[
2.925,
2.92555,
3.17895
],
[
0,
2.925,
3.09867
],
[
2.925,
5.85055,
0.42761
],
[
1.4625,
2.92528,
4.60131
],
[
4.3875,
5.85082,
1.93025
],
[
1.4625,
5.85027,
1.84997
],
[
4.3875,
8.... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Shear/InP_shear_1901"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1087623812147599693486396 | 10876238121475996934863967311756284789899690246782712000967976950802715120371242373906007496966173684950676582864146769952080758255160675865042972713014299 | 2025-04-16T15:18:28 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -38.128262 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.03301250268749397,
0,
0
],
[
0,
0.008813141957438804,
0
],
[
0,
0,
-0.024316994452550686
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_3747759759758698236693080 | 3747759759758698236693080397067476704800659030335036153541167125979763800996399574491320898325435009969363961399889183985793903699024324932260927690873407 | 12777815238546017692947307811909186858108531867309229530799720247264326114200831481777673058543249345984501509861753174013077364278113307492077472850393407 | [
[
6.332009473,
0,
0
],
[
0,
5.152544305,
0
],
[
0,
0,
6.219696272
]
] | [
[
0,
0,
0
],
[
3.166,
0,
3.10985
],
[
0,
2.57627,
3.10985
],
[
3.166,
2.57627,
0
],
[
1.583,
1.28814,
4.66477
],
[
4.74901,
1.28814,
1.55492
],
[
1.583,
3.86441,
1.55492
],
[
4.74901,
3.86441,
... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Strain/InP_strain_1151"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1087616362612578383542788 | 10876163626125783835427886962113565743257712467389611999025072404971577170749998226407455469642288947851545436266103557691237433897304173354286413764011476 | 2025-04-16T16:03:20 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -37.40288 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.09222019475369941,
0,
0
],
[
0,
0.09011631309905581,
0
],
[
0,
0,
0.044702306268979364
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_5457953905323412438382493 | 545795390532341243838249303733849556352823392406756831767073114153928900959870783866826693076444197341594516579365925233742703937932340646179874216118276 | 8955844454116227982271107356380012804384207121530323248673506158943794278192312628480652310731911573783937411743016262120799438063950739746001816066977236 | [
[
5.075027259,
0,
0
],
[
0,
5.526405658,
0
],
[
0,
0,
6.155608168
]
] | [
[
0,
0,
0
],
[
2.53751,
0,
3.0778
],
[
0,
2.7632,
3.0778
],
[
2.53751,
2.7632,
0
],
[
1.26876,
1.3816,
4.61671
],
[
3.80627,
1.3816,
1.5389
],
[
1.26876,
4.1448,
1.5389
],
[
3.80627,
4.1448,
4... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Strain/InP_strain_661"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1034389525915524694294849 | 10343895259155246942948492197842764068063490721655081105704583521647699992726843380165993750565123915175595295459259356889255769340012738006451643891690951 | 2025-04-16T18:43:26 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -38.553194 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.010390096687147965,
0,
0
],
[
0,
-0.021277479372391554,
0
],
[
0,
0,
0.0023339936130966667
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1154093569773416598929980 | 11540935697734165989299801444090502243011869492327200296510874759062472290941059912936159727850504455284285353160360735472672453345246494024346625567337381 | 735281235035654661533171964541007801140191683851638685021417507101077651184913869577394903609912617592973295565829915697084549864354610337889631216939038 | [
[
5.543035336,
0,
0
],
[
0,
6.187252663,
0
],
[
0,
0,
5.793060367
]
] | [
[
0,
0,
0
],
[
2.77152,
0,
2.89653
],
[
0,
3.09363,
2.89653
],
[
2.77152,
3.09363,
0
],
[
1.38576,
1.54681,
4.3448
],
[
4.15728,
1.54681,
1.44827
],
[
1.38576,
4.64044,
1.44827
],
[
4.15728,
4.640... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Strain/InP_strain_811"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1087926259015776566352116 | 10879262590157765663521164493436108693154321443863677495427500211843416946378428893866001508735361655164265937978349512023449160320355574266664932600048760 | 2025-04-17T18:16:17 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -37.955138 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.04508099111066495,
0,
0
],
[
0,
-0.04508099111066495,
0
],
[
0,
0,
-0.04508099111066495
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1196237570467268891451610 | 11962375704672688914516107971322184760384873405413300440559442042979203787231421135766188715108018014876486562497663355193626345711073523992452799404774572 | 10474729234238593218627530988223662942435490170862574743697807560375556588387939611751360335201236749770935938372278766923315454897830046078103052158887640 | [
[
6.11,
0,
0
],
[
0,
6.11,
0
],
[
0,
0,
6.11
]
] | [
[
0,
0,
0
],
[
3.055,
0,
3.055
],
[
0,
3.055,
3.055
],
[
3.055,
3.055,
0
],
[
1.5275,
1.5275,
4.5825
],
[
4.5825,
1.5275,
1.5275
],
[
1.5275,
4.5825,
1.5275
],
[
4.5825,
4.5825,
4.5825
]
] | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"EOS/InP_eos_2111"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5248991309548128909824803 | 5248991309548128909824803119896751170692450421681059616584728215805072542780243634145554151512093251903992614831037995748261009750067613138024939843387024 | 2025-04-17T17:56:16 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -1,039.978057 | [
[
0,
0,
0
],
[
0.007781,
0.007781,
-0.008462
],
[
0.007781,
-0.007781,
0.008462
],
[
-0.007781,
0.007781,
0.008462
],
[
-0.007781,
-0.007781,
-0.008462
],
[
0.00161,
-0.00029,
-0.005101
],
[
0.00161,
0.00029,
... | [
[
-0.004665958735727421,
0,
0
],
[
0,
-0.004665958735727421,
0
],
[
0,
0,
-0.004091664998036652
]
] | null | null | null | null | null | null | 0.013881 | 0.005316 | null | CO_6542103458102159506978014 | 6542103458102159506978014470520144770962560795672985316989080038630976056861791028134815532535068903159013289822036793340704131325450700533893472913396183 | 8927894517667990807341879684752640247980018183312811094239375429923247996553793352382957941166322076982743073108428110861521324283353427834614396871870956 | [
[
17.561274918,
0,
0
],
[
0,
17.561274918,
0
],
[
0,
0,
17.561274918
]
] | [
[
8.78064,
8.78064,
8.78064
],
[
10.30186,
10.30186,
10.42269
],
[
10.30186,
7.25942,
7.13859
],
[
7.25942,
10.30186,
7.13859
],
[
7.25942,
7.25942,
10.42269
],
[
13.16079,
10.24127,
7.32668
],
[
13.16079,
7.32,
... | [
true,
true,
true
] | In109P107 | In109P107 | A109B107 | [
"In",
"P"
] | [
0.5046296296296297,
0.49537037037037035
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 216 | 2 | 3 | [
1,
1,
1
] | [
"aIn/aIn_0_D2dpr_tdA_sc3k2cl_d0lda7"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5260497976611963517003118 | 5260497976611963517003118717679455899866213978411800861134901443216260353921464181791528131303572940853398929427237041825877329826608114740019586320750527 | 2025-04-16T16:26:41 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -18.268774 | [
[
-3.574562,
0.04168,
-11.072169
],
[
-3.574562,
0.04168,
-11.072169
],
[
-3.574562,
0.04168,
-11.072169
],
[
-3.574562,
0.04168,
-11.072169
],
[
3.574562,
-0.04168,
11.072169
],
[
3.574562,
-0.04168,
11.072169
],
[
... | [
[
0.36503054807276836,
0.0006660002312773732,
0.07265332578743867
],
[
0.0006660002312773732,
-0.03122822999065947,
-0.00573404322640332
],
[
0.07265332578743867,
-0.00573404322640332,
0.3009870782905385
]
] | null | null | null | null | null | null | 11.634954 | 11.634954 | null | CO_2428979850414777282919631 | 2428979850414777282919631703472602173955566832988678234789551932566992742134468604040072805572320808925915351271713501923712474308813720596395019096949438 | 4630620671217720654576043782465975674815536458038905319805301737416007668465989334470689556026906835859916755862009784839510566899762006513857006943236571 | [
[
5.85,
5.8511,
0.225497372
],
[
0,
5.85,
0.617164486
],
[
0,
0,
5.85
]
] | [
[
0,
0,
0
],
[
2.925,
2.92555,
3.03775
],
[
0,
2.925,
3.23358
],
[
2.925,
5.85055,
0.42133
],
[
1.4625,
2.92528,
4.59817
],
[
4.3875,
5.85082,
1.78591
],
[
1.4625,
5.85027,
1.98175
],
[
4.3875,
8.... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Shear/InP_shear_2021"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1088058632764183538945700 | 10880586327641835389457009676297175244924720825982627117250403983762779876202627447730541099000358108979327359442419015223437471936965219732024109052608747 | 2025-04-16T17:54:28 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -34.971557 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.06686541833727899,
0,
0
],
[
0,
-0.06686541833727899,
0
],
[
0,
0,
-0.06686541833727899
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1255239790617519633467289 | 1255239790617519633467289433993780306091026659942786815051339130303063436099158348348305964086170783635307878297956696690061475271679539289870248633776252 | 2059708996654996473626599672864575147141434139641235099605280862342196150727436679054262776271571698697754166927287337117985490677421369603135191091103017 | [
[
6.53,
0,
0
],
[
0,
6.53,
0
],
[
0,
0,
6.53
]
] | [
[
0,
0,
0
],
[
3.265,
0,
3.265
],
[
0,
3.265,
3.265
],
[
3.265,
3.265,
0
],
[
1.6325,
1.6325,
4.8975
],
[
4.8975,
1.6325,
1.6325
],
[
1.6325,
4.8975,
1.6325
],
[
4.8975,
4.8975,
4.8975
]
] | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"EOS/InP_eos_2531"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1088221284170008263789438 | 10882212841700082637894386409886296099745662786712812110664114905529239170844643449949271806545871621746161947717618869544055381485821373861483975678912498 | 2025-04-16T18:46:05 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -38.152562 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.05332701706590775,
0,
0
],
[
0,
0.02650849441230344,
0
],
[
0,
0,
0.0593592608738184
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_5461580281057260972038263 | 5461580281057260972038263380802447295506453554790564578802940582801836154487410775606919864064591352122373749881651898466376679451716676972662807547424768 | 4665001268697909031686160975403677401203204644802801342848819950403510049501681564771486639124176230288295039012945873158482020539748286620543520649837479 | [
[
5.611610701,
0,
0
],
[
0,
6.045690033,
0
],
[
0,
0,
5.334832592
]
] | [
[
0,
0,
0
],
[
2.80581,
0,
2.66742
],
[
0,
3.02285,
2.66742
],
[
2.80581,
3.02285,
0
],
[
1.4029,
1.51142,
4.00112
],
[
4.20871,
1.51142,
1.33371
],
[
1.4029,
4.53427,
1.33371
],
[
4.20871,
4.5342... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Strain/InP_strain_51"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1088374269803863045884474 | 10883742698038630458844740625902469055627817860383636559517393192618750838421858617704001826195261450887320357088568850477255762124372311708165993220285619 | 2025-04-16T17:38:31 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -1,031.472689 | [
[
0.006918,
-0.009082,
-0.009082
],
[
-0.009082,
0.006918,
-0.009082
],
[
-0.009082,
-0.009082,
0.006918
],
[
0.004837,
0.003239,
-0.003875
],
[
0.004837,
-0.003875,
0.003239
],
[
0.003239,
0.004837,
-0.003875
],
[
0... | [
[
-0.006200733346763863,
-0.00009824759515052837,
-0.00009824759515052837
],
[
-0.00009824759515052837,
-0.006200733346763863,
-0.00009824759515052837
],
[
-0.00009824759515052837,
-0.00009824759515052837,
-0.006200733346763863
]
] | null | null | null | null | null | null | 0.014588 | 0.003778 | null | CO_7251651741632578704976346 | 7251651741632578704976346070628625629302160862776070455241363431016611841392240073835516411317771850528091883421374018733955148854904869237431416421155313 | 11852920352677883100014106625433083428638022609249058124150804060069851918098836789696616133269643528006768813528664475384061753484776118840414713488971546 | [
[
17.561274918,
0,
0
],
[
0,
17.561274918,
0
],
[
0,
0,
17.561274918
]
] | [
[
10.60209,
7.02676,
7.02676
],
[
7.02676,
10.60209,
7.02676
],
[
7.02676,
7.02676,
10.60209
],
[
13.11958,
10.37692,
7.46872
],
[
13.11958,
7.46872,
10.37692
],
[
10.37692,
13.11958,
7.46872
],
[
10.37692,
7.468... | [
true,
true,
true
] | In107P107 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 214 | 2 | 3 | [
1,
1,
1
] | [
"vv/vv_0_C3vout_tdA_sc3k2cl_d0lda6"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1034990889391613708674432 | 10349908893916137086744320265662241442456083123769075442655843010217561379494548222033299578508075370280950424672908412815831331954020124408916034704503565 | 2025-04-17T17:35:57 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -18.577867 | [
[
-2.388927,
0.023221,
-10.940451
],
[
-2.388927,
0.023221,
-10.940451
],
[
-2.388927,
0.023221,
-10.940451
],
[
-2.388927,
0.023221,
-10.940451
],
[
2.388927,
-0.023221,
10.940451
],
[
2.388927,
-0.023221,
10.940451
],
... | [
[
0.35916137617378974,
0.0003635429405461963,
0.0484072036710124
],
[
0.0003635429405461963,
-0.03271791593977053,
-0.002910440671435867
],
[
0.0484072036710124,
-0.002910440671435867,
0.299081926286463
]
] | null | null | null | null | null | null | 11.198258 | 11.198258 | null | CO_1318313882288444662888404 | 13183138822884446628884042467407879495507709051878930476719571038554182703574988800246178291404652791333241847324661447160618946193036791341222340818020373 | 8347658991227961826414257778100505299275658823023416964239601005684814966700026147803990416323818262059175573109653598221918094882614449692417503058191931 | [
[
5.85,
5.8511,
0.065879067
],
[
0,
5.85,
0.329133885
],
[
0,
0,
5.85
]
] | [
[
0,
0,
0
],
[
2.925,
2.92555,
2.95794
],
[
0,
2.925,
3.08957
],
[
2.925,
5.85055,
0.19751
],
[
1.4625,
2.92528,
4.48625
],
[
4.3875,
5.85082,
1.59419
],
[
1.4625,
5.85027,
1.72582
],
[
4.3875,
8.... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Shear/InP_shear_2221"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1088709306444874733104807 | 10887093064448747331048070823870076420438474553672178415572785818539395143113102131964346337494810796025110237415236069074910726013230596852350930235048347 | 2025-04-16T17:10:53 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -311.740473 | [
[
-0.162782,
0.068602,
0.068602
],
[
0.068602,
-0.162782,
0.068602
],
[
0.068602,
0.068602,
-0.162782
],
[
0.048682,
0.048682,
-0.051393
],
[
0.048682,
-0.051393,
0.048682
],
[
-0.051393,
0.048682,
0.048682
],
[
-0.0... | [
[
-0.0011828533604826398,
0.0006085284152462401,
0.0006085284152462401
],
[
0.0006085284152462401,
-0.0011828533604826398,
0.0006085284152462401
],
[
0.0006085284152462401,
0.0006085284152462401,
-0.0011828533604826398
]
] | null | null | null | null | null | null | 0.278031 | 0.083318 | null | CO_3282374703820399382304459 | 3282374703820399382304459102289900013701764069807782144604817920168705131331993854138854559826619271723455209153782997234009285850449929242673734459698728 | 7232457985949888001991439273147545646009054954971600067105018083640738690876736940133484463015036055577527767474265626519747556207858067889181175473750386 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
0.11392,
8.752,
8.752
],
[
8.752,
