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2025-04-16T18:14:48
DS_yg0yzoiwoux8_0
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DFT-PW91
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Si96
Si
A
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2025-04-17T17:45:49
DS_yg0yzoiwoux8_0
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CASTEP
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Si54
Si
A
[ "Si" ]
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54
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2025-04-16T16:30:05
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
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Si16
Si
A
[ "Si" ]
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16
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2025-04-16T21:13:01
DS_yg0yzoiwoux8_0
1
CASTEP
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Si8
Si
A
[ "Si" ]
[ 1 ]
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8
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PO_1003238302272030915986389
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2025-04-16T17:14:02
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
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Si216
Si
A
[ "Si" ]
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216
1
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null
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2025-04-16T18:46:05
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
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Si63
Si
A
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63
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null
null
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2025-04-16T17:26:14
DS_yg0yzoiwoux8_0
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CASTEP
DFT-PW91
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Si16
Si
A
[ "Si" ]
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16
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null
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null
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2025-04-16T21:13:40
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
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Si60
Si
A
[ "Si" ]
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60
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null
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PO_1000019598493210221526346
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2025-04-16T21:29:37
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
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null
CO_6440794754565780115069325
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[ [ 4.053009, 0, 0 ], [ 1.935709, 3.230548, 0 ], [ 1.857244, 0.963028, 3.032233 ] ]
[ [ 0, 0, 0 ], [ 1.93079559, 1.1147449, 0.78824413 ] ]
[ true, true, true ]
Si2
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14 ]
2
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_765" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1000076212195778477774805
10000762121957784777748059038988344968536257581602137776343226272043421727661152851724213357928855021150180845050012091297091853023518527033758734192449212
2025-04-16T16:56:48
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-958.0031
[ [ -0.352052, -0.254634, -0.0293761 ], [ -1.61363, 1.10933, -0.544356 ], [ 1.90864, 0.991587, 0.626212 ], [ 1.93738, -0.92368, -0.324629 ], [ 0.0910478, -0.443449, -0.0518639 ], [ 0.558231, 1.26704, -0.882394 ], [ -0....
[ [ 0.00703714, -0.00585923, 0.0980411 ], [ -0.00585923, -0.0171178, 0.0161509 ], [ 0.0980411, 0.0161509, 0.00934487 ] ]
true
null
null
null
null
null
5.02354
1.605531
null
CO_9979633387386076341605472
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809687072601100853243509352173975237638633753449326841075592221837649182483615499519248141416703152708340031323127511695451405832837074677610609535253473
[ [ 16.32, 0, 0 ], [ 0, 16.32, 0 ], [ 0, 0, 16.32 ] ]
[ [ 1.39108, 1.49974, 1.41163 ], [ 2.90261, 2.61073, 0.0585072 ], [ 3.95559, 4.09245, 1.40605 ], [ 2.39969, 0.0949987, 2.90866 ], [ 3.9357, 1.4578, 4.17138 ], [ -0.00974304, 2.73334, 2.82672 ], [ 1.21305, 4.23163, ...
[ true, true, true ]
Si214
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
214
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_1275" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1000164602685555964217258
10001646026855559642172584910075593185640058989598789967610853091844274179246088477655835368930525290827575700898244078605981019962174842638345969228809233
2025-04-16T18:14:58
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-16.118
[ [ 0.227898, -0.116556, -0.130203 ], [ -0.326566, 0.147238, -0.299639 ], [ -0.177511, -0.0728803, 0.238259 ], [ 0.27618, 0.0421979, 0.191581 ] ]
[ [ -0.000162104, -0.000390321, -0.000521745 ], [ -0.000390321, -0.00027346, -0.000494853 ], [ -0.000521745, -0.000494853, -0.000421025 ] ]
true
null
null
null
null
null
0.46702
0.349723
null
CO_7312801302478753137231932
7312801302478753137231932947374469645209549868917345159311216013186357991641276676887933760268874900652077776101103184091916563054179853554676023700782421
3862427171922762540066122017048700207772019239323068090557779549175189827037212329672974464776313752698261954305337354325922456890100057561848040409484630
[ [ 3.87996, 0.0275032, -0.136456 ], [ 0.036298, 3.84308, 0.061401 ], [ 0.00641636, 0.0477451, 3.91436 ] ]
[ [ 0.0496701, -0.0138253, 0.0647679 ], [ 2.09139, 1.91567, -0.0234149 ], [ 2.09701, 0.0767442, 1.89214 ], [ 0.0542574, 1.89274, 1.89251 ] ]
[ true, true, true ]
Si4
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14 ]
4
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_1340" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000136965663664186807655
10001369656636641868076557142539747863681089374893666526171700689642538761683401098892131538248322799467731291755748048247423272565154755282223418167462078
2025-04-16T16:02:27
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-267.7692
[ [ -0.378473, -0.567337, 0.746992 ], [ -1.14343, -0.0269378, -0.403387 ], [ 0.0791901, -0.674397, -0.24719 ], [ 0.557461, -0.124907, -0.376544 ], [ 0.0560249, 0.673908, 0.0746893 ], [ -0.279968, 0.488389, 0.0917907 ], [ ...
[ [ -0.0920157, -0.0472058, -0.0226342 ], [ -0.0472058, -0.055367, -0.036198 ], [ -0.0226342, -0.036198, -0.0222377 ] ]
true
null
null
null
null
null
2.358825
0.995388
null
CO_2641128833172623983933089
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7436756784994567519546920914898574813176631185427545027186364137128851802962764858919785717086732005383938389746183925360415782043982054914551861224638154
[ [ 19.9146, 0, 0 ], [ 0, 19.1628, 0 ], [ 0, 0, 15 ] ]
[ [ 0.206026, 0.102369, 6.86914 ], [ 2.44154, 19.0905, 7.63213 ], [ 3.37678, 1.98119, 7.38784 ], [ 5.55741, 2.13272, 7.84844 ], [ 0.0128867, 3.81704, 7.24635 ], [ 2.24528, 3.84067, 7.73189 ], [ 3.55716, 5.70571, ...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_412" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1000362637174422502303155
10003626371744225023031551067693894141301389817696520089988947891572611058064292424569688088421563405834945217605259240558493095948317512511525977136349652
2025-04-16T18:44:03
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-8.92
[ [ 0.393301, -0.586078, 0.306411 ], [ -0.393313, 0.586084, -0.306415 ] ]
[ [ -0.938793, 0.299423, -0.106977 ], [ 0.299423, -0.49173, 0.0799995 ], [ -0.106977, 0.0799995, 0.0963506 ] ]
true
null
null
null
null
null
0.769467
0.769461
null
CO_8012028384691845186878121
8012028384691845186878121719564935661370396642304156026294416865185618146230125401018267732858156801950409429189560392136208624727143387539796616210883067
8012028384691845186878121719564935661370396642304156026294416865185618146230125401018267732858156801950409429189560392136208624727143387539796616210883067
[ [ 3.637111, 0, 0 ], [ 1.751302, 3.219792, 0 ], [ 1.843094, 1.164905, 2.971328 ] ]
[ [ 0, 0, 0 ], [ 1.83770292, 1.06099788, 0.75023952 ] ]
[ true, true, true ]
Si2
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14 ]
2
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_818" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000322440458129106156094
10003224404581291061560948585811315153813565567940468358466204223343025536189717071118299960000246253466608763618455235486913866365220374799952125236074906
2025-04-16T17:10:46
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-963.93787
[ [ -1.51312, 0.769605, 1.03795 ], [ 1.12902, 0.0722436, -2.42823 ], [ -1.364, 0.728072, -0.42672 ], [ 0.0155383, -0.620486, 2.4234 ], [ -0.387133, -2.58778, 1.08298 ], [ 0.552502, 0.872344, 1.16961 ], [ 1.37881, 0...
[ [ -0.274482, 0.280096, 0.164329 ], [ 0.280096, -0.239051, -0.194945 ], [ 0.164329, -0.194945, 0.0425988 ] ]
true
null
null
null
null
null
4.134771
1.773127
null
CO_8930871254682834480459313
8930871254682834480459313766839708552694244723353624094094243015324226969207492548366307894323139408714668426625607009427349060564502449851850161542409428
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[ [ 16.5571, 0.169507, -0.144982 ], [ 0, 16.4004, -0.012556 ], [ 0, 0, 16.6215 ] ]
[ [ 0.537692, 16.2092, 15.9293 ], [ 2.90503, 2.42331, 16.0709 ], [ 3.07848, 15.8444, 2.14128 ], [ 0.0539596, 2.60198, 1.9437 ], [ 1.63091, 1.34447, 0.826448 ], [ 4.41141, 3.47251, 0.753903 ], [ 4.25161, 0.875402, ...
[ true, true, true ]
Si217
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
217
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_1587" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000712368489538404925209
10007123684895384049252095536557337814781167182917487326264998584325470305794134026293967110345252146661288590102618910617028491785875101008706416927759822
2025-04-16T16:02:31
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-264.045
[ [ 2.06236, 0.153412, 0.266607 ], [ -0.60267, -0.526249, -0.623906 ], [ -0.21644, 1.00925, 0.333803 ], [ 1.3622, -0.748767, -0.45826 ], [ 1.74572, 0.148348, 0.416677 ], [ -0.822408, -0.580753, -0.828253 ], [ 0.850973,...
[ [ 0.0711014, -0.0259119, -0.00366485 ], [ -0.0259119, 0.0828566, 0.0152503 ], [ -0.00366485, 0.0152503, -0.0576094 ] ]
true
null
null
null
null
null
2.688962
1.370998
null
CO_5742534736252378218593095
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[ [ 20.1157, 0, 0 ], [ 0, 19.3563, 0 ], [ 0, 0, 15 ] ]
[ [ 0.0202867, 0.0463928, 7.54677 ], [ 2.37392, 19.1768, 8.1258 ], [ 3.37045, 1.77266, 7.47189 ], [ 5.47111, 2.39359, 8.21861 ], [ 0.0495651, 3.96562, 7.31244 ], [ 2.2444, 3.72176, 8.28167 ], [ 3.08228, 5.4964, ...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_699" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1000815911522058810971184
10008159115220588109711841771320725822912653880824072726374703289707570786721162127496956384334928294887381914026549911395866951331148991487257507023914792
2025-04-16T17:45:47
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-31.66136
[ [ -0.270811, -0.666016, -0.288441 ], [ -0.755185, 0.223775, 0.521723 ], [ -0.160159, 0.0738073, -0.536749 ], [ 1.45318, -0.0405055, -1.03412 ], [ 0.0349563, 0.294267, 0.425914 ], [ -0.658682, -0.186371, -0.00243068 ], [ ...
[ [ 0.110103, -0.631309, -0.544945 ], [ -0.631309, 0.321316, -0.760584 ], [ -0.544945, -0.760584, -0.312211 ] ]
true
null
null
null
null
null
1.784034
0.868271
null
CO_4782659161104731736149329
4782659161104731736149329438629575254116245980762136070674865271247534201473014831945820992016912319092290962926146209212071416632937986386323270792110936
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[ [ 6.66261, 0, 0 ], [ 0, 9.42236, 0 ], [ 0, 0, 7.69332 ] ]
[ [ -0.0186753, -3.46323, 0.0373895 ], [ -3.27729, -3.69131, 1.97046 ], [ 1.17227, -4.18126, 1.87787 ], [ -2.31642, -4.0292, 0.0487141 ], [ 0.0472446, -3.86813, 3.78013 ], [ -3.34158, -3.73614, 5.73938 ], [ 1.0073, ...
[ true, true, true ]
Si8
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14 ]
8
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_2051" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1000879256948012357005587
10008792569480123570055875343468823669332316481988552599815971670940696174008962232660344341014852875424601698748773637110945580940535890987769886581441429
2025-04-16T20:04:47
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-261.8832
[ [ -1.79614, -1.6457, 0.258802 ], [ 2.99295, 1.13137, -0.398219 ], [ -0.625985, 0.132544, 0.26948 ], [ 0.139661, 0.967855, 0.182967 ], [ 0.504003, 0.0694156, -0.800029 ], [ -0.0624517, -0.654673, 0.295764 ], [ -0.9921...
[ [ 0.0246307, -0.0474242, -0.0411698 ], [ -0.0474242, 0.0259897, 0.00902479 ], [ -0.0411698, 0.00902479, -0.0395893 ] ]
true
null
null
null
null
null
3.996129
1.585679
null
CO_2301353746483329931395383
2301353746483329931395383810697929113330270070985289714538635010935423790765663282304951284193402863232227038100609378867098285235720797062342964293002061
10685293557593459395174733750707023202328182270445776293636378630243091233365610333242593297536364859462102750864399312785010791875591381621915677505548898
[ [ 20.1157, 0, 0 ], [ 0, 19.3563, 0 ], [ 0, 0, 15 ] ]
[ [ 19.9442, 19.2888, 7.52895 ], [ 1.91499, 19.2192, 7.11614 ], [ 3.30234, 1.85447, 7.18898 ], [ 5.59526, 1.91659, 7.41965 ], [ 19.9496, 3.87886, 7.5626 ], [ 2.13534, 3.9625, 7.07104 ], [ 3.13832, 5.94058, 7.69...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_637" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1001011492015980973352280
10010114920159809733522808350151618195489874619014023923675451691030568892011605945428811659596889428302263620288913622941212935313712294291901105573886868
2025-04-16T16:34:13
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-273.2224
[ [ 1.8073, -1.29638, 0.604074 ], [ 1.11629, -0.115722, 0.430001 ], [ 3.02384, -0.953148, -1.3144 ], [ 0.831401, 0.751085, -0.547933 ], [ -0.350521, 3.83475, -1.83978 ], [ 1.01883, -0.84017, -0.0138576 ], [ 1.07466, ...
[ [ 0.0694785, 0.0938811, 0.109409 ], [ 0.0938811, 0.103055, 0.101465 ], [ 0.109409, 0.101465, 0.109268 ] ]
true
null
null
null
null
null
4.35143
1.726154
null
CO_4946905218411337394043254
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1531784573883831580812632801452797535849926283454049914000122080664329401010449501362523443239827296529881393385305421827560526046770250124862702490813999
[ [ 11.106, 0, 0 ], [ 0, 11.106, 0 ], [ 0, 0, 11.106 ] ]
[ [ -0.608359, -3.14322, -4.78341 ], [ -0.135148, 4.5319, 1.55192 ], [ -1.10463, -5.23323, -3.62355 ], [ 4.88209, 4.14172, 0.550385 ], [ 1.23475, 2.58429, 0.620569 ], [ 3.7201, -3.1722, 0.590113 ], [ 1.38788, 0.613...
[ true, true, true ]
Si64
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
64
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_16" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1001003846386207096861254
10010038463862070968612544486006530065967911388147150266463684936595717802200155520309266359811012067272833160746204636878845779677463022938488079142344932
2025-04-16T21:38:17
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-32.33104
[ [ 0.735627, -1.22789, -1.38253 ], [ -0.842674, -1.37815, -0.215094 ], [ -0.918629, -1.51624, 0.762356 ], [ -0.500871, 1.04639, -0.315638 ], [ -1.18508, 1.04973, 1.58818 ], [ 1.04653, 1.69602, 0.50904 ], [ 0.661101, ...
[ [ 0.371962, 0.377663, 0.377074 ], [ 0.377663, 0.376012, 0.375618 ], [ 0.377074, 0.375618, 0.375375 ] ]
true
null
null
null
null
null
12.722935
4.444912
null
CO_9267944367074390449172046
9267944367074390449172046867653907672309319989655750414495510074535631144941033533297765479000688411639972236736528161638467886484951587290805727453555167
13121137501554639684833789021254914473830783210180576210495227483544114777822527781081800891599673430280651079474270820993327146577473435506019373415359456
[ [ -3.41887, 3.51252, 3.22337 ], [ 3.37632, -3.49571, 3.2869 ], [ 3.36406, 3.22242, -3.13847 ] ]
[ [ 2.7039, 0.659764, -0.60882 ], [ 4.15371, -0.697008, 0.650177 ], [ 0.831508, 0.750335, 0.626644 ], [ 0.727849, -0.719933, 2.60765 ], [ -0.649392, 2.4629, 0.501094 ], [ 0.617364, 3.90012, -0.642165 ], [ -0.764392, ...
[ true, true, true ]
Si8
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14 ]
8
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_183" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4936122341314881676147039
4936122341314881676147039979804890951667757575829973050595064564679236471660132927257167881468652568345466146358685381264602462273565926422311035171524501
2025-04-17T17:45:49
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-68.60672
[ [ -0.0875986, 0.418614, -0.105555 ], [ 0.207142, 0.189036, 0.164615 ], [ 0.484665, 0.0998959, -0.130392 ], [ -0.617374, -0.68615, 0.144387 ], [ 0.212859, -0.07743, -0.202639 ], [ -0.107878, -0.352532, -0.337168 ], [ ...
