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PO_4916171939484105852245954 | 4916171939484105852245954812596661595668089592231426007513192660751700969085580834847659544923977678838472986314983155694097966505087241360616648758637001 | 2025-04-16T16:41:55 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -1,140.088989 | [
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PO_1005645471798362109998991 | 10056454717983621099989915876898918435162986656394322225013657623039602419201353552850429953581653185589411503381457182958613231343037378431097288953016778 | 2025-04-16T21:29:37 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -566.565735 | [
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PO_1003493173531994513858292 | 10034931735319945138582927493967575288302405899144158448194959125198403954817828781487936269332949042288139913829091814187825559322423768283204552983796528 | 2025-04-16T20:58:52 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -552.334229 | [
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PO_4967270623290490106678769 | 4967270623290490106678769181923131910780696614831360269118384578300807100607491131415412926647434646652418495297543136076405864398774144731401444267388058 | 2025-04-16T16:50:04 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -566.739319 | [
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PO_4961852174625921251838822 | 496185217462592125183882253426053299725736186131437656848277520155634792833639135668141368606488207349585975790739049448600855342271954161319112151980150 | 2025-04-16T18:39:28 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -285.49054 | [
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PO_4971139807776345837354706 | 4971139807776345837354706638090261553615809563675879997406454394064666169711100986806821551723845752906063538730402438942173705533733377938236033243971534 | 2025-04-16T21:43:25 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -1,143.167603 | [
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PO_4980918973027256269674111 | 4980918973027256269674111437974518681815902846103643482129302687422145605673035643966505532887327033114009202579174509861882240464282867417877410287720335 | 2025-04-16T21:51:00 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -559.642517 | [
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PO_4979719352141605430039458 | 4979719352141605430039458617109848434598002455510144643025948952680017140887369041153771633235946277480263292502378708610485131832693868971024563972771787 | 2025-04-16T16:08:56 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -1,140.06665 | [
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PO_4976505214238582877387272 | 4976505214238582877387272941095771332961235155498089556498570383249097814520670240554830663718271037515445233502142220643705383198057878623099311534208676 | 2025-04-16T21:51:46 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -1,055.860474 | [
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PO_4976894197893571247438884 | 497689419789357124743888498537491056262057293337526901335305827456651093044833416603181092715657492997158292180614379579340749407239297435625588837912451 | 2025-04-16T21:22:14 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -284.378876 | [
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PO_4983412238457971291050449 | 4983412238457971291050449240309234460855084830041469700398383578429037653814177452901855541707195548674345983358327561855079116608684417382778762421857560 | 2025-04-16T20:31:48 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -284.59079 | [
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PO_4974956663177341881326853 | 4974956663177341881326853621408082865664677680099153212844880580666843828510085292063001594827218406239729252978545265188647186818136156425898523407891719 | 2025-04-16T16:05:15 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -284.559479 | [
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0.4402279853820801,
2.317574977874756,
0.07026799768209457
],
[
-1.1354730129241943,
1.3706129789352417,
-0.19913700222969... | [
[
168.53273010253906,
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],
[
-7.8366594314575195,
152.66580200195312,
3.6224563121795654
],
[
-6.487710475921631,
3.6224563121795654,
159.755859375
]
] | true | null | null | null | null | null | 3.47359 | 1.876856 | null | CO_3378732208223279245198664 | 3378732208223279245198664360726027299073055480200672973778311260707999000381021595435122912668202946347401745367096396240384038718879866177932722702795890 | 4230129225323451670493967653143844398357814997929352269281753340987245252682989094960858531147833775856668235323741141420979531517862999427496573959067705 | [
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[
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0
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[
0.04685201123356819,
0.09321882575750351,
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] | [
[
10.183449745178223,
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[
10.060310363769531,
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[
0.5002700090408325,
5.839660167694092,
1.5820399522781372
],
[
0.674530029296875,
5.8017802238464355,
4.368680000305176
],
[... | [
true,
true,
true
] | Sn32 | Sn | A | [
"Sn"
] | [
1
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Sn32_set.000_1278"
] | null | data/MD/0701/MD_1008852501574301458540701.json | null | null | null | {"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"} |
PO_4997575297515991847113685 | 4997575297515991847113685999949399553416370468387573350026608977381492085243304064351555718406745695681930018173959368218243846181813409223414098324746808 | 2025-04-16T16:26:57 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -1,124.014648 | [
[
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[
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[
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1.5766910314559937,
1.1042360067367554
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[
0.1398410052061081,
0.2913169860839844,
-0.71340101957321... | [
[
126.80699920654297,
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0.41994163393974304
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[
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122.5931625366211,
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],
[
0.41994163393974304,
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127.83847045898438
]
] | true | null | null | null | null | null | 4.882598 | 1.951362 | null | CO_1265487755479524002626217 | 1265487755479524002626217460479690476260246743485938042442218767151989136530642489335063714699477104945608367362095940270007230913007239249604456196658875 | 855809328751102888557914396016330211566429764559694167706504690804649084988209773180653462624290767343681599449593856296594584742726073831900818382546725 | [
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0
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[
0.11728139221668243,
0.11862783879041672,
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] | [
