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{
"id": "mp-1103522",
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"structure_string": "Ga10 W4\n1.0\n9.179984 0.000000 0.000000\n0.000000 9.179984 0.000000\n0.000000 0.000000 2.734625\nGa W\n10 4\ndirect\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.559717 0.700941 0.000000 Ga\n0.440283 0.299059 0.000000 Ga\n0.059717 0.799059 0.000000 Ga\n0.940283 0.200941 0.000000 Ga\n0.299059 0.559717 0.000000 Ga\n0.700941 0.440283 0.000000 Ga\n0.200941 0.059717 0.000000 Ga\n0.799059 0.940283 0.000000 Ga\n0.679329 0.179329 0.500000 W\n0.320671 0.820671 0.500000 W\n0.179329 0.320671 0.500000 W\n0.820671 0.679329 0.500000 W\n",
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{
"id": "mp-1103523",
"created_at": "2022-09-04T14:41:23.755639Z",
"structure_string": "Lu1 Mn4 Al8\n1.0\n0.000000 0.000000 5.134329\n-4.359029 4.359028 2.567164\n-4.359029 -4.359028 2.567164\nLu Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.335101 0.664899 Al\n0.000000 0.664899 0.335101 Al\n0.664899 0.335101 0.335101 Al\n0.335101 0.664899 0.664899 Al\n0.500000 0.775959 0.224041 Al\n0.500000 0.224041 0.775959 Al\n0.724041 0.775959 0.775959 Al\n0.275959 0.224041 0.224041 Al\n",
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"formula_full": "Lu1 Mn4 Al8",
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{
"id": "mp-1103524",
"created_at": "2022-09-04T14:48:24.319814Z",
"structure_string": "K2 Al2 N8\n1.0\n2.723262 -4.873243 0.000000\n2.723262 4.873243 0.000000\n0.000000 0.000000 9.692364\nK Al N\n2 2 8\ndirect\n0.780185 0.219815 0.250000 K\n0.219815 0.780185 0.750000 K\n0.544951 0.544951 0.500000 Al\n0.455049 0.455049 0.000000 Al\n0.766670 0.725004 0.338497 N\n0.274996 0.233330 0.161503 N\n0.233330 0.274996 0.838497 N\n0.725004 0.766670 0.661503 N\n0.503312 0.183413 0.523848 N\n0.816587 0.496688 0.976152 N\n0.496688 0.816587 0.023848 N\n0.183413 0.503312 0.476152 N\n",
"nsites": 12,
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"elements": [
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"formula_full": "K2 Al2 N8",
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"formula_anonymous": "ABC4",
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},
{
"id": "mp-1103525",
"created_at": "2022-09-04T14:48:31.073355Z",
"structure_string": "Yb4 Zn2 Se8\n1.0\n0.000000 5.776990 5.776990\n5.776990 0.000000 5.776990\n5.776990 5.776990 0.000000\nYb Zn Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Yb\n0.625000 0.125000 0.625000 Yb\n0.625000 0.625000 0.125000 Yb\n0.625000 0.625000 0.625000 Yb\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.878867 0.373711 0.373711 Se\n0.373711 0.878867 0.373711 Se\n0.373711 0.373711 0.878867 Se\n0.373711 0.373711 0.373711 Se\n0.371133 0.876289 0.876289 Se\n0.876289 0.371133 0.876289 Se\n0.876289 0.876289 0.371133 Se\n0.876289 0.876289 0.876289 Se\n",
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"volume": 385.5980624457261,
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"spacegroup": 227
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{
"id": "mp-1103526",
"created_at": "2022-09-04T14:42:52.066320Z",
