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{
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{
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{
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"formula_full": "Zn1 Cr1 F6",
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{
"id": "mp-1194813",
"created_at": "2022-09-04T14:45:41.288051Z",
"structure_string": "Rh8 Se36 Br24\n1.0\n-6.386602 6.386602 12.843429\n6.386602 -6.386602 12.843429\n6.386602 6.386602 -12.843429\nRh Se Br\n8 36 24\ndirect\n0.120625 0.589625 0.744226 Rh\n0.845399 0.376399 0.255774 Rh\n0.126399 0.370625 0.031000 Rh\n0.339625 0.095399 0.969000 Rh\n0.629375 0.660375 0.755774 Rh\n0.904601 0.873601 0.244226 Rh\n0.623601 0.879375 0.469000 Rh\n0.410375 0.154601 0.531000 Rh\n0.046347 0.404971 0.362134 Se\n0.042837 0.684213 0.637866 Se\n0.434213 0.296347 0.141376 Se\n0.154971 0.292837 0.858624 Se\n0.703653 0.845029 0.137866 Se\n0.707163 0.565787 0.862134 Se\n0.315787 0.953653 0.358624 Se\n0.595029 0.957163 0.641376 Se\n0.937469 0.496690 0.624598 Se\n0.872093 0.312871 0.375402 Se\n0.062871 0.187469 0.940779 Se\n0.246690 0.122093 0.059221 Se\n0.812531 0.753310 0.875402 Se\n0.877907 0.937129 0.124598 Se\n0.687129 0.062531 0.559221 Se\n0.503310 0.127907 0.440779 Se\n0.582252 0.827259 0.909170 Se\n0.918090 0.673082 0.090830 Se\n0.423082 0.832252 0.254993 Se\n0.577259 0.168090 0.745007 Se\n0.167748 0.422741 0.590830 Se\n0.831910 0.576918 0.409170 Se\n0.326918 0.417748 0.245007 Se\n0.172741 0.081910 0.754993 Se\n0.691155 0.995723 0.025887 Se\n0.969836 0.665267 0.974113 Se\n0.415267 0.941155 0.195431 Se\n0.745723 0.219836 0.804569 Se\n0.058845 0.254277 0.474113 Se\n0.780164 0.584733 0.525887 Se\n0.334733 0.308845 0.304569 Se\n0.004277 0.030164 0.695431 Se\n0.106108 0.606108 0.500000 Se\n0.356108 0.356108 0.000000 Se\n0.643892 0.643892 0.000000 Se\n0.393892 0.893892 0.500000 Se\n0.268035 0.879740 0.806027 Br\n0.073713 0.462008 0.193973 Br\n0.212008 0.518035 0.888295 Br\n0.629740 0.323713 0.111705 Br\n0.481965 0.370260 0.693973 Br\n0.676287 0.787992 0.306027 Br\n0.537992 0.731965 0.611705 Br\n0.120260 0.926287 0.388295 Br\n0.438646 0.042565 0.864979 Br\n0.177586 0.573667 0.135021 Br\n0.323667 0.688646 0.896081 Br\n0.792565 0.427586 0.103919 Br\n0.311354 0.207435 0.635021 Br\n0.572414 0.676333 0.364979 Br\n0.426333 0.561354 0.603919 Br\n0.957435 0.822414 0.396081 Br\n0.659798 0.481124 0.573603 Br\n0.907521 0.086195 0.426397 Br\n0.836195 0.909798 0.678674 Br\n0.231124 0.157521 0.321326 Br\n0.090202 0.768876 0.926397 Br\n0.842479 0.163805 0.073603 Br\n0.913805 0.340202 0.821326 Br\n0.518876 0.092479 0.178674 Br\n",
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"density_atomic": 0.032451010641134675,
"volume": 2095.466324669829,
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"formula_full": "Rh8 Se36 Br24",
"formula_reduced": "Rh2(Se3Br2)3",
"formula_anonymous": "A2B6C9",