0.11392,
8.752
],
[
8.752,
8.752,
0.11392
],
[
8.80544,
8.80544,
5.89554
],
[
8.80544,
5.89554,
8.80544
],
[
5.89554,
8.80544,
8.80544
],
[
0.12394,
0.12394,
0.12394
],
... | [
true,
true,
true
] | In32P33 | In32P33 | A33B32 | [
"In",
"P"
] | [
0.49230769230769234,
0.5076923076923077
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iP/iP_0_TipTd_tiA_sc3k2cl_d0lda43"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1088706809840369783944917 | 10887068098403697839449172119293947879538734478064826724582518644290418513908028569015079329855621085185967350027754943246460768416814518561274122142740092 | 2025-04-16T21:43:25 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -1,048.647328 | [
[
0.02688,
0.02688,
-0.02146
],
[
-0.002481,
0.021777,
0.002742
],
[
0.021777,
-0.002481,
0.002742
],
[
-0.019741,
-0.019741,
-0.017442
],
[
-0.001336,
-0.003035,
-0.00636
],
[
0.000507,
-0.00545,
0.003689
],
[
-0.00... | [
[
-0.004227430304542864,
0.0005477610823966406,
0.0002647460925925902
],
[
0.0005477610823966406,
-0.004227430304542864,
0.0002647460925925902
],
[
0.0002647460925925902,
0.0002647460925925902,
-0.003887854759040059
]
] | null | null | null | null | null | null | 0.058999 | 0.003071 | null | CO_6542416665486978307954989 | 6542416665486978307954989548750649351964712981059997293083099289889776956406271778812353140456030331006848820310764623099538412370900903979655732986156234 | 1247269679113377098880344210197030724130111745195001456544261910147537347666897507330715567631635753735695226233346717345304292858638959256807818895135320 | [
[
17.561274918,
0,
0
],
[
0,
17.561274918,
0
],
[
0,
0,
17.561274918
]
] | [
[
10.43182,
10.43182,
10.46606
],
[
10.32219,
7.1723,
7.14387
],
[
7.1723,
10.32219,
7.14387
],
[
7.2219,
7.2219,
10.37925
],
[
13.15308,
10.27372,
7.35032
],
[
13.17796,
7.3552,
10.23626
],
[
10.27372,
13.15308,... | [
true,
true,
true
] | In108P109 | In108P109 | A109B108 | [
"In",
"P"
] | [
0.4976958525345622,
0.5023041474654378
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 217 | 2 | 3 | [
1,
1,
1
] | [
"iP/iP_0_BpCs_tdA_sc3k2cl_d0lda3"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1090188125488939782420651 | 10901881254889397824206516218049453204932764301507140901629541563978538843517005974760460275069692784082757325481663725909148158910925042179255366138172310 | 2025-04-16T22:04:30 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -1,036.521456 | [
[
0.022078,
0.022078,
0.022078
],
[
0.014354,
-0.018167,
-0.018167
],
[
-0.018167,
0.014354,
-0.018167
],
[
-0.018167,
-0.018167,
0.014354
],
[
-0.005266,
0.001014,
0.005011
],
[
-0.005266,
0.005011,
0.001014
],
[
0.... | [
[
-0.0071012582834463,
-0.0000678888947622322,
-0.0000678888947622322
],
[
-0.0000678888947622322,
-0.0071012582834463,
-0.0000678888947622322
],
[
-0.0000678888947622322,
-0.0000678888947622322,
-0.0071012582834463
]
] | null | null | null | null | null | null | 0.03824 | 0.005865 | null | CO_4929565241300130299059654 | 4929565241300130299059654688067130519850176387455479986603291482593666186506266484157528163397241593962758112005021989742338807055829197235325346459853433 | 9004763007356857273050187041674971710903868481220265615254090614827081041733043177203847551636028022173181442405979294555223688069785716471512797010649846 | [
[
17.561274918,
0,
0
],
[
0,
17.561274918,
0
],
[
0,
0,
17.561274918
]
] | [
[
10.04862,
10.04862,
10.04862
],
[
10.10763,
7.47062,
7.47062
],
[
7.47062,
10.10763,
7.47062
],
[
7.47062,
7.47062,
10.10763
],
[
13.15885,
10.24745,
7.31219
],
[
13.15885,
7.31219,
10.24745
],
[
10.24745,
13.1... | [
true,
true,
true
] | In108P107 | In108P107 | A108B107 | [
"In",
"P"
] | [
0.5023255813953489,
0.49767441860465117
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 215 | 2 | 3 | [
1,
1,
1
] | [
"vP/vP_0_C3v_tdA_sc3k2cl_d0lda3"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1035414941610538042155071 | 10354149416105380421550711911983629947512778592610935354414477188000942413701774770636595753652203401707190982544318957854105338649878624977421111061514544 | 2025-04-16T17:12:08 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -304.348822 | [
[
-0.000031,
-0.000031,
-0.00516
],
[
0.00462,
0.00462,
-0.002154
],
[
0.021536,
0.001626,
0.010885
],
[
0.001626,
0.021536,
0.010885
],
[
-0.010584,
-0.010584,
-0.001567
],
[
0.002005,
-0.005525,
0.008251
],
[
-0.00... | [
[
-0.0015189523854023273,
0.00005693504624630708,
0.000019504716018385182
],
[
0.00005693504624630708,
-0.0015189523854023273,
0.000019504716018385182
],
[
0.000019504716018385182,
0.000019504716018385182,
-0.000627028248295358
]
] | null | null | null | null | null | null | 0.037717 | 0.01609 | null | CO_9282369360322013669563128 | 9282369360322013669563128988224192350843602586297276211417899123192235431016788466934275858641667950033513660965610148604481779552879624149649433499988783 | 4176495659782349331361299813255663931226438029546030779598888311868965720940951361113331632914914829612676856274321534489891826132504943594700173840288647 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
8.78243,
8.78243,
8.78415
],
[
10.31613,
10.31613,
10.38712
],
[
10.31438,
7.24602,
7.18011
],
[
7.24602,
10.31438,
7.18011
],
[
7.24682,
7.24682,
10.38414
],
[
1.45642,
10.24332,
7.32758
],
[
1.4576,
7.31829,
... | [
true,
true,
true
] | In33P31 | In33P31 | A33B31 | [
"In",
"P"
] | [
0.515625,
0.484375
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 64 | 2 | 3 | [
1,
1,
1
] | [
"s_aIn/aIn_0_D2dpr_tdA_sc3k2cl_d0lda11"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1034848539740457890836311 | 10348485397404578908363119673197536399437437213662244196824640568582400942270611097673001313290768835511783615680229169578117823255212792946894344012221636 | 2025-04-16T17:33:30 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -310.066808 | [
[
-0.000543,
-0.000543,
0.001241
],
[
-0.000543,
0.001241,
-0.000543
],
[
0.001241,
-0.000543,
-0.000543
],
[
-0.000013,
0.00257,
-0.000828
],
[
-0.000013,
-0.000828,
0.00257
],
[
0.00257,
-0.000013,
-0.000828
],
[
0... | [
[
-0.008735372753730299,
0.0015360104298433664,
0.0015360104298433664
],
[
0.0015360104298433664,
-0.008735372753730299,
0.0015360104298433664
],
[
0.0015360104298433664,
0.0015360104298433664,
-0.008735372753730299
]
] | null | null | null | null | null | null | 0.005723 | 0.002277 | null | CO_1026338581719052128537668 | 10263385817190521285376684050585431581635975645879572955793222455461326837978418984810479150726400573146189374208651661995219870932502239183539229469908360 | 5368119697787840593273570618112701008545159213214980484765304293929561354199723676197849663041149518938528743614568694970814896222720360112085753665130768 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
11.63753,
11.63753,
8.90463
],
[
11.63753,
8.90463,
11.63753
],
[
8.90463,
11.63753,
11.63753
],
[
11.67726,
8.84226,
5.8994
],
[
11.67726,
5.8994,
8.84226
],
[
8.84226,
11.67726,
5.8994
],
[
8.84226,
5.8994,
... | [
true,
true,
true
] | In31P33 | In31P33 | A33B31 | [
"In",
"P"
] | [
0.484375,
0.515625
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 64 | 2 | 3 | [
1,
1,
1
] | [
"s_aP/aP_0_C3vfar_tdC_sc3k2cl_d0lda14"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1088592984836040270984690 | 10885929848360402709846908834698576413466054757606303598088690095124967674146829915284000273386228249967210205369515179827292165538632930897106882078106398 | 2025-04-16T16:28:54 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -38.686699 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.012860929146320496,
0,
0
],
[
0,
-0.012860929146320496,
0
],
[
0,
0,
-0.012860929146320496
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1065506443551758205144542 | 10655064435517582051445424311808740001634750968575661759713988639678926848927730976677758308008090490836943354938303208688431274998499647144160061194750724 | 10831347323548195507944473710269884264776342698917012580517834024089470882004253772153868609581156298817356761101475339149090734625625787014301145223035878 | [
[
5.89,
0,
0
],
[
0,
5.89,
0
],
[
0,
0,
5.89
]
] | [
[
0,
0,
0
],
[
2.945,
0,
2.945
],
[
0,
2.945,
2.945
],
[
2.945,
2.945,
0
],
[
1.4725,
1.4725,
4.4175
],
[
4.4175,
1.4725,
1.4725
],
[
1.4725,
4.4175,
1.4725
],
[
4.4175,
4.4175,
4.4175
]
] | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"EOS/InP_eos_1891"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1089521352311348775017937 | 10895213523113487750179378421844934200062589722103237815574313128360345924227743975140247214642241535731530239904938744083853899712244606773209130680252600 | 2025-04-16T18:24:30 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -38.595042 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.022148956325602126,
0,
0
],
[
0,
-0.022148956325602126,
0
],
[
0,
0,
-0.022148956325602126
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_8851995931768520275811146 | 8851995931768520275811146664107263920647118226554762293926778953483730343348893534677104870381367121656303163050098857228295748197476968621787445332507228 | 10824330000474662093980408455370570566575528875702728946491637422030007934059511564632976653723506698125532689960356418104021489948801462148071946336146104 | [
[
5.94,
0,
0
],
[
0,
5.94,
0
],
[
0,
0,
5.94
]
] | [
[
0,
0,
0
],
[
2.97,
0,
2.97
],
[
0,
2.97,
2.97
],
[
2.97,
2.97,
0
],
[
1.485,
1.485,
4.455
],
[
4.455,
1.485,
1.485
],
[
1.485,
4.455,
1.485
],
[
4.455,
4.455,
4.455
]
] | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"EOS/InP_eos_1941"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5272592900800109455724195 | 5272592900800109455724195339092819309908855115760225689207065174481362025136166156292821148168872039867308310554120359331678692064370164303058572924479896 | 2025-04-16T17:15:37 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -34.626122 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.06744728302553946,
0,
0
],
[
0,
-0.06744728302553946,
0
],
[
0,
0,
-0.06744728302553946
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_9775819662699528473941238 | 9775819662699528473941238382080206637223634457683143245691396378252771582997741750028367902477842501615670986019353234876515378224241767141939390134285505 | 7879259060664577673695246629338764157245037760919185339966486906313820220834390521195214338739230637346241718376106064774532237586081654401636295628615944 | [
[
6.57,
0,
0
],
[
0,
6.57,
0
],
[
0,
0,
6.57
]
] | [
[
0,
0,
0
],
[
3.285,
0,
3.285
],
[
0,
3.285,
3.285
],
[
3.285,
3.285,
0
],
[
1.6425,
1.6425,
4.9275
],
[
4.9275,
1.6425,
1.6425
],
[
1.6425,
4.9275,
1.6425
],
[
4.9275,
4.9275,
4.9275
]
] | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"EOS/InP_eos_2571"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5273804358814867297642711 | 5273804358814867297642711014185965776160914242932627218191143293701608484953116239444845974348493899544476135427992112128642386486544420383647524390600278 | 2025-04-16T16:49:41 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -304.350315 | [
[
-0.000152,
-0.000152,
-0.001718
],
[
-0.00209,
-0.00209,
0.003561
],
[
-0.003152,
0.002885,
-0.0038
],
[
0.002885,
-0.003152,
-0.0038
],
[
0.001152,
0.001152,
0.001868
],
[
-0.004826,
-0.002556,
-0.000695
],
[
-0.0... | [
[
-0.0011219736804687745,
-0.000010011380637916746,
0.0000020160074476602925
],
[
-0.000010011380637916746,
-0.0011219736804687745,
0.0000020160074476602925
],
[
0.0000020160074476602925,
0.0000020160074476602925,
-0.001314904969058952
]
] | null | null | null | null | null | null | 0.008822 | 0.004065 | null | CO_8558154706162020506507841 | 8558154706162020506507841149452752109661483348162217456796614324665175763008451101523862393838835653016512443344426080196037062468643373669463227754648607 | 7046838141431045515786913235445170082678936688332737093109010317685214278536834216240476989039668189208641785112105062798342782522267617384210180822691730 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
8.78234,
8.78234,
8.7795
],
[
10.34474,
10.34474,
10.32794
],
[
10.34479,
7.21971,
7.23091
],
[
7.21971,
10.34479,
7.23091
],
[
7.21994,
7.21994,
10.32816
],
[
1.46915,
10.24502,
7.31577
],
[
1.46873,
7.31892,
... | [
true,
true,
true
] | In33P31 | In33P31 | A33B31 | [
"In",
"P"
] | [
0.515625,
0.484375
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 64 | 2 | 3 | [
1,
1,
1
] | [
"s_aIn/aIn_0_D2dres_tdA_sc3k2cl_d0lda29"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5273895556059166631786436 | 5273895556059166631786436106263497721326880143856265669167964442845367012416998200207340986790174519442151735673303260573496665966863015899128442295057320 | 2025-04-16T18:35:01 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -312.867986 | [
[
-0.008646,
-0.008646,
-0.054541
],
[
0.010653,
-0.01102,
0.005893
],
[
-0.01102,
0.010653,
0.005893
],
[
0.007486,
0.007486,
-0.048173
],
[
0.009492,
-0.001192,
0.002159
],
[
0.006367,
-0.017865,
-0.000259
],
[
-0.... | [
[
-0.0004118834287261621,
0.0018061054957568385,
0.000017807025536144936
],
[
0.0018061054957568385,
-0.0004118834287261621,
0.000017807025536144936
],
[
0.000017807025536144936,
0.000017807025536144936,
0.0008174504502169304
]
] | null | null | null | null | null | null | 0.114556 | 0.020494 | null | CO_2033382299283048905892768 | 2033382299283048905892768936367188882845632657034756556765886961103185416546252206623665208058398540790187453402265362895401003173870728289679045785689479 | 8033661633696614044500448502836114005706001412258834568285672205431979030072082225369027804171695466996946821745591037850400634887459833865295556374265354 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
10.38459,
10.38459,
10.43537
],
[
10.34192,
7.21948,
7.17762
],
[
7.21948,
10.34192,
7.17762
],
[
7.1803,
7.1803,
10.43381
],
[
1.44529,
10.25913,
7.34204
],
[
1.46544,
7.33888,
10.24905
],
[
10.25913,
1.44529,... | [
true,
true,
true
] | In32P33 | In32P33 | A33B32 | [
"In",
"P"
] | [
0.49230769230769234,
0.5076923076923077
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iP/iP_0_110pC2v_tdA_sc3k2cl_d0lda7"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5274949838350643336185841 | 5274949838350643336185841243360443732859530621557787122555954373507444210047711303888412717996893371382057024706680271025388043300636477361517203101823998 | 2025-04-16T16:55:51 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -308.908347 | [
[
0.001945,
0.001945,
0.075876
],
[
-0.053729,
-0.053729,
-0.021846
],
[
0.025479,
-0.028531,
0.04068
],
[
-0.028531,
0.025479,
0.04068
],
[
0.061045,
0.061045,
-0.020504
],
[
0.009001,
0.004451,
0.001203
],
[
0.0160... | [
[
0.003409642812833136,
-0.0004078077232669603,
0.0000515236578341663
],
[
-0.0004078077232669603,
0.003409642812833136,
0.0000515236578341663
],
[
0.0000515236578341663,
0.0000515236578341663,
0.0029137986033455922
]
] | null | null | null | null | null | null | 0.102062 | 0.032625 | null | CO_1123545922788880224585052 | 11235459227888802245850524787071676371838839949462407006008242985817444800613851144965670231331366811168255215938882207103285142927440779151963856115988302 | 7474460989203040558750712571217831935949513860280950326979187801924770807673533493824076161252818555978301384612362764882113716002915189733594818426327416 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