[ [ -0.565227, 0.369814, 0.587534 ], [ 0.369814, 0.139136, 0.513621 ], [ 0.587534, 0.513621, 0.581082 ] ]
true
null
null
null
null
null
0.934238
0.392051
null
CO_2626312559365706364308812
2626312559365706364308812779590986152111546753337101953037902738942257788285656574214228596580761949055879296969145237782791914703286236724211699747840927
272040640147775155922167720884912139940566142446898287561819118356500544513616733692127996236319278169496801769462454640349233406422829370365373995950313
[ [ 4.744389, -4.744388, -2.605688 ], [ -4.744299, 4.744459, -2.605655 ], [ 4.744916, 4.745004, 2.605525 ] ]
[ [ 1.20560318, 0.00258357, 1.0384097 ], [ -1.20320463, -0.03498055, -1.03040468 ], [ 3.50450374, 2.37138398, 2.39014711 ], [ 1.23674423, 2.45259995, 0.26207571 ], [ -1.19661175, 2.38460013, -0.31100943 ], [ -3.55392785, 2.4335809...
[ true, true, true ]
Si16
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
16
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_446" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4930797477773352569468440
493079747777335256946844019158839741313504156630164474767572232974332393130944560301242682364883630777834175213835423569689325759734179010594790204747153
2025-04-17T18:48:22
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-263.7432
[ [ 1.50889, 1.43814, 0.050386 ], [ -1.71232, 2.00858, 0.329039 ], [ -1.47727, -2.08853, 1.09488 ], [ 4.18038, -0.291755, -0.754919 ], [ -0.553733, 0.709756, -0.0612648 ], [ -0.598806, 1.99575, 0.264784 ], [ -0.870346,...
[ [ 0.120915, -0.105841, 0.0541326 ], [ -0.105841, 0.0681975, -0.117601 ], [ 0.0541326, -0.117601, 0.048026 ] ]
true
null
null
null
null
null
4.258004
1.59914
null
CO_3995000490032258164364607
3995000490032258164364607002536405975530678793335009408763199643032970387533619712356469470760668506673781524926255293027468018751988722155844837053710141
4386902350116778173211503044155106838779109750997425122869951175706448146799732120636082227461174597852771512325149666588831756784749670310310464926143061
[ [ 20.1157, 0, 0 ], [ 0, 19.3563, 0 ], [ 0, 0, 15 ] ]
[ [ 0.0252009, 19.2437, 8.05215 ], [ 2.3246, 19.2795, 7.30105 ], [ 3.24395, 2.06676, 7.46733 ], [ 5.17648, 2.13594, 6.66953 ], [ 0.00990095, 3.68031, 8.00782 ], [ 2.14855, 3.91609, 7.26438 ], [ 3.3673, 5.86914, ...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_754" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4922510488154430475958945
4922510488154430475958945438704818110987082703366306911996525896562932093443074801473255630479646347073366950229915335886969067866450643464914194663818354
2025-04-16T21:22:14
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-407.35776
[ [ 0.628392, 0.382736, 0.30859 ], [ 0.22374, -0.19859, -0.0890978 ], [ -0.0370098, -0.148432, -0.864696 ], [ -0.395239, -0.285537, 0.141161 ], [ -0.19687, 0.0547827, 0.170831 ], [ 0.235754, 0.293231, 0.330676 ], [ 0.2...
[ [ -0.029, 0.405707, -0.0996404 ], [ 0.405707, -0.0456123, -0.229989 ], [ -0.0996404, -0.229989, -0.439666 ] ]
true
null
null
null
null
null
1.304064
0.467141
null
CO_1231680884704521265170836
12316808847045212651708360478216903736679484593778755068779033086794411750757025386395233213721109165554020666205006524475878599827032567979578852110065140
10088821558050619198526703848320274608308896343349642363953157982274066937212834561354135351703867037941444925156838594515820061703646055490588923754267114
[ [ 13.3252, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 15.3866 ] ]
[ [ 0.508197, 1.77936, 1.88677 ], [ -2.85001, 3.07344, 0.0238185 ], [ -1.71485, 2.34932, 1.97957 ], [ -1.15403, -0.11042, 1.89984 ], [ 1.88339, 1.7272, -0.0769486 ], [ 1.93977, -0.71924, 0.027419 ], [ -0.378943, -1...
[ true, true, true ]
Si96
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
96
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_2202" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4922887594715512732823855
4922887594715512732823855338548916370501644733448512088519922838856153862694573439504211707063849202503974833191665149688135925253138701118867427177318425
2025-04-16T15:14:06
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-264.6954
[ [ -0.791498, -0.775474, 0.128217 ], [ -0.857309, -0.292851, 0.732572 ], [ 1.11413, 0.659898, 0.31131 ], [ -0.157982, 0.26954, -0.371117 ], [ 1.5298, 1.2176, 0.246234 ], [ -1.28476, -0.0540261, -0.113279 ], [ 0.863076...
[ [ 0.108569, 0.0586988, -0.0365698 ], [ 0.0586988, -0.00665042, 0.013355 ], [ -0.0365698, 0.013355, -0.0443924 ] ]
true
null
null
null
null
null
2.537188
1.191574
null
CO_1193436316967924056877597
119343631696792405687759723829708123513393013566325474074084557157433774095384063918993908456076177760145245648524656653997060328828433518474605672951968
11498062130916474956399732973564160269473620341977681847657348292379200943757272521164554809097423814971178880404282066788384337037534917183936944052129531
[ [ 19.91459996677799, 0, 0 ], [ 0, 19.162803903432152, 0 ], [ 0, 0, 14.999995328576649 ] ]
[ [ 0.5809367614708674, 18.84410060286382, 6.677610318440251 ], [ 2.9398191360757235, 18.953200747321816, 6.39228986179623 ], [ 3.065310987766375, 1.806770005125903, 7.4711493747764495 ], [ 5.404099531004752, 1.9186203558393116, 7.668190401227742 ], [ ...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_896" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4921350106353405120757448
4921350106353405120757448463189945878695373278584072169400189516426613397694014000267565737660761643806764291595979143326043377032389485531649852400739512
2025-04-16T21:56:50
DS_yg0yzoiwoux8_0
1
VASP
DFT-PBE
-942.1575
[ [ -0.105799, -0.360564, 0.228966 ], [ -0.331872, -0.0832655, 1.42499 ], [ -0.16035, 0.352042, 0.342213 ], [ -0.097431, -0.523355, 0.182723 ], [ -0.214639, 0.303545, 0.0156156 ], [ -0.170211, -0.0269036, 0.173737 ], [ ...
[ [ 0.0218572, 0.00159905, -0.00483062 ], [ 0.00159905, 0.0227054, 0.0143902 ], [ -0.00483062, 0.0143902, 0.0500669 ] ]
true
null
null
null
null
null
1.557764
0.552086
null
CO_5824096061564700760510646
5824096061564700760510646122313622374943960551371503541202710174885008931933348576710396489898297195239662965055114985834025344139021117913070022502853308
11331497538667070593902804708379338774942391801262905973808670437544412996907240251900640615626394099217583245235613763747026378059227464366307811807393597
[ [ 0, 16.42598265, 16.42598265 ], [ 16.42598265, 0, 16.42598265 ], [ 16.42598265, 16.42598265, 0 ] ]
[ [ 3.39050925, 3.43673197, 3.31119393 ], [ 3.57165499, 6.68479412, 6.42551836 ], [ 3.25201621, 9.74882465, 9.5541191 ], [ 3.22997369, 13.50467042, 12.97693054 ], [ 3.14988799, 16.20584492, 16.4833453 ], [ 6.66844402, 3.31403201, ...
[ true, true, true ]
Pb125Te125
PbTe
AB
[ "Pb", "Te" ]
[ 0.5, 0.5 ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, ...
250
2
0
[ 0, 0, 0 ]
[ "PbTe_Fan_2021_148" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4921230429210191239251981
4921230429210191239251981847798121198438116591709260636221348164283142298219782606803635427930936086738791747010014397070785178259747470889863139877988552
2025-04-16T15:42:59
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-8.13188
[ [ -0.0670434, 0.0163959, -0.225036 ], [ 0.0670469, -0.0163935, 0.225035 ] ]
[ [ -0.000465368, 0.0386853, 0.0411194 ], [ 0.0386853, 0.124142, 0.0035859 ], [ 0.0411194, 0.0035859, 0.0200678 ] ]
true
null
null
null
null
null
0.235382
0.235382
null
CO_5039634406743714109569109
5039634406743714109569109050814425243264123344272636634760943997035289441321196226975106390428254268287264677705969991694447370105663657663650070669636920
5039634406743714109569109050814425243264123344272636634760943997035289441321196226975106390428254268287264677705969991694447370105663657663650070669636920
[ [ 2.68536, 0.00884221, 0.0248851 ], [ -1.33854, 2.3843, 0.0388346 ], [ -0.155823, 0.00687784, 4.59438 ] ]
[ [ 0.0496714, -0.0138259, 0.0647706 ], [ 0.152302, 1.52522, 2.30292 ] ]
[ true, true, true ]
Si2
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14 ]
2
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_1417" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4929964029225375743554742
4929964029225375743554742901510416458024217353054920747014551274353269046595936335726761163836706984627149558247314896360552434037269901695773825328074483
2025-04-16T15:23:12
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-271.566
[ [ -0.464167, 0.575294, -0.120324 ], [ 0.581177, 0.176018, 0.12431 ], [ -0.13787, 0.134906, -0.12061 ], [ -0.24794, 0.157711, 0.0600887 ], [ 0.397199, 0.162957, -0.18434 ], [ 0.231566, -0.126481, -0.0185262 ], [ -0.20...
[ [ -0.376162, -0.319288, 0.184009 ], [ -0.319288, -0.267382, -0.608419 ], [ 0.184009, -0.608419, -0.208576 ] ]
true
null
null
null
null
null
0.748927
0.332061
null
CO_9316713400980850061230213
9316713400980850061230213794627512310463978738665137764602658356481042433613673805954068835655124554800160745457361304098966309891488968843506378576681128
5729746672953098019175977618275946872821540943201062816121326311885944423649962513592493418724263487069534683556309477954660041788417736933049033209320413
[ [ 20.3169, 0, 0 ], [ 0, 19.5499, 0 ], [ 0, 0, 15 ] ]
[ [ 0.00802111, 19.5093, 7.36287 ], [ 2.22321, 19.5205, 7.68233 ], [ 3.40793, 1.94257, 7.48543 ], [ 5.69792, 1.95683, 7.70701 ], [ 20.3127, 3.86579, 7.39055 ], [ 2.25462, 3.92407, 7.76509 ], [ 3.42641, 5.86016, ...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_126" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4928967909425983943286961
492896790942598394328696152409113592921917787355010240871219501129451342664742927729249364229442860746109580998968649037802478171650950728409515929386316
2025-04-16T18:22:48
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-261.732
[ [ 0.772066, 1.24994, 0.38561 ], [ -1.45612, 0.678368, -0.48774 ], [ 0.57061, 0.174843, 0.127938 ], [ -0.516158, -0.141097, -0.22329 ], [ 0.243655, -1.19236, 0.120853 ], [ 0.619945, 1.92128, 0.165378 ], [ -2.16128, ...
[ [ -0.00577516, 0.00928465, 0.00818825 ], [ 0.00928465, 0.130448, 0.0329302 ], [ 0.00818825, 0.0329302, -0.0597477 ] ]
true
null
null
null
null
null
4.254012
1.567661
null
CO_4061749031911254491859090
4061749031911254491859090926397635012913678221172520864067309321067000358088740203458230789285926090547760097935000668645442740950959400759422420651734406
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[ [ 20.31690006012506, 0, 0 ], [ 0, 19.54989644905522, 0 ], [ 0, 0, 15.000007948190452 ] ]
[ [ 20.158544045986428, 19.402602986999327, 6.916419305078188 ], [ 2.1725795811694493, 19.49950037845608, 7.341030326194765 ], [ 3.3489301263406963, 1.8211601925194723, 7.7531098833542575 ], [ 5.649209551148055, 2.1842110064538707, 7.73172025097096 ], [ ...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_885" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4928384367158840932587528
492838436715884093258752859540388319983425795914895480732778739549409732327380930434755915994650575049669391937739800760094712526704622394846051506276870
2025-04-16T18:16:41
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-395.41248
[ [ -0.906474, 0.416739, 0.0770186 ], [ -1.27314, 0.432944, -0.755982 ], [ 1.31713, -0.993147, 0.379198 ], [ 0.814424, 0.872262, 0.159744 ], [ 0.327746, -1.42827, -0.481789 ], [ 1.73929, 1.04611, -0.541912 ], [ -0.2752...
[ [ -0.440643, -0.570208, 0.229702 ], [ -0.570208, -0.313591, -0.220233 ], [ 0.229702, -0.220233, -0.0391317 ] ]
true
null
null
null
null
null
3.533829
1.362613
null
CO_1337323172008478376870108
13373231720084783768701086880504214537649871200197956207680311882745229597609338592442639692804979024745406154467472911850937068280003221396115624685152593
6154917450903250464873353706392774093346354391930857794700606280547158904982626619296914739649422808886474662636760602544270180344630144697860580706001002
[ [ 13.3252, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 15.3866 ] ]
[ [ 1.92608, 2.31842, 2.06656 ], [ -1.46972, 2.70532, -0.0899042 ], [ -0.544669, 2.519, 1.92782 ], [ -1.04615, 0.16836, 0.88047 ], [ 2.92886, 2.94608, 0.0425133 ], [ 2.14002, 0.42448, -0.726804 ], [ 0.0298885, -0.3...
[ true, true, true ]
Si96
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
96
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_2190" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4927889858660844689811639
4927889858660844689811639290968588022381190651022304810424284770311357399071732567998267484111347836175651102979911222130281430297416282859922003114927984
2025-04-16T17:32:57
DS_yg0yzoiwoux8_0
1
VASP
DFT-PBE
-933.235
[ [ -0.11251, -0.677171, -0.058984 ], [ -0.072703, 0.128354, -0.55749 ], [ 0.0536814, 1.19071, 0.356013 ], [ -0.162943, -0.0711921, -0.225783 ], [ -0.371494, -0.0502389, 0.0220316 ], [ 0.183737, -1.81112, 0.0481579 ], [ ...
[ [ -0.000652537, -0.00298361, 0.000524151 ], [ -0.00298361, -0.000194697, 0.000796343 ], [ 0.000524151, 0.000796343, 0.00156163 ] ]
true
null
null
null
null
null
1.882889
0.739514
null
CO_1262513094223253463777429
12625130942232534637774291998588602288773968260401701198042166137516734989597004390757877524576005979898107346303600670275161861781692940783088959529272935
13189416313810242631707470862846656235603869520551611962264187587880612877371697542268775782042002995956678412976770070764924525724409556263750029546411891
[ [ 0, 16.42598265, 16.42598265 ], [ 16.42598265, 0, 16.42598265 ], [ 16.42598265, 16.42598265, 0 ] ]
[ [ 3.26067319, 3.66555511, 3.32626921 ], [ 3.42445732, 6.52395204, 6.83195236 ], [ 3.0955988, 9.81954326, 9.3082788 ], [ 3.17785963, 12.9993047, 13.07396769 ], [ 3.57581602, 16.63858726, 16.53264641 ], [ 6.61311589, 3.43230566, ...
[ true, true, true ]
Pb125Te125
PbTe
AB
[ "Pb", "Te" ]
[ 0.5, 0.5 ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, ...
250
2
0
[ 0, 0, 0 ]
[ "PbTe_Fan_2021_311" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4904383406544054094043324
4904383406544054094043324446951262095114272830569731980494813008326857558901654502010243411829533586108651018365953655713856307427922178231416947730665098
2025-04-16T16:09:58
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-50.72256
[ [ 0.40631, -0.81329, -0.769213 ], [ -2.74034, 1.14409, -0.99742 ], [ -1.79376, -2.45827, 0.955225 ], [ -2.00137, 0.517922, -1.2753 ], [ 1.03976, 0.974907, 1.65207 ], [ 2.56777, 0.847513, -1.34087 ], [ 1.81125, -0...
[ [ 0.00439767, 0.0211393, 0.0000650586 ], [ 0.0211393, 0.00203806, 0.00625204 ], [ 0.0000650586, 0.00625204, 0.00997924 ] ]
true
null
null
null
null
null
4.338489
2.44867
null
CO_6346181422183590545917990
6346181422183590545917990969283677365268088954892945406318535259740752836087026072731594459106588721661784958455483986379465469114958029860689339058631602
1406219201446424434242656688711061625216785705838437759847993320256978919447568381447940806784516817137340470314703478987770214925033057162472553759135134
[ [ 5.63191147, -0.06314973, 0.17199031 ], [ 0.02079229, 5.65817151, -0.24597139 ], [ -0.12525661, -0.06470071, 6.64851403 ] ]
[ [ 0.50635841, 0.44286417, 0.06477009 ], [ -0.30438542, -0.48010305, 3.39264107 ], [ 2.53908423, 3.37128431, 5.07713522 ], [ 3.34879535, 2.33482124, 1.66145787 ], [ 0.74903408, 3.58494364, -0.23968424 ], [ 0.88219643, 2.01172865,...
[ true, true, true ]
Si12
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
12
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_2071" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4908622159505234597542784
490862215950523459754278420592986487804836556573398218557429858829860252895811019809326010836889120406181097955866884153591477028798630317664241859605307
2025-04-16T21:51:00
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-266.0616
[ [ 0.748131, 0.510844, 0.0634382 ], [ 0.52446, -0.0504624, 0.516216 ], [ -2.86979, -0.297983, -0.175638 ], [ 2.85135, -1.2532, -0.510913 ], [ 0.630291, 0.0223342, -0.259088 ], [ -0.0271121, 0.358899, -0.00966426 ], [ ...
