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19
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1
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[
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[
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[
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true
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56
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1
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[
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[
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true
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23,
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29,
17
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[
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[
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5.... | [
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true,
true
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0.6666666666666666
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | 3 | [
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1,
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15
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[
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[
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[
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-1.081... | [] | null | null | null | null | null | null | 6.589376 | 2.709076 | null | CO_1113348099011601434095168 | 11133480990116014340951688445658826730407578217805155677212542949361893697651510906446679974155289419502684354405752374244890975887940245957002605638836730 | 11329258324006531810193443889344935621323408134847845661242195531395506005207584468206955403069310451447176540874829494692720819608481901634934332292940812 | [
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[
0,
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0
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[
0,
0,
8.8
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] | [
[
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2.85772538,
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[
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6.99563374,
6.92316706
],
[
2.73932683,
6.81682822,
4.69130578
],
[
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3.96322045,
5.04751377
],
[
0.97526185,
0.72992867,
6.88558446
],
[
4.84738223,
1.62497702,
... | [
true,
true,
true
] | Ag2Au2Ba2Cl4Cr2F4In2Mn2Mo2N4P2Pd2Rh2 | AgAuBaCl2CrF2InMnMoN2PPdRh | A2B2C2DEFGHIJKLM | [
"Ag",
"Au",
"Ba",
"Cl",
"Cr",
"F",
"In",
"Mn",
"Mo",
"N",
"P",
"Pd",
"Rh"
] | [
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
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0.0625
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46,
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42,
7,
7,
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9,
9,
9,
9,
25,
25,
45,
45,
47,
47,
56,
56,
49,
49,
24,
24,
79,
79
] | 32 | 13 | 3 | [
1,
1,
1
] | [
"hme21_test_2029"
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PO_4281581107577814308883186 | 4281581107577814308883186748508795839705233103330343254042951497676228143922671130679613693303181156194659639139371612643695391840003215985844367312482711 | 2025-04-16T21:52:07 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -129.482442 | [
[
0.19242429,
-0.25187284,
-0.87597278
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[
0.1894008,
1.67901242,
-1.08020077
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[
5.34334788,
3.92842436,
6.94251379
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[
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4.03589324,
-0.34294284
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[
1.55960362,
-5.61839446,
1.61776037
],
[
2.2645494,
-1.4182824... | [] | null | null | null | null | null | null | 11.087471 | 3.746683 | null | CO_7523575150141317646360806 | 7523575150141317646360806323602588777012290817955712138836532440357632456236438178787924775939910319372833737445595657079903886875565376958102041367054067 | 574155726607946509931860354967586308033243555004633155977415408674515333553223016133452594317221682376308336254099290884961320531678245190638408105426111 | [
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[
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[
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] | [
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[
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2.73549049,
6.22292605
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[
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[
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3.9274069
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[
6.92317811,
0.49067953,
8.1251788
],
[
0.24218569,
4.2332971,
1.... | [
true,
true,
true
] | AlAu2Cl3CoCr2Fe2In2MgN2Na2OP2RhRu3SScSi2SnZn2 | AlAu2Cl3CoCr2Fe2In2MgN2Na2OP2RhRu3SScSi2SnZn2 | A3B3C2D2E2F2G2H2I2J2K2LMNOPQRS | [
"Al",
"Au",
"Cl",
"Co",
"Cr",
"Fe",
"In",
"Mg",
"N",
"Na",
"O",
"P",
"Rh",
"Ru",
"S",
"Sc",
"Si",
"Sn",
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] | [
0.03125,
0.0625,
0.09375,
0.03125,
0.0625,
0.0625,
0.0625,
0.03125,
0.0625,
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0.03125,
0.0625,
0.03125,
0.09375,
0.03125,
0.03125,
0.0625,
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14,
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79,
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49,
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7,
13,
15,
15,
26,
26,
21,
27,
11,
11,
17,
17,
17,
16,
45,
24,
24,
8,
50,
12
] | 32 | 19 | 3 | [
1,
1,
1
] | [
"hme21_test_1732"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4270833385960752539976289 | 4270833385960752539976289237214983909163496032996129638229677696744027059821857494060613089661566292767941163677925553416227405588138705835734382431895935 | 2025-04-16T21:37:17 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -216.828504 | [
[
0.56129615,
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-1.17233168
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[
2.45916925,
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1.14633721
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[
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0.59472763
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[
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1.21982123,
2.52830594
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[
-1.01912071,
-0.92557124,
-0.32248284
],
[
0.09771076,
-1.34141... | [] | null | null | null | null | null | null | 9.290389 | 2.404552 | null | CO_1015733461504437454748843 | 10157334615044374547488439629705657130015707700457250293772669864592453759550724861757853546897802467289045721365111325147357447905902509951018749951258388 | 7768068150035739728018727781540863384119056221283291645198632647925777104195571943970522170046990914659169261103690037146216410121917404673266121247916417 | [
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[
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[
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[
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6.35677275
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[
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8.4977882
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[
7.79705212,
5.45138801,
0.85691707
],
[
6.86628756,
4.5116522,
3.... | [
true,
true,
true
] | Cr16Ru16 | CrRu | AB | [
"Cr",
"Ru"
] | [
0.5,
0.5
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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24,