"structure_string": "Zn4 Si2 O9\n1.0\n0.000000 0.000000 -5.191741\n-4.200999 5.457390 -2.595871\n4.200999 5.457390 -2.595871\nZn Si O\n4 2 9\ndirect\n0.154403 0.634301 0.046610 Zn\n0.835314 0.365699 0.953390 Zn\n0.154403 0.046610 0.634301 Zn\n0.835314 0.953390 0.365699 Zn\n0.629423 0.854461 0.854461 Si\n0.338345 0.145539 0.145539 Si\n0.560820 0.633160 0.956462 O\n0.150441 0.366840 0.043538 O\n0.560820 0.956462 0.633160 O\n0.150441 0.043538 0.366840 O\n0.962160 0.834357 0.834357 O\n0.630875 0.165643 0.165643 O\n0.946150 0.700590 0.299410 O\n0.946150 0.299410 0.700590 O\n0.400441 0.000000 0.000000 O\n",
"nsites": 15,
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"elements": [
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"Si",
"O"
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"chemical_system": "O-Si-Zn",
"density": 3.2212464092190585,
"density_atomic": 0.06301017354313695,
"volume": 238.0567955384372,
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"formula_full": "Zn4 Si2 O9",
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"spacegroup": 44
},
{
"id": "mp-1103527",
"created_at": "2022-09-04T14:40:19.185688Z",
"structure_string": "Ba2 B2 Cl2 F8\n1.0\n4.794597 0.000000 0.000000\n0.000000 5.327637 0.000000\n0.000000 0.000000 9.511563\nBa B Cl F\n2 2 2 8\ndirect\n0.474593 0.500000 0.298439 Ba\n0.974593 0.000000 0.701561 Ba\n0.886214 0.000000 0.132531 B\n0.386214 0.500000 0.867469 B\n0.480217 0.000000 0.479534 Cl\n0.980217 0.500000 0.520466 Cl\n0.591645 0.000000 0.140021 F\n0.091645 0.500000 0.859979 F\n0.985402 0.780584 0.203091 F\n0.985402 0.219416 0.203091 F\n0.485402 0.719416 0.796909 F\n0.485402 0.280584 0.796909 F\n0.979228 0.000000 0.992771 F\n0.479228 0.500000 0.007229 F\n",
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"elements": [
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],
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"density": 3.548292507234951,
"density_atomic": 0.05762214369789734,
"volume": 242.96215138054413,
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"formula_full": "Ba2 B2 Cl2 F8",
"formula_reduced": "BaBClF4",
"formula_anonymous": "ABCD4",
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"spacegroup": 31
},
{
"id": "mp-1103534",
"created_at": "2022-09-04T14:47:26.555237Z",
"structure_string": "K1 Mo6 S8\n1.0\n4.746534 -4.659664 0.000000\n4.746534 4.659664 0.000000\n0.172150 0.000000 6.649242\nK Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 K\n0.772992 0.590909 0.437744 Mo\n0.437744 0.772992 0.590909 Mo\n0.590909 0.437744 0.772992 Mo\n0.227008 0.409091 0.562256 Mo\n0.562256 0.227008 0.409091 Mo\n0.409091 0.562256 0.227008 Mo\n0.754970 0.754970 0.754970 S\n0.245030 0.245030 0.245030 S\n0.267951 0.600790 0.874899 S\n0.874899 0.267951 0.600790 S\n0.600790 0.874899 0.267951 S\n0.732049 0.399210 0.125101 S\n0.125101 0.732049 0.399210 S\n0.399210 0.125101 0.732049 S\n",
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"density": 4.918839965580618,
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"volume": 294.12594318439625,
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"formula_full": "K1 Mo6 S8",
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"spacegroup": 148
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{
"id": "mp-1103535",
"created_at": "2022-09-04T14:45:28.379727Z",