8.78261,
8.78261,
9.05186
],
[
10.42166,
10.42166,
10.36058
],
[
10.53282,
7.0314,
7.10914
],
[
7.0314,
10.53282,
7.10914
],
[
7.14346,
7.14346,
10.35984
],
[
1.48753,
10.23283,
7.31894
],
[
1.48768,
7.35313,
... | [
true,
true,
true
] | In33P32 | In33P32 | A33B32 | [
"In",
"P"
] | [
0.5076923076923077,
0.49230769230769234
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iIn/iIn_0_001pC2v_tdA_sc3k2cl_d0lda7"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5279497742958261905067703 | 5279497742958261905067703324775573193150958350388466408490118641680691470940544211251111972693013410513737412636401202959958374065103390404193529363138816 | 2025-04-16T16:56:41 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -1,044.745134 | [
[
0,
0,
-0.03716
],
[
0.004088,
0.004088,
-0.005128
],
[
-0.023616,
0.023616,
-0.009203
],
[
0.023616,
-0.023616,
-0.009203
],
[
-0.004088,
-0.004088,
-0.005128
],
[
0.006173,
-0.00785,
-0.006793
],
[
0.000939,
-... | [
[
-0.003097498699938588,
-0.00010116862142144175,
0
],
[
-0.00010116862142144175,
-0.003097498699938588,
0
],
[
0,
0,
-0.0032389999533314873
]
] | null | null | null | null | null | null | 0.039999 | 0.005111 | null | CO_3162916972177871681825284 | 316291697217787168182528488238315977522293126087099060348432150420134189900777400227790417696371509466023671805523593286771776473440609128588127783329018 | 5402094863283066605767920117654351922627219581062271655132556089162867736118029149123311260289308152243649029925161393108303109643855877564625441342110860 | [
[
17.561274918,
0,
0
],
[
0,
17.561274918,
0
],
[
0,
0,
17.561274918
]
] | [
[
8.78064,
8.78064,
9.06571
],
[
10.42658,
10.42658,
10.36771
],
[
10.54732,
7.01396,
7.09548
],
[
7.01396,
10.54732,
7.09548
],
[
7.1347,
7.1347,
10.36771
],
[
13.20378,
10.23065,
7.31717
],
[
13.20465,
7.35711,... | [
true,
true,
true
] | In109P108 | In109P108 | A109B108 | [
"In",
"P"
] | [
0.5023041474654378,
0.4976958525345622
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 217 | 2 | 3 | [
1,
1,
1
] | [
"iIn/iIn_0_001pC2v_tdA_sc3k2cl_d0lda5"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5263153203625222748237199 | 5263153203625222748237199674752261741601004031125731065679612905747347288107457579508816058077973114036368156875300735063405085117794877881171446471443157 | 2025-04-16T21:37:22 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -22.161446 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.6658834214340822,
0,
0
],
[
0,
0.6658834214340822,
0
],
[
0,
0,
0.6658834214340822
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1609141765645782736867123 | 1609141765645782736867123527802402641478696792888918983230883750317208858275289747717381472518904800386410553645463895785109541076542955645453248839694964 | 340009625590332091382673938104600279918155550656397849894549863655610145748214278842039519868674495226989902228825162160282687512149146447586210429176451 | [
[
4.94,
0,
0
],
[
0,
4.94,
0
],
[
0,
0,
4.94
]
] | [
[
0,
0,
0
],
[
2.47,
0,
2.47
],
[
0,
2.47,
2.47
],
[
2.47,
2.47,
0
],
[
1.235,
1.235,
3.705
],
[
3.705,
1.235,
1.235
],
[
1.235,
3.705,
1.235
],
[
3.705,
3.705,
3.705
]
] | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"EOS/InP_eos_941"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5265608959043439362628095 | 5265608959043439362628095260078871544627393677554421911719684311271027395114971152347071449817017517924693792302558536917810383716464605396573656260359983 | 2025-04-16T21:04:12 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -309.61937 | [
[
-0.004738,
-0.004738,
-0.00243
],
[
-0.004738,
-0.00243,
-0.004738
],
[
-0.00243,
-0.004738,
-0.004738
],
[
-0.013864,
-0.012894,
-0.003824
],
[
-0.013864,
-0.003824,
-0.012894
],
[
-0.012894,
-0.013864,
-0.003824
],
[... | [
[
-0.008717397207447755,
-0.000552554561405319,
-0.000552554561405319
],
[
-0.000552554561405319,
-0.008717397207447755,
-0.000552554561405319
],
[
-0.000552554561405319,
-0.000552554561405319,
-0.008717397207447755
]
] | null | null | null | null | null | null | 0.110437 | 0.022006 | null | CO_2145885832649749554603532 | 2145885832649749554603532661702649915477720095909855375953780920419150216755982390425772544259349830598751077892582540102572332510483304267146356190296098 | 692114579760703015716853758476091263163114547399122682321788261051411064361332425942795580333321164739156372906337450507548184459365766446843057472372477 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
11.59998,
11.59998,
8.80164
],
[
11.59998,
8.80164,
11.59998
],
[
8.80164,
11.59998,
11.59998
],
[
0.02673,
8.81185,
5.87487
],
[
0.02673,
5.87487,
8.81185
],
[
8.81185,
0.02673,
5.87487
],
[
8.81185,
5.87487,
... | [
true,
true,
true
] | In31P33 | In31P33 | A33B31 | [
"In",
"P"
] | [
0.484375,
0.515625
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 64 | 2 | 3 | [
1,
1,
1
] | [
"s_aP/aP_0_C3vTS_tdC_sc3k2cl_d0lda9"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5268674035801771416580542 | 5268674035801771416580542368243974723938567378228102075054930087519684144781509678349012745932690439624062233590314566505612841041159589345654568309249021 | 2025-04-17T18:37:27 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -26.151029 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.5278750288951913,
0,
0
],
[
0,
0.5278750288951913,
0
],
[
0,
0,
0.5278750288951913
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1144683948697062815569949 | 11446839486970628155699497164765537897112258106211766945957231375880749826332556447602916167440180055942025328793653367924882363823562366774335008261155360 | 2231094161625850414448541234486729932154162585052440689165039010665079723886677323801956929019528199336889558916786636164015688577538955366583604377448470 | [
[
5.03,
0,
0
],
[
0,
5.03,
0
],
[
0,
0,
5.03
]
] | [
[
0,
0,
0
],
[
2.515,
0,
2.515
],
[
0,
2.515,
2.515
],
[
2.515,
2.515,
0
],
[
1.2575,
1.2575,
3.7725
],
[
3.7725,
1.2575,
1.2575
],
[
1.2575,
3.7725,
1.2575
],
[
3.7725,
3.7725,
3.7725
]
] | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"EOS/InP_eos_1031"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5269787012616815157950307 | 5269787012616815157950307370735708241540714933489024773688292105751347975814955057133606000398076809718412384275390724359551442619305903921962401241103398 | 2025-04-16T21:09:01 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -304.330678 | [
[
0.005165,
0.005165,
0.005165
],
[
0.016011,
0.016011,
0.016011
],
[
0.100283,
0.000432,
0.000432
],
[
0.000432,
0.100283,
0.000432
],
[
0.000432,
0.000432,
0.100283
],
[
0.008458,
-0.026978,
-0.020193
],
[
0.008458... | [
[
-0.0012428030556367485,
0.0004885978173923933,
0.0004885978173923933
],
[
0.0004885978173923933,
-0.0012428030556367485,
0.0004885978173923933
],
[
0.0004885978173923933,
0.0004885978173923933,
-0.0012428030556367485
]
] | null | null | null | null | null | null | 0.100285 | 0.027886 | null | CO_1177913426726756199210110 | 11779134267267561992101108716717061846884332998007020074640400277398574842575279937618071295231314716514162381514838625318316839957060186437532876400882324 | 4333278324575192581166073058656348010344922911312071323305909265253319832495706871960086000221135417342732841949399850789825507493258482736743032993266078 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
8.80913,
8.80913,
8.80913
],
[
10.34787,
10.34787,
10.34787
],
[
10.27589,
7.20519,
7.20519
],
[
7.20519,
10.27589,
7.20519
],
[
7.20519,
7.20519,
10.27589
],
[
1.45418,
10.25335,
7.33834
],
[
1.45418,
7.33834,... | [
true,
true,
true
] | In33P31 | In33P31 | A33B31 | [
"In",
"P"
] | [
0.515625,
0.484375
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 64 | 2 | 3 | [
1,
1,
1
] | [
"s_aIn/aIn_0_C3v_tdA_sc3k2cl_d0lda4"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5290064444968789234163554 | 5290064444968789234163554918033230381888160564738256138838476226486009521845367676186432844880928289251531454317122593490691448424210062776035649954335944 | 2025-04-16T15:43:10 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -311.770003 | [
[
-0.108092,
0.060153,
0.060153
],
[
0.060153,
-0.108092,
0.060153
],
[
0.060153,
0.060153,
-0.108092
],
[
-0.017945,
-0.017945,
-0.009203
],
[
-0.017945,
-0.009203,
-0.017945
],
[
-0.009203,
-0.017945,
-0.017945
],
[
... | [
[
-0.0012555419757626764,
0.0005167158160044973,
0.0005167158160044973
],
[
0.0005167158160044973,
-0.0012555419757626764,
0.0005167158160044973
],
[
0.0005167158160044973,
0.0005167158160044973,
-0.0012555419757626764
]
] | null | null | null | null | null | null | 0.16299 | 0.050944 | null | CO_1290117971639944563351555 | 12901179716399445633515556110338024618535061642443330900355471030788796164540256723249694225287218308752331073761174227186388539147778424072794925704214055 | 7512883492408800082968592065457172297935813446184997241742013739284493622368022771417035236845903094124306965072171724588512846652747655435755431663016050 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
0.1046,
8.75714,
8.75714
],
[
8.75714,
0.1046,
8.75714
],
[
8.75714,
8.75714,
0.1046
],
[
8.80858,
8.80858,
5.89036
],
[
8.80858,
5.89036,
8.80858
],
[
5.89036,
8.80858,
8.80858
],
[
0.12121,
0.12121,
0.121... | [
true,
true,
true
] | In32P33 | In32P33 | A33B32 | [
"In",
"P"
] | [
0.49230769230769234,
0.5076923076923077
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iP/iP_0_TipTd_tiA_sc3k2cl_d0lda48"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5292905099256157873666724 | 5292905099256157873666724708902652129181938051524744636899055668583926180727228346696409748013823471142901660593944713245565299881540002027007717079939125 | 2025-04-17T18:26:41 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -311.826053 | [
[
0.00897,
0.001968,
0.001968
],
[
0.001968,
0.00897,
0.001968
],
[
0.001968,
0.001968,
0.00897
],
[
0.00552,
0.00552,
0.001197
],
[
0.00552,
0.001197,
0.00552
],
[
0.001197,
0.00552,
0.00552
],
[
-0.009201,
-0.0... | [
[
-0.00126528497150818,
0.0011244453180826242,
0.0011244453180826242
],
[
0.0011244453180826242,
-0.00126528497150818,
0.0011244453180826242
],
[
0.0011244453180826242,
0.0011244453180826242,
-0.00126528497150818
]
] | null | null | null | null | null | null | 0.015937 | 0.006349 | null | CO_8328694526238576081970416 | 8328694526238576081970416460668064449638546541736637378408341815085690756712223200190698388560076406087449844001725877392620218754072748869474435992582246 | 6654823654089726321428958680585781212235361461451844929343941118462134280192281082056819363379495920553691534069372893396963826876108305160783407372635996 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
11.18752,
8.20095,
8.20095
],
[
8.20095,
11.18752,
8.20095
],
[
8.20095,
8.20095,
11.18752
],
[
8.20106,
8.20106,
5.29435
],
[
8.20106,
5.29435,
8.20106
],
[
5.29435,
8.20106,
8.20106
],
[
11.32843,
11.32843,
... | [
true,
true,
true
] | In32P33 | In32P33 | A33B32 | [
"In",
"P"
] | [
0.49230769230769234,
0.5076923076923077
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iP/iP_0_TipC3vp_tiA_sc3k2cl_d0lda12"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5294179242878662250311636 | 5294179242878662250311636419932040161745892539187351979670019563422710534913894493763233462862369256996247401719128449919468074136292746089398901329613418 | 2025-04-16T17:11:10 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -312.8705 | [
[
-0.008288,
-0.008288,
0.005083
],
[
0.012904,
-0.011338,
-0.00863
],
[
-0.011338,
0.012904,
-0.00863
],
[
0.00839,
0.00839,
-0.004386
],
[
0.004609,
-0.005171,
-0.003858
],
[
0.008722,
-0.006637,
0.008607
],
[
-0.0... | [
[
-0.0004700230862337646,
0.0016320859798180873,
0.000009874067437147315
],
[
0.0016320859798180873,
-0.0004700230862337646,
0.000009874067437147315
],
[
0.000009874067437147315,
0.000009874067437147315,
0.00087178902866687
]
] | null | null | null | null | null | null | 0.022101 | 0.00936 | null | CO_1311496646957884239427151 | 13114966469578842394271519295754976365269813394304075831331391204122247271284604966071577945403390749158737050577598407422523636347544887931377005792523037 | 6094281169670083723106774954360316144591530365741763078231977322647627536587154435634966104979910662665664786339905549565147961724278690528086182304452642 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
10.38304,
10.38304,
10.43151
],
[
10.3418,
7.21995,
7.18234
],
[
7.21995,
10.3418,
7.18234
],
[
7.1823,
7.1823,
10.43042
],
[
1.44812,
10.25859,
7.34269
],
[
1.46689,
7.33449,
10.24965
],
[
10.25859,
1.44812,
... | [
true,
true,
true
] | In32P33 | In32P33 | A33B32 | [
"In",
"P"
] | [
0.49230769230769234,
0.5076923076923077
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iP/iP_0_110pC2v_tdA_sc3k2cl_d0lda11"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5295118829875223688345162 | 5295118829875223688345162157624157465180942405004056384718023204727178998287478787579732335340481515796606010430241858708685275674897599735615440790221340 | 2025-04-16T22:03:29 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -1,039.977959 | [
[
0,
0,
0
],
[
0.005955,
0.005955,
-0.008918
],
[
0.005955,
-0.005955,
0.008918
],
[
-0.005955,
0.005955,
0.008918
],
[
-0.005955,
-0.005955,
-0.008918
],
[
-0.007653,
-0.000609,
-0.00066
],
[
-0.007653,
0.000609... | [
[
-0.004658737309668775,
0,
0
],
[
0,
-0.004658737309668775,
0
],
[
0,
0,
-0.0040961588846072875
]
] | null | null | null | null | null | null | 0.012266 | 0.0037 | null | CO_5083543350881750985268874 | 5083543350881750985268874791141515942613393423992176892049326324031302458039914399223796074960522031662124003228772568441037086025971483605948062310095748 | 6075033471019468855048572082375321810533732849386464962838089109692049774073461189329873123612403804359720662817958184379694310684265653959606416047061572 | [
[
17.561274918,
0,
0
],
[
0,
17.561274918,
0
],
[
0,
0,
17.561274918
]
] | [
[
8.78064,
8.78064,
8.78064
],
[
10.30366,
10.30366,
10.42132
],
[
10.30366,
7.25762,
7.13995
],
[
7.25762,
10.30366,
7.13995
],
[
7.25762,
7.25762,
10.42132
],
[
13.162,
10.2413,
7.32583
],
[
13.162,
7.31997,
... | [
true,
true,
true
] | In109P107 | In109P107 | A109B107 | [
"In",
"P"
] | [
0.5046296296296297,
0.49537037037037035
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 216 | 2 | 3 | [
1,
1,
1
] | [
"aIn/aIn_0_D2dpr_tdA_sc3k2cl_d0lda9"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5286699467355001644760073 | 5286699467355001644760073356527533195625180806827419014733874273003219325164486716599841254374041310494291497047321704433355145489344975528335283761223368 | 2025-04-16T16:20:54 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -308.920185 | [
[
0.000437,
0.000437,
0.006088
],
[
-0.000409,
-0.000409,
-0.011153
],
[
0.001697,
-0.001101,
-0.000622
],
[
-0.001101,
0.001697,
-0.000622
],
[
-0.00313,
-0.00313,
-0.008776
],
[
-0.001783,
0.001967,
-0.001341
],
