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{
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"structure_string": "Ho1 Mn2 Ge2\n1.0\n-1.963138 1.963138 5.429658\n1.963138 -1.963138 5.429658\n1.963138 1.963138 -5.429658\nHo Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.618445 0.618445 0.000000 Ge\n0.381555 0.381555 0.000000 Ge\n",
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{
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{
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"formula_full": "Na3 Sb1 F6",
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"spacegroup": 2
},
{
"id": "mp-1190065",
"created_at": "2022-09-04T14:48:00.935672Z",
"structure_string": "Nd2 Ga2 Co15\n1.0\n4.767122 -4.226818 0.000000\n4.767122 4.226818 0.000000\n1.019371 0.000000 6.289064\nNd Ga Co\n2 2 15\ndirect\n0.648741 0.648741 0.648741 Nd\n0.351259 0.351259 0.351259 Nd\n0.893094 0.893094 0.893094 Ga\n0.106906 0.106906 0.106906 Ga\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.713712 0.286288 0.000000 Co\n0.000000 0.713712 0.286288 Co\n0.286288 0.000000 0.713712 Co\n0.000000 0.286288 0.713712 Co\n0.713712 0.000000 0.286288 Co\n0.286288 0.713712 0.000000 Co\n0.347979 0.347979 0.849776 Co\n0.849776 0.347979 0.347979 Co\n0.347979 0.849776 0.347979 Co\n0.652021 0.652021 0.150224 Co\n0.150224 0.652021 0.652021 Co\n0.652021 0.150224 0.652021 Co\n",
"nsites": 19,
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"formula_full": "Nd2 Ga2 Co15",
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},
{
"id": "mp-1191629",
"created_at": "2022-09-04T14:48:01.039159Z",
"structure_string": "Mo4 N4 O14\n1.0\n-7.259058 0.000000 0.000000\n1.924350 7.365016 0.000000\n-0.270162 -1.417412 -8.009116\nMo N O\n4 4 14\ndirect\n0.222246 0.077325 0.661010 Mo\n0.777754 0.922675 0.338990 Mo\n0.268331 0.303402 0.075784 Mo\n0.731669 0.696598 0.924216 Mo\n0.776738 0.474566 0.405456 N\n0.223262 0.525434 0.594544 N\n0.740908 0.064977 0.839464 N\n0.259092 0.935023 0.160536 N\n0.176455 0.252128 0.848533 O\n0.823545 0.747872 0.151467 O\n0.297311 0.922926 0.756154 O\n0.702689 0.077074 0.243846 O\n0.413754 0.184309 0.555712 O\n0.586246 0.815691 0.444288 O\n0.173100 0.464513 0.199561 O\n0.826900 0.535487 0.800439 O\n0.821766 0.935892 0.837981 O\n0.178234 0.064108 0.162019 O\n0.972203 0.091755 0.505460 O\n0.027797 0.908245 0.494540 O\n0.512881 0.364700 0.090534 O\n0.487119 0.635300 0.909466 O\n",
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"density_atomic": 0.05137882120293938,
"volume": 428.1919959413429,
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"formula_full": "Mo4 N4 O14",
"formula_reduced": "Mo2N2O7",
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"energy": -155.43990932,
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"updated_at": "2021-11-28T01:38:24.980000Z",
"spacegroup": 2
},
{
"id": "mp-560038",
"created_at": "2022-09-04T14:48:00.519674Z",
"structure_string": "Mn6 B14 I2 O26\n1.0\n0.000000 6.222034 6.222034\n6.222034 0.000000 6.222034\n6.222034 6.222034 0.000000\nMn B I O\n6 14 2 26\ndirect\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.079603 0.079603 0.761191 B\n0.761191 0.079603 0.079603 B\n0.261191 0.579603 0.579603 B\n0.579603 0.579603 0.261191 B\n0.250000 0.250000 0.750000 B\n0.250000 0.750000 0.250000 B\n0.750000 0.250000 0.750000 B\n0.579603 0.579603 0.579603 B\n0.750000 0.250000 0.250000 B\n0.750000 0.750000 0.250000 B\n0.579603 0.261191 0.579603 B\n0.079603 0.761191 0.079603 B\n0.079603 0.079603 0.079603 B\n0.250000 0.750000 0.750000 B\n0.250000 0.250000 0.250000 I\n0.750000 0.750000 0.750000 I\n0.703759 0.250575 0.936274 O\n0.500000 0.500000 0.500000 O\n0.936274 0.109391 0.703759 O\n0.436274 0.750575 0.203759 O\n0.936274 0.250575 0.109391 O\n0.000000 0.000000 0.000000 O\n0.609391 0.436274 0.203759 O\n0.203759 0.750575 0.609391 O\n0.203759 0.436274 0.750575 O\n0.250575 0.703759 0.109391 O\n0.609391 0.203759 0.750575 O\n0.436274 0.203759 0.609391 O\n0.936274 0.703759 0.250575 O\n0.109391 0.250575 0.703759 O\n0.750575 0.436274 0.609391 O\n0.203759 0.609391 0.436274 O\n0.750575 0.203759 0.436274 O\n0.703759 0.936274 0.109391 O\n0.436274 0.609391 0.750575 O\n0.750575 0.609391 0.203759 O\n0.703759 0.109391 0.250575 O\n0.250575 0.109391 0.936274 O\n0.609391 0.750575 0.436274 O\n0.109391 0.703759 0.936274 O\n0.250575 0.936274 0.703759 O\n0.109391 0.936274 0.250575 O\n",
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"density": 3.966547054569432,