[
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[
10.699119567871094,
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[
2.1037299633026123,
5.5396599769592285,
0.9208599925041199
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... | [
true,
true,
true
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"Sn"
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1
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50,
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50,
50,
50,
50,
50,
50,
50,
50,
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Sn32_set.000_867"
] | null | data/MD/0701/MD_1008852501574301458540701.json | null | null | null | {"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"} |
PO_4985029976047474342594697 | 498502997604747434259469704119199866895684319059149066546447885476095874252847401703031435115860986871619152274482003017504109801106403020088901610784810 | 2025-04-16T18:47:53 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -286.981598 | [
[
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[
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[
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[
0.13805800676345825,
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0.... | [
[
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[
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[
0.2052001804113388,
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] | true | null | null | null | null | null | 0.212018 | 0.130392 | null | CO_1134881049685664132942295 | 11348810496856641329422953655939011718968296704896840488299692280922175937302495182567340279474503947337467396982695998521771170230560869685443410854818334 | 9892106473595782303632458902760965005258878097629119568923970445944939580344456764649547502728035457472722793786252553387659054705914045563520276988910256 | [
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[
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0
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[
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[
5.070839881896973,
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[
0.0011899999808520079,
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],
[
6.763659954071045,
3.3886001110076904,
6.418190002441406
],
... | [
true,
true,
true
] | Sn8 | Sn | A | [
"Sn"
] | [
1
] | [
50,
50,
50,
50,
50,
50,
50,
50
] | 8 | 1 | 0 | [
0,
0,
0
] | [
"Sn8_set.000_59"
] | null | data/MD/0701/MD_1008852501574301458540701.json | null | null | null | {"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"} |
PO_4982433333740159842029797 | 4982433333740159842029797739779657680378426507715886527700803718500906245231550103303890161998953908962606678281476154942686434734056511697310030093326258 | 2025-04-16T21:30:02 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -570.199768 | [
[
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2.0140929222106934,
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[
0.4267539978027344,
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[
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0.008736999705433846
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[
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-0.25029599... | [
[
17.309206008911133,
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[
0.00790890958160162,
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],
[
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11.233072280883789
]
] | true | null | null | null | null | null | 2.05356 | 0.884106 | null | CO_2540373225547305057171285 | 2540373225547305057171285146497130982435128747964307504613929153172841854282370890059642403691288052869255439454393210741729665680636452836816253484762298 | 5060328957559925888213657148585520059232899726292776289959716222478175754094254727601701000897442114921216407136764661507036890117265498734754182572007599 | [
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7.8676981925964355,
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0.20277532935142517,
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0
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[
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] | [
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[
7.94605016708374,
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[
0.06306000053882599,
4.206739902496338,
3.857640027999878
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[
... | [
true,
true,
true
] | Sn16 | Sn | A | [
"Sn"
] | [
1
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Sn16_set.000_1103"
] | null | data/MD/0701/MD_1008852501574301458540701.json | null | null | null | {"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"} |
PO_4990286989073387801969959 | 4990286989073387801969959340252116722196196264114675731432167761687013211035995127696662503251419799578047918792334005780849524384586448858793216685309588 | 2025-04-16T16:28:49 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -536.432068 | [
[
0.025242000818252563,
0.060187000781297684,
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[
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[
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0.12719500064849854
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[
-0.14815199375152588,
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... | [
[
156.15892028808594,
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[
10.315933227539062,
149.39549255371094,
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[
-1.0067527294158936,
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183.41482543945312
]
] | true | null | null | null | null | null | 0.256586 | 0.1525 | null | CO_5063139457922979647650569 | 5063139457922979647650569968981443830227477079621924722662280310057015487909851513051250888021209114536259103359409148680105157717047346209269156245405914 | 4010188338812108626712600500453352859110135156601907791143912365412933454670152857448695500614140906940303524797858834418827409630901450849649069222093815 | [
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0
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[
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0
],
[
0.003429277101531625,
0.15860848128795624,
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] | [
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[
0.0035099999513477087,
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[
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3.5066800117492676,
2.78061008... | [
true,
true,
true
] | Sn16 | Sn | A | [
"Sn"
] | [
1
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Sn16_set.000_562"
] | null | data/MD/0701/MD_1008852501574301458540701.json | null | null | null | {"input": {"ediff": 1e-05, "encut": {"value": 650, "units": "eV"}, "ismear": 0, "kspacing": {"value": 0.1, "units": "Ang^-1"}, "sigma": 0.2}, "hash": "10088525015743014585407019406033940079052533337128307162966005992139291822770358425221055379445719266765004523387136557958298131261804090475918943833078990", "id": "MD_1008852501574301458540701"} |
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