[
... | [
[
0.0033039366142771772,
-0.00039129269011987326,
0.0000022219772488144397
],
[
-0.00039129269011987326,
0.0033039366142771772,
0.0000022219772488144397
],
[
0.0000022219772488144397,
0.0000022219772488144397,
0.002746357638025522
]
] | null | null | null | null | null | null | 0.015524 | 0.0069 | null | CO_6540613366596594818935664 | 6540613366596594818935664368389353877020100412945303373305099610339928348824159820149155012056258126635794000034377640016679821287251130458478774026323896 | 7971580385924205657550475416339416005912564278168723545810291089559044110877330195122288498082499294791537761508265720104787069157267599210234582006231874 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
8.78325,
8.78325,
9.02833
],
[
10.41106,
10.41106,
10.34745
],
[
10.53755,
7.02653,
7.12081
],
[
7.02653,
10.53755,
7.12081
],
[
7.15536,
7.15536,
10.34703
],
[
1.49357,
10.23425,
7.31953
],
[
1.4939,
7.34994,
... | [
true,
true,
true
] | In33P32 | In33P32 | A33B32 | [
"In",
"P"
] | [
0.5076923076923077,
0.49230769230769234
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iIn/iIn_0_001pC2v_tdA_sc3k2cl_d0lda14"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5277373596716885474654797 | 5277373596716885474654797043646422769515288590578337173786697391353532745446090694676834987317270927358553184256399589905862212059006385316766405795433269 | 2025-04-16T21:31:28 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -312.869654 | [
[
0.000154,
0.000154,
0.006978
],
[
0.000392,
0.003812,
-0.002419
],
[
0.003812,
0.000392,
-0.002419
],
[
-0.009472,
-0.009472,
0.001877
],
[
-0.000047,
0.001354,
-0.006225
],
[
0.000352,
0.000169,
0.001407
],
[
0.00... | [
[
-0.0005130832576932332,
0.0016665141441564594,
0.00046656529017802533
],
[
0.0016665141441564594,
-0.0005130832576932332,
0.00046656529017802533
],
[
0.00046656529017802533,
0.00046656529017802533,
0.0007469151555853237
]
] | null | null | null | null | null | null | 0.017384 | 0.004349 | null | CO_7153519028990041645401509 | 7153519028990041645401509304310576595162952638350507168483217523348753146170425029120029168637205996590375408753054580529740354074822739203076586531801865 | 4685889608750723777069779638863915457143623541802098931354482719452035259982985263850486630980036604881557867543648593963785279754271605803573638431396546 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
10.40949,
10.40949,
10.42769
],
[
10.3437,
7.19869,
7.16888
],
[
7.19869,
10.3437,
7.16888
],
[
7.23323,
7.23323,
10.39669
],
[
1.45762,
10.27141,
7.34841
],
[
1.47835,
7.34308,
10.24484
],
[
10.27141,
1.45762,... | [
true,
true,
true
] | In32P33 | In32P33 | A33B32 | [
"In",
"P"
] | [
0.49230769230769234,
0.5076923076923077
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iP/iP_0_BpCs_tdA_sc3k2cl_d0lda26"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5276092836965177322324403 | 5276092836965177322324403101732642353060890472886053505902773073941036394907079470584422432170302629390612197957427981591024279544019288272761246734806640 | 2025-04-16T21:35:56 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -312.209582 | [
[
-0.016302,
-0.006772,
0.018224
],
[
-0.006772,
-0.016302,
0.018224
],
[
0.004338,
0.004338,
-0.009421
],
[
0.001217,
0.001217,
0.044638
],
[
0.013553,
0.018656,
0.020051
],
[
0.018656,
0.013553,
0.020051
],
[
-0.01... | [
[
-0.0007258250962489641,
0.0013297847268150577,
0.000025047176122169514
],
[
0.0013297847268150577,
-0.0007258250962489641,
0.000025047176122169514
],
[
0.000025047176122169514,
0.000025047176122169514,
0.0020097971460800385
]
] | null | null | null | null | null | null | 0.060866 | 0.028561 | null | CO_1022994506271662488390069 | 10229945062716624883900699226213011439327041659851956219128638496871854512354904222247529814680872701552142166715878170630453663532426133709868836158479844 | 11051579144185537372299263425738036138671405906092370422674345356484050864328059788898218923500066037733746732705271259292091444254311515924370443162821811 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
0.07418,
8.79299,
8.70739
],
[
8.79299,
0.07418,
8.70739
],
[
8.78052,
8.78052,
0.48427
],
[
8.78099,
8.78099,
5.86399
],
[
8.76929,
5.78192,
8.70955
],
[
5.78192,
8.76929,
8.70955
],
[
0.06065,
0.06065,
0.... | [
true,
true,
true
] | In32P33 | In32P33 | A33B32 | [
"In",
"P"
] | [
0.49230769230769234,
0.5076923076923077
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iP/iP_0_TipC2v_tiC_sc3k2cl_d0lda4"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1035952455321225874903214 | 1035952455321225874903214466327641200001283973609809463955647569666095290903135999490407561753573139158178163657069468235189209963463488346907375041225573 | 2025-04-16T21:51:46 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -300.904021 | [
[
0.018621,
0.018621,
0.008546
],
[
0.026598,
-0.014725,
0.001078
],
[
-0.014725,
0.026598,
0.001078
],
[
-0.012495,
-0.012495,
0.014019
],
[
0.014578,
-0.004265,
-0.013233
],
[
0.017137,
-0.009562,
0.014221
],
[
-0.... | [
[
-0.010133139997944476,
0.0000331049644036848,
0.00003679369629708181
],
[
0.0000331049644036848,
-0.010133139997944476,
0.00003679369629708181
],
[
0.00003679369629708181,
0.00003679369629708181,
-0.009314435004393244
]
] | null | null | null | null | null | null | 0.045333 | 0.021862 | null | CO_4327875611399301114291696 | 4327875611399301114291696264019203933571005117646832150927537953140730599755399673386621422583792359115585302511469515574832132010080213367724280459772052 | 2112734532069988754389745430908970308488672944754323959429602885852051988488321435531185239198599861214152518452798769732110692189910511683142630948944658 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
10.07795,
10.07795,
10.15056
],
[
10.07714,
7.4795,
7.41036
],
[
7.4795,
10.07714,
7.41036
],
[
7.48041,
7.48041,
10.1495
],
[
1.44475,
10.24537,
7.33223
],
[
1.44494,
7.31331,
10.23122
],
[
10.24537,
1.44475,
... | [
true,
true,
true
] | In32P31 | In32P31 | A32B31 | [
"In",
"P"
] | [
0.5079365079365079,
0.49206349206349204
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 63 | 2 | 3 | [
1,
1,
1
] | [
"s_vP/vP_0_D2d_tdA_sc3k2cl_d0lda28",
"s_vP/vP_0_Td_tdA_sc3k2cl_d0lda28"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1090934636140277578975983 | 10909346361402775789759839807550860129116813035362007551369216778516507152376013159529076814678670204358947793184143858457635416346663802483100849291506289 | 2025-04-17T17:45:49 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -312.652785 | [
[
0.032701,
0.032701,
-0.007946
],
[
0.008302,
0.003208,
-0.010405
],
[
0.003208,
0.008302,
-0.010405
],
[
0.002696,
0.002696,
0.027221
],
[
0.022594,
-0.00518,
-0.015785
],
[
0.025657,
-0.009771,
0.001335
],
[
-0.00... | [
[
0.0010915026329162125,
0.004299207659490521,
0.0015773853938388465
],
[
0.004299207659490521,
0.0010915026329162125,
0.0015773853938388465
],
[
0.0015773853938388465,
0.0015773853938388465,
-0.0011268919896599706
]
] | null | null | null | null | null | null | 0.067261 | 0.025386 | null | CO_9103689600754148935835283 | 9103689600754148935835283194820951372684719387730114755219359711352344361429304743523571604790450398702088310135042913614383830513268641614293206144888532 | 4982431028421416349944702876004468136356445545758323590438618513731033373937213144959995734283128151975904390391421238717279636947503298590928395388299344 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
10.6782,
10.6782,
10.41919
],
[
10.25911,
7.2549,
7.25013
],
[
7.2549,
10.25911,
7.25013
],
[
7.01949,
7.01949,
10.26951
],
[
1.51735,
10.242,
7.27373
],
[
1.47402,
7.36752,
10.25441
],
[
10.242,
1.51735,
7... | [
true,
true,
true
] | In32P33 | In32P33 | A33B32 | [
"In",
"P"
] | [
0.49230769230769234,
0.5076923076923077
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iP/iP_0_BiCs_tdA_sc3k2cl_d0lda9"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1036129518376400445859033 | 10361295183764004458590337182109065412126444168920044008056021663930555678567240905658492824972599984403985950627359906018210188198962183618931929912327509 | 2025-04-16T17:10:24 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -312.86848 | [
[
-0.001871,
-0.001871,
-0.00435
],
[
-0.001328,
0.004802,
0.004225
],
[
0.004802,
-0.001328,
0.004225
],
[
-0.001179,
-0.001179,
0.001018
],
[
0.002643,
-0.003227,
0.003867
],
[
0.000107,
0.002911,
-0.008271
],
[
-0... | [
[
-0.0004832862931262666,
0.0017228125564719265,
0.0006148073734268786
],
[
0.0017228125564719265,
-0.0004832862931262666,
0.0006148073734268786
],
[
0.0006148073734268786,
0.0006148073734268786,
0.0007685856752703903
]
] | null | null | null | null | null | null | 0.026494 | 0.006623 | null | CO_5284708823363978140344662 | 528470882336397814034466236680299877438662083013683793781536797115422947368225178221409054926623857254268785771191928339321301316693201828022283706654318 | 13174145141047167617386027654097744236702198905551721682976022438196385369645126798493232646103065806899281203431324195462899157036094821924352424410119510 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
10.41735,
10.41735,
10.43985
],
[
10.33568,
7.19283,
7.16623
],
[
7.19283,
10.33568,
7.16623
],
[
7.23353,
7.23353,
10.39203
],
[
1.45394,
10.27216,
7.34852
],
[
1.47777,
7.34344,
10.24425
],
[
10.27216,
1.4539... | [
true,
true,
true
] | In32P33 | In32P33 | A33B32 | [
"In",
"P"
] | [
0.49230769230769234,
0.5076923076923077
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iP/iP_0_BpCs_tdA_sc3k2cl_d0lda20"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1035653904898190846787463 | 10356539048981908467874631339183335497503443184706237321176202407779208692692283305044694811768452171543707554908596132784559761160162314052550162736488579 | 2025-04-16T18:11:11 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -312.607817 | [
[
-0.062648,
-0.062648,
0.022344
],
[
0.011563,
0.037206,
0.008661
],
[
0.037206,
0.011563,
0.008661
],
[
0.089046,
0.089046,
0.027832
],
[
-0.050802,
0.025758,
-0.032511
],
[
-0.042725,
-0.003547,
-0.006532
],
[
0.0... | [
[
0.0010051076635957364,
0.004004464874038937,
0.0014865464700207416
],
[
0.004004464874038937,
0.0010051076635957364,
0.0014865464700207416
],
[
0.0014865464700207416,
0.0014865464700207416,
-0.0010468571181387694
]
] | null | null | null | null | null | null | 0.287415 | 0.082019 | null | CO_7472441244254774437241601 | 7472441244254774437241601836804205105610252572911550729760286939611845010871145777332458594405139857505047619847345714224917983479072294987819298416385948 | 11931124347627249117261444751969973337530754127744373932254193147311475984670916770133190193733323774033665685530175829621891362104857026559332749257996105 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
10.68932,
10.68932,
10.41234
],
[
10.25741,
7.24307,
7.24594
],
[
7.24307,
10.25741,
7.24594
],
[
6.99808,
6.99808,
10.264
],
[
1.52502,
10.24411,
7.28292
],
[
1.48169,
7.36871,
10.2575
],
[
10.24411,
1.52502,
... | [
true,
true,
true
] | In32P33 | In32P33 | A33B32 | [
"In",
"P"
] | [
0.49230769230769234,
0.5076923076923077
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iP/iP_0_BiCs_tdA_sc3k2cl_d0lda3"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1035676208049116467594363 | 10356762080491164675943636874855123825220837448516675670493331068766628193744935664756538449797074488713175070702382856858276882409334470473806676595550849 | 2025-04-17T17:56:16 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -31.350362 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.08316435795540976,
0,
0
],
[
0,
-0.08316435795540976,
0
],
[
0,
0,
-0.08316435795540976
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_2829996961267997345842451 | 2829996961267997345842451684396764756777202460005634318912492000946336376221915826478528189796413811909337694078653660256579193884842523367970779456090790 | 2581205430518224071632167707983785657412595663740316857914856399650579460565110620934893423461719884474328371805390626070448090170457975331659139130473126 | [
[
6.3,
0,
0
],
[
0,
6.3,
0
],
[
0,
0,
6.3
]
] | [
[
0,
0,
0
],
[
3.15,
0,
3.15
],
[
0,
3.15,
3.15
],
[
3.15,
3.15,
0
],
[
3.15,
3.15,
3.15
],
[
3.15,
0,
0
],
[
0,
3.15,
0
],
[
0,
0,
3.15
]
] | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"EOS/InP_eos_231_RS"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1035893286152682486025263 | 10358932861526824860252635134057776793348444787880920305910364796188820617248141093463219547813025873128160120440358900441566960590341712540121137530351683 | 2025-04-16T16:05:10 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -312.21845 | [
[
-0.001623,
-0.001623,
0.026462
],
[
0.003898,
0.003898,
-0.010584
],
[
-0.002324,
-0.003095,
-0.003387
],
[
-0.003095,
-0.002324,
-0.003387
],
[
-0.007951,
-0.001547,
-0.006209
],
[
-0.000453,
-0.001714,
-0.003257
],
[... | [
[
-0.0006994921692468627,
0.001354619691626947,
0.000003102030035563979
],
[
0.001354619691626947,
-0.0006994921692468627,
0.000003102030035563979
],
[
0.000003102030035563979,
0.000003102030035563979,
0.0019387313231727316
]
] | null | null | null | null | null | null | 0.026561 | 0.006575 | null | CO_3137400516446993060757670 | 3137400516446993060757670109741426983437482546760082842636918048925722154107192334642961416011895450108153735626537107744347488774126015113623173089336337 | 1288013068363944850800123217471853906170975502862413463011656065346882436921139584639948254211584050503409994788520705667610775275372608892521944675399911 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
8.7833,
8.7833,
8.26856
],
[
0.05489,
0.05489,
8.71133
],
[
0.07132,
8.79232,
0.0381
],
[
8.79232,
0.07132,
0.0381
],
[
0.0491,
8.80764,
5.75989
],
[
11.68723,
5.87586,
8.79618
],
[
8.80764,
0.0491,
5.75989... | [
true,
true,
true
] | In32P33 | In32P33 | A33B32 | [
"In",
"P"
] | [
0.49230769230769234,
0.5076923076923077
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iP/iP_0_001iC2v_tdC_sc3k2cl_d0lda12"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1091699655827583643988632 | 10916996558275836439886320250856058617441301941288564118815732768796990317810930764253037460907637587422154530841214537824582726704296027442243402485956112 | 2025-04-16T21:14:40 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -1,046.891795 | [
[
-0.040335,
-0.040335,
-0.040335
],
[
-0.040335,
0.040335,
0.040335
],
[
0.040335,
-0.040335,
0.040335
],
[
0.040335,
0.040335,
-0.040335
],
[
0.013377,
0.006157,
-0.006157
],
[
0.013377,
-0.006157,
0.006157
],
[
0.... | [
[
-0.004026665921999703,
0,
0
],
[
0,
-0.004026665921999703,
0
],
[
0,
0,
-0.004026665921999703
]
] | null | null | null | null | null | null | 0.069862 | 0.006253 | null | CO_6199119312360125214610856 | 6199119312360125214610856283001311635882321869421294189721882651234792962033748260259050067674770336725413973575137693510576107055478585406947634176185084 | 7994862033911761060108895593976158038984672895237578650328762552247365109297354259255996417749942240557855793913827530693222428830458536897656436574791185 | [
[
17.561274918,
0,
0
],
[
0,
17.561274918,
0
],
