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{
"id": "mp-752829",
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{
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{
"id": "mp-759172",
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"structure_string": "Ta4 Sb12 O32\n1.0\n5.578798 0.000000 0.000000\n-0.002431 4.961089 0.000000\n-0.017892 -0.001721 23.912634\nTa Sb O\n4 12 32\ndirect\n0.870679 0.996949 0.427683 Ta\n0.634572 0.502568 0.177787 Ta\n0.370352 0.502485 0.427629 Ta\n0.365476 0.497363 0.927730 Ta\n0.017774 0.451816 0.302227 Sb\n0.018260 0.456988 0.802114 Sb\n0.865730 0.997798 0.926883 Sb\n0.633830 0.500599 0.677862 Sb\n0.483017 0.953387 0.052273 Sb\n0.485325 0.955055 0.552499 Sb\n0.520119 0.048314 0.302443 Sb\n0.516113 0.043488 0.802325 Sb\n0.134145 0.002741 0.177041 Sb\n0.133868 0.999520 0.677747 Sb\n0.983045 0.546059 0.051951 Sb\n0.985098 0.544592 0.552554 Sb\n0.918946 0.289607 0.149385 O\n0.921923 0.295314 0.648272 O\n0.856097 0.789748 0.706488 O\n0.862561 0.784873 0.203785 O\n0.845065 0.165238 0.349141 O\n0.843834 0.163032 0.847739 O\n0.821530 0.837468 0.505022 O\n0.820335 0.841222 0.004776 O\n0.680111 0.341894 0.254397 O\n0.679073 0.342964 0.755167 O\n0.657865 0.661165 0.598767 O\n0.656132 0.664442 0.098600 O\n0.637345 0.283700 0.952108 O\n0.631709 0.279706 0.452372 O\n0.576462 0.788459 0.400825 O\n0.578566 0.791093 0.900326 O\n0.422428 0.204481 0.648290 O\n0.421115 0.209392 0.150583 O\n0.355896 0.710245 0.706326 O\n0.363027 0.716656 0.202128 O\n0.345143 0.334845 0.348707 O\n0.343734 0.334438 0.848733 O\n0.321551 0.662392 0.504912 O\n0.321402 0.658137 0.004568 O\n0.180558 0.156953 0.255228 O\n0.179453 0.158809 0.754592 O\n0.156007 0.838135 0.098108 O\n0.157826 0.838615 0.598732 O\n0.131961 0.219634 0.452433 O\n0.137395 0.215680 0.953790 O\n0.081125 0.710906 0.899314 O\n0.076424 0.711038 0.400837 O\n",
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{
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"structure_string": "Nb4 Te6\n1.0\n1.851668 7.630620 0.000000\n-1.851668 7.630620 0.000000\n0.000000 5.870123 8.895236\nNb Te\n4 6\ndirect\n0.333586 0.333586 0.881351 Nb\n0.666414 0.666414 0.118649 Nb\n0.243879 0.243879 0.626104 Nb\n0.756121 0.756121 0.373896 Nb\n0.589012 0.589012 0.677597 Te\n0.128811 0.128811 0.956358 Te\n0.877126 0.877126 0.649167 Te\n0.122874 0.122874 0.350833 Te\n0.410988 0.410988 0.322403 Te\n0.871189 0.871189 0.043642 Te\n",
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"volume": 251.36824807624706,
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"formula_full": "Nb4 Te6",
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{
"id": "mp-1222143",
"created_at": "2022-09-04T14:42:06.954372Z",
"structure_string": "Mg3 In1 Ag4\n1.0\n7.929736 -2.374681 0.000000\n7.929736 2.374681 0.000000\n7.218602 0.000000 4.051125\nMg In Ag\n3 1 4\ndirect\n0.249157 0.249157 0.249157 Mg\n0.750843 0.750843 0.750843 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 In\n0.873428 0.873428 0.873428 Ag\n0.376390 0.376390 0.376390 Ag\n0.126572 0.126572 0.126572 Ag\n0.623610 0.623610 0.623610 Ag\n",
