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[
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[
1.5990155898150078,
0.9701402062870343,
4.526114870546... | [
true,
true,
true
] | Mo2S8Ti2 | MoS4Ti | A4BC | [
"Mo",
"S",
"Ti"
] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
22,
22,
16,
16,
16,
16,
16,
16,
16,
16,
42,
42
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"CE_bulk_1T_38"
] | null | data/MD/8732/MD_9834629960044159737338732.json | null | null | null | {"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"} |
PO_4612883312888813218347064 | 4612883312888813218347064366132678429124808437370512818538523955924632010890409375796751183526844102037850128945847095603557191122697113392318203323328018 | 2025-04-16T16:07:30 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -302.724774 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2020529251813407896738521 | 2020529251813407896738521944378113917422068455418633221716785381750664278878645853574634369195909388231798137279931603997909085155815737560942797671175712 | 4558435502124086309814792450080154528826683913575953531243827857174574063870601997005046598264632363080253149501746650379911045222548907997862872700148619 | [
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[
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[
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[
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[
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2.828489783991851,
-0.... | [
true,
true,
true
] | Mo4S12Ti2 | Mo2S6Ti | A6B2C | [
"Mo",
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] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
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42,
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16,
16,
16,
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16,
16,
22,
22
] | 18 | 3 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/8732/MD_9834629960044159737338732.json | null | null | null | {"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"} |
PO_4605425682977223812630469 | 4605425682977223812630469672283605361052935672041460485215808309692991349093899716754872957024635256963331281230367283798105382701838094109130537175728288 | 2025-04-16T18:04:13 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -173.829384 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8766269091211936205862992 | 8766269091211936205862992015029840619449236353178278920059647547976694199531249452775746087801886645636058679552685119220731386519336734887785591185762671 | 11319936606221601582829913498410477565754373347136061066972027131952706974820433144584677977839932112492677421846369844051446225773968139766893251142075908 | [
[
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[
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0.0014008898952913,
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[
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5.86804337080138,
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] | [
[
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[
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[
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],
[
5.076238194352216,
-0.9546846728978533,
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true,
true,
true
] | MoS8Ti3 | MoS8Ti3 | A8B3C | [
"Mo",
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"Ti"
] | [
0.08333333333333333,
0.6666666666666666,
0.25
] | [
42,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"CE_bulk_1T_17"
] | null | data/MD/8732/MD_9834629960044159737338732.json | null | null | null | {"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"} |
PO_4611891508379450893071143 | 4611891508379450893071143185413964982875263626213184442382380521799795289142674057360102867422450962172377908609459637707033197877455454146339302751727820 | 2025-04-16T16:46:17 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -302.035028 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1090771479983844785425902 | 10907714799838447854259021782401492961343335763070700301345966007198997648651833344473185279156706400313281353293376918176773626237302016321247968132717731 | 6508945209794579344948983790453406619444337754824231931496940654406193445350144732482091787758646391144914702685570791824734249573745444896064849259405514 | [
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[
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24.094985064719236
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[
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] | [
[
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[
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[
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],
[
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-2.8835041619279265,
2.5525942577741842... | [
true,
true,
true
] | Mo4S12Ti2 | Mo2S6Ti | A6B2C | [
"Mo",
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"Ti"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
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42,
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42,
16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22
] | 18 | 3 | 3 | [
1,
1,
1
] | [
"CE_ML_1T_33"
] | null | data/MD/8732/MD_9834629960044159737338732.json | null | null | null | {"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"} |
PO_1057644483628190384664269 | 10576444836281903846642697263286388888124297067637179504121200933111194443670855694231618556330785377463291386314621256428456075440368466259550135854870508 | 2025-04-16T15:18:29 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -173.805556 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4594424825031974717024239 | 4594424825031974717024239322307860850199283524811678780783797226915327256793492284283041194038621529700526170875462589988609076597534390086082351294733222 | 8114827069222178468863334771550844210402898551899990307933573638249921999760361621922910700893851398183446985432581919603703205848765858859121085042345517 | [
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[