[
0,
0,
17.561274918
]
] | [
[
10.30323,
10.30323,
10.30323
],
[
10.30323,
7.25804,
7.25804
],
[
7.25804,
10.30323,
7.25804
],
[
7.25804,
7.25804,
10.30323
],
[
13.20815,
10.2585,
7.30278
],
[
13.20815,
7.30278,
10.2585
],
[
10.2585,
13.2081... | [
true,
true,
true
] | In108P109 | In108P109 | A109B108 | [
"In",
"P"
] | [
0.4976958525345622,
0.5023041474654378
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 217 | 2 | 3 | [
1,
1,
1
] | [
"iP/iP_0_TiiTd_tiC_sc3k2cl_d0lda1"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1091796825565319954504855 | 10917968255653199545048552525127406824917841959854981761512387665275224125529812988724048104957924411329627590819735539162485135644321265408896292551579485 | 2025-04-16T20:42:26 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -308.905019 | [
[
0.009007,
0.009007,
-0.045209
],
[
-0.027761,
-0.027761,
-0.03934
],
[
-0.023155,
0.025067,
0.043307
],
[
0.025067,
-0.023155,
0.043307
],
[
0.03011,
0.03011,
-0.046201
],
[
0.003245,
0.001514,
0.011654
],
[
0.0095... | [
[
0.0034036384810540356,
-0.0003434390396517263,
0.000006179094034624426
],
[
-0.0003434390396517263,
0.0034036384810540356,
0.000006179094034624426
],
[
0.000006179094034624426,
0.000006179094034624426,
0.002845085829378743
]
] | null | null | null | null | null | null | 0.077399 | 0.028781 | null | CO_1136362986793675354154635 | 11363629867936753541546351633819209462702909051927015331777099945596641452210183802009098427479776357031785025343234891189758045923913082854859466467608592 | 11204021691037522358419651132857253923677786289646669213240673481483665523285445815006709798755622706191459923302835855015144631630659667690536263654478781 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
8.78157,
8.78157,
9.06073
],
[
10.42141,
10.42141,
10.3625
],
[
10.53769,
7.02571,
7.10533
],
[
7.02571,
10.53769,
7.10533
],
[
7.14319,
7.14319,
10.36243
],
[
1.48832,
10.23272,
7.31745
],
[
1.48843,
7.35414,
... | [
true,
true,
true
] | In33P32 | In33P32 | A33B32 | [
"In",
"P"
] | [
0.5076923076923077,
0.49230769230769234
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iIn/iIn_0_001pC2v_tdA_sc3k2cl_d0lda6"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1091545438242752855154764 | 10915454382427528551547643581198294155767995761099932134965895704479734680278038992437826841759726213578332097018652776387897625982612945280387121934415869 | 2025-04-17T17:56:16 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -1,047.558168 | [
[
0.002785,
0.000977,
0.000977
],
[
0.000977,
0.002785,
0.000977
],
[
0.000977,
0.000977,
0.002785
],
[
-0.000136,
-0.000136,
-0.004425
],
[
-0.000136,
-0.004425,
-0.000136
],
[
-0.004425,
-0.000136,
-0.000136
],
[
0... | [
[
-0.004402835435507561,
0.0003574699521667118,
0.0003574699521667118
],
[
0.0003574699521667118,
-0.004402835435507561,
0.0003574699521667118
],
[
0.0003574699521667118,
0.0003574699521667118,
-0.004402835435507561
]
] | null | null | null | null | null | null | 0.00844 | 0.002235 | null | CO_8044815815318109122417981 | 8044815815318109122417981637418075237660087757791407803139481990248417941628549761533894269325128753001394315796744438273296970159679573222222579098088792 | 11774545827364797672685214965058851621014861394725045385159537667949144660394585367128472782413588530406262448076030979572001897253877274736645717823371383 | [
[
17.561274918,
0,
0
],
[
0,
17.561274918,
0
],
[
0,
0,
17.561274918
]
] | [
[
11.19031,
8.19049,
8.19049
],
[
8.19049,
11.19031,
8.19049
],
[
8.19049,
8.19049,
11.19031
],
[
8.20242,
8.20242,
5.29161
],
[
8.20242,
5.29161,
8.20242
],
[
5.29161,
8.20242,
8.20242
],
[
11.34463,
11.34463,
... | [
true,
true,
true
] | In108P109 | In108P109 | A109B108 | [
"In",
"P"
] | [
0.4976958525345622,
0.5023041474654378
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 217 | 2 | 3 | [
1,
1,
1
] | [
"iP/iP_0_TipC3vp_tiA_sc3k2cl_d0lda7"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5301319701809724608543189 | 5301319701809724608543189092007586766076681904936823694826084346018570980972308439640530760614258371919755784962749431513866193385007052638112433898666943 | 2025-04-16T21:38:17 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -38.589271 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0074332129463064,
0,
0
],
[
0,
-0.001495028680922817,
0
],
[
0,
0,
-0.02629174552488889
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_6859232567921005815765771 | 6859232567921005815765771944892658217727552234818991031638235277418436027731597445344255716567655463281473431581677220050049494982446880487197070751676833 | 13046573778080218169093221935710428647635254181175492509516478544252131908061962951046555115670538811192526874296447317615527763689627304356268937860345756 | [
[
5.826851093,
0,
0
],
[
0,
5.661040365,
0
],
[
0,
0,
6.162128981
]
] | [
[
0,
0,
0
],
[
2.91343,
0,
3.08106
],
[
0,
2.83052,
3.08106
],
[
2.91343,
2.83052,
0
],
[
1.45671,
1.41526,
4.6216
],
[
4.37014,
1.41526,
1.54053
],
[
1.45671,
4.24578,
1.54053
],
[
4.37014,
4.245... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Strain/InP_strain_431"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5301502881004604272273355 | 5301502881004604272273355306548003126771979754838276367254678849784237762529268727493229436512371311613002816547444710962655440708866633247651040170210448 | 2025-04-16T20:42:26 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -1,045.041747 | [
[
-0.232872,
-0.232872,
-0.436224
],
[
0.429866,
0.429866,
0.328002
],
[
-0.011588,
-0.043319,
-0.003186
],
[
-0.043319,
-0.011588,
-0.003186
],
[
-0.226681,
-0.226681,
0.098723
],
[
-0.003049,
0.002997,
-0.003818
],
[
... | [
[
-0.0033503921667011258,
0.0007151645986619555,
0.00045012515514044883
],
[
0.0007151645986619555,
-0.0033503921667011258,
0.00045012515514044883
],
[
0.00045012515514044883,
0.00045012515514044883,
-0.003444713852611474
]
] | null | null | null | null | null | null | 0.690764 | 0.014818 | null | CO_9295189450090262505117850 | 9295189450090262505117850680366570386114235792559042915483822869332548837250357835499819221743728515638875431024693111176407304661284043842450766205078074 | 7112740406755178976800549020552562892429794958376347112606304943962137774043582523610679289392162123983853835953066972611032288489241506120689847360173560 | [
[
17.561274918,
0,
0
],
[
0,
17.561274918,
0
],
[
0,
0,
17.561274918
]
] | [
[
8.93825,
8.93825,
9.35446
],
[
10.55548,
10.55548,
10.48267
],
[
10.3135,
7.20875,
7.13478
],
[
7.20875,
10.3135,
7.13478
],
[
7.15835,
7.15835,
10.35151
],
[
13.20281,
10.25065,
7.33036
],
[
13.17575,
7.34319,... | [
true,
true,
true
] | In109P108 | In109P108 | A109B108 | [
"In",
"P"
] | [
0.5023041474654378,
0.4976958525345622
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 217 | 2 | 3 | [
1,
1,
1
] | [
"iIn/iIn_0_p001pCs_tdA_sc3k2cl_d0lda1",
"iIn/iIn_0_BpCs_tdA_sc3k2cl_d0lda1"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5300984558467785838929697 | 5300984558467785838929697381153614464378428042093356078255037212858932604023941299039199969214231667693537659225519230237051400115512776928838595916753693 | 2025-04-16T16:23:37 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -38.642712 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.007516805478029355,
0,
0
],
[
0,
0.00023076731691128172,
0
],
[
0,
0,
-0.01929687376449327
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1175150303538938538651428 | 11751503035389385386514280404554828539142114409418974243287451555133722184918280879555123304360317166857244165767739469813382857248170776235182389059181236 | 2120061602841381714418020482637751877449038168981275725860645156390716858408182281330683320109331607123616093462536638525447304262637047933493673706747582 | [
[
5.866327836,
0,
0
],
[
0,
5.664055729,
0
],
[
0,
0,
6.077304191
]
] | [
[
0,
0,
0
],
[
2.93316,
0,
3.03865
],
[
0,
2.83203,
3.03865
],
[
2.93316,
2.83203,
0
],
[
1.46658,
1.41601,
4.55798
],
[
4.39975,
1.41601,
1.51933
],
[
1.46658,
4.24804,
1.51933
],
[
4.39975,
4.24... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Strain/InP_strain_1601"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5306966345231328919711631 | 5306966345231328919711631148229606473637903717998732201440710309506376801448439955044352516258044760463538344517584666274115495700249323873411733785259461 | 2025-04-16T15:14:08 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -311.690877 | [
[
0.026602,
-0.011908,
-0.011908
],
[
-0.011908,
0.026602,
-0.011908
],
[
-0.011908,
-0.011908,
0.026602
],
[
0.003402,
0.003402,
0.003163
],
[
0.003402,
0.003163,
0.003402
],
[
0.003163,
0.003402,
0.003402
],
[
0.01... | [
[
0.0007955302701668284,
0.0000066596902373174375,
0.0000066596902373174375
],
[
0.0000066596902373174375,
0.0007955302701668284,
0.0000066596902373174375
],
[
0.0000066596902373174375,
0.0000066596902373174375,
0.0007955302701668284
]
] | null | null | null | null | null | null | 0.052289 | 0.01028 | null | CO_8646520177520917116634462 | 8646520177520917116634462848658261089547581970695147784743780416920461758228254519924772373389839457758484009132481449210568241847223818234224986717431004 | 3759739238538233863458901417082067418861886608592769848367683860601776529785665816731264202075105185833785000662351972170781035448858452901440209836003794 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
0.15728,
8.78139,
8.78139
],
[
8.78139,
0.15728,
8.78139
],
[
8.78139,
8.78139,
0.15728
],
[
8.78226,
8.78226,
5.7049
],
[
8.78226,
5.7049,
8.78226
],
[
5.7049,
8.78226,
8.78226
],
[
11.68657,
11.68657,
11.... | [
true,
true,
true
] | In32P33 | In32P33 | A33B32 | [
"In",
"P"
] | [
0.49230769230769234,
0.5076923076923077
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iP/iP_0_TipTd_tiA_sc3k2cl_d0lda10"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5304857307409502229931751 | 5304857307409502229931751843333597161485120996038896493314137938034428496704581056183556113696625199603444957400959015204666656753450465096779862602751421 | 2025-04-17T18:48:22 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -37.137926 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.11548534512231974,
0,
0
],
[
0,
0.11478994738305946,
0
],
[
0,
0,
0.08564744873850554
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1299430430877542792959654 | 12994304308775427929596549342424649661212369392493398062053089482475547241348348087334505502000300903821529073454793164454446929375200077475620645439915724 | 5523363381742929698437849030655587370565968144956344062864279043685101015985619097847430050205011590032596551802138668609637017706536750688311874198718909 | [
[
5.279679707,
0,
0
],
[
0,
5.360320773,
0
],
[
0,
0,
5.919964198
]
] | [
[
0,
0,
0
],
[
2.63984,
0,
2.95998
],
[
0,
2.68016,
2.95998
],
[
2.63984,
2.68016,
0
],
[
1.31992,
1.34008,
4.43997
],
[
3.95976,
1.34008,
1.47999
],
[
1.31992,
4.02024,
1.47999
],
[
3.95976,
4.02... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Strain/InP_strain_871"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5312334295146336418971378 | 5312334295146336418971378200513651792093269511958525189246679187866461303318965502737290036666238246906297326963678624605401276395517791167088760005877794 | 2025-04-17T18:16:17 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -29.083271 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.42561752627466626,
0,
0
],
[
0,
0.42561752627466626,
0
],
[
0,
0,
0.42561752627466626
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_4581349049894902774227540 | 4581349049894902774227540351450697880646399554615956687380490656950881942286335220587616057465968141685192696643265432170841231748912830163291059010314271 | 6989760654865540808286627182878848511762145603211056356836598982971006523056593201594021296025027993311724993702817790077857065245454708342377032646163841 | [
[
5.11,
0,
0
],
[
0,
5.11,
0
],
[
0,
0,
5.11
]
] | [
[
0,
0,
0
],
[
2.555,
0,
2.555
],
[
0,
2.555,
2.555
],
[
2.555,
2.555,
0
],
[
1.2775,
1.2775,
3.8325
],
[
3.8325,
1.2775,
1.2775
],
[
1.2775,
3.8325,
1.2775
],
[
3.8325,
3.8325,
3.8325
]
] | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"EOS/InP_eos_1111"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5309864303039573750430042 | 5309864303039573750430042035912356873681589383178579492766719594654675936889363276611285375657005502163199962996779311527812567868276484982571688148919469 | 2025-04-17T17:35:57 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -30.049027 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.39161968278297826,
0,
0
],
[
0,
0.39161968278297826,
0
],
[
0,
0,
0.39161968278297826
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1281857870972405782386337 | 12818578709724057823863373441014321555397841059708191458973772496965523813242855510154387478698904822331175627384298741335877222643556653959626154946800810 | 2708642789682187373983871241142936465808344273873726215675919628120284520496991931446454680397595292542746832143166686611322152209637261689125825894737825 | [
[
5.14,
0,
0
],
[
0,
5.14,
0
],
[
0,
0,
5.14
]
] | [
[
0,
0,
0
],
[
2.57,
0,
2.57
],
[
0,
2.57,
2.57
],
[
2.57,
2.57,
0
],
[
1.285,
1.285,
3.855
],
[
3.855,
1.285,
1.285
],
[
1.285,
3.855,
1.285
],
[
3.855,
3.855,
3.855
]
] | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"EOS/InP_eos_1141"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5309715345920800726259539 | 5309715345920800726259539712857203009827416187941633084358058951275677621369460036933004652100185394249755764367486829415708820475026363102315697041465608 | 2025-04-16T18:31:36 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -18.442395 | [
[
-2.965306,
0.030679,
-10.997889
],
[
-2.965306,
0.030679,
-10.997889
],
[
-2.965306,
0.030679,
-10.997889
],
[
-2.965306,
0.030679,
-10.997889
],
[
2.965306,
-0.030679,
10.997889
],
[
2.965306,
-0.030679,
10.997889
],
... | [
[
0.36175067247617154,
0.0005216528497230709,
0.060161107551220616
],
[
0.0005216528497230709,
-0.03206587172289863,
-0.004211489490235358
],
[
0.060161107551220616,
-0.004211489490235358,
0.2999217712714236
]
] | null | null | null | null | null | null | 11.390678 | 11.390678 | null | CO_8159166964942692398063278 | 8159166964942692398063278193093542290040867224423618658744982921678294359330265155118391415105237591620059286614835123919063809270811404103744750559877551 | 10262520838361218058565026751616679879941393291613875321413434286824447062466218310566866435983330030146018964892312474132097718826452604776310949776768130 | [
[
5.85,
5.8511,
0.150513642
],
[
0,
5.85,
0.476467716
],
[
0,
0,
5.85
]
] | [
[
0,
0,
0
],
[
2.925,
2.92555,
3.00026
],
[
0,
2.925,
3.16323
],
[
2.925,
5.85055,
0.31349
],
[
1.4625,
2.92528,
4.54425
],
[
4.3875,
5.85082,
1.6945
],
[
1.4625,
5.85027,
1.85748
],
[
4.3875,
8.7... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Shear/InP_shear_2031"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5316666719427301299717846 | 5316666719427301299717846590691234079044041330357983194373831641368338633269221029482191800096454069295104896477792801949222984750168583422340299021500393 | 2025-04-16T20:58:52 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -18.662223 | [