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"formula_full": "Mg3 In1 Ag4",
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{
"id": "mp-865514",
"created_at": "2022-09-04T14:42:06.955335Z",
"structure_string": "Y1 Sn1 Au2\n1.0\n0.000000 3.533180 3.533180\n3.533180 0.000000 3.533180\n3.533180 3.533180 0.000000\nY Sn Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Sn\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
"id": "mp-13743",
"created_at": "2022-09-04T14:42:06.967780Z",
"structure_string": "K6 Ga2 O6\n1.0\n5.644906 3.587502 0.000000\n-5.644906 3.587502 0.000000\n0.000000 1.347020 6.453228\nK Ga O\n6 2 6\ndirect\n0.373291 0.373291 0.350596 K\n0.742063 0.257937 0.000000 K\n0.804592 0.195408 0.500000 K\n0.257937 0.742063 0.000000 K\n0.626709 0.626709 0.649404 K\n0.195408 0.804592 0.500000 K\n0.170137 0.170137 0.851837 Ga\n0.829863 0.829863 0.148163 Ga\n0.427800 0.156100 0.734198 O\n0.100426 0.100426 0.154511 O\n0.899574 0.899574 0.845489 O\n0.572200 0.843900 0.265802 O\n0.843900 0.572200 0.265802 O\n0.156100 0.427800 0.734198 O\n",
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{
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"structure_string": "Cs2 Dy2 Zn2 Se6\n1.0\n2.107600 -8.044790 0.000000\n2.107600 8.044790 0.000000\n0.000000 0.000000 10.993424\nCs Dy Zn Se\n2 2 2 6\ndirect\n0.258568 0.741432 0.250000 Cs\n0.741432 0.258568 0.750000 Cs\n0.000000 0.000000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.539889 0.460111 0.250000 Zn\n0.460111 0.539889 0.750000 Zn\n0.616948 0.383052 0.441824 Se\n0.383052 0.616948 0.558176 Se\n0.616948 0.383052 0.058176 Se\n0.383052 0.616948 0.941824 Se\n0.945642 0.054358 0.250000 Se\n0.054358 0.945642 0.750000 Se\n",
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{
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{
"id": "mp-26191",
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"structure_string": "Li6 Ni4 P10 O32\n1.0\n6.867353 0.000000 0.000000\n0.000000 5.006526 0.000000\n0.000000 0.683971 18.127430\nLi Ni P O\n6 4 10 32\ndirect\n0.326975 0.738982 0.033554 Li\n0.984441 0.500000 0.250000 Li\n0.326975 0.261018 0.466446 Li\n0.673025 0.738982 0.533554 Li\n0.015559 0.500000 0.750000 Li\n0.673025 0.261018 0.966446 Li\n0.823169 0.733589 0.090194 Ni\n0.823169 0.266411 0.409806 Ni\n0.176831 0.733589 0.590194 Ni\n0.176831 0.266411 0.909806 Ni\n0.876272 0.773690 0.915177 P\n0.467579 0.737690 0.875515 P\n0.243067 0.000000 0.750000 P\n0.467579 0.262310 0.624485 P\n0.123728 0.226310 0.084823 P\n0.532421 0.262310 0.124485 P\n0.756933 0.000000 0.250000 P\n0.532421 0.737690 0.375515 P\n0.123728 0.773690 0.415177 P\n0.876272 0.226310 0.584823 P\n0.793459 0.621118 0.983339 O\n0.379058 0.919891 0.931407 O\n0.921824 0.065957 0.929345 O\n0.448758 0.440124 0.892263 O\n0.206541 0.378882 0.016661 O\n0.620942 0.080109 0.068593 O\n0.078176 0.934043 0.070655 O\n0.551242 0.559876 0.107737 O\n0.974481 0.384506 0.127935 O\n0.310193 0.198021 0.142675 O\n0.870188 0.823251 0.200199 O\n0.613124 0.196528 0.205896 O\n0.613124 0.803472 0.294104 O\n0.870188 0.176749 0.299801 O\n0.310193 0.801979 0.357325 O\n0.974481 0.615494 0.372065 O\n0.551242 0.440124 0.392263 O\n0.078176 0.065957 0.429345 O\n0.620942 0.919891 0.431407 O\n0.206541 0.621118 0.483339 O\n0.793459 0.378882 0.516661 O\n0.379058 0.080109 0.568593 O\n0.921824 0.934043 0.570655 O\n0.448758 0.559876 0.607737 O\n0.025519 0.384506 0.627935 O\n0.689807 0.198021 0.642675 O\n0.129812 0.823251 0.700199 O\n0.386876 0.196528 0.705896 O\n0.386876 0.803472 0.794104 O\n0.129812 0.176749 0.799801 O\n0.689807 0.801979 0.857325 O\n0.025519 0.615494 0.872065 O\n",