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[
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] | [
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[
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[
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],
[
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-... | [
true,
true,
true
] | MoS8Ti3 | MoS8Ti3 | A8B3C | [
"Mo",
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] | [
0.08333333333333333,
0.6666666666666666,
0.25
] | [
42,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"CE_bulk_1T_28"
] | null | data/MD/8732/MD_9834629960044159737338732.json | null | null | null | {"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"} |
PO_1057067985782552292085105 | 10570679857825522920851050327033545976722723522567742225157923641923031905770265264108622977239800613529945158836732185409387040884637399387601877264894600 | 2025-04-16T21:37:22 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -230.221711 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2774064147662176163982427 | 277406414766217616398242799463341069528525458099113387095175708905595381813561500013938658773975267316133839987872483763353103952504736495272664108178170 | 11270380225736563916918520174238404730404437907136230931217052784382270833063755530281309449845761459981886049953367031218497475886249875570611572114812589 | [
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[
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[
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11.511919667208346,
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] | [
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[
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[
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],
[
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... | [
true,
true,
true
] | Mo2S10Ti3 | Mo2S10Ti3 | A10B3C2 | [
"Mo",
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"Ti"
] | [
0.13333333333333333,
0.6666666666666666,
0.2
] | [
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
22,
22,
22
] | 15 | 3 | 3 | [
1,
1,
1
] | [
"CE_bulk_1T_70"
] | null | data/MD/8732/MD_9834629960044159737338732.json | null | null | null | {"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"} |
PO_1019038825050988268872740 | 10190388250509882688727407846197178237120486299382372915536464125572399395353532111812677555048966191242295572890538016113004775583748254362442559954229567 | 2025-04-16T18:14:17 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -285.22891 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1279893368345061758983801 | 12798933683450617589838010625659386703908988247727221176108245738633374892252460719006914471265699120698251129408372251816879984107523169640895889509797969 | 1389663230545545601988783360771126852140575137069802775389969036058180573745099261557831847401219749818181630015630265627150556761109841049326797512817064 | [
[
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[
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[
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] | [
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[
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[
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[
1.6621300112445576,
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... | [
true,
true,
true
] | Mo3S12Ti3 | MoS4Ti | A4BC | [
"Mo",
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"Ti"
] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
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16,
16,
16,
16,
16,
16,
42,
42,
42,
22,
22,
22
] | 18 | 3 | 3 | [
1,
1,
1
] | [
"CE_bulk_2H_100"
] | null | data/MD/8732/MD_9834629960044159737338732.json | null | null | null | {"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"} |
PO_4657026874220269986664413 | 4657026874220269986664413058467364146791442121570511838776950683797027570484598969699361066930214731962107427511556332717268271659691906585467614044991166 | 2025-04-16T18:30:08 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -151.225972 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1016868043310617816166314 | 10168680433106178161663145678515743357124690947973309219930985512564739826195244455930963354378541043934691093243815962734636775665185622548991028288159726 | 8438046679299172237515505339485545668348693938119037797183938468909646613246935776676279607011348555764182957194921904044586245506623266608068945342062309 | [
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[
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[
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] | [
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[
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[
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[
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0.9106973666654381,
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true,
true,
true
] | Mo2S6Ti | Mo2S6Ti | A6B2C | [
"Mo",
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"Ti"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
42,
42,
16,
16,
16,
16,
16,
16,
22
] | 9 | 3 | 3 | [
1,
1,
1
] | [
"CE_ML_1H_4"
] | null | data/MD/8732/MD_9834629960044159737338732.json | null | null | null | {"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"} |
PO_4730099792248108323322599 | 473009979224810832332259949398712921175314432133385226153169578209861570752526571737432160908001359642279828639841381509850185003390637918807977275570017 | 2025-04-16T20:28:56 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -94.550985 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1058570330081012745642214 | 10585703300810127456422142341148708279797590811921944183752366333713568091810988727269042800172842219496773564946227266214599956744799418534008006039069416 | 101039955504160259137141603265078081616175968225635922899899592313550707643588840125489503397977926250972866585352704969158965315749456489190204850162225 | [
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[
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[