[ [ -0.0257602, -0.0387174, -0.0266932 ], [ -0.0387174, -0.0351519, -0.115088 ], [ -0.0266932, -0.115088, -0.011229 ] ]
true
null
null
null
null
null
3.743268
1.328853
null
CO_1212251986140021447139341
1212251986140021447139341056836193300446358977573765420773544106663801446450324493501929211135040014668792883346940055307930291558603523114501503975798481
257538958651196364160312520094202263909941454629666560844561633878931567774475405269162981816606940689598585102762623082724334769549711304120340726163777
[ [ 20.31690006012506, 0, 0 ], [ 0, 19.54989644905522, 0 ], [ 0, 0, 15.000007948190452 ] ]
[ [ 20.313407585004725, 19.381000027165395, 7.456340924176011 ], [ 2.2435993370196226, 0.07540007950313612, 6.9699502733566066 ], [ 3.4196004315098354, 1.9601806128708843, 7.8767991709203 ], [ 5.516629588115705, 2.229850890748936, 7.682559447895474 ], [ ...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_361" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4909153303620130740305339
4909153303620130740305339100299395902989560978984276742481514904506673540222909747397756133361903331273914106784861236079701809964796294194432509264380943
2025-04-16T19:04:44
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-985.76807
[ [ -0.410823, 0.438761, 0.0912873 ], [ -0.0679792, -0.38766, -0.825859 ], [ -0.144227, -0.468563, 0.595789 ], [ 0.342916, 0.49448, -0.665041 ], [ 1.39946, -0.510335, -0.460723 ], [ -1.9392, 0.701326, 1.70916 ], [ 0.60...
[ [ 0.0491635, -0.0008307, 0.0781032 ], [ -0.0008307, 0.135107, 0.192545 ], [ 0.0781032, 0.192545, 0.140965 ] ]
true
null
null
null
null
null
2.699837
1.304345
null
CO_1029090622671101361800965
10290906226711013618009659999642658858490828071917655811719695145840505149903468045709604754787406684443022538692996748821743791061594118503795570426141924
7000946610466750324949067197374719015882337363439605190105863614868897709392339302252245049607307337403817433851349039857124588927343245086369420270265861
[ [ 16.3853, 0, 0 ], [ 0, 16.3853, 0 ], [ 0, 0, 16.3853 ] ]
[ [ -0.899978, -1.00476, -1.88794 ], [ -0.0414056, 0.0267735, 0.230262 ], [ 1.48588, 1.34017, 1.38429 ], [ 2.67983, 2.67883, -0.011568 ], [ 4.00061, 4.08582, 1.34282 ], [ 2.88571, -0.0136162, 2.72338 ], [ 3.9954, 1...
[ true, true, true ]
Si217
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
217
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_1500" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4909273511424633629749072
4909273511424633629749072461163786658636604554373090862141796451157286597993776089922326825696850182903303031548477796395309877009991571543552685541367069
2025-04-16T21:13:01
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-72.25616
[ [ -0.444348, -0.0813723, 0.0963049 ], [ 0.567859, -0.268046, -0.268183 ], [ -0.706718, -0.304129, -0.183532 ], [ 0.478278, 0.953712, 0.31941 ], [ -0.580592, 0.0270892, -0.0657595 ], [ 0.598148, 0.0654492, 0.675734 ], [ ...
[ [ 0.36509, 0.351857, 0.355129 ], [ 0.351857, 0.360444, 0.367038 ], [ 0.355129, 0.367038, 0.368025 ] ]
true
null
null
null
null
null
1.113705
0.682807
null
CO_1208609115046054161873423
12086091150460541618734231898297010946574484667306512779623833077076323416576019253698044601861094194277508544950161282697951876572824232528974696261466640
7973979720176721912103173629313515671441260004712148380734003498704161384563619095354302155527598250322496474826320136369098420444548656109965733126595894
[ [ 5.23265, 5.23266, -0.000108 ], [ 0.000074, 5.23248, 5.23248 ], [ 5.23239, 0.000149, 5.23241 ] ]
[ [ 0.0658555, -0.0182488, -0.00302547 ], [ 1.3629, 1.2689, 1.32343 ], [ 2.74353, -0.0250478, 2.60105 ], [ 3.84684, 1.26083, 4.03424 ], [ 0.0502785, 2.56634, 2.5716 ], [ 1.28232, 3.93424, 3.81822 ], [ 2.50066, 2.65...
[ true, true, true ]
Si16
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
16
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_973" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4913920005494883691378504
4913920005494883691378504463502226137802996237905586526579115828793085149474603048738752760266013156585441453113944189202389375673635576018272591021474513
2025-04-16T16:23:37
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-394.69728
[ [ 0.157285, -0.934915, -0.716154 ], [ 0.532531, -0.116733, -0.230927 ], [ 0.153459, 0.59807, 0.540548 ], [ -0.163455, -0.686138, -0.483386 ], [ 1.84483, -0.0831116, 2.87657 ], [ -0.594524, 0.216188, 0.386498 ], [ 0.8...
[ [ -0.0203863, -0.0547457, -0.0523974 ], [ -0.0547457, -0.00556144, -0.0315761 ], [ -0.0523974, -0.0315761, 0.0077446 ] ]
true
null
null
null
null
null
3.418327
1.364527
null
CO_4930347951162424531603151
493034795116242453160315164535754790303903825651709447514393292028137152606924734806219916877450295204473017254175626947862786986751828506333664762980099
11388135385699842433506602271237405184538228114715685672351969098962496612123024588119833937344665963092862757040417792053881882489211746289628490533445893
[ [ 13.325224, 0, 0 ], [ 0, 15, 0 ], [ 0, 0, 15.386644 ] ]
[ [ 1.05325236, 3.306465, 2.13141947 ], [ -2.37558096, 3.092205, -0.10344441 ], [ -1.08567263, 2.16219, 1.66137289 ], [ -1.63961551, -0.127785, 1.89981971 ], [ 1.88128177, 2.109105, 0.08491889 ], [ 1.80727348, -0.353985, -0.03...
[ true, true, true ]
Si96
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
96
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_2249" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4913420977758340096983647
4913420977758340096983647518541610038326562300830555145658147581258532922773368128733868698034982332925220490197326380007940694633258645179615436214291769
2025-04-16T16:25:26
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-105.67752
[ [ -1.63168, 0.337005, -0.635585 ], [ -1.05083, -3.72784, -0.369245 ], [ -3.96997, -2.89614, 1.34333 ], [ -1.13463, -0.13676, 0.800513 ], [ 0.92312, 3.81309, 2.43699 ], [ 3.97765, 2.75416, -2.2306 ], [ 1.15857, 0....
[ [ -0.0142533, -0.0182389, -0.0205549 ], [ -0.0182389, 0.00576646, -0.03393 ], [ -0.0205549, -0.03393, -0.00422471 ] ]
true
null
null
null
null
null
5.467493
3.044861
null
CO_2901560789255154898852879
2901560789255154898852879571539840473466784357523933162552714738785573830190502612075583917735998247513703434301145575574041121579421328975006648937093747
8219262977005340047328738043136464010718539432259181161260530814281000429471485920810165670182874458779932918483673717737091486205658849657723496222182895
[ [ 3.81306, 0.052926, 0 ], [ 1.94443, 3.37747, 0 ], [ 0, 0, 38.0894 ] ]
[ [ 0.84967, 0.786174, 0.864782 ], [ 0.952302, 0.776585, 3.13217 ], [ 2.88125, 1.98718, 7.03462 ], [ 2.77758, 1.86409, 9.3906 ], [ 4.67086, 2.82954, 3.7683 ], [ 4.59043, 2.91959, 6.3278 ], [ 0.709196, 0.658768, ...
[ true, true, true ]
Si24
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
24
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_753" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4914347751464751755965957
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2025-04-16T21:30:02
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-68.42848
[ [ 0.145669, 0.264323, 0.131034 ], [ 0.295928, 0.168122, -0.10061 ], [ 0.297129, -0.325189, 0.0833286 ], [ 0.0745839, 0.00936012, 0.0705592 ], [ -0.075183, -0.0487877, -0.0241045 ], [ -0.267308, 0.0316073, 0.0303798 ], [ ...
[ [ 1.55912, 3.52406, 1.4889 ], [ 3.52406, 1.42234, 0.909565 ], [ 1.4889, 0.909565, 0.540167 ] ]
true
null
null
null
null
null
0.448305
0.290052
null
CO_5442901734090120721775851
54429017340901207217758517764017884985483966912509600672379489600183420133930581567095416585182662864171317456460919341372523308071717110591932454948393
7645347283305664274782386983502645191636107197352959141070780355828658849421973510938142200910767726196766856798004017080960182104074331807879640506082297
[ [ 4.71081, -4.71005, -2.57968 ], [ -4.71076, 4.70996, -2.57942 ], [ 4.71091, 4.7102, 2.57959 ] ]
[ [ 1.1451, -0.0334321, 0.857753 ], [ -1.17393, -0.00200891, -0.967803 ], [ 3.50974, 2.38878, 2.23702 ], [ 1.17082, 2.36818, 0.322297 ], [ -1.17139, 2.36475, -0.288383 ], [ -3.52911, 2.33753, -2.29334 ], [ 1.18785, ...
[ true, true, true ]
Si16
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
16
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_334" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4916941494802622050429414
4916941494802622050429414762756959260084587013756806620972829919405052626225452108714692976899106520395019659968021093602827241494658640713912926924648741
2025-04-16T21:21:56
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-18.26756
[ [ -0.0453493, -0.27788, -1.61474 ], [ 0.17105, 0.987209, 0.142625 ], [ -0.366711, -0.944907, 1.16015 ], [ 0.241031, 0.235573, 0.311975 ] ]
[ [ -0.00523736, 0.0527984, 0.0463592 ], [ 0.0527984, 0.00795878, -0.0252749 ], [ 0.0463592, -0.0252749, 0.0765489 ] ]
true
null
null
null
null
null
1.639103
1.162731
null
CO_1184410333433222532387462
11844103334332225323874626447667494187836393504434564274868435481513837179068200280274444447771260856874379543680978315809042885978439026670473699765744145
8737978646322168922031118235520926754452272777267357852704589091034478402128799199952259633385995764233665971381928896799413956538796810667530124861952162
[ [ 1.95600425, -3.31806098, -0.05547425 ], [ 1.92009382, 3.31285986, -0.00702756 ], [ -0.13729694, 0.09744241, 6.39781571 ] ]
[ [ 1.97209994, 1.09608997, 0.46491946 ], [ 2.07473324, -1.13333358, 3.55472186 ], [ 2.08035243, 1.18666004, 2.73087826 ], [ 1.97668564, -1.1562612, -0.44672548 ] ]
[ true, true, true ]
Si4
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14 ]
4
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_1459" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4917647748016510402703920
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2025-04-16T15:09:29
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-249.4071
[ [ -0.391896, -0.345569, -0.323177 ], [ 0.0519207, 0.180567, 0.557351 ], [ 0.142449, 0.654349, -0.294934 ], [ 0.236897, -0.601716, -0.0121253 ], [ -0.242402, 0.349943, 0.0699579 ], [ 0.11255, 0.082217, -0.139778 ], [ ...
[ [ -0.273904, -0.191414, -0.0614576 ], [ -0.191414, -0.550208, -0.209047 ], [ -0.0614576, -0.209047, -0.440297 ] ]
true
null
null
null
null
null
0.8874
0.450526
null
CO_9671540300016100785017027
9671540300016100785017027248162244376002932536593131161462893064147234766809010912538756429146184314584656523198636705912020548421436325843537465699645465
12619019834733406153058739933902823325576789445180557005674681722894635176867228949300416480365799199152625063641077630707155843732490120787715971861333988
[ [ 8.10635, 8.10635, -0.000006 ], [ -0.000023, 8.10637, 8.10637 ], [ 8.10636, -0.000018, 8.10636 ] ]
[ [ 0.0470169, 0.0224951, 0.0296125 ], [ 1.3876, 1.35033, 1.34323 ], [ 2.71266, -0.0462529, 2.73338 ], [ 4.03947, 1.38739, 4.0639 ], [ 5.43379, -0.00026336, 5.39757 ], [ 6.76979, 1.35724, 6.77895 ], [ -0.0124753, 2...
[ true, true, true ]
Si54
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
54
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_1101" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4917192258032731840164939
491719225803273184016493934904009536079746200371888233915294585403396507249714803005308807682745517114739216903423785219467143051304354179836063428601387
2025-04-16T15:43:44
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-72.31936
[ [ 0.519019, -0.18009, -0.168995 ], [ 0.0881358, 0.604377, -0.494674 ], [ 0.319147, 0.181457, 0.0323004 ], [ -0.135292, 0.129485, -0.127509 ], [ 0.0744535, 0.0369074, 0.250625 ], [ 0.103763, 0.0556362, 0.139318 ], [ -...
[ [ 1.01678, 1.00336, 1.00409 ], [ 1.00336, 1.02112, 1.01429 ], [ 1.00409, 1.01429, 1.02589 ] ]
true
null
null
null
null
null
1.005217
0.57151
null
CO_5717277001472620214897776
5717277001472620214897776087662790542342001197964746521275991626379712809781284762345413394692422033540385182938227109270736649751299993267596310768141183
3236568926312208137413211077091268705532686536092605581844110483474985509798407610943901169105972261761846166535127767994421583921729990102146349578948974
[ [ 5.23471, 5.23478, -0.000179 ], [ 0.000158, 5.23444, 5.23444 ], [ 5.23406, 0.000479, 5.23412 ] ]
[ [ -0.0546813, -0.0634504, -0.0258299 ], [ 1.25829, 1.18471, 1.33716 ], [ 2.61265, -0.0334593, 2.64558 ], [ 3.93346, 1.30093, 3.92588 ], [ -0.0181796, 2.58016, 2.58405 ], [ 1.31327, 3.88205, 3.89587 ], [ 2.71306, ...
[ true, true, true ]
Si16
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
16
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_981" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4919655182047007036533883
4919655182047007036533883153715899095859405012276867816101132970099823348490948539717000643409125353793166409999178297015508688743502082951342329306485240
2025-04-16T21:51:46
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-73.65376
[ [ 0.147245, -0.569231, -0.070282 ], [ -0.438606, 0.617652, -0.495064 ], [ 0.517886, -0.732864, 0.468557 ], [ -0.368794, -0.183308, -0.0386764 ], [ 0.383895, 0.178107, -0.192758 ], [ -0.490688, -0.177391, 0.482757 ], [ ...
[ [ 1.50451, 1.54197, 1.53259 ], [ 1.54197, 1.5132, 1.52362 ], [ 1.53259, 1.52362, 1.51775 ] ]
true
null
null
null
null
null
1.012344
0.585278
null
CO_1081626707276111972717960
10816267072761119727179601571599782645030067556423481464612083907262135392041686690194973317619953702851855165910869025562821460535504382131418343871203017
2082060189948194169632376172621355500578312062632384867638699919790452445885272507570774668398968043321293494984220803618043449197942124624586582550880104
[ [ 5.36402, 5.36403, 0.000477 ], [ 0.001048, 5.36346, 5.36339 ], [ 5.36338, 0.001116, 5.36332 ] ]
[ [ -0.00491991, 0.0819345, 0.0347838 ], [ 1.39461, 1.31639, 1.41341 ], [ 2.70722, -0.0191805, 2.6691 ], [ 4.06717, 1.36829, 3.98252 ], [ -0.0110588, 2.64628, 2.73174 ], [ 1.33041, 4.07238, 4.00626 ], [ 2.65324, 2....
[ true, true, true ]
Si16
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
16
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_926" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4920407860614216744354766
4920407860614216744354766250241062634619728046761926298205037366698683373458994545699124199266519749182739115033287079379084468666906705771530666856893094
2025-04-16T18:43:13
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-549.75232
[ [ 0.0726939, -0.0184335, 0.214859 ], [ -0.265223, 0.00479488, -0.163374 ], [ -0.412254, -0.152178, -0.0885897 ], [ -0.36616, -0.144469, 0.0277721 ], [ 0.0368583, 0.0218789, -0.00324881 ], [ 0.277749, 0.226803, 0.422702 ], ...
[ [ 0.354854, 0.347212, 0.345885 ], [ 0.347212, 0.312184, 0.339448 ], [ 0.345885, 0.339448, 0.349521 ] ]
true
null
null
null
null
null
0.68033
0.267509
null
CO_9491151688004704480694211
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7154613363053865256392419420992094308998057485677309066381719629672757520771412169518518877763004701571615170087910316271319815280866465689727754221305075
[ [ 9.526158, -9.525135, -5.208033 ], [ -9.525814, 9.524871, -5.206928 ], [ 9.525841, 9.525161, 5.207409 ] ]
[ [ 1.1512343, -0.00606161, 0.91931678 ], [ -1.11904607, 0.00414722, -0.9155008 ], [ 3.6391344, 2.37378379, 2.33201194 ], [ 1.22159714, 2.39544678, 0.33008621 ], [ 5.91640159, 4.80060174, 3.56544246 ], [ 3.51921358, 4.67428264, ...
[ true, true, true ]
Si128
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
128
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_668" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4926325590634206647975883
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2025-04-16T15:44:40
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-226.12878
[ [ -0.00627171, -0.113284, -0.27397 ], [ -0.226321, -0.0415091, -0.0179458 ], [ 0.301344, -0.236293, 0.12124 ], [ -0.0243865, -0.143341, -0.146289 ], [ -0.00861285, 0.150031, -0.181822 ], [ 0.458431, 0.439835, 0.227822 ], ...