24,
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24,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_test_2474"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4288598879918770255872787 | 4288598879918770255872787035137709913993642347433296511791949733902721048669779840984157714495100386952112274771945584236467504505891352695138741917878609 | 2025-04-16T17:42:15 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -134.074537 | [
[
-1.56915914,
-1.89353686,
-1.47476937
],
[
-0.20229851,
-0.13196246,
-0.71396198
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[
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0.2714539,
1.01927551
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[
7.24635798,
3.5990816,
-1.07482162
],
[
0.88247448,
-0.06364649,
-0.54030402
],
[
1.92182494,
-2.036... | [] | null | null | null | null | null | null | 8.725194 | 3.221244 | null | CO_8649851733250629339094328 | 8649851733250629339094328847740450510294930876169224665145009459889818311360035112089020949015881129643987282586836404917230591636279340896486506103996371 | 11474948238674633585729795449075910937802552189484819482244141896921695278566906866348128278602808031639406194069892599732415748242162846069262203159732031 | [
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[
0,
8.8,
0
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[
0,
0,
8.8
]
] | [
[
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2.174656
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[
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6.0646997,
5.31055087
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[
1.95234318,
0.56712128,
3.68745546
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[
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2.74966982,
5.06846982
],
[
2.14702602,
2.30718831,
0.72521363
],
[
3.58298028,
0.6695898,
2.0... | [
true,
true,
true
] | AuBa3CaCl2CrCuFeK2MgNiO3PPb2Pd2PtRu2SSc3Si2Sn | AuBa3CaCl2CrCuFeK2MgNiO3PPb2Pd2PtRu2SSc3Si2Sn | A3B3C3D2E2F2G2H2I2JKLMNOPQRST | [
"Au",
"Ba",
"Ca",
"Cl",
"Cr",
"Cu",
"Fe",
"K",
"Mg",
"Ni",
"O",
"P",
"Pb",
"Pd",
"Pt",
"Ru",
"S",
"Sc",
"Si",
"Sn"
] | [
0.03125,
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0.03125,
0.0625,
0.03125,
0.03125,
0.03125,
0.0625,
0.03125,
0.03125,
0.09375,
0.03125,
0.0625,
0.0625,
0.03125,
0.0625,
0.03125,
0.09375,
0.0625,
0.03125
] | [
14,
14,
8,
8,
8,
56,
56,
56,
21,
21,
21,
50,
26,
17,
17,
44,
44,
46,
46,
19,
19,
16,
79,
78,
12,
29,
15,
82,
82,
28,
24,
20
] | 32 | 20 | 3 | [
1,
1,
1
] | [
"hme21_test_1461"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4307636151877554235779173 | 4307636151877554235779173053598441627893497128925208548269132105573356942820384440156215508552665672917009595456884705938423838477443683206857738041332767 | 2025-04-16T17:26:14 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -128.525675 | [
[
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1.48391141
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[
2.5389712,
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[
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[
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0.12045103
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[
-0.60029984,
0.0254345,
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],
[
-3.54692136,
1.8168162... | [] | null | null | null | null | null | null | 7.654004 | 2.588429 | null | CO_1524610584483114066638539 | 1524610584483114066638539644502299096373069630399094503266057172406832531679102003637568196053386603046944983007084643824140618108432331143485447776789658 | 8875486475692315847272989848748092503293945027253269990849873502701077038744870533594753359471605697862643184608115264667088639718063932535947034048438606 | [
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[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
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2.36229171
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[
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1.56604888
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[
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[
2.17494438,
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3.19953163
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[
5.1554316,
0.01730318,
4.1065574
],
[
3.76747721,
3.45105094,
... | [
true,
true,
true
] | Au8Co8Fe8Pt8 | AuCoFePt | ABCD | [
"Au",
"Co",
"Fe",
"Pt"
] | [
0.25,
0.25,
0.25,
0.25
] | [
27,
27,
27,
27,
27,
27,
27,
27,
26,
26,
26,
26,
26,
26,
26,
26,
79,
79,
79,
79,
79,
79,
79,
79,
78,
78,
78,
78,
78,
78,
78,
78
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_test_2247"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4299972428956997158550201 | 4299972428956997158550201915536047843845050195074489267564144565605170799006642858525610574868234890550970910334672385129527646352577739475878749699787911 | 2025-04-17T18:06:06 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -212.160539 | [
[
1.80263202,
-1.06505577,
-9.84622381
],
[
9.22558347,
-4.14050114,
-6.50546253
],
[
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[
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5.75837632,
4.52496043
],
[
1.38878837,
3.0512075,
0.94276264
],
[
-1.44345191,
1.3126... | [] | null | null | null | null | null | null | 13.738243 | 6.099377 | null | CO_5302300182769294852478677 | 5302300182769294852478677681924206727039991104871586232445992614031094592403095093987893989297298203481613477351020917921397636410835641877882364197390781 | 8626604399567935324409899937185576737168702980833157536337255847332638864362249081460744714299503539695755870157866701907354281848959342694959943265014744 | [
[
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0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
3.34251166,
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0.48248218
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[
4.79204686,
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0.90482894
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[
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[
5.84245112,
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0.28397204
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[
7.46067379,
5.04698374,
7.11335882
],
[
0.94329849,
8.32463113,
... | [
true,
true,
true
] | N28Ru4 | N7Ru | A7B | [
"N",
"Ru"
] | [
0.875,
0.125
] | [
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
44,
44,
44,
44
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_test_207"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4309358052786438038648787 | 4309358052786438038648787623307675754529964921582022436798086253281443092956634350754410004994906141470046227490454378518861110480255603141416347340980009 | 2025-04-16T18:54:19 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -118.987675 | [
[
-0.26260615,
-0.67844312,
0.70407183
],
[
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0.56788461,
-1.21891954
],
[
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0.57517258
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[
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0.8504308,
0.23497526
],
[
0.05020261,
-0.53041631,
-0.59626529
],
[
0.6020095,
-0.1513... | [] | null | null | null | null | null | null | 4.783747 | 1.702463 | null | CO_1288118355756365634651123 | 128811835575636563465112398213726179143307903901122019791143932804600521067325923140575298108251779949717401763230883678218399613168592517300676471012024 | 9508643174096968266936192786911241932704998240233517236675062832980631217620494724778886510031855103108097048056798777385817384952512303624823027526336807 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