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"volume": 481.75600364909184,
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"formula_full": "Mn6 B14 I2 O26",
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{
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"structure_string": "K5 Na1 V2 Mo6 O30\n1.0\n-0.449682 0.000000 -9.215933\n-6.092984 -6.412005 -4.891702\n-6.092984 6.412005 -4.891702\nK Na V Mo O\n5 1 2 6 30\ndirect\n0.000000 0.500000 0.500000 K\n0.655728 0.997415 0.605656 K\n0.655728 0.605656 0.997415 K\n0.344272 0.002585 0.394344 K\n0.344272 0.394344 0.002585 K\n0.500000 0.000000 0.000000 Na\n0.749110 0.119591 0.119591 V\n0.250890 0.880409 0.880409 V\n0.091410 0.892340 0.239220 Mo\n0.091410 0.239220 0.892340 Mo\n0.908590 0.107660 0.760780 Mo\n0.908590 0.760780 0.107660 Mo\n0.900184 0.275698 0.275698 Mo\n0.099816 0.724302 0.724302 Mo\n0.038689 0.772296 0.384788 O\n0.038689 0.384788 0.772296 O\n0.961311 0.227704 0.615212 O\n0.961311 0.615212 0.227704 O\n0.312865 0.870316 0.197128 O\n0.312865 0.197128 0.870316 O\n0.687135 0.129684 0.802872 O\n0.687135 0.802872 0.129684 O\n0.913457 0.085087 0.371437 O\n0.913457 0.371437 0.085087 O\n0.086543 0.914913 0.628563 O\n0.086543 0.628563 0.914913 O\n0.812093 0.943419 0.236759 O\n0.812093 0.236759 0.943419 O\n0.187907 0.056581 0.763241 O\n0.187907 0.763241 0.056581 O\n0.060541 0.059168 0.059168 O\n0.939459 0.940832 0.940832 O\n0.739247 0.422639 0.422639 O\n0.260753 0.577361 0.577361 O\n0.132801 0.231917 0.231917 O\n0.867199 0.768083 0.768083 O\n0.677137 0.257915 0.257915 O\n0.322863 0.742085 0.742085 O\n0.544331 0.144443 0.144443 O\n0.455669 0.855557 0.855557 O\n0.429718 0.235425 0.469988 O\n0.429718 0.469988 0.235425 O\n0.570282 0.764575 0.530012 O\n0.570282 0.530012 0.764575 O\n",
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{
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{
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{
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{
"id": "mp-756151",
"created_at": "2022-09-04T14:48:00.756700Z",
"structure_string": "Li4 Cr5 W1 O12\n1.0\n4.577169 2.605284 0.000000\n-4.577169 2.605284 0.000000\n0.000000 1.060910 10.305220\nLi Cr W O\n4 5 1 12\ndirect\n0.876688 0.539720 0.290773 Li\n0.460280 0.123312 0.709227 Li\n0.539720 0.876688 0.290773 Li\n0.123312 0.460280 0.709227 Li\n0.836448 0.163552 0.500000 Cr\n0.666733 0.333267 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.333267 0.666733 0.000000 Cr\n0.163552 0.836448 0.500000 Cr\n0.000000 0.000000 0.000000 W\n0.015238 0.353202 0.899790 O\n0.646798 0.984762 0.100210 O\n0.812016 0.466917 0.603670 O\n0.533083 0.187984 0.396330 O\n0.843903 0.843903 0.395431 O\n0.695701 0.695701 0.905060 O\n0.304299 0.304299 0.094940 O\n0.156097 0.156097 0.604569 O\n0.466917 0.812016 0.603670 O\n0.187984 0.533083 0.396330 O\n0.353202 0.015238 0.899790 O\n0.984762 0.646798 0.100210 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Cr",
"W",
"O"
],
"chemical_system": "Cr-Li-O-W",
"density": 4.483336484741164,
"density_atomic": 0.0895124403272197,
"volume": 245.7758934911984,
"volume_molar": 6.727713754630749,
"formula_full": "Li4 Cr5 W1 O12",
"formula_reduced": "Li4Cr5WO12",
"formula_anonymous": "AB4C5D12",
"energy": -178.81740184999998,
"energy_per_atom": -8.128063720454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.14040185,
"band_gap": 1.1633999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.860000Z",
"spacegroup": 12
},
{
"id": "mp-754238",
"created_at": "2022-09-04T14:48:00.760348Z",
"structure_string": "Li2 Cu1 Bi1 O4\n1.0\n-2.175291 2.175291 4.671839\n2.175291 -2.175291 4.671839\n2.175291 2.175291 -4.671839\nLi Cu Bi O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Bi\n0.997937 0.497937 0.500000 O\n0.238312 0.238312 0.000000 O\n0.761688 0.761688 0.000000 O\n0.502063 0.002063 0.500000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Cu-Li-O",
"density": 6.580184128144283,
"density_atomic": 0.09047058568653944,
"volume": 88.42653044955661,
"volume_molar": 6.656462666070699,
"formula_full": "Li2 Cu1 Bi1 O4",
"formula_reduced": "Li2CuBiO4",
"formula_anonymous": "ABC2D4",
"energy": -43.94340627,
"energy_per_atom": -5.49292578375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.19540627,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0466638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.493000Z",
"spacegroup": 119
}
]
}