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] | [
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[
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[
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[
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3.9710667362135887
... | [
true,
true,
true
] | MoS4Ti | MoS4Ti | A4BC | [
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] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
42,
16,
16,
16,
16,
22
] | 6 | 3 | 3 | [
1,
1,
1
] | [
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PO_1066123777665140325341704 | 10661237776651403253417041464919449945059073845963821032087821392582502863956875194834937258255231399295296551902255989802565608172930499640802277301832873 | 2025-04-16T20:24:25 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -263.820696 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4025355016058647676761812 | 4025355016058647676761812748070288954444782018262749017578753056110610025140007946139688096534835222562516265119221191052233105632921119433420058701671016 | 7589342717653307356291028910485647625250982987331286491232210666898782634746850232604798889859981021898766529861429863481603349916369311005803354337165613 | [
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[
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[
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[
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[
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[
1.1971394941856975e-14,... | [
true,
true,
true
] | MoS6Ti2 | MoS6Ti2 | A6B2C | [
"Mo",
"S",
"Ti"
] | [
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0.6666666666666666,
0.2222222222222222
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42,
16,
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22,
22
] | 9 | 3 | 3 | [
1,
1,
1
] | [
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PO_5172762848462889702441634 | 5172762848462889702441634192629321104239368749636422077557536722030230676773620224652549834127891016498592073540715279728891657250192398341204730033269007 | 2025-04-16T18:43:13 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -380.195754 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8050071783847907279206283 | 8050071783847907279206283074543323942089331130279171532316854615345075152079876786634598434280912151518474557991163681576206414320586409855339289955057956 | 4105188318360807370556059595003799667914938387039028672412876113338842730909327455426391486416186473644473629930619340480359240118296195079655005110738453 | [
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[
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[
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[
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[
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[
... | [
true,
true,
true
] | Mo4S16Ti4 | MoS4Ti | A4BC | [
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0.6666666666666666,
0.16666666666666666
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] | 24 | 3 | 3 | [
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PO_1032831927702916365248399 | 10328319277029163652483993933797970891733603467590179767439514482348834944553971896630839079358285335235624711853493934582527274592327670947357887424882444 | 2025-04-16T22:04:30 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -269.64876 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2351026536220036414447932 | 2351026536220036414447932483169608853889149097886727485251538164463638060800615441356825202901864674722272844901718667358693304117716599362049958754394587 | 1490533416961811706928516151152340062827235531442146476654785035015154115515999732974939911077503692788801856534419186406653666562838215345609151614152999 | [
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[
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[
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[
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[
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true,
true,
true
] | Mo2S12Ti4 | MoS6Ti2 | A6B2C | [
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0.6666666666666666,
0.2222222222222222
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22,
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] | 18 | 3 | 3 | [
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1
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PO_1084597217423816274229398 | 10845972174238162742293987155892186841073995181916266798952220994184605121242015873233352645677612751576253740044791757221198793475673176047472295740725097 | 2025-04-16T21:09:02 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -283.747444 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6523957239684642674390119 | 6523957239684642674390119641708752888957262275255489472781993053304107135526289578310841699334404620218898056426125415547225608638503714664511917441224246 | 1676923771143868941902085775959311252454146563242684967151103634535743074642061121173397573509738840695214867238808596748413887671753482225449333467531606 | [
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[
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[
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] | [
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[
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[
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[
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3.9773806002386705
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... | [
true,
true,
true
] | Mo3S12Ti3 | MoS4Ti | A4BC | [
"Mo",
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"Ti"
] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
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16,
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16,
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16,
22,
22,
22
] | 18 | 3 | 3 | [
1,
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1
] | [
"CE_ML_1T_31"
