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{
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"results": [
{
"id": "mp-1074772",
"created_at": "2022-09-04T14:41:48.314283Z",
"structure_string": "Mg8 Si4\n1.0\n5.805641 0.000000 0.000000\n2.123902 6.145112 0.000000\n2.389429 0.455350 6.837178\nMg Si\n8 4\ndirect\n0.929404 0.955663 0.176612 Mg\n0.793835 0.837448 0.811057 Mg\n0.326648 0.638037 0.837736 Mg\n0.635044 0.223332 0.547088 Mg\n0.922922 0.467789 0.178901 Mg\n0.187556 0.580175 0.464498 Mg\n0.267756 0.041347 0.421906 Mg\n0.932110 0.295615 0.804574 Mg\n0.681782 0.696858 0.503655 Si\n0.521606 0.333281 0.162243 Si\n0.443352 0.750645 0.128084 Si\n0.358095 0.179811 0.963178 Si\n",
"nsites": 12,
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"formula_full": "Mg8 Si4",
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"spacegroup": 1
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{
"id": "mp-1112902",
"created_at": "2022-09-04T14:47:46.120141Z",
"structure_string": "Cs2 Hg1 Sb1 Cl6\n1.0\n0.000000 5.587089 5.587089\n5.587089 0.000000 5.587089\n5.587089 5.587089 0.000000\nCs Hg Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.763478 0.236522 0.236522 Cl\n0.236522 0.236522 0.763478 Cl\n0.236522 0.763478 0.763478 Cl\n0.236522 0.763478 0.236522 Cl\n0.763478 0.236522 0.763478 Cl\n0.763478 0.763478 0.236522 Cl\n",
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"density": 3.8126697358151196,
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"volume": 348.8082628513751,
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"formula_full": "Cs2 Hg1 Sb1 Cl6",
"formula_reduced": "Cs2HgSbCl6",
"formula_anonymous": "ABC2D6",
"energy": -33.39817185,
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"updated_at": "2021-11-28T01:38:22.298000Z",
"spacegroup": 225
},
{
"id": "mp-1112498",
"created_at": "2022-09-04T14:42:13.669615Z",
"structure_string": "Cs2 Tl1 Bi1 Br6\n1.0\n0.000000 6.049027 6.049027\n6.049027 0.000000 6.049027\n6.049027 6.049027 0.000000\nCs Tl Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Bi\n0.762198 0.237802 0.237802 Br\n0.237802 0.237802 0.762198 Br\n0.237802 0.762198 0.762198 Br\n0.237802 0.762198 0.237802 Br\n0.762198 0.237802 0.762198 Br\n0.762198 0.762198 0.237802 Br\n",
"nsites": 10,
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"elements": [
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"Bi",
"Br"
],
"chemical_system": "Bi-Br-Cs-Tl",
"density": 4.346058157573892,
"density_atomic": 0.02258985458748135,
"volume": 442.67659896942024,
"volume_molar": 26.658607901519197,
"formula_full": "Cs2 Tl1 Bi1 Br6",
"formula_reduced": "Cs2TlBiBr6",
"formula_anonymous": "ABC2D6",
"energy": -33.39709651,
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"energy_uncorrected": -30.19309651,
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"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.223000Z",
"spacegroup": 225
},
{
"id": "mp-867838",
"created_at": "2022-09-04T14:47:03.423293Z",
"structure_string": "Ac2 Au6\n1.0\n3.457651 -5.988828 0.000000\n3.457651 5.988828 0.000000\n0.000000 0.000000 4.768045\nAc Au\n2 6\ndirect\n0.333333 0.666667 0.750000 Ac\n0.666667 0.333333 0.250000 Ac\n0.147049 0.294098 0.250000 Au\n0.705902 0.852951 0.250000 Au\n0.147049 0.852951 0.250000 Au\n0.852951 0.705902 0.750000 Au\n0.294098 0.147049 0.750000 Au\n0.852951 0.147049 0.750000 Au\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ac-Au",
"density": 13.75579860727423,
"density_atomic": 0.04051320952868119,
"volume": 197.46645830013608,
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"formula_full": "Ac2 Au6",
"formula_reduced": "AcAu3",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:37:51.808000Z",
"spacegroup": 194
},
{
"id": "mp-1403870",
"created_at": "2022-09-04T14:43:09.375894Z",
"structure_string": "Si8\n1.0\n-3.974623 0.000000 0.000000\n1.976217 5.084593 0.000000\n-0.110606 -2.650884 -8.615209\nSi\n8\ndirect\n0.094740 0.827655 0.917667 Si\n0.000724 0.211002 0.940289 Si\n0.566595 0.003634 0.759282 Si\n0.125707 0.361705 0.371541 Si\n0.841008 0.069501 0.198355 Si\n0.286715 0.842253 0.317670 Si\n0.567874 0.132669 0.488678 Si\n0.509253 0.566418 0.999908 Si\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Si",
"density": 2.142906835476681,
"density_atomic": 0.04594857347480511,
"volume": 174.1076902939462,
"volume_molar": 13.106262729357873,
"formula_full": "Si8",
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"formula_anonymous": "A",
"energy": -33.39652816,
"energy_per_atom": -4.17456602,
"energy_above_hull": null,
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"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.232000Z",
"spacegroup": 1
},
{
"id": "mp-1187414",
"created_at": "2022-09-04T14:39:34.349228Z",
"structure_string": "Th3 W1\n1.0\n-2.309246 2.309246 5.069243\n2.309246 -2.309246 5.069243\n2.309246 2.309246 -5.069243\nTh W\n3 1\ndirect\n0.749999 0.250000 0.499999 Th\n0.250000 0.749999 0.499999 Th\n0.500001 0.500001 0.000000 Th\n0.000000 0.000000 0.000000 W\n",