[ [ 2.64493, 2.79881, 2.7886 ], [ 2.79881, 3.0088, 2.85139 ], [ 2.7886, 2.85139, 2.93228 ] ]
true
null
null
null
null
null
0.67492
0.292418
null
CO_1190480521798416617258473
11904805217984166172584737411488565103262321303224828922426025363935210484958601538777580687942201074253140545541301865257178985838651421950754676526986382
4374841747565769486719641853842139562764537031484992165185557181723682381997892503647585073348565597482189590741924055125761419467320918499171347663394325
[ [ 6.91109, -6.911089, -3.758448 ], [ -6.911089, 6.911089, -3.758448 ], [ 6.91109, 6.91109, 3.758448 ] ]
[ [ 1.15519548, 0.00702866, 0.96124187 ], [ -1.14064764, -0.00577775, -0.934275 ], [ 3.43022955, 2.317876, 2.19119398 ], [ 1.1534956, 2.31153146, 0.32607919 ], [ 5.75751146, 4.5985357, 3.46518006 ], [ 3.43524725, 4.57766405, 1...
[ true, true, true ]
Si54
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
54
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_620" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1005829153991454409465432
10058291539914544094654326212025475760482865412567509374258293619783644758337936165839746101132946540861231081129600627819216326748064196723923520266300234
2025-04-17T18:48:22
DS_yg0yzoiwoux8_0
1
VASP
DFT-PBE
-936.6475
[ [ -0.550493, -0.163846, 0.544512 ], [ 0.396458, 0.115366, -0.623788 ], [ 0.110004, 0.034208, -0.332147 ], [ 0.395035, 0.235565, 0.78456 ], [ -0.118264, 0.356319, -0.126277 ], [ -1.24709, -0.0864852, 0.0452105 ], [ -0...
[ [ -0.0036955, 0.00283915, -0.000892728 ], [ 0.00283915, 0.000900127, -0.000131141 ], [ -0.000892728, -0.000131141, -0.00829199 ] ]
true
null
null
null
null
null
1.853605
0.671339
null
CO_1171422231302183877221606
11714222313021838772216063339736693548397058838642035865279632959502708464633469258427126065336561803900647362086937634877707837749169857402194200223465995
11656918580628527028011375669008948720916334154720404577030185876037281370052624304589882634010659177938182836161508738750184129773265140087700713769707293
[ [ 0, 16.42598265, 16.42598265 ], [ 16.42598265, 0, 16.42598265 ], [ 16.42598265, 16.42598265, 0 ] ]
[ [ 3.39081494, 3.42752192, 3.36595504 ], [ 3.03439313, 6.49128914, 6.83104811 ], [ 3.15170898, 9.94662813, 9.90807159 ], [ 3.17437897, 13.17532273, 12.68002679 ], [ 3.27036354, 16.03967343, 16.70805915 ], [ 6.86622189, 3.50316078...
[ true, true, true ]
Pb125Te125
PbTe
AB
[ "Pb", "Te" ]
[ 0.5, 0.5 ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, ...
250
2
0
[ 0, 0, 0 ]
[ "PbTe_Fan_2021_186" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1005912612225199161590185
10059126122251991615901853571376021087815222238776560454721103292601384819682739975897060751644433459359132314428001939358024847696853823699328822602480896
2025-04-16T19:57:36
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-271.479
[ [ 0.248011, 0.0218058, 0.212919 ], [ -0.377724, 0.329601, -0.206539 ], [ -0.269597, -0.446887, 0.0645963 ], [ 0.345446, 0.158713, 0.00850596 ], [ -0.339704, 0.592189, 0.113652 ], [ -0.0451991, -0.0426135, 0.00770174 ], [...
[ [ 0.171655, 0.170163, 0.541757 ], [ 0.170163, -0.627057, 0.270842 ], [ 0.541757, 0.270842, -0.368469 ] ]
true
null
null
null
null
null
1.362967
0.472729
null
CO_1131846254348785639673669
11318462543487856396736690977247817282025933273386184036739517639759338826191950076153607202027591839340495914184406700547730424860899545758638364672523446
2283827521359102709599586117583303063321046271907412789862069393260168212343840671652045196008336539789408689565600761703322218294614931666401183927866987
[ [ 20.31690006012506, 0, 0 ], [ 0, 19.54989644905522, 0 ], [ 0, 0, 15.000007948190452 ] ]
[ [ 20.315386451070584, 0.014132435681822993, 7.238779431572168 ], [ 2.2871608024385366, 0.002035753386024531, 7.755590576851598 ], [ 3.3872701484441583, 1.9927607938073004, 7.242800146094067 ], [ 5.6030901880115715, 1.9585999580462061, 7.734660106409659 ]...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
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60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_74" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1005940046103109720976304
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2025-04-16T20:35:09
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-266.049
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true
null
null
null
null
null
2.770826
1.167026
null
CO_5188285300244132344813528
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[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_467" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1006384818305220789622752
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2025-04-16T18:54:05
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-271.8534
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[ [ 0.00407635, -0.017018, -0.0688007 ], [ -0.017018, -0.275834, 0.14423 ], [ -0.0688007, 0.14423, -0.118776 ] ]
true
null
null
null
null
null
0.617644
0.248417
null
CO_9849897009516322479569234
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[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_138" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1006454056340078947710706
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2025-04-16T18:12:11
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-8.06536
[ [ 0.40133, 0.287196, -0.206651 ], [ -0.401331, -0.287197, 0.20665 ] ]
[ [ 0.364256, 0.14307, -0.0409259 ], [ 0.14307, 0.25378, 0.368691 ], [ -0.0409259, 0.368691, -0.217998 ] ]
true
null
null
null
null
null
0.535026
0.535026
null
CO_1681813753890617868707455
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[ [ 3.08292528, -0.09708939, 0.00018458 ], [ -0.05736031, 3.08445233, 0.03146795 ], [ -0.01981424, -0.08271815, 3.08527153 ] ]
[ [ 0.04966989, -0.01382541, 0.06476972 ], [ 1.69606084, 1.52034422, 1.520345 ] ]
[ true, true, true ]
Si2
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14 ]
2
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_234" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1004067628430570540122777
10040676284305705401227775908474963076425998685667360536774831976623070269753790412070498859347782186277133581055746392510192103052374303311881558845641942
2025-04-17T17:35:57
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-8.80878
[ [ 0.181824, -0.705668, 0.468113 ], [ -0.181833, 0.705667, -0.468124 ] ]
[ [ 0.0346184, 0.0326635, 0.0456622 ], [ 0.0326635, 0.0882101, 0.0266407 ], [ 0.0456622, 0.0266407, 0.0208814 ] ]
true
null
null
null
null
null
0.866123
0.86612
null
CO_2824151534343879593553757
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[ [ 3.61946, 0, 0 ], [ 1.781335, 3.234721, 0 ], [ 2.046956, 0.941967, 2.937708 ] ]
[ [ 0, 0, 0 ], [ 1.82656058, 1.05456348, 0.74569017 ] ]
[ true, true, true ]
Si2
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14 ]
2
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_835" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1004209006193546084097744
10042090061935460840977447539847988999342994878850645892183157306685447755993625132603888360305682707216359952773913975175303382369155970992042201169381492
2025-04-16T20:58:52
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-262.4172
[ [ -0.0230425, 0.138733, 0.0990814 ], [ 1.0415, -0.105711, -0.155436 ], [ -0.306196, -1.86992, -0.251633 ], [ 0.637665, 1.58804, 0.476044 ], [ -0.678099, -1.28086, 0.0190083 ], [ 0.0746948, -0.70119, -0.294243 ], [ -0...
[ [ 0.0482183, -0.0180638, -0.0361407 ], [ -0.0180638, 0.0249674, -0.0907665 ], [ -0.0361407, -0.0907665, -0.025755 ] ]
true
null
null
null
null
null
2.995939
1.370917
null
CO_6955228472910964432307060
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8071704925513398409477517397672846503734669966015196068455311758545330557873779512825458502056707333809104890430139689930215295809278118649789241842714301
[ [ 19.91459996677799, 0, 0 ], [ 0, 19.162803903432152, 0 ], [ 0, 0, 14.999995328576649 ] ]
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[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_853" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1004237772307851771742794
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2025-04-16T18:16:41
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-73.27536
[ [ 0.147734, -0.219858, 0.461917 ], [ -0.242614, -0.582379, 0.198304 ], [ -0.326275, 0.159606, -0.163095 ], [ 0.199298, 0.211718, -0.565088 ], [ -0.22704, 0.116339, 0.257544 ], [ -0.212195, 0.261269, -0.388994 ], [ -0...
[ [ 2.19278, 2.20381, 2.20248 ], [ 2.20381, 2.19528, 2.20019 ], [ 2.20248, 2.20019, 2.19757 ] ]
true
null
null
null
null
null
0.942947
0.474606
null
CO_1122569549693833226493094
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[ [ 5.30989, 5.30989, -0.000029 ], [ 0.000056, 5.3098, 5.3098 ], [ 5.30991, -0.000054, 5.30991 ] ]
[ [ 0.0537996, 0.0237408, -0.0156375 ], [ 1.43953, 1.35226, 1.29462 ], [ 2.71195, -0.00531066, 2.69349 ], [ 3.9404, 1.3313, 4.0994 ], [ 0.0815661, 2.63247, 2.61981 ], [ 1.37795, 3.94641, 4.01777 ], [ 2.62015, 2.644...
[ true, true, true ]
Si16
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
16
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_931" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1004263113318735802012177
10042631133187358020121771923609174179197260905896301592190752497085434657587272210055349780499568559594060966954602006621743379695140056403527261257034199
2025-04-16T16:57:01
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-8.12822
[ [ -0.0811559, -0.0189591, -0.256064 ], [ 0.081154, 0.0189594, 0.256064 ] ]
[ [ -0.0209779, -0.0023099, -0.0336477 ], [ -0.0023099, -0.00930405, -0.0204239 ], [ -0.0336477, -0.0204239, -0.0107462 ] ]
true
null
null
null
null
null
0.269285
0.269285
null
CO_9878957218885639519604367
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[ [ 2.66353756, -0.0530803, -0.02808247 ], [ -1.39209069, 2.3391423, -0.00735837 ], [ -0.00683977, 0.02063069, 4.7684366 ] ]
[ [ 0.04967212, -0.01382699, 0.06477058 ], [ 0.15230197, 1.52521893, 2.3029232 ] ]
[ true, true, true ]
Si2
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14 ]
2
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_1386" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1004232282222253416387604
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2025-04-16T21:14:40
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-31.63184
[ [ 0.19293, 0.024599, 1.05025 ], [ -1.33607, 0.142608, 0.772179 ], [ 0.263835, 0.557723, -0.0290192 ], [ -0.458988, 0.0229078, -0.991253 ], [ 0.226741, -0.639637, 0.25758 ], [ 0.426684, -0.33768, 0.481389 ], [ -0.1157...
[ [ -0.0355051, 0.00514973, -0.0325904 ], [ 0.00514973, -0.0737465, 0.0453319 ], [ -0.0325904, 0.0453319, 0.115432 ] ]
true
null
null
null
null
null
1.549736
0.999367
null
CO_7349403744633344192976149
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[ [ 6.66261, 0, 0 ], [ 0, 9.42236, 0 ], [ 0, 0, 7.69332 ] ]
[ [ 0.0222465, -3.65899, 0.0240493 ], [ -3.23717, -3.91105, 1.84242 ], [ 1.09381, -4.31898, 1.96664 ], [ -2.15454, -4.1688, -0.0660779 ], [ -0.0536807, -3.58638, 3.8448 ], [ -3.36929, -3.48044, 5.74059 ], [ 1.11216, ...
[ true, true, true ]
Si8
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14 ]
8
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_2020" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1004412869445950359909387
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2025-04-16T18:28:24
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-264.3684
[ [ -1.69554, 0.294137, 0.20004 ], [ 0.213332, -1.58759, -0.0148971 ], [ -0.809792, 1.71115, -0.402264 ], [ 1.35076, 0.603877, 0.234775 ], [ 1.42056, 0.376281, 0.69363 ], [ -0.743419, -1.49248, -0.432072 ], [ -0.309593...
[ [ 0.0166513, -0.00578005, 0.00928944 ], [ -0.00578005, 0.00728374, 0.0234259 ], [ 0.00928944, 0.0234259, -0.0220423 ] ]
true
null
null
null
null
null
3.908465
1.430352
null
CO_6756348826109429248989870
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4293155064500637562596923747160431347907962394073963932037501666119652580797192404324019026997299724583046368074483260754099033693685116117211534789638560
[ [ 19.9146, 0, 0 ], [ 0, 19.1628, 0 ], [ 0, 0, 15 ] ]
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[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_498" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1004306591912477390012682
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2025-04-17T17:35:57
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-965.16144
[ [ 0.231037, -0.21561, 0.164379 ], [ -0.0899913, -0.30425, -0.237925 ], [ 0.345086, 0.0847404, 0.34829 ], [ -0.0499343, -0.128549, 0.035341 ], [ -0.00366512, -0.238158, -0.0504398 ], [ 0.169284, 0.0848828, -0.0364128 ], [...
[ [ 2.97926, 1.81144, 3.25154 ], [ 1.81144, 3.52344, 2.79035 ], [ 3.25154, 2.79035, 3.45938 ] ]
true
null
null
null
null
null
0.609019
0.227675
null
CO_1314810132212068493753265
13148101322120684937532654927184867695930307795858719399901066807737937963555020203613294696210143332977723942676095119122889625897542523554635444607448353
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[ [ 16.338491, -0.01645, 0.00456 ], [ -0.016042, 16.486944, 0.16677 ], [ 0.004514, 0.167148, 16.271116 ] ]
[ [ 33.56672965, -0.08724215, 24.27740669 ], [ 32.07268187, 11.10833057, 23.71993997 ], [ 37.03116973, -1.46238695, 20.85026231 ], [ 37.71295985, -0.18102038, 12.19118383 ], [ 26.43576951, 9.00858196, 19.46121079 ], [ 26.69196473, ...
[ true, true, true ]
Si216
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
216
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_140" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1004363024308643404690840
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2025-04-16T18:12:42
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-575.85408
[ [ -0.416346, 0.0285383, 0.011931 ], [ 0.26992, 0.262453, -0.114142 ], [ 0.429563, -0.128329, 0.174348 ], [ -0.645898, 0.384028, -0.545088 ], [ 0.256186, -0.67144, -0.193133 ], [ -0.175789, -0.0470787, 0.623812 ], [ 0...
[ [ 0.0624847, 0.111532, 0.00828319 ], [ 0.111532, -0.486648, -0.904948 ], [ 0.00828319, -0.904948, -0.909692 ] ]
true
null
null
null
null
null
1.688296
0.599825
null
CO_8167308073379438625892792
816730807337943862589279208655896766277614331749616013361544223141744427808367884035061405208801579463072060775442190241392017748876049653339444011163665
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[ [ 10.431861, 10.430687, -0.000722 ], [ 0.003023, 10.426942, 10.427056 ], [ 10.430531, 0.000607, 10.42947 ] ]
[ [ 0.04879313, 0.02348815, -0.02255669 ], [ 1.33681561, 1.29893326, 1.30105082 ], [ 2.6012112, -0.03583878, 2.61004212 ], [ 3.89319468, 1.25523042, 3.99392504 ], [ 5.2034505, 0.06810181, 5.31994866 ], [ 6.57042667, 1.35251116, ...
[ true, true, true ]
Si128
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
128
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_1230" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1004793176779360116992023
10047931767793601169920234126952357110598126484798738928552696802364645646334296148767986093381457345090963870335211539932417441651272379253954031487885604
2025-04-16T15:42:40
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-271.7742
[ [ 0.0687544, 0.174181, 0.115311 ], [ -0.0979244, -0.222514, -0.0773283 ], [ 0.221462, 0.237088, 0.131198 ], [ -0.292049, 0.0366752, -0.0906821 ], [ -0.12929, 0.0245135, 0.0559162 ], [ 0.18362, -0.0115326, -0.103551 ], [ ...
[ [ -0.264429, -0.0182334, 0.533776 ], [ -0.0182334, -0.463709, 0.267472 ], [ 0.533776, 0.267472, -0.0703331 ] ]
true
null
null
null
null
null
0.585722
0.27241
null
CO_9398383924815451719195469
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5904505001428026921992073128359002213561617112753603332296916227437436409509154204647342592128208004544392217148622151718796749695272976201956374504497057
[ [ 20.3169, 0, 0 ], [ 0, 19.5499, 0 ], [ 0, 0, 15 ] ]
[ [ 20.3114, 19.5462, 7.24926 ], [ 2.26446, 0.00327508, 7.72337 ], [ 3.37864, 1.94487, 7.24611 ], [ 5.65824, 1.9493, 7.73836 ], [ 20.3127, 3.90575, 7.28546 ], [ 2.24771, 3.90785, 7.74383 ], [ 3.39825, 5.87068, ...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_34" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1004870048939292603679596
10048700489392926036795964821485628397429149998689549068220887152897386236860339987914393119186848665284313052895314797911182215299873363207711127188781034
2025-04-16T16:05:15
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-68.36224
[ [ -0.181735, 0.319312, 0.100771 ], [ 0.362511, 0.195538, -0.354179 ], [ -0.242946, 0.0321021, 0.143203 ], [ 0.286702, -0.272396, -0.0811314 ], [ -0.0443053, -0.291855, -0.178215 ], [ -0.169002, 0.0409682, 0.129948 ], [ ...