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PO_1085530203743041994876154 | 10855302037430419948761542823287213483778468225662004874440919054670418014401616500069217275205810662550870383145335016879391022408930176056229306591555390 | 2025-04-16T15:44:08 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -268.427052 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1059188482995485696967723 | 10591884829954856969677234935294275309906234115128384983295612003773855117018351073041140678039684059227790711957330834063738019539593360362977186336877170 | 1592538921999747748165634680272171113630497117681015391770985667961472320243934623839656146668336148771110981611234267155287000088584056947392326621217175 | [
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[
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[
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] | [
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[
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[
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[
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0.9172089856340773,
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true,
true,
true
] | Mo2S12Ti4 | MoS6Ti2 | A6B2C | [
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0.2222222222222222
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16,
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] | 18 | 3 | 3 | [
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1
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PO_1086172509718907140652596 | 10861725097189071406525968308168137737199017278005746086640527758549639648481210832531983220115519526270694584520990248205246819995076882100260226565008934 | 2025-04-16T16:07:10 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -290.724854 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1544841180220503669322542 | 1544841180220503669322542058466810769347974453444271343712908899447786510730623832395411632183156182945905309818658548707206626364835142267592288674433792 | 11181036728475493408605288545935948300895454742366209305662735145737612485687735602138088746260192751000741424495145817117790833316730038840346261639315515 | [
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[
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[
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[
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[
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[
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true,
true,
true
] | MoS14Ti6 | MoS14Ti6 | A14B6C | [
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] | [
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0.6666666666666666,
0.2857142857142857
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16,
16,
16,
22,
22,
22,
22,
22,
22
] | 21 | 3 | 3 | [
1,
1,
1
] | [
"CE_ML_1T_75"
] | null | data/MD/8732/MD_9834629960044159737338732.json | null | null | null | {"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"} |
PO_5243209720325619610035616 | 5243209720325619610035616595371320126066026490550912943100443956337643582591516069108962061121955378137989796049358367073253239842438485958531915657796238 | 2025-04-16T20:48:50 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -206.32583 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7339817205376978907921204 | 7339817205376978907921204798000536208651794398621908029522693063042092858734722564585982084425331818588811045334620458264894159154168810970224627140492645 | 5938119316637272357309838860848665215440899520593140884269651981763260408469098276440675486222178247663909616240379475601359040822143806568123228270502645 | [
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[
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[
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] | [
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[
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[
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[... | [
true,
true,
true
] | Mo3S8Ti | Mo3S8Ti | A8B3C | [
"Mo",
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"Ti"
] | [
0.25,
0.6666666666666666,
0.08333333333333333
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16,
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16,
16,
16,
16,
42,
42,
42,
22
] | 12 | 3 | 3 | [
1,
1,
1
] | [
"CE_bulk_1T_27"
] | null | data/MD/8732/MD_9834629960044159737338732.json | null | null | null | {"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"} |
PO_1090094099248424892895625 | 10900940992484248928956259203699237042257452997390360337253186728953695016904047584771616711672552514335648419455473513983455687878448988123627013659654175 | 2025-04-16T16:08:40 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -207.313495 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1277311682389225086249823 | 1277311682389225086249823060841310325217386477706958253322454100776749847358024121512206351763731161129558344709234641497324517304100738276148612849169102 | 7469804409512884644588747844601801888447947435036902948006746520594275543671164256912023341113577576678250453720582660016272967726241959669342406866437625 | [
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[
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[
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[
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[
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2.7961066220396424,
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true,
true,
true
] | Mo3S8Ti | Mo3S8Ti | A8B3C | [
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0.6666666666666666,
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16,
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16,
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] | 12 | 3 | 3 | [
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1,
1
] | [
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] | null | data/MD/8732/MD_9834629960044159737338732.json | null | null | null | {"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"} |