[
1.936698,
0.01801,
-10.904988
],
[
1.936698,
0.01801,
-10.904988
],
[
1.936698,
0.01801,
-10.904988
],
[
1.936698,
0.01801,
-10.904988
],
[
-1.936698,
-0.01801,
10.904988
],
[
-1.936698,
-0.01801,
10.904988
],
[
-1... | [
[
0.35739642718920894,
-0.00007964789795539626,
-0.03922067591313588
],
[
-0.00007964789795539626,
-0.032996050069438135,
-0.0020604220266000777
],
[
-0.03922067591313588,
-0.0020604220266000777,
0.29859359685396303
]
] | null | null | null | null | null | null | 11.075644 | 11.075644 | null | CO_1277413458150705537353679 | 12774134581507055373536795163281423383960674583576687136062094543219626701678550711201210352226611823610702480101328486953301146570572339938258126085828898 | 3869755583015523657945027121944546487424329438195721863333683256402087507461020505573410174922457777218263504211472725005225353845720032637526952300768330 | [
[
5.85,
5.8511,
0.438717676
],
[
0,
5.85,
0.224969866
],
[
0,
0,
5.85
]
] | [
[
0,
0,
0
],
[
2.925,
2.92555,
3.14436
],
[
0,
2.925,
3.03748
],
[
2.925,
5.85055,
0.33184
],
[
1.4625,
2.92528,
4.55342
],
[
4.3875,
5.85082,
1.84778
],
[
1.4625,
5.85027,
1.74091
],
[
4.3875,
8.... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Shear/InP_shear_331"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1092268456844653772191799 | 10922684568446537721917999552298221156572524478280117310393965893333592500151824057218653059391749399364785711293433269114721414913992821744991919276996729 | 2025-04-16T16:42:47 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -304.35013 | [
[
0.00461,
0.00461,
0.00461
],
[
0.002103,
0.002103,
0.002103
],
[
0.000481,
-0.000027,
-0.000027
],
[
-0.000027,
0.000481,
-0.000027
],
[
-0.000027,
-0.000027,
0.000481
],
[
0.002984,
0.000661,
0.001449
],
[
0.00298... | [
[
-0.0011879027413654794,
0.000008781803340117745,
0.000008781803340117745
],
[
0.000008781803340117745,
-0.0011879027413654794,
0.000008781803340117745
],
[
0.000008781803340117745,
0.000008781803340117745,
-0.0011879027413654794
]
] | null | null | null | null | null | null | 0.016885 | 0.004866 | null | CO_1192655321594489990056955 | 11926553215944899900569550085664014493988178155044746829080290152205460173212077531440343069380500405362869738191750935252606088629975659391912399147411709 | 1565160516405205119035564247386863464188423974723325801732859029945254346216160182407356009019546016172179881851734812297493110733480563824433965781795340 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
8.78119,
8.78119,
8.78119
],
[
10.3389,
10.3389,
10.3389
],
[
10.33821,
7.22389,
7.22389
],
[
7.22389,
10.33821,
7.22389
],
[
7.22389,
7.22389,
10.33821
],
[
1.46481,
10.24311,
7.31893
],
[
1.46481,
7.31893,
... | [
true,
true,
true
] | In33P31 | In33P31 | A33B31 | [
"In",
"P"
] | [
0.515625,
0.484375
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 64 | 2 | 3 | [
1,
1,
1
] | [
"s_aIn/aIn_0_Td_tdA_sc3k2cl_d0lda6"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5319254835909731469978481 | 5319254835909731469978481964663331340786202628742183131522370370794309654232729594180239802543784010432413114615121932348137448986171509763709717073143190 | 2025-04-16T21:37:17 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -18.128079 | [
[
4.271555,
0.006574,
-11.143026
],
[
4.271555,
0.006574,
-11.143026
],
[
4.271555,
0.006574,
-11.143026
],
[
4.271555,
0.006574,
-11.143026
],
[
-4.271555,
-0.006574,
11.143026
],
[
-4.271555,
-0.006574,
11.143026
],
[
... | [
[
0.3728165311148698,
-0.00002608950814619202,
-0.08601365680344847
],
[
-0.00002608950814619202,
-0.03401025161183029,
-0.0007441564085516832
],
[
-0.08601365680344847,
-0.0007441564085516832,
0.29958104728824164
]
] | null | null | null | null | null | null | 11.933702 | 11.933702 | null | CO_1253090774528607158833044 | 12530907745286071588330448679077659623144692679705906531124636575585651778947379686229562515674664502903669252220441474152753438023314988205885662273124241 | 5757993691002558881919999407934449619940644463975816027231576147446480522132383955899647046957136621951202710991271036986153575797856407034598618267984617 | [
[
5.85,
5.8511,
0.540039644
],
[
0,
5.85,
0.072993471
],
[
0,
0,
5.85
]
] | [
[
0,
0,
0
],
[
2.925,
2.92555,
3.19502
],
[
0,
2.925,
2.9615
],
[
2.925,
5.85055,
0.30652
],
[
1.4625,
2.92528,
4.54076
],
[
4.3875,
5.85082,
1.88578
],
[
1.4625,
5.85027,
1.65226
],
[
4.3875,
8.7... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Shear/InP_shear_2791"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5327716815082687095854990 | 5327716815082687095854990448740317216010411078915804536968875003898492895064240581943834511061074486657197743080137236702246138783349840736766476249879314 | 2025-04-16T16:55:31 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -18.021374 | [
[
-4.373526,
0.049063,
-11.175587
],
[
-4.373526,
0.049063,
-11.175587
],
[
-4.373526,
0.049063,
-11.175587
],
[
-4.373526,
0.049063,
-11.175587
],
[
4.373526,
-0.049063,
11.175587
],
[
4.373526,
-0.049063,
11.175587
],
... | [
[
0.37122992077054284,
0.0008372048266003509,
0.08874449180827793
],
[
0.0008372048266003509,
-0.03102295923852742,
-0.006571422815259196
],
[
0.08874449180827793,
-0.006571422815259196,
0.3017673855199473
]
] | null | null | null | null | null | null | 12.000995 | 12.000995 | null | CO_1253401394367785304960905 | 12534013943677853049609054810645993451166986160588248187903570023037365731014825583256531766639433493317761987187103796213754939816574922081929421757192214 | 8016258315591503118840096515022711071083393190606336238444787415323150736988737019019566264262962031879597417805036799281315724400242971420987577634106692 | [
[
5.85,
5.8511,
0.19229825
],
[
0,
5.85,
0.669487097
],
[
0,
0,
5.85
]
] | [
[
0,
0,
0
],
[
2.925,
2.92555,
3.02115
],
[
0,
2.925,
3.25974
],
[
2.925,
5.85055,
0.43089
],
[
1.4625,
2.92528,
4.60295
],
[
4.3875,
5.85082,
1.7741
],
[
1.4625,
5.85027,
2.01269
],
[
4.3875,
8.7... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Shear/InP_shear_351"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1036582232778677016487060 | 10365822327786770164870608525571881820156515383886656117808978876651537524697969716108923030117614498294267463763722253039358858130872739001292755610748850 | 2025-04-16T21:56:50 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -38.088841 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.06560985139547981,
0,
0
],
[
0,
0.05020112574095552,
0
],
[
0,
0,
0.06805612975775112
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_7331009498091228615341773 | 7331009498091228615341773530354317902253414650927318069764579158216612593062363373738840426493238197026705058933616305240918320294345374723389436229944584 | 1301912712392341399722034768454483545042713066057033590072842205641791945178601774943442901112185017096033049939292740525526107686456946424984580173482253 | [
[
5.553159217,
0,
0
],
[
0,
5.854181466,
0
],
[
0,
0,
5.462597775
]
] | [
[
0,
0,
0
],
[
2.77658,
0,
2.7313
],
[
0,
2.92709,
2.7313
],
[
2.77658,
2.92709,
0
],
[
1.38829,
1.46355,
4.09695
],
[
4.16487,
1.46355,
1.36565
],
[
1.38829,
4.39064,
1.36565
],
[
4.16487,
4.3906... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Strain/InP_strain_721"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1093579765448530604580039 | 10935797654485306045800396007163874913901889785902218410139831309685278956740377543719919268475856953846088925209115442077189937896880965079423774173422094 | 2025-04-16T18:16:00 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -30.947048 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.35960115290679945,
0,
0
],
[
0,
0.35960115290679945,
0
],
[
0,
0,
0.35960115290679945
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_5240180380533233831951570 | 524018038053323383195157076579300713855699590203083737161221475059187406166657291908571778820179616536886016607576144714438145229296710428178162464407391 | 11387160898515914464877839260675257963150664349614758976501732469802961623629386482569191747648128039563917651397582953137619133119758055536392659700262946 | [
[
5.17,
0,
0
],
[
0,
5.17,
0
],
[
0,
0,
5.17
]
] | [
[
0,
0,
0
],
[
2.585,
0,
2.585
],
[
0,
2.585,
2.585
],
[
2.585,
2.585,
0
],
[
1.2925,
1.2925,
3.8775
],
[
3.8775,
1.2925,
1.2925
],
[
1.2925,
3.8775,
1.2925
],
[
3.8775,
3.8775,
3.8775
]
] | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"EOS/InP_eos_1171"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1093394906378788253772469 | 10933949063787882537724693442079777926673189415481641701446076734007332321484113665309792310736517219014300711718762481965877059974061030225935486874840433 | 2025-04-16T15:44:21 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -312.394799 | [
[
-0.004238,
0.004415,
0.004415
],
[
0.004415,
-0.004238,
0.004415
],
[
0.004415,
0.004415,
-0.004238
],
[
-0.00729,
-0.00729,
-0.004484
],
[
-0.00729,
-0.004484,
-0.00729
],
[
-0.004484,
-0.00729,
-0.00729
],
[
-0.0... | [
[
0.0003546737560783162,
0.000007446120387178727,
0.000007446120387178727
],
[
0.000007446120387178727,
0.0003546737560783162,
0.000007446120387178727
],
[
0.000007446120387178727,
0.000007446120387178727,
0.0003546737560783162
]
] | null | null | null | null | null | null | 0.035107 | 0.014417 | null | CO_3314193850059343628245951 | 3314193850059343628245951276603332977890955965965410208242052691446366460816661012436415124753976200047675084304371410885178817319773540109388235181976652 | 12218362017094301052453425112604261719537225482278561402227125257650572348137595544680113980655733444406039201127607114994311892060045009933299984879156539 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
0.03765,
8.80382,
8.80382
],
[
8.80382,
0.03765,
8.80382
],
[
8.80382,
8.80382,
0.03765
],
[
8.83489,
8.83489,
5.59552
],
[
8.83489,
5.59552,
8.83489
],
[
5.59552,
8.83489,
8.83489
],
[
-0.00281,
-0.00281,
... | [
true,
true,
true
] | In32P33 | In32P33 | A33B32 | [
"In",
"P"
] | [
0.49230769230769234,
0.5076923076923077
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iP/iP_0_TipC3vm_tiC_sc3k2cl_d0lda6"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1093355796722538716829041 | 1093355796722538716829041763792517086272128917249581888151769481023701027737697543550442748122597705244586847674688311833832078470298808379079678533084273 | 2025-04-16T21:29:37 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -311.689259 | [
[
0.017218,
-0.003494,
-0.003494
],
[
-0.003494,
0.017218,
-0.003494
],
[
-0.003494,
-0.003494,
0.017218
],
[
-0.001913,
-0.001913,
-0.010907
],
[
-0.001913,
-0.010907,
-0.001913
],
[
-0.010907,
-0.001913,
-0.001913
],
[... | [
[
0.0007767433276979198,
-0.000017020595386283644,
-0.000017020595386283644
],
[
-0.000017020595386283644,
0.0007767433276979198,
-0.000017020595386283644
],
[
-0.000017020595386283644,
-0.000017020595386283644,
0.0007767433276979198
]
] | null | null | null | null | null | null | 0.048844 | 0.008208 | null | CO_4986560998526063924916994 | 498656099852606392491699495850197121583225344510678930259131139562693597755369863189239644071007723265674869719035609983208423714274557619820750442880231 | 11654465241814808264301458004451940744307847258391120719287221099868264214670426749302820577178778006019635156856210189563290207440106478964850062919524107 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
0.15489,
8.78132,
8.78132
],
[
8.78132,
0.15489,
8.78132
],
[
8.78132,
8.78132,
0.15489
],
[
8.78237,
8.78237,
5.70756
],
[
8.78237,
5.70756,
8.78237
],
[
5.70756,
8.78237,
8.78237
],
[
11.68872,
11.68872,
... | [
true,
true,
true
] | In32P33 | In32P33 | A33B32 | [
"In",
"P"
] | [
0.49230769230769234,
0.5076923076923077
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iP/iP_0_TipTd_tiA_sc3k2cl_d0lda8"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5333468680587861533890606 | 5333468680587861533890606207303020234451934455793179073958418366869168195659051731305163111196379970299035274295880612902939484226437828046139427625727949 | 2025-04-17T18:16:17 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -312.214791 | [
[
0.002822,
0.002822,
0.088459
],
[
0.00648,
0.00648,
-0.01428
],
[
0.011743,
-0.000358,
-0.020228
],
[
-0.000358,
0.011743,
-0.020228
],
[
-0.005012,
-0.00067,
0.001369
],
[
0.010415,
-0.002385,
-0.005633
],
[
-0.00... | [
[
-0.0006458151907642667,
0.0014323327217533194,
0.000020203765040484108
],
[
0.0014323327217533194,
-0.0006458151907642667,
0.000020203765040484108
],
[
0.000020203765040484108,
0.000020203765040484108,
0.0019713619328828496
]
] | null | null | null | null | null | null | 0.088549 | 0.016335 | null | CO_5784465591418972285923744 | 5784465591418972285923744848288097250520383976767278159164506031621488901310247411045415058063623159868660888886567972662676079619087290197499119669033032 | 10661525254652188632403114838808650409522321805937172903215877348401759341031791229742772527076156525178344929393006496929794113467810077553261807863348313 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
8.78192,
8.78192,
8.25426
],
[
0.05521,
0.05521,
8.71533
],
[
0.06958,
8.79433,
0.04562
],
[
8.79433,
0.06958,
0.04562
],
[
0.05397,
8.806,
5.75625
],
[
11.68137,
5.88003,
8.79623
],
[
8.806,
0.05397,
5.756... | [
true,
true,
true
] | In32P33 | In32P33 | A33B32 | [
"In",
"P"
] | [
0.49230769230769234,
0.5076923076923077
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iP/iP_0_001iC2v_tdC_sc3k2cl_d0lda7"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5344967284947334793162684 | 5344967284947334793162684927695676846924872195897796307000789742170781605310615431386693537707426373889779537648916284138807417403296966896965994834847618 | 2025-04-16T16:07:30 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -304.313454 | [
[
0.009518,
0.009518,
-0.022124
],
[
-0.025283,
-0.025283,
-0.044674
],
[
0.024412,
-0.034597,
0.098651
],
[
-0.034597,
0.024412,
0.098651
],
[
0.018613,
0.018613,
-0.050713
],
[
0.001504,
0.002735,
0.005225
],
[
0.0... | [
[
-0.0019280583425674714,
0.001595161211829362,
0.0000634511817737292
],
[
0.001595161211829362,
-0.0019280583425674714,
0.0000634511817737292
],
[
0.0000634511817737292,
0.0000634511817737292,
-0.00037502107582869555
]
] | null | null | null | null | null | null | 0.107354 | 0.036687 | null | CO_1039495598267778013889789 | 10394955982677780138897896518283211682652022223135564900149273356093439077318608306307612181035768680361913649583625595590650869488625005946776689706812666 | 11862876272470807232563385697771422239818047790500263993555439312052329739903348357324017228277843421933204986476721297031908408293301331056108362163400905 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
8.78238,
8.78238,
8.87551
],
[
10.35893,
10.35893,
10.36137
],
[
10.24644,
7.31651,
7.09204
],
[
7.31651,
10.24644,
7.09204
],
[
7.20705,
7.20705,
10.36034
],
[
1.47536,
10.26318,
7.3344
],
[
1.42875,
7.34421,
... | [
true,
true,
true
] | In33P31 | In33P31 | A33B31 | [
"In",
"P"
] | [
0.515625,
0.484375
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 64 | 2 | 3 | [