[ [ -0.0913946, -0.606081, -0.632836 ], [ -0.606081, -0.279747, -0.623108 ], [ -0.632836, -0.623108, -0.0451236 ] ]
true
null
null
null
null
null
0.632783
0.344059
null
CO_7430782181923264224062607
7430782181923264224062607854350411753864467561923392217380853394202484805220347772252600356193536435697903046656900434912745230400189050988794804373003754
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[ [ 4.713741, -4.712504, -2.581844 ], [ -4.713638, 4.712197, -2.581095 ], [ 4.714145, 4.713011, 2.581655 ] ]
[ [ 1.18815986, -0.08584551, 0.89463354 ], [ -1.18321439, 0.00671149, -0.89877385 ], [ 3.59772072, 2.35527657, 2.24723958 ], [ 1.11029047, 2.35920285, 0.38713698 ], [ -1.21897799, 2.43515866, -0.31272304 ], [ -3.45069129, 2.288474...
[ true, true, true ]
Si16
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
16
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_341" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1004889577909787263129566
10048895779097872631295666028014488304472455527809995374386116175748652142680805473981419610468972433932182017255951454979298046836078640254974829060836861
2025-04-16T16:00:44
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-263.271
[ [ 0.3935, 1.79451, 0.220071 ], [ 0.456686, -0.164301, 1.02002 ], [ -0.754857, -0.617474, -0.951487 ], [ 0.545925, 0.505183, -0.353695 ], [ -0.491293, 0.918816, -0.086354 ], [ 1.3419, 0.875304, 0.97008 ], [ -0.250258,...
[ [ -0.00412087, -0.0708584, -0.0843445 ], [ -0.0708584, -0.0417983, -0.0247087 ], [ -0.0843445, -0.0247087, 0.0521579 ] ]
true
null
null
null
null
null
2.726668
1.366598
null
CO_8301455798178446761799282
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8860614827854195791942547038349913590295181436196274430166226787701169239674146038185131887495128240999497986877114558834679332733443508914453760925167293
[ [ 19.9146, 0, 0 ], [ 0, 19.1628, 0 ], [ 0, 0, 15 ] ]
[ [ 19.9043, 18.9353, 5.84139 ], [ 2.32836, 0.00262474, 6.10652 ], [ 3.26482, 2.02613, 6.9731 ], [ 5.44651, 1.86076, 7.66769 ], [ 0.0493006, 3.6876, 5.65967 ], [ 2.26133, 3.83814, 5.93271 ], [ 3.22023, 6.01706, ...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_729" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1004940844389997579730042
1004940844389997579730042258210916792815627431796160597200147913384497413665923320477895310536704390574249780114156534155247809847441939082315645384620553
2025-04-16T21:51:46
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-140.13664
[ [ -0.0924493, -0.128077, -1.99795 ], [ -0.917639, 0.754177, -0.37 ], [ -1.26309, -1.35749, -2.53334 ], [ 1.76216, 0.10496, 0.518097 ], [ 0.387222, 0.894957, 0.947241 ], [ -1.16134, 0.605892, -0.572143 ], [ 0.590393, ...
[ [ 8.19486, 10.4009, 12.3831 ], [ 10.4009, 8.83958, 13.5087 ], [ 12.3831, 13.5087, 11.6288 ] ]
true
null
null
null
null
null
5.984215
2.236529
null
CO_3760837149262282246342451
3760837149262282246342451994265816273504599802811792207385713034734652516893765754297675998573456447165635645721741457434012705945666866312217145426428507
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[ [ 5.53053, 0.0150265, 0 ], [ -0.0427871, 5.52295, 0 ], [ 0, 0, 22.56 ] ]
[ [ 0.849672, 0.786175, 0.86477 ], [ 2.3123, 2.13658, 2.13659 ], [ 3.67792, 3.59675, 0.753053 ], [ 4.93425, 4.83366, 2.11342 ], [ 3.54419, 0.608673, 3.3475 ], [ 4.82377, 2.05872, 4.91142 ], [ 0.709195, 3.37877, ...
[ true, true, true ]
Si32
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
32
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_732" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1004988411343056014099588
10049884113430560140995889519794595480690741282743349268426548299533486390871064935717329816198519649306068142964362564059989708353847031119005996029345713
2025-04-16T18:16:41
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-391.85376
[ [ 0.424832, 0.1827, -0.762248 ], [ 1.34831, 0.0158118, -0.186778 ], [ -0.325973, -1.50495, -0.110841 ], [ 3.53358, 1.26494, -0.691873 ], [ 0.619393, 0.0618715, -0.463122 ], [ 0.877733, 0.277554, 0.687731 ], [ -1.2146...
[ [ -0.00677109, 0.0149782, -0.00831966 ], [ 0.0149782, 0.00789944, -0.00203567 ], [ -0.00831966, -0.00203567, -0.00499069 ] ]
true
null
null
null
null
null
4.004679
1.312705
null
CO_1074440683501329188072585
10744406835013291880725853054192450629155526312644085653729422210184471153353745774998760333365644191621496151112399492879418017983527078887107275201264171
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[ [ 13.3252, 0, 0 ], [ 0, 20, 0 ], [ 0, 0, 15.3866 ] ]
[ [ 2.01274, 4.05748, 3.32244 ], [ -1.61887, 2.8121, 1.05214 ], [ -0.0508757, 3.16364, 3.37798 ], [ -0.606631, 0.64648, 3.07165 ], [ 2.98834, 2.93288, 1.46769 ], [ 2.88451, 0.4967, 1.1902 ], [ 0.721721, -0.15196, ...
[ true, true, true ]
Si96
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
96
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_2179" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1005174190381374127712778
10051741903813741277127785148229065282030443729918942714482003776267441502609049324473127767223363190222861934942995344468828882292852233466452618534683146
2025-04-16T21:09:01
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-263.382
[ [ 0.451311, -0.479119, 0.0464129 ], [ -0.30533, 0.951767, 0.334062 ], [ 0.210951, 0.16439, -0.99855 ], [ -0.289386, 0.625491, 1.39371 ], [ 0.0176084, -0.693497, -0.44223 ], [ 0.37354, 0.655698, 0.127059 ], [ -2.26157...
[ [ 0.0283013, 0.0022044, -0.00176197 ], [ 0.0022044, 0.032028, -0.0273632 ], [ -0.00176197, -0.0273632, -0.0140371 ] ]
true
null
null
null
null
null
3.656382
1.5084
null
CO_1224178623165744226041446
12241786231657442260414460133456792969113824099768501243918871897433453785638637082461263032605220853080974287450666254256367390949985928519839921268900117
2557476179134673621504013582200999935308241566251728082509728961010878704990389684146542748526733094288544930048389816523274787982877204822945427828277570
[ [ 19.9146, 0, 0 ], [ 0, 19.1628, 0 ], [ 0, 0, 15 ] ]
[ [ 0.1465, 18.9632, 7.06954 ], [ 2.44297, 18.9693, 6.87566 ], [ 3.57854, 1.62399, 7.85644 ], [ 5.79238, 1.75346, 6.76448 ], [ 0.0265083, 3.83383, 7.83058 ], [ 2.26258, 3.52898, 7.30507 ], [ 3.3433, 5.64929, 7....
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_790" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1005206171444925794403876
10052061714449257944038760056074188046805715547429939314169313368300305935334659629439391007756070014868535783785391311111868830617011911808188737976137307
2025-04-16T21:38:17
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-9.12232
[ [ -0.358373, -0.342111, -0.791809 ], [ 0.358379, 0.34211, 0.791803 ] ]
[ [ 0.0515416, -0.0871275, -0.102729 ], [ -0.0871275, -0.371508, -0.15055 ], [ -0.102729, -0.15055, -0.100719 ] ]
true
null
null
null
null
null
0.934041
0.934039
null
CO_1126951871311124962250475
11269518713111249622504755499426778678936054169762267052673989532924656156982089969943359908139024852637785048189259804971671838060141788265302512762950545
11269518713111249622504755499426778678936054169762267052673989532924656156982089969943359908139024852637785048189259804971671838060141788265302512762950545
[ [ 3.803132, 0, 0 ], [ 2.171038, 3.328501, 0 ], [ 1.977264, 1.172741, 3.289355 ] ]
[ [ 0, 0, 0 ], [ 1.91066952, 1.10312584, 0.78002778 ] ]
[ true, true, true ]
Si2
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14 ]
2
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_772" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1005722871666519817976572
10057228716665198179765728867977900050221526661851078811138006153951893469357345532705412612964042290795235581973723480105702995938834776887382850359986776
2025-04-16T16:09:54
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-264.0444
[ [ 1.41116, -0.360346, -0.67582 ], [ -0.841095, 1.0307, 0.705777 ], [ -0.122589, -0.961342, -0.0508945 ], [ 0.735969, 1.66843, -0.823256 ], [ 0.896121, -0.205453, 0.182051 ], [ -1.12523, 0.75097, 0.0874986 ], [ -0.942...
[ [ -0.0368042, 0.0484133, -0.0144945 ], [ 0.0484133, 0.0869363, 0.0337103 ], [ -0.0144945, 0.0337103, -0.0504826 ] ]
true
null
null
null
null
null
2.382544
1.263605
null
CO_3091328794556721193115922
3091328794556721193115922004622307252727754369857373887460114095936661623355932974511208992438534102891875093265330413775358434826264236543320202622483805
5993139225787741501222127056786110833187347522333514129171415022444665020333225174939365721943840094385949166508266948248974512155035595440790160686344890
[ [ 20.3169, 0, 0 ], [ 0, 19.5499, 0 ], [ 0, 0, 15 ] ]
[ [ 20.1144, 0.125118, 7.85114 ], [ 2.11749, 19.5346, 7.16089 ], [ 3.49588, 1.89586, 7.53097 ], [ 5.46225, 1.66585, 8.74532 ], [ 0.0302844, 3.81554, 7.25659 ], [ 2.38794, 3.85142, 7.56173 ], [ 3.25465, 5.99582, ...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_607" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1003304854985274811620826
10033048549852748116208269614488951976970203156944763609152975404003208339195105819717134125265965032821123660276985289556665954666614392756800021662252219
2025-04-16T18:29:57
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-7.78958
[ [ 1.08581, -0.12168, -0.409284 ], [ -1.08582, 0.121679, 0.409297 ] ]
[ [ 3.03161, 2.30408, 3.01894 ], [ 2.30408, 2.00845, 1.88233 ], [ 3.01894, 1.88233, 0.842927 ] ]
true
null
null
null
null
null
1.166763
1.166756
null
CO_2054254082694559280470199
2054254082694559280470199014177474098308574254168797850528370086240093244019298113329765910375265343770215907906587872173454930693382474378620919210150070
3307935704883384677408858605031634728139448330302331126924073736260449971090748277123870777432860268671093614050329112461049015179243837894023696528577648
[ [ 2.180923, -2.740376, -1.145371 ], [ -2.283433, 2.651304, -1.169718 ], [ 2.128578, 2.585521, 1.334062 ] ]
[ [ 1.08224509, -0.0462695, 0.72572367 ], [ -1.08224509, 0.0462695, -0.72572367 ] ]
[ true, true, true ]
Si2
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14 ]
2
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_293" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1003352322784229527786110
10033523227842295277861104830798808858002127459057639923172426792559724307935973367064982463532668337356734488361979420935084137406571176845252771267352561
2025-04-16T18:42:23
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-33.71032
[ [ 0.849383, 0.00682357, -1.89806 ], [ -1.87311, -0.683972, 0.440903 ], [ -1.15085, -1.44467, 0.948102 ], [ -3.85703, -0.0739312, -1.33592 ], [ 2.08158, 0.644828, 3.36129 ], [ 1.66781, 0.830785, 0.0297772 ], [ 0.36663...
[ [ 2.92687, 0.101886, 0.10616 ], [ 0.101886, 2.83328, 2.78595 ], [ 0.10616, 2.78595, 2.77195 ] ]
true
null
null
null
null
null
4.082503
2.436115
null
CO_6745858994274791916671732
6745858994274791916671732429728636809598101628485188856878752307310045062391107487018403276242255025894885542265929109089808662908072335724059872474879536
1147060604901585237394974103593172274586536542345176191505987718352151023373218009839877328600522967346630178560154567844456867955518295131825929184923631
[ [ -3.09841, 3.26828, 3.42393 ], [ 3.17387, -3.29025, 3.18112 ], [ 3.53224, 3.4384, -3.53911 ] ]
[ [ 2.7039, 0.659763, -0.60882 ], [ 4.15371, -0.697003, 0.650177 ], [ 0.831514, 0.750333, 0.626642 ], [ 0.727846, -0.719933, 2.60765 ], [ -0.649396, 2.4629, 0.501098 ], [ 0.617362, 3.90013, -0.642165 ], [ -0.764391, ...
[ true, true, true ]
Si8
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14 ]
8
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_208" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1003372646801652665818323
10033726468016526658183236933199335635471306644709845296184855289020922879199515166599611905463186625884151066619560483257626433642398728259841765900837706
2025-04-16T16:07:44
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-263.3886
[ [ 0.334742, 1.87469, 0.333121 ], [ -0.856828, -0.241936, -0.323731 ], [ 1.88148, 0.292578, -0.161822 ], [ -1.22703, 1.34638, 0.195133 ], [ -0.967131, 0.268704, -0.225164 ], [ -1.28011, -1.94877, -0.0811629 ], [ 1.750...
[ [ -0.0970267, -0.042953, 0.0668739 ], [ -0.042953, -0.180663, 0.165186 ], [ 0.0668739, 0.165186, -0.0611063 ] ]
true
null
null
null
null
null
3.361135
1.382476
null
CO_9537737395822123265922052
9537737395822123265922052326953542262114508857331912553547367222569998385813867395719891632113127143277262940997651228673654967076998282332946948122670697
994728137523441256122929347718713960461007302673135495225108204308555168780803265404479979125804364146003028918461079489438398315452136241179876565125818
[ [ 20.3169, 0, 0 ], [ 0, 19.5499, 0 ], [ 0, 0, 15 ] ]
[ [ 20.2502, 19.3476, 7.41869 ], [ 2.18052, 19.5026, 8.04572 ], [ 3.14427, 1.9776, 8.29304 ], [ 5.63432, 1.92828, 8.24665 ], [ 0.183393, 4.04954, 8.09582 ], [ 2.43912, 4.08198, 7.78904 ], [ 3.39472, 5.98703, 7....
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_599" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1003689010249314219343260
1003689010249314219343260143391991596715740880968387846793505291058584524423740297328150315184415676139849762003077835763453131246368407198323243927552347
2025-04-16T17:52:48
DS_yg0yzoiwoux8_0
1
VASP
DFT-PBE
-958.36
[ [ 0.0331501, 0.0690679, 0.0303266 ], [ -0.0242797, 0.0239198, -0.0897123 ], [ -0.00830893, -0.00911775, -0.00680974 ], [ -0.0296425, 0.0257804, 0.00550194 ], [ -0.0928095, 0.00102084, -0.0234134 ], [ 0.0210868, 0.00310553, -...
[ [ -0.00849393, 0.000319448, 0.00634826 ], [ 0.000319448, 0.00197554, -0.000269564 ], [ 0.00634826, -0.000269564, -0.00686827 ] ]
true
null
null
null
null
null
0.104204
0.047904
null
CO_9322602236516800739419894
9322602236516800739419894071135270104956089477684524428428099129911227214032208003533031161171311191074676841505144103000396507650256921267944619694850197
2072814385641460441655264804031843454935904263113262024452036503978409471138070279402182651855697773812348639293896623824259967174373988937755742263371832
[ [ 0, 16.42598265, 16.42598265 ], [ 16.42598265, 0, 16.42598265 ], [ 16.42598265, 16.42598265, 0 ] ]
[ [ 3.27596431, 3.27167975, 3.27543785 ], [ 3.29573298, 6.56089917, 6.59671685 ], [ 3.29012975, 9.85743801, 9.84700603 ], [ 3.29219958, 13.1350298, 13.14200624 ], [ 3.31079725, 16.42502189, 16.43747525 ], [ 6.56336126, 3.28484666,...
[ true, true, true ]
Pb125Te125
PbTe
AB
[ "Pb", "Te" ]
[ 0.5, 0.5 ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, ...
250
2
0
[ 0, 0, 0 ]
[ "PbTe_Fan_2021_3", "PbTe_Fan_2021_251" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1003831283901967870550697
10038312839019678705506979458058445702936202028227380560079102533062666146960535413948161466542305560272710786964292445359337411726832929064539887868480243
2025-04-16T18:56:45
DS_yg0yzoiwoux8_0
1
VASP
DFT-PBE
-943.055
[ [ 0.0180708, -0.00919389, -0.157123 ], [ 0.347687, 0.274079, -0.25238 ], [ 0.0602794, -0.199814, 0.208274 ], [ 0.523361, 0.334788, 0.0871564 ], [ 0.385882, -0.0541773, 0.106881 ], [ 0.578902, -0.0293577, -0.0463883 ], [ ...