"structure_string": "Yb1 Co6 Ge6\n1.0\n-2.537290 -4.394714 0.000000\n-2.537462 4.394814 0.000000\n0.000000 0.000000 -7.829615\nYb Co Ge\n1 6 6\ndirect\n0.999981 0.000000 0.000000 Yb\n0.499995 0.000000 0.250757 Co\n0.499992 0.500004 0.250754 Co\n0.999988 0.499996 0.250754 Co\n0.499995 0.000000 0.749243 Co\n0.499992 0.500004 0.749246 Co\n0.999988 0.499996 0.749246 Co\n0.333330 0.666705 0.000000 Ge\n0.666625 0.333295 0.000000 Ge\n0.333329 0.666721 0.500000 Ge\n0.666607 0.333279 0.500000 Ge\n0.999990 0.000000 0.342082 Ge\n0.999990 0.000000 0.657918 Ge\n",
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"formula_full": "Yb1 Co6 Ge6",
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{
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"created_at": "2022-09-04T14:44:10.424705Z",
"structure_string": "Y3 Zn11\n1.0\n-2.216598 4.415682 6.471994\n2.216598 -4.415682 6.471994\n2.216598 4.415682 -6.471994\nY Zn\n3 11\ndirect\n0.000000 0.000000 0.000000 Y\n0.293843 0.293843 0.000000 Y\n0.706157 0.706157 0.000000 Y\n0.500000 0.000000 0.500000 Zn\n0.682321 0.500000 0.182321 Zn\n0.317679 0.500000 0.817679 Zn\n0.701332 0.341630 0.359702 Zn\n0.298668 0.658370 0.640298 Zn\n0.981928 0.341630 0.640298 Zn\n0.018072 0.658370 0.359702 Zn\n0.418681 0.138404 0.280277 Zn\n0.581319 0.861596 0.719723 Zn\n0.858127 0.138404 0.719723 Zn\n0.141873 0.861596 0.280277 Zn\n",
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{
"id": "mp-1103537",
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"nsites": 14,
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"elements": [
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{
"id": "mp-1103538",
"created_at": "2022-09-04T14:45:24.151439Z",
"structure_string": "Tb3 Ga8 Ag3\n1.0\n4.406352 0.000000 0.000000\n2.203177 -6.486143 4.786336\n2.203177 -6.486143 -4.786336\nTb Ga Ag\n3 8 3\ndirect\n0.500000 0.500000 0.500000 Tb\n0.204755 0.795245 0.795245 Tb\n0.795245 0.204755 0.204755 Tb\n0.357660 0.361779 0.922900 Ga\n0.642340 0.638221 0.077100 Ga\n0.357660 0.922900 0.361779 Ga\n0.642340 0.077100 0.638221 Ga\n0.157683 0.473868 0.210766 Ga\n0.842317 0.526132 0.789234 Ga\n0.157683 0.210766 0.473868 Ga\n0.842317 0.789234 0.526132 Ga\n0.500000 0.000000 0.000000 Ag\n0.000000 0.810778 0.189222 Ag\n0.000000 0.189222 0.810778 Ag\n",
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{
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"created_at": "2022-09-04T14:45:38.519178Z",
"structure_string": "Cs4 Cd2 I8\n1.0\n8.683094 0.000000 0.000000\n0.000000 8.104296 0.000000\n0.000000 4.150691 10.586274\nCs Cd I\n4 2 8\ndirect\n0.750000 0.717822 0.591539 Cs\n0.250000 0.282178 0.408461 Cs\n0.750000 0.159267 0.032552 Cs\n0.250000 0.840733 0.967448 Cs\n0.250000 0.409372 0.776875 Cd\n0.750000 0.590628 0.223125 Cd\n0.990918 0.247374 0.714637 I\n0.490918 0.752626 0.285363 I\n0.009082 0.752626 0.285363 I\n0.509082 0.247374 0.714637 I\n0.750000 0.686494 0.955688 I\n0.250000 0.313506 0.044312 I\n0.750000 0.222620 0.354685 I\n0.250000 0.777380 0.645315 I\n",
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"density": 3.9491292354483556,
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"volume": 744.9599544854572,
"volume_molar": 32.04466933196154,
"formula_full": "Cs4 Cd2 I8",
"formula_reduced": "Cs2CdI4",
"formula_anonymous": "AB2C4",
"energy": -37.15183599,
"energy_per_atom": -2.653702570714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.11983599,
"band_gap": 2.8822,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.476000Z",
"spacegroup": 11
}
]
}