"nsites": 4,
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"elements": [
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"W"
],
"chemical_system": "Th-W",
"density": 13.513431813278153,
"density_atomic": 0.0369927391257332,
"volume": 108.12932739056045,
"volume_molar": 16.279250745751963,
"formula_full": "Th3 W1",
"formula_reduced": "Th3W",
"formula_anonymous": "AB3",
"energy": -33.39615875,
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"energy_above_hull": null,
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"energy_uncorrected": -33.39615875,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:32.110000Z",
"spacegroup": 139
},
{
"id": "mp-1247884",
"created_at": "2022-09-04T14:46:58.472873Z",
"structure_string": "Al2 Zn1 S4\n1.0\n3.509123 0.000000 -1.326324\n-2.009054 4.836342 5.295134\n0.682241 -1.651583 7.110337\nAl Zn S\n2 1 4\ndirect\n0.668275 0.904832 0.526886 Al\n0.663147 0.395903 0.534488 Al\n0.343816 0.873827 0.939978 Zn\n0.335226 0.650075 0.370301 S\n0.636936 0.698377 0.877118 S\n0.333729 0.144854 0.377749 S\n0.685538 0.248798 0.873480 S\n",
"nsites": 7,
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"elements": [
"Al",
"Zn",
"S"
],
"chemical_system": "Al-S-Zn",
"density": 2.7171564082003132,
"density_atomic": 0.04625478646972772,
"volume": 151.33568943359572,
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"formula_full": "Al2 Zn1 S4",
"formula_reduced": "Al2ZnS4",
"formula_anonymous": "AB2C4",
"energy": -33.39402324,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.038000Z",
"spacegroup": 8
},
{
"id": "mp-568745",
"created_at": "2022-09-04T14:46:11.845406Z",
"structure_string": "Rb8 Te4\n1.0\n6.127743 0.000000 0.000000\n0.000000 8.163573 0.000000\n0.000000 0.000000 10.671190\nRb Te\n8 4\ndirect\n0.250000 0.502448 0.742361 Rb\n0.750000 0.497552 0.257639 Rb\n0.750000 0.759708 0.582793 Rb\n0.250000 0.740292 0.082793 Rb\n0.250000 0.240292 0.417207 Rb\n0.250000 0.002448 0.757639 Rb\n0.750000 0.259708 0.917207 Rb\n0.750000 0.997552 0.242361 Rb\n0.250000 0.746735 0.415479 Te\n0.750000 0.753265 0.915479 Te\n0.250000 0.246735 0.084521 Te\n0.750000 0.253265 0.584521 Te\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"Te"
],
"chemical_system": "Rb-Te",
"density": 3.7145956062753496,
"density_atomic": 0.02247954778110037,
"volume": 533.8185677422289,
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"formula_full": "Rb8 Te4",
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"formula_anonymous": "AB2",
"energy": -33.39369318,
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"updated_at": "2021-11-28T01:37:20.912000Z",
"spacegroup": 62
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{
"id": "mp-1183103",
"created_at": "2022-09-04T14:40:54.533079Z",
"structure_string": "Ac6 Dy2\n1.0\n3.899308 -6.753800 0.000000\n3.899308 6.753800 0.000000\n0.000000 0.000000 6.349728\nAc Dy\n6 2\ndirect\n0.169479 0.338958 0.250000 Ac\n0.661042 0.830521 0.250000 Ac\n0.169479 0.830521 0.250000 Ac\n0.830521 0.661042 0.750000 Ac\n0.338958 0.169479 0.750000 Ac\n0.830521 0.169479 0.750000 Ac\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n",
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"volume": 334.4420325844545,
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{
"id": "mp-1226008",
"created_at": "2022-09-04T14:42:21.796791Z",
"structure_string": "Co2 As2 Se2\n1.0\n3.561419 0.000000 0.000000\n0.000000 4.834121 0.000000\n0.000000 0.128244 5.786759\nCo As Se\n2 2 2\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.292116 0.128522 As\n0.500000 0.707884 0.871478 As\n0.000000 0.784181 0.362877 Se\n0.000000 0.215819 0.637123 Se\n",
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"volume": 99.62675476012308,
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{
"id": "mp-1016833",
"created_at": "2022-09-04T14:42:19.958304Z",
"structure_string": "Ca1 Rh1 O3\n1.0\n3.954209 0.000000 0.000000\n0.000000 3.954209 0.000000\n0.000000 0.000000 3.954209\nCa Rh O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"density": 5.129345954756469,
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"volume": 61.82709777288515,
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"formula_full": "Ca1 Rh1 O3",
"formula_reduced": "CaRhO3",
"formula_anonymous": "ABC3",
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{
"id": "mp-676673",
"created_at": "2022-09-04T14:40:27.779866Z",
"structure_string": "Na2 Cl2 O4\n1.0\n6.449143 0.000000 0.000000\n0.000000 4.853358 0.000000\n0.000000 4.659980 4.860791\nNa Cl O\n2 2 4\ndirect\n0.252907 0.961769 0.003749 Na\n0.747093 0.961769 0.503749 Na\n0.244173 0.002396 0.431174 Cl\n0.755827 0.002396 0.931174 Cl\n0.443181 0.014451 0.288385 O\n0.046079 0.023407 0.281788 O\n0.556819 0.014451 0.788385 O\n0.953921 0.023407 0.781788 O\n",
"nsites": 8,
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"volume": 152.14275719268267,
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"formula_full": "Na2 Cl2 O4",
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}
]
}