PO_1090418020575042464578397 | 10904180205750424645783975199133279446992375077615009878994301352272191571008976410912581231211433396553377439359822516679444428490115061811386049305835328 | 2025-04-17T18:37:27 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -213.218344 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1004892671089287692147511 | 10048926710892876921475113971512413821668685451333345842572896645337787613514925671672283033690644460442584069629176128051273495679793690666744145414013173 | 8467343645977391059759991094502454735719948393534976673595483559581621332944858311891970498224207806138843730874721465898268081222463518105609237556726860 | [
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[
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[
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] | [
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[
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[
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[
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1.4414246207834662
... | [
true,
true,
true
] | MoS10Ti4 | MoS10Ti4 | A10B4C | [
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] | [
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0.6666666666666666,
0.26666666666666666
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16,
16,
16,
22,
22,
22,
22
] | 15 | 3 | 3 | [
1,
1,
1
] | [
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PO_5336558868752116981640624 | 5336558868752116981640624417409223657478232147832321877430135468501697685046680628047523767288145160251284485698058176763746694290025621375486691303183655 | 2025-04-16T21:44:51 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -303.773154 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6099651042995708082540570 | 6099651042995708082540570990340903750046474357452587355273581581296083493712424263144965561933438115503539244295536680927511457369136506502787346705750946 | 4003939339379977616527619149457234406577722558569826789559186463389613538897963289834984665336535277169153997591704065114901209571776013352037668353614595 | [
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true,
true
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[
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true,
true,
true
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0.6666666666666666,
0.2222222222222222
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] | 18 | 3 | 3 | [
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[
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[
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[
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true,
true,
true
] | Mo3S10Ti2 | Mo3S10Ti2 | A10B3C2 | [
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] | [
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0.6666666666666666,
0.13333333333333333
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] | 15 | 3 | 3 | [
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true,
true
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22,
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22
] | 18 | 3 | 3 | [
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1,
1
] | [
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[
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[
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true,
true,
true
] | Mo3S8Ti | Mo3S8Ti | A8B3C | [
"Mo",
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"Ti"
] | [
0.25,
0.6666666666666666,
0.08333333333333333
] | [
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16,
16,
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16,
16,
42,
42,
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22
] | 12 | 3 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/8732/MD_9834629960044159737338732.json | null | null | null | {"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"} |
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[
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[
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[
1.1645966399856... | [
true,
true,
true
] | Mo2S6Ti | Mo2S6Ti | A6B2C | [
"Mo",
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"Ti"
] | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
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22,
16,
16,
16,
16,
16,
16,
42,
42
] | 9 | 3 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/8732/MD_9834629960044159737338732.json | null | null | null | {"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"} |
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[
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[
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10.81114774623866... | [
true,
true,
true
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0.6666666666666666,
0.08333333333333333
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42,
42,
42,
22
] | 12 | 3 | 3 | [
1,
1,
1
] | [
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[
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[
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[
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] | [
true,
true,
true
] | MoS2 | MoS2 | A2B | [
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0.3333333333333333,
0.6666666666666666
] | [
42,
16,
16
] | 3 | 2 | 3 | [
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1
] | [
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[
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[
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true,
true,
true
] | MoS12Ti5 | MoS12Ti5 | A12B5C | [
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[
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true,
true
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[
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[
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true,
true,
true
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0.16666666666666666,
0.6666666666666666,
0.16666666666666666
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42,
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16
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[