[ [ 0.14841, 0.0858329, 0.094661 ], [ 0.0858329, 0.0651001, 0.13076 ], [ 0.094661, 0.13076, 0.143388 ] ]
true
null
null
null
null
null
1.330371
0.538468
null
CO_4494643296967648690991281
4494643296967648690991281818587538652347503519665240648166301051053270346799496711411893622386313959988907470030605388512464790759535865783554140295004818
12375345620113611516335795572722384052337252462503040514247839080367078587711213008178631309557365857655553769941070005260455977899048810794898355791756382
[ [ 0, 16.42598265, 16.42598265 ], [ 16.42598265, 0, 16.42598265 ], [ 16.42598265, 16.42598265, 0 ] ]
[ [ 3.1855575, 3.15399498, 3.43735731 ], [ 3.35664906, 6.56099526, 6.74748421 ], [ 3.29435204, 10.08280643, 9.73532659 ], [ 3.14928434, 13.102826, 13.13172423 ], [ 3.19709446, 16.4468085, 16.33437626 ], [ 6.31190936, 3.38021542, ...
[ true, true, true ]
Pb125Te125
PbTe
AB
[ "Pb", "Te" ]
[ 0.5, 0.5 ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, ...
250
2
0
[ 0, 0, 0 ]
[ "PbTe_Fan_2021_138" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1003893323214179550824719
10038933232141795508247194726918833576278517530255061901259084756666576687117036221977037594622035901768866685965748849716575219212804016019510604164833257
2025-04-16T21:27:46
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-955.85454
[ [ -0.0193845, 0.287716, -0.0724129 ], [ 0.23464, -0.261373, -0.350475 ], [ 0.593122, 0.193091, -1.03404 ], [ -0.322516, 0.776677, 0.194648 ], [ 0.500777, -0.7605, 0.780229 ], [ 0.0626272, 0.597577, 0.0269795 ], [ 1.1...
[ [ -0.000169323, 0.00180079, 0.000778085 ], [ 0.00180079, 0.00050285, -0.0000179998 ], [ 0.000778085, -0.0000179998, 0.000151851 ] ]
true
null
null
null
null
null
4.44274
1.543252
null
CO_1044550633899429188221679
10445506338994291882216796215470346933927343682202589016116906246056452621682490411806515843589643736312250959858768401968017015911056442423352314868492779
9492945099996324956332620653635630694331525289600818347507444651348785934716875323169738768329188111045399874078355737501702494869667551200393174787034501
[ [ 16.25, 0, 0 ], [ 0, 16.25, 0 ], [ 0, 0, 16.25 ] ]
[ [ 1.2911, 1.03846, 1.27025 ], [ 2.61674, 2.69596, 0.107136 ], [ 3.95091, 4.05436, 1.52895 ], [ 2.79157, -0.144966, 2.70449 ], [ 4.13392, 1.3957, 3.8864 ], [ -0.042705, 2.55408, 2.56958 ], [ 1.20442, 3.90461, ...
[ true, true, true ]
Si214
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
214
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_1294" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1003998271880719120833059
10039982718807191208330593662095548879095459316660808411884492176623772191165240929995197068151704266734790202758034833470220130104504748134490633880277215
2025-04-16T18:57:04
DS_yg0yzoiwoux8_0
1
VASP
DFT-PBE
-948.8775
[ [ -0.39573, 0.066546, -0.183649 ], [ -0.103155, 0.154001, -0.017869 ], [ 0.86833, 0.0531627, -0.0227278 ], [ 0.0893175, 0.0923621, 0.0745243 ], [ -0.193007, -0.4601, -0.642016 ], [ -0.00705534, -0.420113, 0.173174 ], [ ...
[ [ -0.00047588, 0.00133586, -0.000495304 ], [ 0.00133586, 0.000467002, 0.00703128 ], [ -0.000495304, 0.00703128, -0.00101646 ] ]
true
null
null
null
null
null
1.568969
0.51119
null
CO_7550892743358502593984765
7550892743358502593984765340498132938897662737842018616240835787982354711315158844170175289301209337845455709386091415229496293503955011870858262477782231
12867965607587733011137825248327690577590344067131942372402396219288516790523177380806799282847416257246525109198303594830250869632162154434471143473970896
[ [ 0, 16.42598265, 16.42598265 ], [ 16.42598265, 0, 16.42598265 ], [ 16.42598265, 16.42598265, 0 ] ]
[ [ 3.39346067, 3.31264665, 3.36620866 ], [ 3.32725247, 6.50038503, 6.52213517 ], [ 3.04519568, 9.85213488, 9.96661199 ], [ 3.28203354, 13.11756701, 13.13627817 ], [ 3.30175277, 16.50928111, 16.55496587 ], [ 6.58129088, 3.44232485...
[ true, true, true ]
Pb125Te125
PbTe
AB
[ "Pb", "Te" ]
[ 0.5, 0.5 ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, ...
250
2
0
[ 0, 0, 0 ]
[ "PbTe_Fan_2021_242" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1004198217883741515221687
10041982178837415152216873467942024383852817126687574934397154535705777371335405057593360183261937456618267778324202888635732184818714591918415991307722315
2025-04-16T18:10:37
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-263.4354
[ [ 0.478452, 0.881801, 0.00675453 ], [ -0.602033, 2.29135, 0.110126 ], [ -2.52214, -0.268867, -0.502458 ], [ 2.46288, 0.872938, -0.0527082 ], [ 0.890186, -1.94108, -0.65977 ], [ -1.26774, -1.89096, -0.00853135 ], [ 1....
[ [ 0.00768281, -0.00927375, 0.0139825 ], [ -0.00927375, -0.0125695, 0.00427775 ], [ 0.0139825, 0.00427775, -0.0266734 ] ]
true
null
null
null
null
null
4.68853
1.50225
null
CO_9727178512196485522348103
9727178512196485522348103798245400072252235138035323029781155377289044555434462816774112634941254636767788784881458456657839595708971515487294713979250498
6188433556241905081655340880509669186328889515364802648054621600928078996839212607894889789233419769188903552436701900940463971926025251529714578560144616
[ [ 20.115700006205337, 0, 0 ], [ 0, 19.356292099571075, 0 ], [ 0, 0, 14.999995874827231 ] ]
[ [ 0.011624863033586064, 19.0066007706632, 7.133469767600549 ], [ 2.2840995158746042, 19.08109926563618, 6.754039387803501 ], [ 3.3126393960318907, 1.8322304887852106, 7.371040207813835 ], [ 5.431619188405558, 2.010709048660268, 7.554479299310422 ], [ ...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_787" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4948382091035169530033236
4948382091035169530033236705443361322055709461790945291749686955768490910652005808743567902213437216276603742970589323436415408154222903310553870744881487
2025-04-16T17:31:22
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-8.1184
[ [ 0.168222, -0.09828, -0.0610861 ], [ -0.168226, 0.0982804, 0.0610818 ] ]
[ [ 0.138922, 0.100693, 0.0250627 ], [ 0.100693, -0.121697, 0.190997 ], [ 0.0250627, 0.190997, 0.00377674 ] ]
true
null
null
null
null
null
0.204181
0.20418
null
CO_1093843057625317591412899
10938430576253175914128991174818027340035941872611401317329032555404263369571970688666454100196211875225809832236525298105408731515481646458666982589965988
10938430576253175914128991174818027340035941872611401317329032555404263369571970688666454100196211875225809832236525298105408731515481646458666982589965988
[ [ 3.17385926, 0.09613659, 0.01374537 ], [ -0.01096441, 3.05760143, 0.03321628 ], [ 0.04419775, -0.01497956, 2.9266069 ] ]
[ [ 0.0496705, -0.01382494, 0.06476997 ], [ 1.69606054, 1.5203419, 1.52034416 ] ]
[ true, true, true ]
Si2
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14 ]
2
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_236" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4960175499128141889641526
4960175499128141889641526867590702399052856753637459965116160938571833572408477300574422364921741200887124007711226579670007596113145207873627340186895953
2025-04-17T17:56:16
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-265.4574
[ [ 0.609296, -0.54768, -0.0151498 ], [ -0.537382, 1.01591, 0.18574 ], [ -0.693746, -1.48152, 0.261316 ], [ 1.43659, 0.596491, 0.426553 ], [ 0.237904, 0.422913, -0.335993 ], [ 0.452622, 1.36942, 0.0679978 ], [ -0.18678...
[ [ -0.00256837, 0.0176266, -0.0711644 ], [ 0.0176266, -0.122784, 0.0360152 ], [ -0.0711644, 0.0360152, -0.12734 ] ]
true
null
null
null
null
null
2.85326
1.309286
null
CO_7448355787969244452102393
7448355787969244452102393285443023875185318278267683879938329844961338615574485299217137774696537013888176744286132227897508805287231340855002635185595964
1523551212473861271150318446035276328691478352567095985171341148046581235497131622138611041373922703948227979343098609106773297203263293289634167506181360
[ [ 19.9146, 0, 0 ], [ 0, 19.1628, 0 ], [ 0, 0, 15 ] ]
[ [ 0.142166, 0.2145, 7.24251 ], [ 2.41887, 19.0733, 6.69792 ], [ 3.47556, 2.0749, 6.68562 ], [ 5.59209, 1.85837, 5.98303 ], [ 19.8192, 3.66931, 7.33213 ], [ 2.06277, 3.81767, 6.55432 ], [ 3.30517, 5.90118, 6.6...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_606" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4960958625617146130516903
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2025-04-16T20:56:28
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-271.8
[ [ -0.00487695, -0.15718, 0.0317457 ], [ 0.105279, -0.103161, -0.0760782 ], [ 0.0798026, -0.0467622, 0.0374147 ], [ 0.0313967, -0.0775425, -0.0838155 ], [ -0.0342122, -0.000399411, -0.0416916 ], [ -0.00399698, -0.0508842, 0.0...
[ [ -0.47073, -0.439149, -0.679041 ], [ -0.439149, -0.433224, -0.12255 ], [ -0.679041, -0.12255, -0.439371 ] ]
true
null
null
null
null
null
0.323892
0.141687
null
CO_9035209088685361641341788
9035209088685361641341788980148300690043079686327038460734062534923622239353826769536154948617480672385584161984041579284543371754093544026853469836197765
9672409138181441711987776711163766364408226364051637286111647324662426807092820942490186931430048241730138877532021419430170280195535453624137418103681680
[ [ 20.31690006012506, 0, 0 ], [ 0, 19.54989644905522, 0 ], [ 0, 0, 15.000007948190452 ] ]
[ [ 20.31657905310411, 0.028772793865149117, 7.269059739421778 ], [ 2.2468094072291223, 0.026940209479725828, 7.7461696302937195 ], [ 3.4036496332726314, 1.9557108948576563, 7.263539637675443 ], [ 5.6728096622578965, 1.968679172166034, 7.702679274025016 ],...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_95" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4964171454500614726434356
4964171454500614726434356096085928125680151062130390716011075731023576419099654296965298625436414679876989926323139023585115570624369774843575721720006589
2025-04-16T18:08:49
DS_yg0yzoiwoux8_0
1
VASP
DFT-PBE
-948.1875
[ [ -0.0494422, -0.116444, 0.244008 ], [ -0.1033, -0.0516141, 0.326815 ], [ -0.161653, -0.177662, -0.179549 ], [ 0.11267, 0.0904933, 0.00792555 ], [ 0.188719, -0.0888234, 0.292738 ], [ -0.131297, -0.288888, 0.0165526 ], [ ...
[ [ 0.557714, 0.596749, 0.59774 ], [ 0.596749, 0.557678, 0.471477 ], [ 0.59774, 0.471477, 0.432294 ] ]
true
null
null
null
null
null
1.102214
0.423127
null
CO_1460980378535379987924397
1460980378535379987924397395830946292005878179333509091364351380899448045710237640699075162068886883833436912877393615562050711858824791149660426748994233
12513632348594069202512019730759398599212344142157326531218074724761387255228256814825232143006173649604862209455092935498041278328278219900387986323542214
[ [ 0, 16.42598265, 16.42598265 ], [ 16.42598265, 0, 16.42598265 ], [ 16.42598265, 16.42598265, 0 ] ]
[ [ 3.17767418, 3.30500561, 3.19112542 ], [ 3.36589985, 6.56431282, 6.51544174 ], [ 3.23602584, 9.9693635, 10.02763123 ], [ 3.22655939, 13.1172674, 13.18194536 ], [ 3.30160395, 16.46971108, 16.2052296 ], [ 6.52144363, 3.41047356, ...
[ true, true, true ]
Pb125Te125
PbTe
AB
[ "Pb", "Te" ]
[ 0.5, 0.5 ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, ...
250
2
0
[ 0, 0, 0 ]
[ "PbTe_Fan_2021_46" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4967866023152775401306493
4967866023152775401306493328310421723498662751212013975709848016524674776839128554196454606600201129000923462999791299265630005731628311350126298054343408
2025-04-16T20:48:21
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-247.70368
[ [ 2.06798, -1.39495, 1.48403 ], [ 0.18507, 0.328095, -0.026804 ], [ -1.24817, -1.53718, 1.43325 ], [ -2.81823, 0.0626767, -0.0865886 ], [ 0.360956, -1.61299, -0.452216 ], [ 1.72502, 0.551072, -0.611281 ], [ 0.354389,...
[ [ 0.0315468, -0.0771111, 0.0465345 ], [ -0.0771111, -0.00366728, -0.0302933 ], [ 0.0465345, -0.0302933, -0.0074188 ] ]
true
null
null
null
null
null
6.32136
2.135949
null
CO_1273168268702695846823710
12731682687026958468237102943459441590903690840525029589507030903268328389037613310708397063945432236836539972893453208346135226780901590786280403415112644
11037814266562409986184857480751973093898652693882570189831359560602875397236184657339214068355325304140203599695928499418685442186724469648260083156343105
[ [ 9.8, 0, 0 ], [ 0, 9.8, 0 ], [ 0, 0, 9.8 ] ]
[ [ 34.4387974, 24.5860832, -11.641812 ], [ 25.106571, 6.2231666, 10.7551178 ], [ 2.7002626, -5.3572974, 8.652126 ], [ 29.09473, 7.0053634, 40.1315194 ], [ 16.5067966, 6.4023694, -6.7171454 ], [ 22.1425218, 15.8159652, 3.76683...
[ true, true, true ]
Si64
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
64
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_1653" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4961253435553968799462201
4961253435553968799462201102265271761299302405910334770580632497655739403087637517250635027217513619746662390668341341235693031423986802238664818182081909
2025-04-16T15:44:31
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-954.14468
[ [ -1.73934, 0.998425, -0.350174 ], [ 1.14508, -0.462853, -0.679569 ], [ 1.85716, -0.372264, -0.788154 ], [ 0.258123, 0.684507, 0.857318 ], [ -0.046648, -1.01893, -0.279856 ], [ -0.416298, -1.26774, -0.00406569 ], [ 0...
[ [ -0.00539966, 0.00628748, 0.00842206 ], [ 0.00628748, 0.00334338, 0.0133358 ], [ 0.00842206, 0.0133358, -0.0010854 ] ]
true
null
null
null
null
null
3.391977
1.602757
null
CO_7583247247368252447975576
7583247247368252447975576848800918287785795728659274325880308718126902840318268628436359225038989706254156126608881204986216925380815723849467851233624938
12036785295340513056654379857591255832726255439073382013185937782634788070637528785095648045594228947683398516971294528350255964303222825618587970783985216
[ [ 16.32, 0, 0 ], [ 0, 16.32, 0 ], [ 0, 0, 16.32 ] ]
[ [ 1.6033584, 0.99480192, 1.41083136 ], [ 2.6684016, 2.69872416, 0.22069536 ], [ 4.09367616, 4.14865824, 1.37127168 ], [ 2.82631392, -0.18435072, 2.89784448 ], [ 4.0543776, 1.57843776, 4.07113824 ], [ 0.06009024, 2.63215488, ...
[ true, true, true ]
Si214
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
214
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_1261" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4961771451483248082581242
4961771451483248082581242410377260051335787678405747325955973915887564056994523447687315509056494638684874705806222050772679574705129143487583933698684365
2025-04-16T16:02:27
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-8.44946
[ [ -0.0382466, -0.069479, 0.30308 ], [ 0.0382414, 0.069488, -0.303097 ] ]
[ [ 0.955418, 0.718775, 0.371101 ], [ 0.718775, 1.02718, 0.649349 ], [ 0.371101, 0.649349, 0.0868856 ] ]
true
null
null
null
null
null
0.313303
0.313294
null
CO_8042043083080103946785864
8042043083080103946785864999859781302020287305550208656795019081327124092144477214186358354671108537688484317799457250375760692080253793200195644175900188
8042043083080103946785864999859781302020287305550208656795019081327124092144477214186358354671108537688484317799457250375760692080253793200195644175900188
[ [ 3.60644, 0, 0 ], [ 2.03637, 3.12475, 0 ], [ 2.07485, 0.685935, 2.88021 ] ]
[ [ 0, 0, 0 ], [ 1.80671, 1.0431, 0.737586 ] ]
[ true, true, true ]
Si2
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14 ]
2
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_856" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4971117920943186925020883
4971117920943186925020883793152189995804289167694536616319896320576009245971000738523799735432196163583415432828278359607263760545291554446542065919223853
2025-04-16T16:52:26
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-973.7866
[ [ -0.0205464, 0.623595, 0.85671 ], [ -0.306433, 0.461323, -0.402557 ], [ -1.35626, 1.32175, 0.204068 ], [ 0.426961, 0.62242, 0.297886 ], [ -0.724721, -0.635377, -0.215844 ], [ 0.854379, -0.124106, -0.0324986 ], [ 0.7...