6.50251694,
2.03803732,
6.68453799
],
[
7.63526702,
5.07373997,
7.92691205
],
[
5.0226191,
8.458703,
6.46345242
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[
3.11794868,
7.84557954,
0.74756502
],
[
2.67694363,
1.84160011,
4.52680342
],
[
6.98377328,
6.68051296,
5... | [
true,
true,
true
] | H6Al2Fe2In2Mo2Ni4Pd2Rh2Sc4Sn6 | AlFeH3InMoNi2PdRhSc2Sn3 | A3B3C2D2EFGHIJ | [
"Al",
"Fe",
"H",
"In",
"Mo",
"Ni",
"Pd",
"Rh",
"Sc",
"Sn"
] | [
0.0625,
0.0625,
0.1875,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.125,
0.1875
] | [
50,
50,
50,
50,
50,
50,
26,
26,
45,
45,
42,
42,
1,
1,
1,
1,
1,
1,
13,
13,
46,
46,
28,
28,
28,
28,
49,
49,
21,
21,
21,
21
] | 32 | 10 | 3 | [
1,
1,
1
] | [
"hme21_test_1976"
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PO_4300537709545068035121767 | 4300537709545068035121767349569675828907799600960971362054636299687431893285071836391959533155649954724236203067353444307415226929958724666782259046265231 | 2025-04-16T21:21:36 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -120.37397 | [
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PO_4295793608075097475703567 | 4295793608075097475703567381528994749036788188026218403204392788999323899083797422684174603515493863574106456551399910188486814327676267707199458312442335 | 2025-04-16T20:48:50 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -116.051119 | [
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[
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true
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PO_4333664395239715790366989 | 4333664395239715790366989948905560647362898185685006216230073726657640885854940605230379843006649888471247274333652533739782381113588452762171019626954591 | 2025-04-17T18:48:22 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -167.450712 | [
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[
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[
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true,
true
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79,
45,
77
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1,
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PO_4335275160912821092602499 | 4335275160912821092602499351529959455001364383571428833957489220777422390831333071183348528764907962858339351037117189974592693346207981515336297155966182 | 2025-04-16T16:06:55 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -183.638564 | [
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[
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[
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3.0... | [
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true,
true
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1,
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PO_4319125065163226322380194 | 4319125065163226322380194059956602167787617644470166362718271090870231639770228001993919648139160163274504938417483591861449103324620559963635007930553809 | 2025-04-16T21:14:40 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -157.870169 | [
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[
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[
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true,
true
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46,
29,
11,
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24,
78,
15
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1,
1
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PO_4324948321341982653337163 | 4324948321341982653337163214836628502820910255404048909824301820295359972158213109971109274903418606009581950229220333738449574459783471151235636824910575 | 2025-04-16T20:03:29 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -131.061427 | [
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[
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[
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true,
true
] | C2Ca2Cl4Ir2K2Li2Na2Pd2Pt2Ru2Sc2Si4Sn2Zn2 | CCaCl2IrKLiNaPdPtRuScSi2SnZn | A2B2CDEFGHIJKLMN | [
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77,
77,
30,
30,
20,
20,
3,
3
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1,
1,
1
] | [
"hme21_test_536"
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PO_4322247859584480799970321 | 4322247859584480799970321793153513445353639255950250472510217698551905705835038499376210624130716483834328469527027648967211885459053522826460592505912982 | 2025-04-16T18:41:35 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -132.285818 | [
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[
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82,
82
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[
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[
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true,
true
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82,
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56,
20,
12
] | 16 | 13 | 3 | [
1,
1,
1
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[
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-4.82... | [] | null | null | null | null | null | null | 8.983589 | 3.489313 | null | CO_2201718395288730335053376 | 2201718395288730335053376600269592830328402432112465073160994761333748473608223801152737779740414433642362466240518279921184269197648076854276905797684034 | 12674006687959626981659820832908094589271873781395249731083957300061719949422651907571337936868043620998834438829104162103733425733388613623668560884491931 | [
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[
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true
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"Cr",
"F",
"K",
"Mo",
"P",
"Pb",
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44,
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42,
42,
24,
24,
47,
47,
79,
79,
19,
19
] | 32 | 14 | 3 | [
1,
1,
1
] | [
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PO_4408394562255260838277932 | 4408394562255260838277932119163638957881926779764584149836433921699284260513999344120876431591915809139566454703440386249360119861344895603259700503170236 | 2025-04-16T17:29:32 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -17.063408 | [
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[
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0.159056... | [] | null | null | null | null | null | null | 4.509185 | 2.12804 | null | CO_1074276763782894067547896 | 10742767637828940675478961455646619414991567966580694484386075556468673801086322213148499890884184841195592121541107932371685712278055010872475339970900624 | 8087903698661601550434602349171438605508264888884466355488147252383099660056753152625446380407567890313437224801478454367140290976506446341249744067403871 | [
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[
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3... | [
true,
true,
true
] | HBaKSiTiVZn2 | BaHKSiTiVZn2 | A2BCDEFG | [
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"H",
"K",
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"V",
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] | [
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0.25
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56,
14,
30,
30,
19,
22,
1
] | 8 | 7 | 3 | [
1,
1,
1
] | [
"hme21_test_646"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4411345743535609542127803 | 4411345743535609542127803738818539313560446682542877514285357470713858172209364250348622304969140902780940534215381061296915047543814635875119823980557624 | 2025-04-16T17:32:46 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -5.768337 | [
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[
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[