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[
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15.51072088... | [
true,
true,
true
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[
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true,
true
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[
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1.951411406831458,
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true,
true,
true
] | MoS10Ti4 | MoS10Ti4 | A10B4C | [
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0.06666666666666667,
0.6666666666666666,
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22,
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] | 15 | 3 | 3 | [
1,
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1
] | [
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[
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[
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0.9307239608675427,
21.520763707746... | [
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true,
true
] | Mo4S12Ti2 | Mo2S6Ti | A6B2C | [
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] | 18 | 3 | 3 | [
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[
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[
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3.0504387466827376,
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true,
true,
true
] | Mo5S14Ti2 | Mo5S14Ti2 | A14B5C2 | [
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0.6666666666666666,
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[
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[
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[
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[
3.311606856476931,
1.9118292587264132,
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true,
true,
true
] | MoS12Ti5 | MoS12Ti5 | A12B5C | [
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0.05555555555555555,
0.6666666666666666,
0.2777777777777778
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22,
22,
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42,
16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18 | 3 | 3 | [
1,
1,
1
] | [
"CE_bulk_2H_95"
] | null | data/MD/8732/MD_9834629960044159737338732.json | null | null | null | {"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"} |
PO_5718177707161113695731662 | 5718177707161113695731662014233914231370782084324211307060788297660326961345128276878277527896147584075797286417984706667554733921752399625710855181794436 | 2025-04-16T16:07:30 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -190.833114 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1301701592420094427664554 | 13017015924200944276645542702358417727197028053366618483500263150543318894249232103919943751943384303205273426600991595823853722045208692313210391638831655 | 4798957381987706877261524661000905063850816556391504306569395482473834638602873522472086228118573393985784082050728620725215432819856085785699255452955153 | [
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[
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[
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[
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[
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],
[
1.7335381902423068,
1.000857848997358,
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true,
true,
true
] | Mo2S8Ti2 | MoS4Ti | A4BC | [
"Mo",
"S",
"Ti"
] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
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42,
42,
16,
16,
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16,
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16,
22,
22
] | 12 | 3 | 3 | [
1,
1,
1
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PO_5750730097701394589544672 | 5750730097701394589544672426437400355401142318352786061539084848134712926221837936256337501460591416883821732027153700828937431886485990450270809967656511 | 2025-04-16T18:12:42 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -263.438395 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1213027991141708632022410 | 12130279911417086320224106377861342358972348302831815872222717664432965535012147575097540488140669147566355478617141074845005922587070574180124117327271565 | 10139541316327534778902169033902315725801255342385940451559769919784537649943783048647199298528214958356823425349130619800479341020180092973991926068192352 | [
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[
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5.964354352696203
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[
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] | [
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[
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[
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],
[
4.957404003420468,
-4.767895722464876,
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true,
true,
true
] | Mo4S10Ti | Mo4S10Ti | A10B4C | [
"Mo",
"S",
"Ti"
] | [
0.26666666666666666,
0.6666666666666666,
0.06666666666666667
] | [
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16,
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16,
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16,
16,
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16,
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22,
42,
42,
42,
42
] | 15 | 3 | 3 | [
1,
1,
1
] | [
"CE_bulk_1T_79"
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PO_5726016293488539003742248 | 572601629348853900374224854241413236021900298693075238174041049786977496527946764964879587298808472676555245577671538210164861922285861706525690560794886 | 2025-04-16T16:54:22 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -412.239956 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4635469684302329845547366 | 4635469684302329845547366620646697890781439805684703669706570784766774913301953731621283034218361851507570082502951516969912603937010954171172562032209709 | 2923921679884264922054108061525263857442095435799497703054472164478564540222549074683474462174935999848264892259685913152767375028183415662709501226311363 | [