1,
1,
1
] | [
"s_aIn/aIn_0_C2v001_tdA_sc3k2cl_d0lda6"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5342776725688413705304005 | 5342776725688413705304005184344032672539551211999321352919506366821539067319831512924971798481626329922723788029094364722351854361393156913708599707641126 | 2025-04-16T18:46:38 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -18.268774 | [
[
-3.574562,
0.04168,
-11.072169
],
[
-3.574562,
0.04168,
-11.072169
],
[
-3.574562,
0.04168,
-11.072169
],
[
-3.574562,
0.04168,
-11.072169
],
[
3.574562,
-0.04168,
11.072169
],
[
3.574562,
-0.04168,
11.072169
],
[
... | [
[
0.36503054807276836,
0.0006660002312773732,
0.07265332578743867
],
[
0.0006660002312773732,
-0.03122822999065947,
-0.00573404322640332
],
[
0.07265332578743867,
-0.00573404322640332,
0.3009870782905385
]
] | null | null | null | null | null | null | 11.634954 | 11.634954 | null | CO_2428979850414777282919631 | 2428979850414777282919631703472602173955566832988678234789551932566992742134468604040072805572320808925915351271713501923712474308813720596395019096949438 | 4630620671217720654576043782465975674815536458038905319805301737416007668465989334470689556026906835859916755862009784839510566899762006513857006943236571 | [
[
5.85,
5.8511,
0.225497372
],
[
0,
5.85,
0.617164486
],
[
0,
0,
5.85
]
] | [
[
0,
0,
0
],
[
2.925,
2.92555,
3.03775
],
[
0,
2.925,
3.23358
],
[
2.925,
5.85055,
0.42133
],
[
1.4625,
2.92528,
4.59817
],
[
4.3875,
5.85082,
1.78591
],
[
1.4625,
5.85027,
1.98175
],
[
4.3875,
8.... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Shear/InP_shear_2021"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5341719214925411041350893 | 5341719214925411041350893125602170381496296168899545964688970229510493102222753743465810034108156228421805014111207686351040763479798105285438559774520683 | 2025-04-16T16:08:10 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -300.904233 | [
[
0.010631,
0.010631,
-0.013346
],
[
-0.000744,
-0.014382,
0.005099
],
[
-0.014382,
-0.000744,
0.005099
],
[
-0.001461,
-0.001461,
-0.01368
],
[
-0.009713,
-0.002349,
0.002253
],
[
-0.004058,
-0.00811,
-0.000488
],
[
... | [
[
-0.011016332263784337,
-0.000028180413703362913,
-0.000011584240937639327
],
[
-0.000028180413703362913,
-0.011016332263784337,
-0.000011584240937639327
],
[
-0.000011584240937639327,
-0.000011584240937639327,
-0.00881279867443688
]
] | null | null | null | null | null | null | 0.02986 | 0.011909 | null | CO_1377808625698512250850204 | 1377808625698512250850204658983148121396714525478528242220631593080143670945265157546695413464467789712469345377793094516403509077568319632622397494598610 | 12701321773794218033083171276089747644871084362062572378277960793003260339133008089476297031744531956470965669890688127557083120604957608797203068477095196 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
10.02833,
10.02833,
10.22164
],
[
10.03176,
7.52553,
7.34096
],
[
7.52553,
10.03176,
7.34096
],
[
7.52616,
7.52616,
10.22268
],
[
1.43357,
10.24473,
7.34334
],
[
1.43271,
7.31213,
10.21943
],
[
10.24473,
1.4335... | [
true,
true,
true
] | In32P31 | In32P31 | A32B31 | [
"In",
"P"
] | [
0.5079365079365079,
0.49206349206349204
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 63 | 2 | 3 | [
1,
1,
1
] | [
"s_vP/vP_0_D2d_tdA_sc3k2cl_d0lda17",
"s_vP/vP_0_Td_tdA_sc3k2cl_d0lda17"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5348971690439724510086611 | 5348971690439724510086611312513832187618010080285668573045002419083079285359753327000652845193708997011819441697916236519204099331215417888842797123446204 | 2025-04-16T21:57:13 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -312.397869 | [
[
0.004203,
0.004203,
0.004203
],
[
-0.00184,
-0.001353,
-0.001353
],
[
-0.001353,
-0.00184,
-0.001353
],
[
-0.001353,
-0.001353,
-0.00184
],
[
-0.000319,
-0.007994,
-0.002635
],
[
-0.000319,
-0.002635,
-0.007994
],
[
... | [
[
0.00029966733615190697,
0.000025109591213428348,
0.000025109591213428348
],
[
0.000025109591213428348,
0.00029966733615190697,
0.000025109591213428348
],
[
0.000025109591213428348,
0.000025109591213428348,
0.00029966733615190697
]
] | null | null | null | null | null | null | 0.009389 | 0.005034 | null | CO_9156119810383757576653656 | 9156119810383757576653656798773906498049447104109113895762622166916530162574053480738178929643155266073788516786370106027056334176066943628556825590774860 | 1018825557978605255076237986916934824701484863384636598649963273639084273944683060943755582750404312358911885379191860909107109548793777237698002016024361 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
10.16633,
10.16633,
10.16633
],
[
10.51491,
7.27886,
7.27886
],
[
7.27886,
10.51491,
7.27886
],
[
7.27886,
7.27886,
10.51491
],
[
1.50999,
10.27957,
7.32037
],
[
1.50999,
7.32037,
10.27957
],
[
10.27957,
1.5099... | [
true,
true,
true
] | In32P33 | In32P33 | A33B32 | [
"In",
"P"
] | [
0.49230769230769234,
0.5076923076923077
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iP/iP_0_TiiC3vm_tiC_sc3k2cl_d0lda15"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5345265815933416752287792 | 5345265815933416752287792512851522971015890485076829897254601599749435626754577574147865354999361973668784385784214177080689022675126642645201153397319985 | 2025-04-16T20:41:25 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -18.312731 | [
[
3.635942,
0.010228,
-11.061544
],
[
3.635942,
0.010228,
-11.061544
],
[
3.635942,
0.010228,
-11.061544
],
[
3.635942,
0.010228,
-11.061544
],
[
-3.635942,
-0.010228,
11.061544
],
[
-3.635942,
-0.010228,
11.061544
],
[
... | [
[
0.3675489657975167,
-0.00007278847942605056,
-0.07337095578220536
],
[
-0.00007278847942605056,
-0.03371485970942961,
-0.001164241180269256
],
[
-0.07337095578220536,
-0.001164241180269256,
0.29922762183398854
]
] | null | null | null | null | null | null | 11.643794 | 11.643794 | null | CO_5068950268775532136401543 | 506895026877553213640154352136870305993205100460774156055382197071337017853928788440355773832477936154989722578167338652237411028728629412592864404000038 | 9118871143073146395442698272621753906506271183051642169202744508209842527544710049454454724215837088481778310024996124648688870882512093211904830182327734 | [
[
5.85,
5.8511,
0.516421328
],
[
0,
5.85,
0.117563184
],
[
0,
0,
5.85
]
] | [
[
0,
0,
0
],
[
2.925,
2.92555,
3.18321
],
[
0,
2.925,
2.98378
],
[
2.925,
5.85055,
0.31699
],
[
1.4625,
2.92528,
4.546
],
[
4.3875,
5.85082,
1.87921
],
[
1.4625,
5.85027,
1.67978
],
[
4.3875,
8.77... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Shear/InP_shear_1301"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5350001181232179905508908 | 535000118123217990550890850798643128049371903948148764983026784849104259650368356841839549514549315688306514412307597691864548888306849109349469064960175 | 2025-04-16T16:45:11 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -33.556594 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.06782131170141714,
0,
0
],
[
0,
-0.06782131170141714,
0
],
[
0,
0,
-0.06782131170141714
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1084209027652540615868591 | 10842090276525406158685913478953114403701572579491712718262333407131885390220059602915592246294538616257713055805535208000004247521516875342552134691381269 | 2955269643428908293452536429122240022928129705023460514381054527817205768410215622603095349751015189279210209000435018829716401591898645161565410933593462 | [
[
6.69,
0,
0
],
[
0,
6.69,
0
],
[
0,
0,
6.69
]
] | [
[
0,
0,
0
],
[
3.345,
0,
3.345
],
[
0,
3.345,
3.345
],
[
3.345,
3.345,
0
],
[
1.6725,
1.6725,
5.0175
],
[
5.0175,
1.6725,
1.6725
],
[
1.6725,
5.0175,
1.6725
],
[
5.0175,
5.0175,
5.0175
]
] | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"EOS/InP_eos_2691"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1094142443336210359411844 | 10941424433362103594118445890125909549842758229669431119768280149014860086206761427081741452024469879396914256831566201066749126068009166969311939166001804 | 2025-04-16T21:21:56 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -309.838024 | [
[
0.088309,
0.088309,
0.136872
],
[
0.088309,
0.136872,
0.088309
],
[
0.136872,
0.088309,
0.088309
],
[
0.089062,
0.07471,
-0.033315
],
[
0.089062,
-0.033315,
0.07471
],
[
0.07471,
0.089062,
-0.033315
],
[
0.07471,
... | [
[
-0.0072388273860898925,
-0.0004400451179021474,
-0.0004400451179021474
],
[
-0.0004400451179021474,
-0.0072388273860898925,
-0.0004400451179021474
],
[
-0.0004400451179021474,
-0.0004400451179021474,
-0.0072388273860898925
]
] | null | null | null | null | null | null | 0.962547 | 0.236153 | null | CO_1305621573893601332313274 | 13056215738936013323132749770251707152099915906574393552507132145538602365506088309554011782187718390938560815098868218108886933569852661290421600809283520 | 7614866526858718590466965623500225525700014549646127072890759224570129470821505337449299199190559112686269884319995742871930488663593545476458464253079560 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
11.66532,
11.66532,
8.82589
],
[
11.66532,
8.82589,
11.66532
],
[
8.82589,
11.66532,
11.66532
],
[
-0.03818,
8.78599,
5.92093
],
[
-0.03818,
5.92093,
8.78599
],
[
8.78599,
-0.03818,
5.92093
],
[
8.78599,
5.9209... | [
true,
true,
true
] | In31P33 | In31P33 | A33B31 | [
"In",
"P"
] | [
0.484375,
0.515625
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 64 | 2 | 3 | [
1,
1,
1
] | [
"s_aP/aP_0_C3vTS_tdC_sc3k2cl_d0lda26"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1094299476229916418633241 | 10942994762299164186332415236822018502993018922796892020908491079426308741131991426310479074554142129818816370908208968462231869074473174886022805513214704 | 2025-04-17T18:06:06 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -38.608826 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0015549346855130446,
0,
0
],
[
0,
-0.017877011577973466,
0
],
[
0,
0,
-0.01913452587061992
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_3068394992561243863661212 | 3068394992561243863661212639337564557309843616704264002866351439988305163351472553542485305233772974232967006660663330204601246333297632033677457078694032 | 10476744064337455451526611318629254669345814695831910572236792664095530360441284303904218841133441873796578463381062142268391363951265344215119461586025577 | [
[
5.619283723,
0,
0
],
[
0,
6.012557815,
0
],
[
0,
0,
6.03431227
]
] | [
[
0,
0,
0
],
[
2.80964,
0,
3.01716
],
[
0,
3.00628,
3.01716
],
[
2.80964,
3.00628,
0
],
[
1.40482,
1.50314,
4.52573
],
[
4.21446,
1.50314,
1.50858
],
[
1.40482,
4.50942,
1.50858
],
[
4.21446,
4.50... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Strain/InP_strain_241"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1094219945050366109169856 | 10942199450503661091698568707091374401829560786469636009638790279756122634837990429250546445418111681237510625511125286621679905667813914135480506424343304 | 2025-04-16T16:23:41 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -311.816791 | [
[
-0.016842,
0.013465,
0.013465
],
[
0.013465,
-0.016842,
0.013465
],
[
0.013465,
0.013465,
-0.016842
],
[
-0.007771,
-0.007771,
0.003393
],
[
-0.007771,
0.003393,
-0.007771
],
[
0.003393,
-0.007771,
-0.007771
],
[
-... | [
[
-0.001278154963325751,
0.0011896940544846078,
0.0011896940544846078
],
[
0.0011896940544846078,
-0.001278154963325751,
0.0011896940544846078
],
[
0.0011896940544846078,
0.0011896940544846078,
-0.001278154963325751
]
] | null | null | null | null | null | null | 0.072064 | 0.026632 | null | CO_1440550068715393364775451 | 1440550068715393364775451529870337395449686653165677542776244171608055601119507440343082347393469603043765365241705934525572750588160337117536011478045009 | 3568946482974203862403174247128804360892614912600355984236966392289737191951660955780191714762131894382994767480068635729511577471134597689348171972566544 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
11.18938,
8.19367,
8.19367
],
[
8.19367,
11.18938,
8.19367
],
[
8.19367,
8.19367,
11.18938
],
[
8.20207,
8.20207,
5.29611
],
[
8.20207,
5.29611,
8.20207
],
[
5.29611,
8.20207,
8.20207
],
[
11.33893,
11.33893,
... | [
true,
true,
true
] | In32P33 | In32P33 | A33B32 | [
"In",
"P"
] | [
0.49230769230769234,
0.5076923076923077
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iP/iP_0_TipC3vp_tiA_sc3k2cl_d0lda4"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1094373643094983279845045 | 109437364309498327984504523003905150302224593057042360280295574010243537595506280577959782508294296123214829948650372814232333160417646555129087542947827 | 2025-04-16T17:55:11 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -308.908347 | [
[
0.001945,
0.001945,
0.075876
],
[
-0.053729,
-0.053729,
-0.021846
],
[
0.025479,
-0.028531,
0.04068
],
[
-0.028531,
0.025479,
0.04068
],
[
0.061045,
0.061045,
-0.020504
],
[
0.009001,
0.004451,
0.001203
],
[
0.0160... | [
[
0.003409642812833136,
-0.0004078077232669603,
0.0000515236578341663
],
[
-0.0004078077232669603,
0.003409642812833136,
0.0000515236578341663
],
[
0.0000515236578341663,
0.0000515236578341663,
0.0029137986033455922
]
] | null | null | null | null | null | null | 0.102062 | 0.032625 | null | CO_1123545922788880224585052 | 11235459227888802245850524787071676371838839949462407006008242985817444800613851144965670231331366811168255215938882207103285142927440779151963856115988302 | 7474460989203040558750712571217831935949513860280950326979187801924770807673533493824076161252818555978301384612362764882113716002915189733594818426327416 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
8.78261,
8.78261,
9.05186
],
[
10.42166,
10.42166,
10.36058
],
[
10.53282,
7.0314,
7.10914
],
[
7.0314,
10.53282,
7.10914
],
[
7.14346,
7.14346,
10.35984
],
[
1.48753,
10.23283,
7.31894
],
[
1.48768,
7.35313,
... | [
true,
true,
true
] | In33P32 | In33P32 | A33B32 | [
"In",
"P"
] | [
0.5076923076923077,
0.49230769230769234
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iIn/iIn_0_001pC2v_tdA_sc3k2cl_d0lda7"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5353089744140948557512831 | 535308974414094855751283168862470158380130510733956707905120910731727656207727724361505486940695612797109545909024849702931728825632677803310453343117555 | 2025-04-16T18:54:58 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -1,045.129497 | [
[
-0.108725,
-0.108725,
-0.468483
],
[
0.193442,
0.193442,
0.451639
],
[
-0.018849,
-0.045887,
-0.012599
],
[
-0.045887,
-0.018849,
-0.012599
],
[
-0.04097,
-0.04097,
-0.004251
],
[
-0.018717,
-0.002376,
0.007745
],
[
... | [
[
-0.0032508151301067845,
0.0008313378080220206,
0.000792609243895915
],
[
0.0008313378080220206,
-0.0032508151301067845,
0.000792609243895915
],
[
0.000792609243895915,
0.000792609243895915,
-0.003618477466676064
]
] | null | null | null | null | null | null | 0.528032 | 0.014018 | null | CO_2584633119533323243124633 | 2584633119533323243124633613481357019973950048396830914121324070283247056467031853667086833714662060746557947914866091934478830184410674872081802353505919 | 1502302492304114406739713206143086403904639043665421433584603992264578929830793321577733030818067925975992070977054907585415448611202196655297879664110277 | [