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"spacegroup": 88
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{
"id": "mp-974617",
"created_at": "2022-09-04T14:45:41.293997Z",
"structure_string": "Hg3 Pd1\n1.0\n4.364950 0.000000 0.000000\n0.000000 4.364950 0.000000\n0.000000 0.000000 4.364950\nHg Pd\n3 1\ndirect\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Pd\n",
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"spacegroup": 221
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{
"id": "mp-1017463",
"created_at": "2022-09-04T14:45:41.358456Z",
"structure_string": "La2 Hf2 Mg12\n1.0\n5.238810 0.000000 0.000000\n0.000000 6.617540 0.000000\n0.000000 0.000000 11.468514\nLa Hf Mg\n2 2 12\ndirect\n0.500000 0.500000 0.664729 La\n0.500000 0.000000 0.164729 La\n0.500000 0.000000 0.662018 Hf\n0.500000 0.500000 0.162018 Hf\n0.500000 0.748927 0.916958 Mg\n0.500000 0.251073 0.916958 Mg\n0.000000 0.237344 0.584037 Mg\n0.000000 0.762656 0.584037 Mg\n0.000000 0.500000 0.840649 Mg\n0.000000 0.000000 0.830612 Mg\n0.500000 0.248927 0.416958 Mg\n0.500000 0.751073 0.416958 Mg\n0.000000 0.737344 0.084037 Mg\n0.000000 0.262656 0.084037 Mg\n0.000000 0.000000 0.340649 Mg\n0.000000 0.500000 0.330612 Mg\n",
"nsites": 16,
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"elements": [
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"density": 3.8693244866400205,
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{
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"structure_string": "La2 Co16 P10\n1.0\n3.570127 0.000000 0.000000\n0.000000 9.281723 0.000000\n0.000000 0.000000 10.454388\nLa Co P\n2 16 10\ndirect\n0.000000 0.822650 0.000000 La\n0.500000 0.177350 0.500000 La\n0.000000 0.520814 0.167065 Co\n0.500000 0.479186 0.332935 Co\n0.000000 0.520814 0.832935 Co\n0.500000 0.479186 0.667065 Co\n0.000000 0.110763 0.245778 Co\n0.500000 0.889237 0.254222 Co\n0.000000 0.110763 0.754222 Co\n0.500000 0.889237 0.745778 Co\n0.000000 0.696253 0.359316 Co\n0.500000 0.303747 0.140684 Co\n0.000000 0.696253 0.640684 Co\n0.500000 0.303747 0.859316 Co\n0.000000 0.151092 0.000000 Co\n0.500000 0.848908 0.500000 Co\n0.500000 0.545999 0.000000 Co\n0.000000 0.454001 0.500000 Co\n0.000000 0.931532 0.379414 P\n0.500000 0.068468 0.120586 P\n0.000000 0.931532 0.620586 P\n0.500000 0.068468 0.879414 P\n0.000000 0.339815 0.306781 P\n0.500000 0.660185 0.193219 P\n0.000000 0.339815 0.693219 P\n0.500000 0.660185 0.806781 P\n0.000000 0.385318 0.000000 P\n0.500000 0.614682 0.500000 P\n",
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{
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{
"id": "mp-1200811",
"created_at": "2022-09-04T14:45:41.679243Z",