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[
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[
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] | [
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[
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[
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[
1.3957337643107073,
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2.510093833025351
... | [
true,
true,
true
] | Mo6S16Ti2 | Mo3S8Ti | A8B3C | [
"Mo",
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] | [
0.25,
0.6666666666666666,
0.08333333333333333
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16,
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22,
22
] | 24 | 3 | 3 | [
1,
1,
1
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PO_1123600597593786406521329 | 11236005975937864065213298819994068298959763285025994836614829837303137611484644065963187475409972762111633282941198316155184868174512292279115015079118427 | 2025-04-16T18:06:57 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -190.121793 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1267635585253446766694545 | 1267635585253446766694545243231063683255978297186560251615835714808797341256724070093483636155839509346819011230087939338325577738579150709908891627601182 | 2767061308004522725773633121648654858834051607675171825918467762667350542402565877495774456494642256544804152223644684877117373399707532072862360804825121 | [
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[
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[
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] | [
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[
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[
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[
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1.8829033178891341,
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true,
true,
true
] | Mo2S8Ti2 | MoS4Ti | A4BC | [
"Mo",
"S",
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] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
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16,
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16,
16,
16,
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42,
42,
22,
22
] | 12 | 3 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/8732/MD_9834629960044159737338732.json | null | null | null | {"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"} |
PO_5772259859060251921892681 | 5772259859060251921892681726579282657926407013146924031517188565726594928453998583885858967258088028795835683467093932514754703400410556777891395504995663 | 2025-04-16T22:04:30 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -340.763663 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6522098062864972553538342 | 6522098062864972553538342378311529223251222630441300245074765260265763761196184181102893427117478507634882943754688874815550992055328823299590372964929476 | 1793483584313145868230057583025725826990657942958717935858019427312387830543619722464101405221590994594794956579007805476011815524331970858954655234046041 | [
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[
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[
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] | [
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[
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[
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[
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3.0660553375493715... | [
true,
true,
true
] | Mo4S14Ti3 | Mo4S14Ti3 | A14B4C3 | [
"Mo",
"S",
"Ti"
] | [
0.19047619047619047,
0.6666666666666666,
0.14285714285714285
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16,
16,
16,
16,
16,
16,
16,
22,
22,
22
] | 21 | 3 | 3 | [
1,
1,
1
] | [
"CE_ML_1H_59"
] | null | data/MD/8732/MD_9834629960044159737338732.json | null | null | null | {"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"} |
PO_5820430563693877563750862 | 5820430563693877563750862200511321697284761150356240453817540466570408750098562749889706468481018270686725180241025919991976160651414863192320108453639869 | 2025-04-16T16:33:27 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -268.032992 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3495145933911080010432781 | 3495145933911080010432781501506168713310431496151824059210610357455406464493843863651107590499416612381475885932480577729566092843711073347508083372424138 | 809583622461704879174042375739966850872630365004749184177973402079899207201636082047742276743269916812789087492986529438531961878390969456904698259329833 | [
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[
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[
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] | [
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[
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[
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[
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... | [
true,
true,
true
] | Mo2S12Ti4 | MoS6Ti2 | A6B2C | [
"Mo",
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] | [
0.1111111111111111,
0.6666666666666666,
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16,
16,
16,
16,
22,
22,
22,
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] | 18 | 3 | 3 | [
1,
1,
1
] | [
"CE_ML_1T_45"
] | null | data/MD/8732/MD_9834629960044159737338732.json | null | null | null | {"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"} |
PO_5831294442879532705505239 | 5831294442879532705505239464162155764717238707930154817659355783990955810959610127181065824171118989434245536242898813974418900423106041426935949678744515 | 2025-04-16T17:35:02 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -290.713211 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5389326399250255030419708 | 5389326399250255030419708280629917432110775927087846341570083807276664010135983554425251290450042664052156524428522308042070059280688881619568753720345735 | 1168285054449925254267952549895559753928708245494670561089701389923354337421003179079873396791140338865555410120193534563438929518549261597903318490337872 | [