[ [ -0.0234577, -0.060058, 0.0343704 ], [ -0.060058, 0.00669109, 0.00142912 ], [ 0.0343704, 0.00142912, 0.000001255 ] ]
true
null
null
null
null
null
2.919791
1.244873
null
CO_6359736872027144298187742
635973687202714429818774215444426906002467804637439455576641010710729724038441795048777524681263036582709383678421376748317995492690553866900942651468745
8932544885969328149039552986633630581022123554569623996535126739226631590513374242862698767424298712308111963402864926690453907578583705063889293897658239
[ [ 16.435339, -0.32133, 0.194933 ], [ 0.262186, 16.535667, 0.354602 ], [ -0.01299, 0.117882, 16.643113 ] ]
[ [ 12.42980775, 14.99206659, 15.49235909 ], [ 1.41697773, 1.1473732, 1.40398985 ], [ 2.85572977, 2.5230299, 0.13841083 ], [ 4.24708879, 3.95756762, 1.42348252 ], [ 2.94935825, -0.12939437, 2.73240631 ], [ 4.08486297, 1.2756948, ...
[ true, true, true ]
Si215
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
215
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_2430" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4969774775317969835864806
4969774775317969835864806136384961210490877791056869821223285284997760455589701961815991432297188984075208019390713148144067351878514659655557029106927249
2025-04-16T16:21:06
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-73.6616
[ [ 0.177153, 0.0917445, -0.522488 ], [ -0.0376824, 0.588576, -0.349542 ], [ -0.233396, -0.307683, 0.817921 ], [ 0.426941, 0.232133, -0.215695 ], [ -0.0823615, -0.208167, 0.182064 ], [ -0.214565, 0.191634, 0.0416333 ], [ ...
[ [ 0.273739, 0.290528, 0.288885 ], [ 0.290528, 0.277047, 0.28574 ], [ 0.288885, 0.28574, 0.281265 ] ]
true
null
null
null
null
null
0.927218
0.507538
null
CO_1192038378711978622803886
11920383787119786228038867663988851193828407800390755645183201816167303080103385952872810982428539034610357531455313924790477328886178408979324697129541832
5900009818968393652378904283464816191116240547162410583359221557975860401197319011875697288617323867890180046130777546026844056639044363115762022705869278
[ [ 5.358371, 5.358378, 0.000252 ], [ 0.000665, 5.357964, 5.357943 ], [ 5.358059, 0.000565, 5.358043 ] ]
[ [ -0.00637591, -0.00110428, 0.00207863 ], [ 1.32562447, 1.32596542, 1.33041001 ], [ 2.64268004, 0.0453871, 2.66870169 ], [ 3.99294903, 1.3421011, 4.02730519 ], [ 0.00905679, 2.70468965, 2.65810862 ], [ 1.35552125, 3.99041452, ...
[ true, true, true ]
Si16
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
16
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_918" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_4968912666408914298028444
496891266640891429802844459093158667566449975732320846863489004807047321508855734282682657281675627317675868099991946484808076637294210269415588457226073
2025-04-16T17:03:28
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-271.0416
[ [ 0.384097, 0.0653805, 0.17067 ], [ -0.585364, 0.489768, -0.148176 ], [ -0.434938, -0.676697, -0.10346 ], [ 0.546329, 0.209202, 0.186213 ], [ -0.478293, 0.856003, 0.0118664 ], [ -0.0913051, -0.0373137, 0.20629 ], [ 0...
[ [ -0.0546622, -0.313365, 0.103872 ], [ -0.313365, -0.520053, 0.0190865 ], [ 0.103872, 0.0190865, -0.509039 ] ]
true
null
null
null
null
null
2.057992
0.713915
null
CO_4375272321156168520041578
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[ [ 19.9146, 0, 0 ], [ 0, 19.1628, 0 ], [ 0, 0, 15 ] ]
[ [ 0.0000139402, 0.0217328, 7.22341 ], [ 2.25402, 0.00613171, 7.7683 ], [ 3.31809, 1.96901, 7.22786 ], [ 5.47406, 1.92306, 7.73864 ], [ 0.047339, 3.77277, 7.23677 ], [ 2.23316, 3.84873, 7.76387 ], [ 3.31916, 5.744...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_77" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4968087725907757257773455
4968087725907757257773455777368728147501666793874793986846625035236823997317211170554408362395417004020878780262278112216947435121857562269772418975922357
2025-04-16T20:47:27
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-658.33736
[ [ 0.204472, 0.161596, 0.552978 ], [ -0.137902, 0.0374473, 0.314079 ], [ -0.803938, 0.00122418, 0.3189 ], [ 0.637007, 0.161529, -0.508341 ], [ 0.0764721, 0.0821542, -0.16561 ], [ 0.395723, 0.0419336, -1.39619 ], [ -1....
[ [ -0.375286, -0.0525011, -0.105625 ], [ -0.0525011, -0.31463, -0.42902 ], [ -0.105625, -0.42902, -0.202234 ] ]
true
null
null
null
null
null
2.753236
1.129564
null
CO_4603656599140709361299608
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3310174445373895729614487911566741244619777170855616658727703056222519856879821500386920667772916387572800130131255110396048322681144307758830742769251520
[ [ 7.69332, 0, 0 ], [ 3.84666, 6.66261, 0 ], [ 0, 0, 66.5341 ] ]
[ [ 3.77746, 2.10291, 56.9643 ], [ 6.07905, 3.622, -0.445579 ], [ 0.256018, 0.2408, 1.6082 ], [ -0.0697284, 0.138802, 4.0995 ], [ 2.15718, 1.23328, 8.42668 ], [ 2.1686, 1.04155, 10.9015 ], [ 4.20036, 2.46798, 5...
[ true, true, true ]
Si146
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
146
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_2" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4932285621811602029011812
4932285621811602029011812226700472990242845973900025827878837072387262139647423125315187375302039227597427604767347710156881209669034184881050271868516964
2025-04-16T16:54:34
DS_yg0yzoiwoux8_0
1
VASP
DFT-PBE
-942.715
[ [ -0.342634, 0.0382646, 0.439145 ], [ -1.18208, 0.0115844, 0.16006 ], [ 0.256296, 0.211174, -0.571915 ], [ -0.0261047, -0.048585, 0.0280798 ], [ -0.567744, 0.03111, -0.907611 ], [ 0.241138, 0.354841, -0.0808592 ], [ ...
[ [ 0.0150245, 0.0194181, 0.0138855 ], [ 0.0194181, 0.034434, -0.00167866 ], [ 0.0138855, -0.00167866, -0.00856659 ] ]
true
null
null
null
null
null
1.31609
0.563271
null
CO_9549378968834259630098153
9549378968834259630098153999477211002928253315811127235995629530525818366440209619275063145929835342365012946201518714958065203132722132321265838815613403
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[ [ 0, 16.42598265, 16.42598265 ], [ 16.42598265, 0, 16.42598265 ], [ 16.42598265, 16.42598265, 0 ] ]
[ [ 3.55930627, 3.26039083, 2.97850602 ], [ 3.71083842, 6.53376805, 6.45985802 ], [ 3.1184843, 9.80549034, 9.99677518 ], [ 3.22503719, 13.13088257, 13.21741481 ], [ 3.3422847, 16.40215857, 16.68536354 ], [ 6.50141149, 2.96418142, ...
[ true, true, true ]
Pb125Te125
PbTe
AB
[ "Pb", "Te" ]
[ 0.5, 0.5 ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, ...
250
2
0
[ 0, 0, 0 ]
[ "PbTe_Fan_2021_145" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_4941024718548470624852696
4941024718548470624852696986868225208330763105190356329983364428314779866168295141858784806626363885462020874169540832861224446624368623124126957577152855
2025-04-16T21:52:07
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-959.47416
[ [ 0.11693, -0.165794, -0.0696032 ], [ -0.239904, 0.0883627, 0.190193 ], [ 0.0501579, -0.237827, 0.144819 ], [ -0.0416636, -0.23015, 0.175315 ], [ 0.0185494, 0.0363337, -0.0639296 ], [ 0.0234443, -0.0177887, 0.00364359 ], ...
[ [ 1.64965, 1.34945, 2.02151 ], [ 1.34945, 1.61687, 0.902967 ], [ 2.02151, 0.902967, 1.65378 ] ]
true
null
null
null
null
null
0.620963
0.2392
null
CO_8509913571284001231137262
8509913571284001231137262402069236539116404398004168081164691067826364994684064457485728714446222976191613859408753336302560422943029672776146363887064098
5775526606222956273273548597312366667821984669912406144405361338915621676629388836337650474361473576462208015106289741805173610362515311428479236298578534
[ [ 16.35, 0.077349, 0.050931 ], [ 0.077319, 16.505, 0.03153 ], [ 0.050877, 0.031715, 16.2952 ] ]
[ [ 7.64039, 3.54339, 14.8785 ], [ 7.05549, 14.5295, 14.3502 ], [ 11.835, 2.70481, 13.0949 ], [ 10.0747, 3.24587, 3.4568 ], [ 1.46798, 12.5018, 10.6247 ], [ 0.757146, 12.8825, 16.1682 ], [ 6.59347, 14.4711, 5.8...
[ true, true, true ]
Si216
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
216
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_134" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007382158532336471769227
10073821585323364717692278119873693906336710753433176356172578785508359341495717013030089289863454151045633469063970915420256842644961078606666613286830127
2025-04-16T15:44:13
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-68.72768
[ [ -0.112164, -0.0207879, 0.0634341 ], [ 0.0133941, 0.106784, 0.0298654 ], [ 0.0194266, -0.160004, -0.00448244 ], [ -0.285396, -0.00774086, -0.0340793 ], [ 0.17433, 0.072741, 0.0636924 ], [ -0.233739, -0.12894, 0.0679359 ],...
[ [ 0.0317744, 0.0292112, 0.026835 ], [ 0.0292112, 0.0303835, 0.0231197 ], [ 0.026835, 0.0231197, 0.0308494 ] ]
true
null
null
null
null
null
0.444417
0.199264
null
CO_6453037890033890721272479
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[ [ 4.740295, -4.740293, -2.602776 ], [ -4.740294, 4.740293, -2.602775 ], [ 4.740296, 4.740295, 2.602775 ] ]
[ [ 1.19749801, 0.00691634, 0.95027581 ], [ -1.18855306, -0.01902779, -1.00113665 ], [ 3.5618581, 2.38114523, 2.28958315 ], [ 1.20527271, 2.37826738, 0.33082565 ], [ -1.20482613, 2.35079213, -0.32865494 ], [ -3.52792133, 2.3741138...
[ true, true, true ]
Si16
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
16
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_430" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1007513500661992151028488
10075135006619921510284887591511812297525103494422949929841003677772110888008030809730182882002908882312842923957345675641423779034766662832579369518526486
2025-04-16T20:10:30
DS_yg0yzoiwoux8_0
1
VASP
DFT-PBE
-936.435
[ [ 0.590105, -0.5843, -0.0998556 ], [ -0.636879, 0.265899, 0.025203 ], [ 0.915535, 0.108015, -0.403756 ], [ -0.280105, -0.0416086, 0.475157 ], [ 0.35131, -0.452076, -1.06213 ], [ 0.19658, -0.251781, 0.213425 ], [ -0.1...
[ [ 0.000815735, 0.000231001, 0.00180902 ], [ 0.000231001, 0.00167555, -0.00373512 ], [ 0.00180902, -0.00373512, -0.00188301 ] ]
true
null
null
null
null
null
1.65916
0.671146
null
CO_1054168479892510765130217
10541684798925107651302175281480578084903742949169063086722792377036475403242329508166515772050510685801462321329858596334507190113551315752394309293726392
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[ [ 0, 16.42598265, 16.42598265 ], [ 16.42598265, 0, 16.42598265 ], [ 16.42598265, 16.42598265, 0 ] ]
[ [ 3.0015088, 3.61383116, 3.32714767 ], [ 3.38298517, 6.54064133, 6.55826395 ], [ 3.07122133, 9.57232368, 9.84741602 ], [ 3.61394598, 13.0582495, 13.29989525 ], [ 2.96636936, 16.83388497, 16.55485467 ], [ 6.54172496, 3.37431931, ...
[ true, true, true ]
Pb125Te125
PbTe
AB
[ "Pb", "Te" ]
[ 0.5, 0.5 ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, ...
250
2
0
[ 0, 0, 0 ]
[ "PbTe_Fan_2021_185" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1007682544972464247154413
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2025-04-16T20:35:19
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-851.478
[ [ 0.867762, 0.0459416, 0.0253465 ], [ -0.862504, -0.268255, -0.495969 ], [ -0.0962352, -0.340611, 0.0094266 ], [ -0.102523, 0.936233, 0.176415 ], [ -0.151738, -0.19425, 0.28087 ], [ 0.169388, -0.0640445, -0.515153 ], [ ...
[ [ 1.11413, 2.33418, 1.95344 ], [ 2.33418, 1.40681, 1.58601 ], [ 1.95344, 1.58601, 2.11111 ] ]
true
null
null
null
null
null
1.903167
0.783449
null
CO_6193897862614950381558255
6193897862614950381558255778053098545579312799948254498434064876436337326519385282741845631455653666949008471905814966822917615278094160394571737819860960
1327670455811372772593000543188897128571834253686947811118988829685010562217197638099372732306458082000333691478688236231910566173870241057123418105993682
[ [ 45.9253, 0, 0 ], [ 0, 56.6639, 0 ], [ 0, 0, 3.85936 ] ]
[ [ -12.9627, -20.6218, 0 ], [ -8.6791, -18.4568, 0.287302 ], [ -10.195, -18.5106, 2.16346 ], [ -11.5982, -20.6218, 1.92968 ], [ -11.9863, -15.1949, -0.0502489 ], [ -8.67782, -14.2324, 0.436992 ], [ -10.0914, -14.3...
[ true, true, true ]
Si200
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
200
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_714" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007751358999911729356905
10077513589999117293569055015996788803514967823930168599564188461190715410229285777619853839476736378521457853283419209313370038480926064455491242327936050
2025-04-17T18:26:41
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-266.0502
[ [ -0.563522, 0.935682, 0.0301529 ], [ 0.105242, -0.159726, -0.147323 ], [ -0.939227, -0.497284, -0.240022 ], [ 0.343937, 0.264412, -0.0967707 ], [ 0.817429, -0.869788, 0.364584 ], [ -0.292143, -0.404299, 0.0033212 ], [ ...
[ [ 0.0337729, -0.023907, 0.0249076 ], [ -0.023907, 0.0259263, -0.0520421 ], [ 0.0249076, -0.0520421, -0.0127153 ] ]
true
null
null
null
null
null
3.403764
1.110477
null
CO_6225628573763515277348344
6225628573763515277348344321785892531591006930371155098446092473972670130431769962173385842654279424666396873683720689478279263772780336616700163612023219
8627488157906824259520444309487462735082151198201505741318831146425816349625738202546238525179916917600907445579956110319437018428378959668457119610532316
[ [ 20.31690006012506, 0, 0 ], [ 0, 19.54989644905522, 0 ], [ 0, 0, 15.000007948190452 ] ]
[ [ 0.23192960432636364, 0.06006285164774772, 7.416670145118612 ], [ 2.5161789949862845, 0.022377033726221743, 7.505010058270041 ], [ 3.50188997182336, 2.080889411198105, 7.942390251074406 ], [ 5.687890897172528, 1.757740988981792, 7.52395963095612 ], [ ...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_506" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007852105309015470330747
100785210530901547033074746574942617901674250091164574172336073585331194794311841491889660133085319873756231110410029507434337358476383739426255815526630
2025-04-16T16:28:54
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-542.84032
[ [ -0.126968, 0.0525444, -0.0979492 ], [ 0.0416934, 0.167135, -0.122535 ], [ 0.263012, -0.339923, -0.113517 ], [ -0.0430529, -0.148356, 0.17856 ], [ 0.240701, -0.393739, 0.135099 ], [ 0.271577, 0.101974, -0.0486928 ], [ ...
[ [ -0.411187, -0.0510197, 0.334047 ], [ -0.0510197, -0.349295, 0.270879 ], [ 0.334047, 0.270879, -0.133997 ] ]
true
null
null
null
null
null
0.69915
0.333902
null
CO_8904304568605539463623834
8904304568605539463623834064970804232464092863736070622045288376527135421998578750440519936512229490600939605652143741514798700052747097179567303247121951
5229019046043478853729039784557164041630112081612208862261504711534837224947678638555523534004727146293136189223843558967500836888263759299644335400748764
[ [ 9.330123, -9.331203, -5.083016 ], [ -9.330451, 9.331182, -5.083579 ], [ 9.330419, 9.331171, 5.083618 ] ]
[ [ 1.17744767, 0.00404048, 1.01624508 ], [ -1.22765847, -0.09654939, -0.87512439 ], [ 3.49566304, 2.39407056, 2.22520417 ], [ 1.15206087, 2.33211159, 0.29933135 ], [ 5.72929261, 4.73371259, 3.50691258 ], [ 3.48514074, 4.68023542,...