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0.3705... | [] | null | null | null | null | null | null | 4.402504 | 1.993739 | null | CO_7780031104297194122900182 | 7780031104297194122900182596075054137398088470974799085178328946562673265295181431178174343271522928412358432190980442262088768104640016796808621537515592 | 11775642244493246692783390146314060603907363132609079906312215577846486299320627782538820932354265192554744895591352490367071758843036936981376097528125846 | [
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[
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true,
true,
true
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19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_test_2250"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4413071622250503951264143 | 4413071622250503951264143724047383612883901604681850220512320351466415688851696698886340927416981921616705912200101089717897497364498873264647829098913262 | 2025-04-16T17:26:48 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -117.206635 | [
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[
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[
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0.5850609... | [] | null | null | null | null | null | null | 6.424935 | 2.383422 | null | CO_1011037318164334075665148 | 10110373181643340756651489352385503841648171021718748267250165140576624412163978116029559117939061830888059972769806775253294721710452300780843290736874587 | 11796697168241500761603747332166978209541158063446095957553761860766013290215526321763289830603631277824467320794880054688948762312762901604649551273436418 | [
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[
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[
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[
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true,
true
] | Ag2Au6Co2Cu2Fe2In4Mg2Mo2N2P2Pt2Rh2Si2 | AgAu3CoCuFeIn2MgMoNPPtRhSi | A3B2CDEFGHIJKLM | [
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"Fe",
"In",
"Mg",
"Mo",
"N",
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45,
45,
42,
42,
7,
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29,
29,
47,
47,
78,
78,
12,
12
] | 32 | 13 | 3 | [
1,
1,
1
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"hme21_test_2118"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
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[
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[
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[
2.7140656,
-1.64061718... | [] | null | null | null | null | null | null | 5.82497 | 3.253633 | null | CO_2918026330126429650935534 | 2918026330126429650935534874201953881474410520861691711611187384629947793134820270264785018402880873762275583361471991917133321060220126094460406647680422 | 7944481433494740659747032359808090094623002647748447135542787453097315189681444117452689794863742747318297799861646202129479683093121929402080876731830903 | [
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[
3.22988911,
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true,
true,
true
] | H2AgBaInMgMo2Na2NiRuScV2Zn | AgBaH2InMgMo2Na2NiRuScV2Zn | A2B2C2D2EFGHIJKL | [
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"Ba",
"H",
"In",
"Mg",
"Mo",
"Na",
"Ni",
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28,
12,
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23,
23,
56,
47
] | 16 | 12 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
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[
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[
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[
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-0.1057... | [] | null | null | null | null | null | null | 4.108128 | 2.285184 | null | CO_3291389506975350237328500 | 3291389506975350237328500655537755154262841114749827561101744589961573719337554990026688823029454167698529258107968947169293771248448373397414095241254545 | 12047944422303017082819210601753094668716598014225862744633653579929030773760630864807534612515336995757545646816974107651952242389057301884026902227217844 | [
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[
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... | [
true,
true,
true
] | Rh16Ti16 | RhTi | AB | [
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0.5,
0.5
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45,
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45,
45,
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45,
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22,
22,
22,
22
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_test_1532"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4432615384184175086408089 | 443261538418417508640808903446913982715954389857326716856184173077781124573814980086821283238368300286638518967935806530624536868025475533331026312422266 | 2025-04-16T16:31:33 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -163.912908 | [
[
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[
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[
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[
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-1.44565... | [] | null | null | null | null | null | null | 7.923593 | 2.761861 | null | CO_9453596219553545665980589 | 9453596219553545665980589624811414971322882145465180063842499523068796179943314857171241285951284142541897016636690092556228785470407699931793298722367359 | 1133230093872406770836343072403760744759245999699867818739670000025620703435955500367926931360250297008231346809935556440411731659386248541346145716746497 | [
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[
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[
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[
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... | [
true,
true,
true
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0.6666666666666666
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8,
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8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | 3 | [
1,
1,
1
] | [
"hme21_test_166"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4430053242028181821739940 | 4430053242028181821739940075484371494707119360964676024614184111658978096892967721893062545813340884677210735819233885418420026295391220571644062728427958 | 2025-04-16T16:00:34 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -124.538584 | [
[
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1.97078232,
1.04507878
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[
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[
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[
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[
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[
-5.88627598,
-4.2... | [] | null | null | null | null | null | null | 8.022932 | 2.906779 | null | CO_1208972288206712336359114 | 12089722882067123363591149506692635245820547692971414985424383045062245487603739949193572481947904123535054157634529275670209169732746990195577878232861473 | 9234015656043475972799864104028564263471274674844397701260476072128096400471985056070854867964387352087086363370843224398641403177697676692496940392286360 | [
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[
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[
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8.8
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] | [
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[
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[
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[
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[