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[
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[
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] | [
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[
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[
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[
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... | [
true,
true,
true
] | MoS14Ti6 | MoS14Ti6 | A14B6C | [
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] | [
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0.6666666666666666,
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16,
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22,
22,
22,
22,
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] | 21 | 3 | 3 | [
1,
1,
1
] | [
"CE_ML_1T_51"
] | null | data/MD/8732/MD_9834629960044159737338732.json | null | null | null | {"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"} |
PO_1146314716409882153888946 | 11463147164098821538889461013884408095881901419053909549542456305845299059408879309943922600773768361076828327619689174197942131199466688419484388956461326 | 2025-04-16T19:49:49 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -284.257199 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1020935878627604846479167 | 10209358786276048464791673564248832802127382660738365952117829734401137894105074291243930448016347984752317523088295060203150188298564356788966442647559473 | 8133570342924511334968639641984191427672025928297028293938589964348230084814658248305700573462166933762821848088279638885124001780295046445343834039875174 | [
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[
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[
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] | [
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[
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[
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[
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... | [
true,
true,
true
] | Mo3S12Ti3 | MoS4Ti | A4BC | [
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] | [
0.16666666666666666,
0.6666666666666666,
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16,
16,
16,
22,
22,
22
] | 18 | 3 | 3 | [
1,
1,
1
] | [
"CE_ML_1H_49"
] | null | data/MD/8732/MD_9834629960044159737338732.json | null | null | null | {"input": {"ediff": 0.0005, "encut": {"value": 800, "units": "eV"}, "kpoints": "11x11x11"}, "hash": "9834629960044159737338732966122677029538107688266726230029033842901648192255008253124185040120521715744217930832645567007975470475811202857775974117955068", "id": "MD_9834629960044159737338732"} |
PO_6027585949582956913246749 | 602758594958295691324674927326742216799175042146019474428046913641909822387700923921189675937493379920454220530318454338142911602259370342288343464799434 | 2025-04-16T18:24:30 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -375.445781 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4583186453229177491347651 | 4583186453229177491347651075096101203930659487432352777571393098057765865609590274690685865060653929460378839323545068487773995117772048254118360731174730 | 6417456051268138543395674247489234332247371727101600910156514900505334518110866835036084141687189351329941737931454536379595404068357742767331725077989904 | [
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true,
true,
true
] | Mo6S14Ti | Mo6S14Ti | A14B6C | [
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PO_6027824479239190755268164 | 6027824479239190755268164243982245354289142876504547670616690472075384631264431522858977530009436942378171137716474847884136339166819814667813236424190546 | 2025-04-16T16:45:20 | DS_jn819esw58ah_0 | 1 | VASP 5.4.3 | DFT-SCAN+rVV10 | -288.247981 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3433200830043792096818005 | 3433200830043792096818005380679891444199107863269451878767811720580395276506898963683059926256728728285086715978128358491637435551656431459932925002319392 | 8594423364845501340512256216029810786981571940381221522072284702359624710731109221738745117267715750188381810726570007602390849620365436178627771220325588 | [
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[
4.7501745,
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4.684127845823972
],
[
4... | [
true,
true,
true
] | MoS14Ti6 | MoS14Ti6 | A14B6C | [
"Mo",
"S",
"Ti"
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0.047619047619047616,
0.6666666666666666,
0.2857142857142857
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16,
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16,
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22,
22
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1,
1,
1
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"CE_ML_1H_53"
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End of preview. Expand in Data Studio
Cite this dataset
Silva, A., Polcar, T., and Kramer, D. TiMoS alloys CMS2021. ColabFit, 2023. https://doi.org/10.60732/864a2df0
Cite this dataset
Silva, A., Polcar, T., and Kramer, D. TiMoS alloys CMS2021. ColabFit, 2023. https://doi.org/10.60732/864a2df0This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_jn819esw58ah_0
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Dataset Name
TiMoS alloys CMS2021
Description
Training set (DFT output) for CE models and MC simulation output for the manuscript 'Phase behaviour of (Ti:Mo)S2binary alloys arising from electron-lattice coupling'. The DFT calculations are performed using VASP 5.4.3, compiled with intel MPI and Intel MKL support.
Dataset authors
Andrea Silva, Tomas Polcar, Denis Kramer
Publication
https://doi.org/10.1016/j.commatsci.2020.110044
Original data link
https://eprints.soton.ac.uk/443461/
License
CC-BY-4.0
Number of unique molecular configurations
259
Number of atoms
3996
Elements included
Mo, S, Ti
Properties included
energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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