[ true, true, true ]
Si128
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
128
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_683" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1006926467316578137806861
10069264673165781378068617883922789116551081521614887572542295870259936995587306941875083473535107082251700521410469488878083421603510813225881313446411456
2025-04-16T20:03:29
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-271.5126
[ [ 0.326491, 0.76104, 0.0078706 ], [ -0.503573, 0.60674, 0.0687872 ], [ -0.141092, -0.345286, -0.0777269 ], [ 0.31877, 0.145077, -0.010634 ], [ -0.296155, 0.211724, -0.209512 ], [ 0.44255, 0.224826, 0.147436 ], [ -0.1...
[ [ -0.390376, -0.0299751, -0.574099 ], [ -0.0299751, -0.0419648, -0.053973 ], [ -0.574099, -0.053973, -0.179541 ] ]
true
null
null
null
null
null
1.266389
0.487936
null
CO_1315839936329802715750129
13158399363298027157501290161870889578378667556218765788908698359577232892859386768390536201569925432701389263602187345346029233702117411629540539547880590
154982616594671317590011913895389463422611403451195714376003358728017783205250464090016979037112540945406117990331989089377794399607544410013812636741556
[ [ 19.91459996677799, 0, 0 ], [ 0, 19.162803903432152, 0 ], [ 0, 0, 14.999995328576649 ] ]
[ [ 19.90265718117791, 19.147955577696923, 7.258680507730896 ], [ 2.2267390465253007, 19.153193117488186, 7.745359476099007 ], [ 3.330169192944532, 1.930949484678744, 7.259690177949212 ], [ 5.531680424231919, 1.9172303167616305, 7.730570894163676 ], [ ...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_87" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007091193908970862408301
10070911939089708624083012769231649810335830764658913265108790168025594606043576943012507689956608188917972760494590439551673532591607428345020852640326630
2025-04-16T17:19:02
DS_yg0yzoiwoux8_0
1
VASP
DFT-PBE
-937.02
[ [ 0.327192, -0.633284, -0.00252022 ], [ 0.381406, 0.158946, 0.164079 ], [ -0.160671, 0.237563, -0.3252 ], [ -0.461499, -0.475974, 0.39821 ], [ 0.49158, -0.61376, 0.074708 ], [ 0.409733, -0.0483771, -0.241189 ], [ -0....
[ [ 0.00000399623, 0.0000832835, -0.00000431944 ], [ 0.0000832835, 0.000146681, 0.00000602826 ], [ -0.00000431944, 0.00000602826, 0.0000281285 ] ]
true
null
null
null
null
null
1.807814
0.635756
null
CO_1074965417930937676476809
10749654179309376764768092653158893806805936912117342372250784285623927875479957686994132780196945603598419002125361637989808700319496708059493955396155751
12421899409230892671588776888093872286967087648390354340815930631765054264028332082228630573230616310941561449519089881679363689453952586846849780167865358
[ [ 0, 16.42598265, 16.42598265 ], [ 16.42598265, 0, 16.42598265 ], [ 16.42598265, 16.42598265, 0 ] ]
[ [ 3.15619195, 3.73601978, 3.17268627 ], [ 3.0743743, 6.63762609, 6.20420452 ], [ 3.37944915, 9.79225461, 10.16432743 ], [ 3.32140186, 13.27957812, 12.90442198 ], [ 3.47295028, 16.66080423, 16.33618361 ], [ 6.42879008, 3.51332353...
[ true, true, true ]
Pb125Te125
PbTe
AB
[ "Pb", "Te" ]
[ 0.5, 0.5 ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, ...
250
2
0
[ 0, 0, 0 ]
[ "PbTe_Fan_2021_164" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007247732411656053295851
10072477324116560532958518963091793916712203853842697227178557354228842485199965680822855075186178389580066381366512403671307067237435025000514657166097301
2025-04-16T21:23:51
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-4.04082
[ [ 7.09668e-7, 0.00000218092, 0.00000192437 ] ]
[ [ -0.0233051, -0.154335, -0.0429508 ], [ -0.154335, -0.170843, -0.095367 ], [ -0.0429508, -0.095367, 0.612828 ] ]
true
null
null
null
null
null
0.000003
0.000003
null
CO_6194919520466900846435489
6194919520466900846435489754535642678065676316341335386308834331178374753662723242030029415198143051246488206592275015923807811553691673099340198214864641
6194919520466900846435489754535642678065676316341335386308834331178374753662723242030029415198143051246488206592275015923807811553691673099340198214864641
[ [ 2.577222, 0, 0 ], [ -1.409046, 2.086803, 0 ], [ 0.186477, -0.031073, 2.325817 ] ]
[ [ 0, 0, 0 ] ]
[ true, true, true ]
Si
Si
A
[ "Si" ]
[ 1 ]
[ 14 ]
1
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_1789" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1007491333786744862993970
10074913337867448629939706903776367816085399828649962499814359275639355344560202629342190840904181644738958515942878820426810139296727617803865141321684358
2025-04-16T18:04:10
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-271.7358
[ [ -0.525786, -0.116238, 0.168676 ], [ -0.136521, -0.222293, 0.0291323 ], [ -0.0662636, 0.0654003, -0.0374721 ], [ 0.111185, -0.145598, -0.0390189 ], [ -0.617966, 0.139928, -0.0916832 ], [ -0.0499957, -0.485652, 0.143007 ],...
[ [ -0.000123719, -0.397114, 0.00410268 ], [ -0.397114, -0.000644295, 0.435062 ], [ 0.00410268, 0.435062, -0.400258 ] ]
true
null
null
null
null
null
0.640209
0.323462
null
CO_9986638258771555002847470
9986638258771555002847470486252146994699563696284030645562293222150194067303945799090607193707382182624784724970345076554575302577987023823678324866287307
1448616224573953523064012583491411496825405748687882290544197904921393976935123360374935531645113640365919520758518534339758092071763594882641856072244574
[ [ 20.1157, 0, 0 ], [ 0, 19.3563, 0 ], [ 0, 0, 15 ] ]
[ [ 0.0672186, 0.038242, 7.3387 ], [ 2.29342, 0.0181926, 7.84164 ], [ 3.38241, 1.95632, 7.38601 ], [ 5.58929, 1.92982, 7.91415 ], [ 0.070071, 3.91302, 7.28134 ], [ 2.26949, 3.91203, 7.80926 ], [ 3.41873, 5.77589, ...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_155" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008295647169161015830679
10082956471691610158306792497175794461578090484344115101808583544915254639717328759248664793567028476784927563680764031610643192718509187950677432817910466
2025-04-16T17:20:39
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-70.52064
[ [ 0.271263, -0.717123, -0.552466 ], [ 0.353425, 0.342476, 0.267405 ], [ 0.472162, 0.293688, -0.182442 ], [ -0.127448, 0.532661, -0.527045 ], [ -0.206846, 0.332893, 0.107614 ], [ -0.229661, 0.586647, -0.345532 ], [ 0....
[ [ 0.873651, 1.18966, 1.23425 ], [ 1.18966, 0.911708, 1.32603 ], [ 1.23425, 1.32603, 0.995842 ] ]
true
null
null
null
null
null
0.945023
0.552225
null
CO_8564444718125522738963899
8564444718125522738963899528982050027668041326448961823280884175801643502327393472039269734138694552955176959315212766985661195028615105976960131801903718
3693122393337381970182435552516495193453672795193858756577404437757753058363538768921358849612825130863103340502402082633918414717156345854139978349458379
[ [ 5.13717, 5.13717, 0.000001 ], [ 0.000002, 5.13717, 5.13717 ], [ 5.13717, -0.000004, 5.13717 ] ]
[ [ -0.0159355, 0.0255728, 0.0351588 ], [ 1.2754, 1.25236, 1.29774 ], [ 2.56667, -0.0115247, 2.58707 ], [ 3.88246, 1.27245, 3.85699 ], [ -0.00862944, 2.54661, 2.55732 ], [ 1.26459, 3.83987, 3.86394 ], [ 2.57217, 2....
[ true, true, true ]
Si16
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
16
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_1027" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008428827833190179621071
10084288278331901796210719962337987719356922888232046720831036696971151363962836959775767266700436755009921051934681991826325789707502604845924047439902902
2025-04-16T18:41:33
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-268.9578
[ [ -0.000885427, -0.460068, 0.263643 ], [ 0.392298, 0.629588, -0.192812 ], [ 0.118221, -0.838905, 0.139889 ], [ -0.648248, 0.485689, 0.127864 ], [ -0.111232, 0.392331, -0.0760223 ], [ 0.575352, 0.00945802, 0.020381 ], [ ...
[ [ 0.00582408, -0.155639, -0.268047 ], [ -0.155639, -0.285217, -0.020947 ], [ -0.268047, -0.020947, -0.563134 ] ]
true
null
null
null
null
null
2.114808
0.911918
null
CO_4912563216464663940389148
4912563216464663940389148526207062591261668570333127893566328227614083769804854432708343349698504481477962380975534145712728296531092958749356243080509160
730617422530783188935801499762643794737656408667397215584379547073399242787844096177330142226906012968854809060920641973526165232574657802058374932792540
[ [ 20.1157, 0, 0 ], [ 0, 19.3563, 0 ], [ 0, 0, 15 ] ]
[ [ 0.0451819, 0.0884487, 6.89604 ], [ 2.14757, 0.118886, 7.83792 ], [ 3.4189, 2.06112, 7.40388 ], [ 5.73759, 1.82711, 7.70159 ], [ 0.0157868, 3.76532, 7.09613 ], [ 2.17061, 3.94233, 7.76421 ], [ 3.38659, 5.80738, ...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_255" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008518968426008901017671
1008518968426008901017671519613223558063438344766364780190635931242216049805588169182424586973321746101786416268833435850182886780951836038780169392781350
2025-04-16T21:13:01
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-271.647
[ [ 0.239188, 0.165077, 0.0354889 ], [ -0.122125, -0.0432717, -0.0270253 ], [ 0.19136, -0.111443, 0.0389043 ], [ -0.190441, 0.0784796, -0.00948669 ], [ -0.141158, 0.0862282, -0.0700121 ], [ 0.000390641, 0.193127, -0.0151248 ...
[ [ -0.58577, 0.0110472, -0.223449 ], [ 0.0110472, -0.152012, -0.207403 ], [ -0.223449, -0.207403, -0.331102 ] ]
true
null
null
null
null
null
0.533033
0.233134
null
CO_1050656493197828798310254
10506564931978287983102541173453337557333219482895996828599672556589303418673057459710297596403327330882007881383619290577855801525420703524096940332049601
10420868062892273363492355149232626434632984148332819083082361458865307270865843862033528304098609463324669321604427411233720434958982908292428602856315757
[ [ 19.91459996677799, 0, 0 ], [ 0, 19.162803903432152, 0 ], [ 0, 0, 14.999995328576649 ] ]
[ [ 19.880577864194745, 19.1276466686508, 7.2925592251943785 ], [ 2.215660554563782, 19.159189403538182, 7.71959994104198 ], [ 3.33511000519629, 1.9206695681758927, 7.253560464079436 ], [ 5.5861209661611, 1.8991199795518428, 7.70836014082073 ], [ 0.0...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_103" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008646190595205758069140
10086461905952057580691400339316465122348279828279993485034284324285275291562174520335522506864499049793132562643492251272279890646516649080979225018089743
2025-04-16T20:28:32
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-232.43058
[ [ 0.114544, 0.0169074, 0.123769 ], [ -0.0657889, 0.039866, -0.195197 ], [ 0.219184, -0.399902, -0.047685 ], [ -0.0166626, 0.0395538, 0.0692668 ], [ 0.334038, -0.263214, -0.0880114 ], [ -0.0900921, 0.308265, -0.0378554 ], ...
[ [ 3.50369, 2.37692, 1.89594 ], [ 2.37692, 2.09032, 2.42085 ], [ 1.89594, 2.42085, 2.20175 ] ]
true
null
null
null
null
null
0.61928
0.29498
null
CO_8339034142550537024526084
8339034142550537024526084476368302705160291748220188155473511071409925849857123178165870331412980028502624810080093869333832257823946498256816672835358829
2357182439447982345763053393231073142647124955434230811690720402176203874889546478329140441312605894877416638428683081262315320201537803070860424080051240
[ [ 7.229823, -7.229863, -3.998767 ], [ -7.229241, 7.23011, -3.998163 ], [ 7.228149, 7.22877, 3.997715 ] ]
[ [ 1.19131797, -0.00168841, 0.95683 ], [ -1.16728823, -0.00023625, -0.96294135 ], [ 3.57530713, 2.46652207, 2.37226056 ], [ 1.20909474, 2.41504474, 0.32653976 ], [ 5.99645409, 4.84899231, 3.66692143 ], [ 3.62590345, 4.78531126, ...
[ true, true, true ]
Si54
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
54
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_553" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1008657779835841907133369
10086577798358419071333693113135038906375145670469735157000956283192628552246607829004245058397491478303292770054334919646661028810068736121736569843183946
2025-04-16T20:40:07
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-269.0496
[ [ -0.90381, -0.151104, -0.474538 ], [ 0.784405, 0.469092, -0.444273 ], [ 0.130993, -0.548898, 0.356046 ], [ -0.385116, 1.77173, 0.343147 ], [ 0.124499, -0.169779, -0.00834909 ], [ -0.343156, -0.502074, 0.248129 ], [ ...
[ [ -0.055519, -0.0832992, -0.0225719 ], [ -0.0832992, -0.05833, -0.0337282 ], [ -0.0225719, -0.0337282, -0.0365135 ] ]
true
null
null
null
null
null
2.390299
0.794706
null
CO_1188306561615191892708066
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[ [ 0.07806324040977303, 0.011799400480315959, 8.550000921916684 ], [ 2.3170497659146423, 19.052600490135998, 8.536849320098625 ], [ 3.2509608630366693, 1.8507693222925024, 7.621000765146465 ], [ 5.567849320691581, 1.671619572451364, 7.679380414949074 ], ...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_360" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1008732951506483712355942
10087329515064837123559426042380983573353517317534227026394994947641509692983334613207742049827754177848465587596955719577385875612613779711021517087245304
2025-04-16T16:08:14
DS_yg0yzoiwoux8_0
1
CASTEP
DFT-PW91
-68.02064
[ [ -0.0895386, -0.414594, -0.0743791 ], [ -0.034288, -0.270714, -0.272975 ], [ -0.0287464, -0.40885, 0.106781 ], [ -0.277056, 0.0811284, 0.0574289 ], [ -0.180158, 0.0380953, -0.0294719 ], [ 0.371564, 0.814859, -0.0764597 ],...
[ [ -0.172302, -0.214101, 0.101186 ], [ -0.214101, -0.368295, -0.188668 ], [ 0.101186, -0.188668, -0.276695 ] ]
true
null
null
null
null
null
0.946764
0.500447
null
CO_1118774209300470141831678
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[ [ 4.68778, -4.68196, -2.56031 ], [ -4.68782, 4.68179, -2.56006 ], [ 4.68831, 4.68245, 2.56038 ] ]
[ [ 1.18622, 0.0357175, 0.998954 ], [ -1.16446, 0.0797268, -0.976912 ], [ 3.50275, 2.41395, 2.21019 ], [ 1.22849, 2.32797, 0.299373 ], [ -1.14554, 2.34083, -0.261205 ], [ -3.58351, 2.25644, -2.20464 ], [ 1.23292, 4...
[ true, true, true ]
Si16
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
16
1
0
[ 0, 0, 0 ]
[ "Si_Fan_2021_359" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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PO_1008876485435699892152581
10088764854356998921525810519638690972373487245696246725156217834189300374935994445853901133400379802291547501761265545873010660129018506714859264818035490
2025-04-16T20:46:05
DS_yg0yzoiwoux8_0
1
Quantum ESPRESSO
DFT-PBE
-262.8978
[ [ 1.07717, 0.407735, 0.133639 ], [ -0.808858, -1.00038, 0.274698 ], [ 1.06867, 0.349851, -0.196773 ], [ 0.0695817, -0.123088, -1.3711 ], [ 0.716155, -2.08212, -0.841243 ], [ -1.42757, 1.15464, 0.57799 ], [ -0.853857,...
[ [ 0.0352162, 0.0195589, -0.0101439 ], [ 0.0195589, -0.00425603, -0.00859509 ], [ -0.0101439, -0.00859509, 0.00788911 ] ]
true
null
null
null
null
null
3.81111
1.522278
null
CO_4674695445217925241730262
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[ [ 19.9146, 0, 0 ], [ 0, 19.1628, 0 ], [ 0, 0, 15 ] ]
[ [ 19.6057, 19.0673, 8.07782 ], [ 2.07863, 0.0332952, 8.25531 ], [ 3.16635, 1.87828, 7.67371 ], [ 5.50688, 1.90812, 7.81323 ], [ 0.0901992, 4.1639, 8.40355 ], [ 2.47324, 3.96455, 8.09684 ], [ 3.43965, 6.08668, ...
[ true, true, true ]
Si60
Si
A
[ "Si" ]
[ 1 ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, ...
60
1
0
[ 0, 0, 0 ]
[ "Silicene_Fan_2021_516" ]
null
data/MD/5202/MD_1086845055867124744315202.json
null
null
null
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