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6.82494129,
3.59416966
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[
8.47891405,
7.37348031,
... | [
true,
true,
true
] | Ag4Ca4Cl2Co2Ir2K2Mn4Mo2Pb2Pt2Rh2S2Sn2 | Ag2Ca2ClCoIrKMn2MoPbPtRhSSn | A2B2C2DEFGHIJKLM | [
"Ag",
"Ca",
"Cl",
"Co",
"Ir",
"K",
"Mn",
"Mo",
"Pb",
"Pt",
"Rh",
"S",
"Sn"
] | [
0.125,
0.125,
0.0625,
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
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20,
20,
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20,
77,
77,
78,
78,
27,
27,
47,
47,
47,
47,
42,
42,
16,
16,
45,
45,
82,
82
] | 32 | 13 | 3 | [
1,
1,
1
] | [
"hme21_test_2414"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4800846091962682243364329 | 4800846091962682243364329482925723297225396882403485768598039861082911524530481892745191126778784298118993704832916905359658845990624621214800550675728788 | 2025-04-16T20:42:07 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -158.887841 | [
[
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[
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[
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[
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[
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],
[
-0.72244864,
-0.0739... | [] | null | null | null | null | null | null | 2.9009 | 1.320128 | null | CO_8832608830633929366815873 | 8832608830633929366815873133588293548408526343410593601771125031376002477813845773284782203978175627467588253387210647240940794842754258509668571046653159 | 2938404070724949705709256445006852498546991959300369862597654674732116402892865255758399147917576573350349694912852095721092108457379135496358728916312663 | [
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[
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[
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17.6
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[
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[
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[
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[
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0.66706675
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[
2.20081101,
8.01833014,
... | [
true,
true,
true
] | Mg8Mn8Pd8Ru8 | MgMnPdRu | ABCD | [
"Mg",
"Mn",
"Pd",
"Ru"
] | [
0.25,
0.25,
0.25,
0.25
] | [
46,
46,
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44,
44,
44,
44,
12,
12,
12,
12,
12,
12,
12,
12,
25,
25,
25,
25,
25,
25,
25,
25
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_test_604"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4828494900551742314050565 | 4828494900551742314050565365967398140053102241549673135779140033162458547117697538358345295247330940124614442185733864730517090478708301676348188972839262 | 2025-04-16T21:37:17 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -139.462123 | [
[
3.06987877,
5.20345685,
-1.85273602
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[
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[
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[
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[
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],
[
-0.46426179,
-0.92... | [] | null | null | null | null | null | null | 9.47947 | 3.377064 | null | CO_1459153227285332447412628 | 1459153227285332447412628874864801618940945770635094087998789633344718009532303391995688268405298493937026169573180794064957695028257693579079683751558336 | 7746784718907864050109028935321841045030021220760614496411859467042393453592371762532370152767638401611594839712353663255871439720271858658172521618070085 | [
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[
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0
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[
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8.8
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] | [
[
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[
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[
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[
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[
0.73742222,
7.95218961,
1.36870492
],
[
6.1368369,
0.99152935,
... | [
true,
true,
true
] | Co16O16 | CoO | AB | [
"Co",
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] | [
0.5,
0.5
] | [
8,
8,
8,
8,
8,
8,
8,
8,
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8,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_test_1024"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4815932334539615139737424 | 4815932334539615139737424053378419211954018659555719545104013959774010967512478832421170429562283997949775041720896801343218139420633399091416426429102002 | 2025-04-16T17:45:01 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -37.723731 | [
[
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0.0068348,
-0.34019822
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[
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[
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[
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[
0.91927343,
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-0.29308776
],
[
-0.09883785,
0.156702... | [] | null | null | null | null | null | null | 1.239285 | 0.826285 | null | CO_7599240893903015598773336 | 7599240893903015598773336241259987153721871145324926216467943504615462385094353440872740639100548873075518272988154664761696542666809872281872051821080910 | 12055947714845042086045012241283531114917472471506882398424034718393349716586641752802158284561270101227200000992173283862298272542733861987343486105012776 | [
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[
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[
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8.8
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] | [
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[
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[
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[
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[
2.1439095,
7.93003024,
5.96151855
],
[
7.46658132,
0.10750423,
5.1... | [
true,
true,
true
] | Cr2FeMnPdPtScTi | Cr2FeMnPdPtScTi | A2BCDEFG | [
"Cr",
"Fe",
"Mn",
"Pd",
"Pt",
"Sc",
"Ti"
] | [
0.25,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
] | [
21,
24,
24,
26,
78,
46,
25,
22
] | 8 | 7 | 3 | [
1,
1,
1
] | [
"hme21_test_2485"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4818698477979290421843675 | 4818698477979290421843675334486753124333344648947316129653514469651523104175770691719036242630179625166519560871813982374130266260726853388004069812582047 | 2025-04-16T17:12:24 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -152.345523 | [
[
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0.00323096
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[
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[
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[
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[
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],
[
1.51067625,
-1.507404... | [] | null | null | null | null | null | null | 8.787872 | 2.558068 | null | CO_9432012912115808127522285 | 9432012912115808127522285133233706151746150080588162471289750033798284959701597900731699810212388849856005710882125047536931557864270599437574890269418230 | 4616825812498224170295493273777358185076138411209386514811766052383386957034743080194615290491980651795078508952277978174359988125802277058628254079133716 | [
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[
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0
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[
0,
0,
8.8
]
] | [
[
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[