[
17.561274918,
0,
0
],
[
0,
17.561274918,
0
],
[
0,
0,
17.561274918
]
] | [
[
9.75568,
9.75568,
7.97524
],
[
10.44323,
10.44323,
10.41672
],
[
10.24976,
6.96549,
7.14555
],
[
6.96549,
10.24976,
7.14555
],
[
7.29976,
7.29976,
10.25094
],
[
13.2185,
10.32149,
7.38084
],
[
13.17857,
7.34782... | [
true,
true,
true
] | In109P108 | In109P108 | A109B108 | [
"In",
"P"
] | [
0.5023041474654378,
0.4976958525345622
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 217 | 2 | 3 | [
1,
1,
1
] | [
"iIn/iIn_0_110pCs_tdA_sc3k2cl_d0lda1"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5355612841776830422434878 | 5355612841776830422434878232480707847067592048830931439648583599336470374966040927592210412460091225763729848398309900383289004473471631210048699265883460 | 2025-04-16T21:43:25 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -1,044.418397 | [
[
0,
0,
-0.007318
],
[
0,
0,
0.007318
],
[
0.000451,
0.000451,
0.005951
],
[
0.001684,
-0.000495,
0.004861
],
[
-0.000495,
0.001684,
0.004861
],
[
0.001684,
0.000495,
-0.004861
],
[
0.000451,
-0.000451,
-0.00... | [
[
-0.0029126688901938073,
0,
0
],
[
0,
-0.0029126688901938073,
0
],
[
0,
0,
-0.0012411927462822707
]
] | null | null | null | null | null | null | 0.007318 | 0.00203 | null | CO_7622425440993633867976102 | 7622425440993633867976102251801227246464889198591797543779560460120107369383288660967404137958847558069061786596731489957658297206763108951628662144142762 | 6542124619631900728399162099662075649504942990216711072962937158209092380083641919234642642710337895146091959807750892391766908499850168455231586745330504 | [
[
17.561274918,
0,
0
],
[
0,
17.561274918,
0
],
[
0,
0,
17.561274918
]
] | [
[
8.78064,
8.78064,
10.06944
],
[
8.78064,
8.78064,
7.49183
],
[
11.66548,
11.66548,
8.78666
],
[
11.86537,
8.74032,
11.9053
],
[
8.74032,
11.86537,
11.9053
],
[
11.86537,
8.82095,
5.65598
],
[
11.66548,
5.89579,... | [
true,
true,
true
] | In109P108 | In109P108 | A109B108 | [
"In",
"P"
] | [
0.5023041474654378,
0.4976958525345622
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 217 | 2 | 3 | [
1,
1,
1
] | [
"iIn/iIn_0_001iD2d_tdC_sc3k2cl_d0lda7"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1094513704143154140654300 | 10945137041431541406543007710532561080523943928494520851377930814034500952180589302636861457812298589050679587872495125605220545367766624028492254649333823 | 2025-04-16T20:58:52 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -311.72513 | [
[
-0.00697,
0.008782,
0.008782
],
[
0.008782,
-0.00697,
0.008782
],
[
0.008782,
0.008782,
-0.00697
],
[
0.016165,
0.016165,
0.01036
],
[
0.016165,
0.01036,
0.016165
],
[
0.01036,
0.016165,
0.016165
],
[
0.014554,
... | [
[
0.0005295421172581874,
-0.000143979132515875,
-0.000143979132515875
],
[
-0.000143979132515875,
0.0005295421172581874,
-0.000143979132515875
],
[
-0.000143979132515875,
-0.000143979132515875,
0.0005295421172581874
]
] | null | null | null | null | null | null | 0.084339 | 0.026505 | null | CO_4855660337808439487389026 | 4855660337808439487389026219163106164231102996818606561497191312683649479437161199246376276226847570941200951484162722566776492165380189196629062021004176 | 5632752385609472942973235879178323854092557662106089549726260773225999314777220133136688512963569424918010418728549416917181251414030125266621958833996439 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
0.1865,
8.77762,
8.77762
],
[
8.77762,
0.1865,
8.77762
],
[
8.77762,
8.77762,
0.1865
],
[
8.77595,
8.77595,
5.74267
],
[
8.77595,
5.74267,
8.77595
],
[
5.74267,
8.77595,
8.77595
],
[
0.0196,
0.0196,
0.0196
... | [
true,
true,
true
] | In32P33 | In32P33 | A33B32 | [
"In",
"P"
] | [
0.49230769230769234,
0.5076923076923077
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iP/iP_0_TipTd_tiA_sc3k2cl_d0lda23"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1038312639395022624784845 | 10383126393950226247848458628412618231592307735555956706952607332244504333244697416564384054918656270377897802681484474346461653925674042386804822895126560 | 2025-04-16T19:03:50 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -18.669224 | [
[
-1.882208,
0.018006,
-10.901702
],
[
-1.882208,
0.018006,
-10.901702
],
[
-1.882208,
0.018006,
-10.901702
],
[
-1.882208,
0.018006,
-10.901702
],
[
1.882208,
-0.018006,
10.901702
],
[
1.882208,
-0.018006,
10.901702
],
... | [
[
0.35714465719408905,
0.0002561577760353748,
0.038124592012521274
],
[
0.0002561577760353748,
-0.032956984463819235,
-0.0021233177140616032
],
[
0.038124592012521274,
-0.0021233177140616032,
0.29860096183473156
]
] | null | null | null | null | null | null | 11.063008 | 11.063008 | null | CO_1232998924484351545515442 | 12329989244843515455154426563405466409723383692103383177856706422858980926339402546896335426113296050566643540173694652127320325087604136878226216456688290 | 5819448597074224683300536106924070512440560928589080156101228517330617825392270776243083403393410464635269368686018725217563433907768722033323191115527508 | [
[
5.85,
5.8511,
0.027539086
],
[
0,
5.85,
0.235279638
],
[
0,
0,
5.85
]
] | [
[
0,
0,
0
],
[
2.925,
2.92555,
2.93877
],
[
0,
2.925,
3.04264
],
[
2.925,
5.85055,
0.13141
],
[
1.4625,
2.92528,
4.4532
],
[
4.3875,
5.85082,
1.54197
],
[
1.4625,
5.85027,
1.64584
],
[
4.3875,
8.7... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Shear/InP_shear_2261"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_1038553171588805703665266 | 10385531715888057036652668905754375560494300268080087155394839110765324478922074917480132833625127262606410722070620231104844616565799332263300360763253601 | 2025-04-16T18:09:42 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -309.320742 | [
[
-0.000372,
-0.000372,
-0.049223
],
[
0.005477,
0.005477,
-0.014231
],
[
0.001996,
-0.008348,
-0.002872
],
[
-0.008348,
0.001996,
-0.002872
],
[
0.002015,
0.002015,
0.011981
],
[
0.000662,
0.012897,
0.015551
],
[
0.... | [
[
0.0031327320189541994,
0.002691176455843588,
0.0022623598128589046
],
[
0.002691176455843588,
0.0031327320189541994,
0.0022623598128589046
],
[
0.0022623598128589046,
0.0022623598128589046,
0.0011170616127867043
]
] | null | null | null | null | null | null | 0.049226 | 0.010253 | null | CO_1112929314404430324802548 | 11129293144044303248025480087415605400476708993999323538342238656049606026842473564158662407779467052902578259201396082086169604403137334784790001436554077 | 3617429078891096788664541441568573956566892789373640263564708541114796293965388288145512672186911713712847543846601850758106114006435691079979556560356061 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
9.78229,
9.78229,
7.90319
],
[
10.4554,
10.4554,
10.4139
],
[
10.24801,
6.96348,
7.15754
],
[
6.96348,
10.24801,
7.15754
],
[
7.32589,
7.32589,
10.2596
],
[
1.50465,
10.30765,
7.38185
],
[
1.47533,
7.34135,
... | [
true,
true,
true
] | In33P32 | In33P32 | A33B32 | [
"In",
"P"
] | [
0.5076923076923077,
0.49230769230769234
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iIn/iIn_0_110pCs_tdA_sc3k2cl_d0lda12",
"s_iIn/iIn_0_BpCs_tdA_sc3k2cl_d0lda12"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1095546808365872140257208 | 10955468083658721402572083648431100931143766758287566165125067259034815299304046490994869059670953721077807119558062550212833231434192737750325682105095751 | 2025-04-16T18:59:11 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -300.887445 | [
[
0.030286,
0.030286,
0.030286
],
[
0.019641,
-0.050947,
-0.050947
],
[
-0.050947,
0.019641,
-0.050947
],
[
-0.050947,
-0.050947,
0.019641
],
[
0.012131,
-0.018963,
-0.002536
],
[
0.012131,
-0.002536,
-0.018963
],
[
... | [
[
-0.010454265642471173,
-0.00007449865292654256,
-0.00007449865292654256
],
[
-0.00007449865292654256,
-0.010454265642471173,
-0.00007449865292654256
],
[
-0.00007449865292654256,
-0.00007449865292654256,
-0.010454265642471173
]
] | null | null | null | null | null | null | 0.080991 | 0.036708 | null | CO_6023640764436323404323432 | 6023640764436323404323432503151508224476581528460844721941180699302753811323174523493262909088637256223835789596510799130251470824160703154397069189679047 | 3733686319957106271577036398938335624394430037983919010416150900452895814564390555820914808503977369375309121711287599917143963957036747151309013927138603 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
10.04522,
10.04522,
10.04522
],
[
10.10381,
7.47452,
7.47452
],
[
7.47452,
10.10381,
7.47452
],
[
7.47452,
7.47452,
10.10381
],
[
1.45228,
10.24629,
7.31497
],
[
1.45228,
7.31497,
10.24629
],
[
10.24629,
1.4522... | [
true,
true,
true
] | In32P31 | In32P31 | A32B31 | [
"In",
"P"
] | [
0.5079365079365079,
0.49206349206349204
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 63 | 2 | 3 | [
1,
1,
1
] | [
"s_vP/vP_0_C3v_tdA_sc3k2cl_d0lda3"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5369876830815900633820883 | 5369876830815900633820883872415751789475821673529578106402072648516929579828237976571607503034816619306108502128017894831472724256758692556038213942100536 | 2025-04-16T18:04:13 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -33.465611 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.06776745996067901,
0,
0
],
[
0,
-0.06776745996067901,
0
],
[
0,
0,
-0.06776745996067901
]
] | null | null | null | null | null | null | 0 | 0 | null | CO_1967035149058952656840575 | 1967035149058952656840575326552613168785872040161855490936629326346353075764215576087815025210046478953690549035372580115961554752146189027929430106606728 | 1570564381892442493532767913270485410396543936080823005397834623151786208746947737437740926321599252211027971135330450276463293006348657348656634800298135 | [
[
6.7,
0,
0
],
[
0,
6.7,
0
],
[
0,
0,
6.7
]
] | [
[
0,
0,
0
],
[
3.35,
0,
3.35
],
[
0,
3.35,
3.35
],
[
3.35,
3.35,
0
],
[
1.675,
1.675,
5.025
],
[
5.025,
1.675,
1.675
],
[
1.675,
5.025,
1.675
],
[
5.025,
5.025,
5.025
]
] | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"EOS/InP_eos_2701"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5369255865654037865776976 | 536925586565403786577697641469835689016232450111886956921232468114446481688681348589407245790553808965717846486422527747946959922298891937998372443815314 | 2025-04-16T16:20:54 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -18.530315 | [
[
2.718165,
0.012135,
-10.965074
],
[
2.718165,
0.012135,
-10.965074
],
[
2.718165,
0.012135,
-10.965074
],
[
2.718165,
0.012135,
-10.965074
],
[
-2.718165,
-0.012135,
10.965074
],
[
-2.718165,
-0.012135,
10.965074
],
[
... | [
[
0.36138349073580495,
-0.00006130410263442537,
-0.054962560841781576
],
[
-0.00006130410263442537,
-0.033377194065719325,
-0.0013567667707662509
],
[
-0.054962560841781576,
-0.0013567667707662509,
0.29875679359307755
]
] | null | null | null | null | null | null | 11.296965 | 11.296965 | null | CO_7118845518756238023932772 | 7118845518756238023932772191446071687908067457786058463878305947111358805662084953463437023333795171257323839489142189072461039417836873454251615769804831 | 10966038340634267410653797173609346837322894901936841900295908062476749681747690732369350844801751007481330521861459255311115735587781283699456321324822434 | [
[
5.85,
5.8511,
0.440629512
],
[
0,
5.85,
0.141310337
],
[
0,
0,
5.85
]
] | [
[
0,
0,
0
],
[
2.925,
2.92555,
3.14531
],
[
0,
2.925,
2.99566
],
[
2.925,
5.85055,
0.29097
],
[
1.4625,
2.92528,
4.53298
],
[
4.3875,
5.85082,
1.8283
],
[
1.4625,
5.85027,
1.67864
],
[
4.3875,
8.7... | [
true,
true,
true
] | In4P4 | InP | AB | [
"In",
"P"
] | [
0.5,
0.5
] | [
49,
49,
49,
49,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"Shear/InP_shear_3281"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5362777653948314859194524 | 536277765394831485919452437892938874018497507513560663013688911992647561371923232775278787827316163688420363583331039624270868610456432596938436938396555 | 2025-04-17T17:35:57 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -304.337052 | [
[
-0.017225,
-0.017225,
-0.017225
],
[
-0.008294,
-0.008294,
-0.008294
],
[
0.010735,
0.031067,
0.031067
],
[
0.031067,
0.010735,
0.031067
],
[
0.031067,
0.031067,
0.010735
],
[
0.012837,
-0.004439,
-0.00754
],
[
0.0... | [
[
-0.0012308692901880597,
0.00047514112371698896,
0.00047514112371698896
],
[
0.00047514112371698896,
-0.0012308692901880597,
0.00047514112371698896
],
[
0.00047514112371698896,
0.00047514112371698896,
-0.0012308692901880597
]
] | null | null | null | null | null | null | 0.045228 | 0.020612 | null | CO_9061792713718572986108734 | 9061792713718572986108734004392318630821567325146398323211133334490659436225741170780180007795171042225511754939699922247871513875293488234393289686511799 | 10488022791481832357205941795868091432153464271009495162051191210153344126930395143019781852586895790805882217183608408565836964010779177841861558055356541 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
8.80861,
8.80861,
8.80861
],
[
10.35296,
10.35296,
10.35296
],
[
10.29294,
7.20449,
7.20449
],
[
7.20449,
10.29294,
7.20449
],
[
7.20449,
7.20449,
10.29294
],
[
1.45549,
10.24895,
7.33495
],
[
1.45549,
7.33495,... | [
true,
true,
true
] | In33P31 | In33P31 | A33B31 | [
"In",
"P"
] | [
0.515625,
0.484375
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 64 | 2 | 3 | [
1,
1,
1
] | [
"s_aIn/aIn_0_C3v_tdA_sc3k2cl_d0lda6"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_5375459188800778739156402 | 537545918880077873915640202378140575917093264990069343349625034705662873197230664736476772176900672505727908969929605346907845142005282537277011221559110 | 2025-04-16T15:43:19 | DS_03ph25s4yepy_0 | 1 | VASP | DFT-LDA | -312.859999 | [
[
-0.003883,
-0.003883,
-0.009443
],
[
-0.027507,
0.029121,
0.050499
],
[
0.029121,
-0.027507,
0.050499
],
[
0.01846,
0.01846,
-0.013367
],
[
0.015333,
-0.002305,
0.01581
],
[
-0.004009,
-0.001971,
-0.005175
],
[
-0.... | [
[
-0.000488666473992778,
0.001671981706150733,
-0.000047304397665069215
],
[
0.001671981706150733,
-0.000488666473992778,
-0.000047304397665069215
],
[
-0.000047304397665069215,
-0.000047304397665069215,
0.0008172070313610209
]
] | null | null | null | null | null | null | 0.082044 | 0.030412 | null | CO_7940860870822835958378749 | 7940860870822835958378749908468090100394683551647980048154405282202722657481829898498297357509143833065499131195455055041651515898884603243872930057200597 | 6011743800026478373907246347876659508471711819821884970187746678669804282376852003749390422312558411886994645358685707076962013351542871531764377859924059 | [
[
11.70751661,
0,
0
],
[
0,
11.70751661,
0
],
[
0,
0,
11.70751661
]
] | [
[
10.38528,
10.38528,
10.43662
],
[
10.34755,
7.21388,
7.16798
],
[
7.21388,
10.34755,
7.16798
],
[
7.17713,
7.17713,
10.43617
],
[
1.44229,
10.25964,
7.33914
],
[
1.46608,
7.3395,
10.25018
],
[
10.25964,
1.44229... | [
true,
true,
true
] | In32P33 | In32P33 | A33B32 | [
"In",
"P"
] | [
0.49230769230769234,
0.5076923076923077
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 65 | 2 | 3 | [
1,
1,
1
] | [
"s_iP/iP_0_110pC2v_tdA_sc3k2cl_d0lda4"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.