"structure_string": "Mg12 B24 H96\n1.0\n-7.960975 7.960975 7.960975\n7.960975 -7.960975 7.960975\n7.960975 7.960975 -7.960975\nMg B H\n12 24 96\ndirect\n0.375000 0.250000 0.625000 Mg\n0.125000 0.750000 0.875000 Mg\n0.250000 0.625000 0.375000 Mg\n0.750000 0.875000 0.125000 Mg\n0.625000 0.375000 0.250000 Mg\n0.875000 0.125000 0.750000 Mg\n0.625000 0.750000 0.375000 Mg\n0.875000 0.250000 0.125000 Mg\n0.750000 0.375000 0.625000 Mg\n0.250000 0.125000 0.875000 Mg\n0.375000 0.625000 0.750000 Mg\n0.125000 0.875000 0.250000 Mg\n0.370001 0.435000 0.685000 B\n0.250000 0.685000 0.815000 B\n0.250000 0.065000 0.435000 B\n0.129999 0.815000 0.065000 B\n0.435000 0.685000 0.370001 B\n0.685000 0.815000 0.250000 B\n0.065000 0.435000 0.250000 B\n0.815000 0.065000 0.129999 B\n0.685000 0.370001 0.435000 B\n0.815000 0.250000 0.685000 B\n0.435000 0.250000 0.065000 B\n0.065000 0.129999 0.815000 B\n0.629999 0.565000 0.315000 B\n0.750000 0.315000 0.185000 B\n0.750000 0.935000 0.565000 B\n0.870001 0.185000 0.935000 B\n0.565000 0.315000 0.629999 B\n0.315000 0.185000 0.750000 B\n0.935000 0.565000 0.750000 B\n0.185000 0.935000 0.870001 B\n0.315000 0.629999 0.565000 B\n0.185000 0.750000 0.315000 B\n0.565000 0.750000 0.935000 B\n0.935000 0.870001 0.185000 B\n0.304687 0.351462 0.582513 H\n0.268949 0.722175 0.917487 H\n0.231051 0.148538 0.453226 H\n0.195313 0.777825 0.046774 H\n0.351462 0.582513 0.304687 H\n0.722175 0.917487 0.268949 H\n0.148538 0.453226 0.231051 H\n0.777825 0.046774 0.195313 H\n0.582513 0.304687 0.351462 H\n0.917487 0.268949 0.722175 H\n0.453226 0.231051 0.148538 H\n0.046774 0.195313 0.777825 H\n0.695313 0.648538 0.417487 H\n0.731051 0.277825 0.082513 H\n0.768949 0.851462 0.546774 H\n0.804687 0.222175 0.953226 H\n0.648538 0.417487 0.695313 H\n0.277825 0.082513 0.731051 H\n0.851462 0.546774 0.768949 H\n0.222175 0.953226 0.804687 H\n0.417487 0.695313 0.648538 H\n0.082513 0.731051 0.277825 H\n0.546774 0.768949 0.851462 H\n0.953226 0.804687 0.222175 H\n0.804687 0.082513 0.851462 H\n0.768949 0.417487 0.222175 H\n0.731051 0.953226 0.648538 H\n0.695313 0.546774 0.277825 H\n0.851462 0.804687 0.082513 H\n0.222175 0.768949 0.417487 H\n0.648538 0.731051 0.953226 H\n0.277825 0.695313 0.546774 H\n0.082513 0.851462 0.804687 H\n0.417487 0.222175 0.768949 H\n0.953226 0.648538 0.731051 H\n0.546774 0.277825 0.695313 H\n0.195313 0.917487 0.148538 H\n0.231051 0.582513 0.777825 H\n0.268949 0.046774 0.351462 H\n0.304687 0.453226 0.722175 H\n0.148538 0.195313 0.917487 H\n0.777825 0.231051 0.582513 H\n0.351462 0.268949 0.046774 H\n0.722175 0.304687 0.453226 H\n0.917487 0.148538 0.195313 H\n0.582513 0.777825 0.231051 H\n0.046774 0.351462 0.268949 H\n0.453226 0.722175 0.304687 H\n0.435019 0.417741 0.754344 H\n0.163398 0.680675 0.745656 H\n0.336602 0.082259 0.517278 H\n0.064981 0.819325 0.982722 H\n0.417741 0.754344 0.435019 H\n0.680675 0.745656 0.163398 H\n0.082259 0.517278 0.336602 H\n0.819325 0.982722 0.064981 H\n0.754344 0.435019 0.417741 H\n0.745656 0.163398 0.680675 H\n0.517278 0.336602 0.082259 H\n0.982722 0.064981 0.819325 H\n0.564981 0.582259 0.245656 H\n0.836602 0.319325 0.254344 H\n0.663398 