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6.33739462
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[
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[
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[
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4.98445306,
2.9585123
],
[
4.31572451,
1.10323884,
3.9... | [
true,
true,
true
] | Al8Fe8Rh8Si8 | AlFeRhSi | ABCD | [
"Al",
"Fe",
"Rh",
"Si"
] | [
0.25,
0.25,
0.25,
0.25
] | [
14,
14,
14,
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14,
14,
14,
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13,
13,
13,
13,
13,
13,
45,
45,
45,
45,
45,
45,
45,
45,
26,
26,
26,
26,
26,
26,
26,
26
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_test_2331"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4807714116537616304239009 | 4807714116537616304239009393922858803201065341035907669094936817860721530255209818840259549910060523055631875305649913671351324841722145123033835341448562 | 2025-04-16T21:43:16 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -85.4013 | [
[
-0.41831534,
-1.72954712,
-1.08935898
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[
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[
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[
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[
0.99213747,
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-1.37807085
],
[
1.82433188,
-0.2... | [] | null | null | null | null | null | null | 5.092276 | 2.056362 | null | CO_4228981502135295456605968 | 4228981502135295456605968067228189290088429902237002187493106379179505759885755433476835222718253232419237788404812058649375988694070507318913524027053289 | 3910240872587369459641292544719218184026442771469041706469176591201883795222799581185085141329776204981402892450998273778486860411119819907491362418887630 | [
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0
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[
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8.8,
0
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[
0,
0,
8.8
]
] | [
[
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[
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3.61640083
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[
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[
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[
2.50632246,
0.98450581,
0.43226128
],
[
4.11253489,
0.65516678,
... | [
true,
true,
true
] | Ag8K8Mg8Ru8 | AgKMgRu | ABCD | [
"Ag",
"K",
"Mg",
"Ru"
] | [
0.25,
0.25,
0.25,
0.25
] | [
19,
19,
19,
19,
19,
19,
19,
19,
47,
47,
47,
47,
47,
47,
47,
47,
12,
12,
12,
12,
12,
12,
12,
12,
44,
44,
44,
44,
44,
44,
44,
44
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_test_173"
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] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4846729751801423497164860 | 4846729751801423497164860954354499773278610008939393736335470244563549181175715035960557508872423791763365029736540545834043933482516284111276982319686882 | 2025-04-16T16:29:51 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -44.28522 | [
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[
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[
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[
4.10019983,
1.026... | [] | null | null | null | null | null | null | 14.286482 | 5.585537 | null | CO_1125033523983690770855035 | 1125033523983690770855035737260068330151381577336160066151772932011517492089950744080302189193000704680465901128757706234414628592178209281013332181129752 | 1027635628808326270458909769616124101843984096820188386835537562209579293348034323215562348587022007894996317261743965785511389344992847019006860467028945 | [
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[
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true,
true,
true
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"Ba",
"Ca",
"F",
"Fe",
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16,
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8,
12,
79,
79,
78,
22,
26
] | 16 | 14 | 3 | [
1,
1,
1
] | [
"hme21_test_1559"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4846652618839362163819104 | 4846652618839362163819104443854842979577822237658741571857632830022375800248365609376247905614300436939425552827108893194228886355095671398939987616041151 | 2025-04-16T17:18:55 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -101.37631 | [
[
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[
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[
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0.115493... | [] | null | null | null | null | null | null | 5.493184 | 2.058279 | null | CO_3086320981399744037286539 | 3086320981399744037286539584310569358957441413352092373457373045736866373743149236508412263421006414868111858757837116782113158631820128854643974221927163 | 9504787442121716417037508400760033931967666279952848798401125820707211812396151220093208703735208181626084436435425046039499409910151722656439898184597617 | [
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[
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[
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[
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3... | [
true,
true,
true
] | Al32 | Al | A | [
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1
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13,
13,
13,
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13,
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13,
13,
13,
13,
13,
13,
13,
13
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"hme21_test_2155"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4865200933419284254481006 | 4865200933419284254481006299531797103298933396958127145048547131217061092429998068242660461784810806018810410930057928273795995739863549627767939301309924 | 2025-04-16T21:27:46 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -156.284844 | [
[
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[
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[
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1.31825487
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[
0.79412632,
-0.17440... | [] | null | null | null | null | null | null | 7.875576 | 3.234668 | null | CO_4285442118684139573334448 | 4285442118684139573334448433858296154567677306082390820129488748357547355647044295684183769527152870606709702180632161395675424832046616958764872346960926 | 9513158223640341552630602549704190335533038810620752995207843639831325565595311790670103658206255042553129031381260848755824761645183078838698277540386226 | [
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[
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[
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[
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... | [
true,
true,
true
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13,
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16,
16,
22,
22,
22,
14,
82,
47,
47,
30,
6,
6
] | 32 | 20 | 3 | [
1,
1,
1
] | [
"hme21_test_728"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4869449816121620088759626 | 4869449816121620088759626058016408311742413236058192602255676531862270697296046925139318844500935586369643903020847593721344574689547360390301472827407793 | 2025-04-16T18:52:13 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -130.042584 | [
[
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[
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[
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[
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[
-1.07487649,
-3.4891027,