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{
"id": "mp-756615",
"created_at": "2022-09-04T14:42:06.935108Z",
"structure_string": "Li6 Cr6 Ni2 O16\n1.0\n-0.000070 3.043592 -4.981952\n-3.312322 8.180914 4.998086\n5.147838 -1.526443 2.487924\nLi Cr Ni O\n6 6 2 16\ndirect\n0.999818 0.999904 0.499819 Li\n0.499822 0.499909 0.499819 Li\n0.250207 0.250019 0.500024 Li\n0.750182 0.749985 0.499975 Li\n0.500002 0.000098 0.500183 Li\n0.000007 0.500093 0.500184 Li\n0.251220 0.750411 0.999453 Cr\n0.998239 0.500000 0.000001 Cr\n0.251770 0.249589 0.000547 Cr\n0.751146 0.250472 0.999447 Cr\n0.498204 0.000000 0.000000 Cr\n0.751703 0.749527 0.000553 Cr\n0.499298 0.500001 0.000002 Ni\n0.999226 0.000000 0.000000 Ni\n0.887676 0.628537 0.772627 O\n0.387664 0.128560 0.772635 O\n0.115048 0.371461 0.227372 O\n0.615029 0.871438 0.227364 O\n0.656658 0.885472 0.787380 O\n0.156762 0.385520 0.787362 O\n0.392966 0.621368 0.785308 O\n0.892917 0.121459 0.785293 O\n0.127732 0.885807 0.785138 O\n0.627680 0.385846 0.785170 O\n0.342591 0.114192 0.214866 O\n0.842508 0.614155 0.214836 O\n0.607652 0.378631 0.214692 O\n0.107620 0.878541 0.214708 O\n0.869270 0.114528 0.212620 O\n0.369393 0.614480 0.212638 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 4.191558106475088,
"density_atomic": 0.10416297059353469,
"volume": 288.0102192655984,
"volume_molar": 5.781460269119658,
"formula_full": "Li6 Cr6 Ni2 O16",
"formula_reduced": "Li3Cr3NiO8",
"formula_anonymous": "AB3C3D8",
"energy": -222.80448074,
"energy_per_atom": -7.426816024666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.73648074,
"band_gap": 0.3500000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.852000Z",
"spacegroup": 166
},
{
"id": "mp-1025167",
"created_at": "2022-09-04T14:42:06.941947Z",
"structure_string": "Hf1 V2 Ga4\n1.0\n-3.232010 3.232010 2.593883\n3.232010 -3.232010 2.593883\n3.232010 3.232010 -2.593883\nHf V Ga\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Hf\n0.250000 0.750000 0.500000 V\n0.750000 0.250000 0.500000 V\n0.302323 0.302323 0.604646 Ga\n0.697677 0.697677 0.395354 Ga\n0.697677 0.302323 0.000000 Ga\n0.302323 0.697677 0.000000 Ga\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Hf",
"V",
"Ga"
],
"chemical_system": "Ga-Hf-V",
"density": 8.568621765747146,
"density_atomic": 0.06458657789644086,
"volume": 108.38165185379401,
"volume_molar": 9.324136618069463,
"formula_full": "Hf1 V2 Ga4",
"formula_reduced": "Hf(VGa2)2",
"formula_anonymous": "AB2C4",
"energy": -42.68029915,
"energy_per_atom": -6.0971855928571435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.68029915,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.265000Z",
"spacegroup": 139
}
]
}