... | [] | null | null | null | null | null | null | 7.900915 | 3.620273 | null | CO_1088451411278494426625173 | 1088451411278494426625173804925212649773724288695583455635975324840893536762383431186616244062426550054384715408068159776565872470208562948874199493158868 | 2392996039268224933362459652891177894741814007797751333573787447219077818689511184481390289329764558641457661782600751310790306206762687613899584848731283 | [
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[
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[
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[
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[
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[
4.8010314,
2.8133248,
7.38954357
],
[
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5.61066502,
5... | [
true,
true,
true
] | O32 | O | A | [
"O"
] | [
1
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8,
8,
8,
8,
8,
8,
8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"hme21_test_1445"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4881110655565043849669638 | 4881110655565043849669638123227259132111220929673876490461621827916410533453300984056810731940828944742141106109105331571085056160666858926321810829673958 | 2025-04-16T18:29:58 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -101.87569 | [
[
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2.86856357,
2.98646913
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[
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1.84381597,
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[
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[
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[
-2.90826801,
0.7795638,
2.80310627
],
[
-3.58672237,
0.17782... | [] | null | null | null | null | null | null | 8.3272 | 3.945535 | null | CO_4220775069420865650847529 | 4220775069420865650847529846373744996690720524138326864981820425970094225045321611793483651502700097362115374314240510748113639751053500662785208649210490 | 11162616217173806450939549199656479286482591892797635679862855657292622762672432896897357538065723030271041685041111436632549978634558814952387345508011327 | [
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[
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8,
0
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[
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0,
8
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] | [
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[
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[
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[
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[
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0.2118312
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[
1.04982632,
1.3045264,
4.8... | [
true,
true,
true
] | AgAl2Au2Ba2CaCu3FIn2Mg2MnMoN2NiP2Pb2Pd2RuSn2TiZn | AgAl2Au2Ba2CaCu3FIn2Mg2MnMoN2NiP2Pb2Pd2RuSn2TiZn | A3B2C2D2E2F2G2H2I2J2K2LMNOPQRST | [
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"Ba",
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"Cu",
"F",
"In",
"Mg",
"Mn",
"Mo",
"N",
"Ni",
"P",
"Pb",
"Pd",
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] | [
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0.0625,
0.0625,
0.0625,
0.03125,
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79,
49,
49,
42,
28,
13,
13,
30,
56,
56,
46,
46,
47,
25,
44
] | 32 | 20 | 3 | [
1,
1,
1
] | [
"hme21_test_1874"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4884601422158942498442809 | 4884601422158942498442809022308594672670422265537767240231633200531891626072230279756759357088115361178402531337543699188761986316788057925558548646121645 | 2025-04-16T18:14:52 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -133.682174 | [
[
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[
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[
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[
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[
0.61113526,
1.9558... | [] | null | null | null | null | null | null | 11.090712 | 4.703198 | null | CO_1135114885163158751269200 | 11351148851631587512692008289675182177646899071741205572177835523578635989724037302973905749569171221163525427157412047369646717761674933029888279684268338 | 3758146550809416145386563004859241593773651204874628797108332901806247084552617579456922518478250600644002585118822160365836844766757069893589388125691128 | [
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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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[
2.16449865,
4.94074177,
0.96922975
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[
2.39136648,
0.76817297,
1.... | [
true,
true,
true
] | Fe10O20 | FeO2 | A2B | [
"Fe",
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] | [
0.3333333333333333,
0.6666666666666666
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | 3 | [
1,
1,
1
] | [
"hme21_test_375"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4885015683141126216176415 | 4885015683141126216176415007079974072014410971068218974995609837636954078495005438670044902595479887735816093634723805003774110894056067466090395659056002 | 2025-04-16T18:29:58 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -122.771442 | [
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0.32045566
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[
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[
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[
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[
0.7443777,
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0.9217304
],
[
1.04549725,
-1.43004... | [] | null | null | null | null | null | null | 8.31735 | 2.272572 | null | CO_2150921594753000841036461 | 2150921594753000841036461644503701915133488175238525144536000154053541980654620366109073652752264333721167127877677721807142522155926012535871664111693724 | 5267372563078217623943289188270317708130302154671567958518097495160058617013504265912875310307949320431241565751313714361380739988263674626723921454686909 | [
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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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[
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4.16139266,
1.99205697
],
[
0.44659542,
4.38484455,
... | [
true,
true,
true
] | Mg16Pt16 | MgPt | AB | [
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0.5,
0.5
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78,
78,
78,
78,
78,
78,
78,
78,
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78,
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78,
78,
78,
78,
78,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 32 | 2 | 3 | [
1,
1,
1
] | [
"hme21_test_1845"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4886347368313331045980239 | 488634736831333104598023997731457130189218335481447030597375419069403671997128360406813843228751968947020051733013942608820562356911418859520854547998265 | 2025-04-16T20:47:27 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -132.790678 | [
[
-0.71096174,
-0.1300023,
-0.00487428
],
[
-0.28311183,
0.58436761,
1.39204749
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[
0.97362567,
0.70653128,
-3.588234
],
[
-0.27731726,
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-1.05997359
],
[
-1.37030439,
-2.21468197,
-0.95524841
],
[
2.01166891,
-0.554... | [] | null | null | null | null | null | null | 9.470868 | 3.159346 | null | CO_7281099481674478924202198 | 7281099481674478924202198944632138414303284331255819777204413047657762184288950014945148335296588431750274458360215930918167799023082206913054259707854953 | 6266468494355993180036311586454071574660480752957904353581522502471951594072668821452484809838718100011745175532089650401319482227454019693804465578944445 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
0.17442234,
3.92880831,
4.77299398
],
[
6.09990102,
5.50316976,
3.20778304
],
[
8.71928587,
3.46692834,
0.26724333
],
[
2.55548735,
5.17044827,
0.57267197
],
[
6.73962353,
4.08589614,
6.41367408
],
[
0.41194674,
4.27872421,
... | [
true,
true,
true
] | C2Al3BaCaCl2CoCuFeIn2IrK2Li2Mo2NNiOPb2RhRu3ScTi | Al3BaC2CaCl2CoCuFeIn2IrK2Li2Mo2NNiOPb2RhRu3ScTi | A3B3C2D2E2F2G2H2I2JKLMNOPQRSTU | [
"Al",
"Ba",
"C",
"Ca",
"Cl",
"Co",
"Cu",
"Fe",
"In",
"Ir",
"K",
"Li",
"Mo",
"N",
"Ni",
"O",
"Pb",
"Rh",
"Ru",
"Sc",
"Ti"
] | [
0.09375,
0.03125,
0.0625,
0.03125,
0.0625,
0.03125,
0.03125,
0.03125,
0.0625,
0.03125,
0.0625,
0.0625,
0.0625,
0.03125,
0.03125,
0.03125,
0.0625,
0.03125,
0.09375,
0.03125,
0.03125
] | [
42,
42,
19,
19,
45,
6,
6,
56,
27,
82,
82,
22,
13,
13,
13,
21,
77,
3,
3,
49,
49,
28,
7,
44,
44,
44,
17,
17,
20,
29,
26,
8
] | 32 | 21 | 3 | [
1,
1,
1
] | [
"hme21_test_2203"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4889314346287985380976091 | 4889314346287985380976091173616816204262086462288168463872066633981979999520731008088113454714069943595966789467687976959820027994024732352955838041713657 | 2025-04-16T21:30:02 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -136.506751 | [
[
1.33765356,
-0.57054584,
-0.15637914
],
[
0.67316828,
1.12350993,
-0.76199115
],
[
0.30243767,
0.52909732,
0.66498186
],
[
0.27964487,
-1.11706089,
0.76549565
],
[
-0.37836627,
-1.32523261,
-0.45639463
],
[
0.14280479,
1.06944... | [] | null | null | null | null | null | null | 4.071503 | 1.416857 | null | CO_5275228108532395414903051 | 5275228108532395414903051483545417122073778168336939493026232055301350326730501917813294694156673137834392227452074373787927673701615773615699725398477816 | 12290810514885939174845193768827762012047664243850416555996734010674340728811886308385692150315298744961464663565697795188017449080735701356641374913773405 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
17.6
]
] | [
[
8.74978306,
8.00526302,
16.85299334
],
[
7.78397101,
2.60555231,
8.34816541
],
[
1.37694392,
6.6373861,
0.43678395
],
[
4.65943042,
6.11975285,
4.68093648
],
[
3.80253465,
1.02580227,
7.31343448
],
[
3.11835427,
4.79804547,
... | [
true,
true,
true
] | Au8Ba8Mo8Ru8 | AuBaMoRu | ABCD | [
"Au",
"Ba",
"Mo",
"Ru"
] | [
0.25,
0.25,
0.25,
0.25
] | [
44,
44,
44,
44,
44,
44,
44,
44,
42,
42,
42,
42,
42,
42,
42,
42,
79,
79,
79,
79,
79,
79,
79,
79,
56,
56,
56,
56,
56,
56,
56,
56
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_test_238"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4890974071301874360648665 | 4890974071301874360648665466947412031811372301993898214079974635218285323411012524223489497293276241964273666943971039341667058766370473562180661640796378 | 2025-04-16T17:29:43 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -123.459868 | [
[
-0.54250698,
0.94876659,
-1.39043208
],
[
-0.25554401,
-0.31560533,
-0.97134344
],
[
-2.41957681,
1.71799909,
-0.42617417
],
[
-0.14691775,
0.3580166,
-0.56397098
],
[
-0.29588841,
1.12397423,
0.46457666
],
[
1.85067803,
-0.32... | [] | null | null | null | null | null | null | 12.053482 | 2.354499 | null | CO_8563257752991252433646976 | 8563257752991252433646976998894180738927019292457187891801705908093716469549920302096326986289654452601925611724139200912352831670448418746758544730614293 | 2856514800521063711666343246969888791471767190076158636543583156230405880575270706643265417112327689749427545216681249143331004760665085793360657515596447 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
7.9736976,
4.11191211,
4.20201285
],
[
2.80088961,
7.91956625,
3.64120275
],
[
5.62706742,
3.66863702,
7.3716075
],
[
6.9033184,
5.19389323,
1.85784887
],
[
4.14559992,
6.77006607,
1.097437
],
[
7.5696749,
2.85502272,
7.95... | [
true,
true,
true
] | H2ClCoCuF4FeInK2Li2Mg3MnMoNNiOPd2PtRuSc2SiSnTi | ClCoCuF4FeH2InK2Li2Mg3MnMoNNiOPd2PtRuSc2SiSnTi | A4B3C2D2E2F2G2HIJKLMNOPQRSTUV | [
"Cl",
"Co",
"Cu",
"F",
"Fe",
"H",
"In",
"K",
"Li",
"Mg",
"Mn",
"Mo",
"N",
"Ni",
"O",
"Pd",
"Pt",
"Ru",
"Sc",
"Si",
"Sn",
"Ti"
] | [
0.03125,
0.03125,
0.03125,
0.125,
0.03125,
0.0625,
0.03125,
0.0625,
0.0625,
0.09375,
0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.0625,
0.03125,
0.03125,
0.0625,
0.03125,
0.03125,
0.03125
] | [
12,
12,
12,
27,
78,
46,
46,
21,
21,
9,
9,
9,
9,
28,
25,
1,
1,
50,
19,
19,
44,
8,
42,
3,
3,
7,
29,
17,
22,
14,
49,
26
] | 32 | 22 | 3 | [
1,
1,
1
] | [
"hme21_test_2400"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4903834569163245794828695 | 4903834569163245794828695182097522456859678539326868664515337995501313680764819543606267500263738788880338014692965220125704552005858780285355776903383488 | 2025-04-16T18:32:26 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -21.253511 | [
[
-0.24290121,
0.81587027,
-1.09195745
],
[
0.94519932,
1.38625848,
-1.44067089
],
[
0.00139725,
0.10019357,
0.04750842
],
[
-0.36075875,
-0.94116073,
0.98586462
],
[
-1.00630971,
-0.90338777,
1.1669855
],
[
0.54638251,
-0.34182... | [] | null | null | null | null | null | null | 6.409482 | 2.540862 | null | CO_1304411060416114655832066 | 13044110604161146558320667813036691055742786770874095941652652312433543781335419041701129114793855902597654448830577954220061011531095409828003626703474796 | 4470922610193222493524787425124592496170300389431584494596131391026027987012520031821439552550709013037872326971559626138557296416391627270975993542263547 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] | [
[
4.89617911,
4.401826,
4.88781014
],
[
3.4750525,
8.0931268,
0.25913554
],
[
6.04146118,
0.31042528,
4.18546902
],
[
5.0576189,
2.87491855,
6.8378185
],
[
2.71723514,
6.4279292,
1.7492889
],
[
1.8153513,
3.14929534,
7.28681... | [
true,
true,
true
] | Cr2IrNa3NiS | Cr2IrNa3NiS | A3B2CDE | [
"Cr",
"Ir",
"Na",
"Ni",
"S"
] | [
0.25,
0.125,
0.375,
0.125,
0.125
] | [
11,
11,
11,
24,
24,
28,
77,
16
] | 8 | 5 | 3 | [
1,
1,
1
] | [
"hme21_test_1546"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
PO_4901843160550713596656222 | 4901843160550713596656222011110983415248490449946463437432492346319762376448799745121281247310392289427464992743727939069364417408639286887076393652038623 | 2025-04-16T21:12:08 | DS_cpgyq72fs7uk_0 | 1 | VASP 5.4.4 | DFT-PBE | -131.588315 | [
[
-0.1085676,
-0.07408746,
-0.688509
],
[
0.95299358,
0.15253022,
-0.06847442
],
[
-0.26584338,
0.1503662,
0.28368639
],
[
-0.76188891,
-0.71306684,
0.35289463
],
[
-0.30289014,
1.4780421,
-0.26798283
],
[
-1.24171167,
-1.025379... | [] | null | null | null | null | null | null | 2.652457 | 1.128492 | null | CO_1007308920814416796299955 | 1007308920814416796299955063722973087743633912151739266465682199720374472555357104715823927459256160812238412624981356066988933697656442674854309643217894 | 1859783232608452439432013676430713929510195980801651689574656551154456061290288554351039037103692345445668121174391458295480113363601292781378123812895549 | [
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
17.6
]
] | [
[
6.4336059,
2.72231476,
8.02999613
],
[
3.99067073,
2.08719386,
6.17400555
],
[
7.52673882,
7.75331542,
0.61214789
],
[
5.34935465,
2.66762258,
3.63021296
],
[
4.3346211,
5.98007221,
5.75100328
],
[
7.29252515,
1.31162768,
... | [
true,
true,
true
] | Co8F8Na8Sc8 | CoFNaSc | ABCD | [
"Co",
"F",
"Na",
"Sc"
] | [
0.25,
0.25,
0.25,
0.25
] | [
27,
27,
27,
27,
27,
27,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
11,
11,
11,
11,
11,
11,
11,
11,
21,
21,
21,
21,
21,
21,
21,
21
] | 32 | 4 | 3 | [
1,
1,
1
] | [
"hme21_test_1990"
] | null | data/MD/4357/MD_1024398629573454165794357.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"} |
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