0.917741 0.482722 H\n0.935019 0.180675 0.017278 H\n0.582259 0.245656 0.564981 H\n0.319325 0.254344 0.836602 H\n0.917741 0.482722 0.663398 H\n0.180675 0.017278 0.935019 H\n0.245656 0.564981 0.582259 H\n0.254344 0.836602 0.319325 H\n0.482722 0.663398 0.917741 H\n0.017278 0.935019 0.180675 H\n0.935019 0.254344 0.917741 H\n0.663398 0.245656 0.180675 H\n0.836602 0.017278 0.582259 H\n0.564981 0.482722 0.319325 H\n0.917741 0.935019 0.254344 H\n0.180675 0.663398 0.245656 H\n0.582259 0.836602 0.017278 H\n0.319325 0.564981 0.482722 H\n0.254344 0.917741 0.935019 H\n0.245656 0.180675 0.663398 H\n0.017278 0.582259 0.836602 H\n0.482722 0.319325 0.564981 H\n0.064981 0.745656 0.082259 H\n0.336602 0.754344 0.819325 H\n0.163398 0.982722 0.417741 H\n0.435019 0.517278 0.680675 H\n0.082259 0.064981 0.745656 H\n0.819325 0.336602 0.754344 H\n0.417741 0.163398 0.982722 H\n0.680675 0.435019 0.517278 H\n0.745656 0.082259 0.064981 H\n0.754344 0.819325 0.336602 H\n0.982722 0.417741 0.163398 H\n0.517278 0.680675 0.435019 H\n",
"nsites": 132,
"nelements": 3,
"elements": [
"Mg",
"B",
"H"
],
"chemical_system": "B-H-Mg",
"density": 0.5330759409983183,
"density_atomic": 0.06540563396921899,
"volume": 2018.1747655274078,
"volume_molar": 9.20737311839852,
"formula_full": "Mg12 B24 H96",
"formula_reduced": "Mg(BH4)2",
"formula_anonymous": "AB2C8",
"energy": -550.79396819,
"energy_per_atom": -4.172681577196969,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -533.60996819,
"band_gap": 6.7129,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1617155,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.579000Z",
"spacegroup": 230
},
{
"id": "mp-27829",
"created_at": "2022-09-04T14:45:41.997268Z",
"structure_string": "Rb2 Se1 Cl6\n1.0\n0.000000 5.163608 5.163608\n5.163608 0.000000 5.163608\n5.163608 5.163608 0.000000\nRb Se Cl\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Se\n0.764456 0.764456 0.235544 Cl\n0.764456 0.235544 0.764456 Cl\n0.235544 0.764456 0.235544 Cl\n0.235544 0.235544 0.764456 Cl\n0.235544 0.764456 0.764456 Cl\n0.764456 0.235544 0.235544 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Rb",
"Se",
"Cl"
],
"chemical_system": "Cl-Rb-Se",
"density": 2.7898297614054726,
"density_atomic": 0.032685318315078184,
"volume": 275.3529861096129,
"volume_molar": 18.42460490042682,
"formula_full": "Rb2 Se1 Cl6",
"formula_reduced": "Rb2SeCl6",
"formula_anonymous": "AB2C6",
"energy": -30.35553853,
"energy_per_atom": -3.3728376144444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -26.67153853,
"band_gap": 2.6051,
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"is_magnetic": false,
"total_magnetization": 0.000462,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.539000Z",
"spacegroup": 225
},
{
"id": "mp-1111694",
"created_at": "2022-09-04T14:45:41.295739Z",
"structure_string": "K3 Mn1 F6\n1.0\n6.304504 0.000000 0.000000\n3.152252 5.459861 0.000000\n3.152252 1.819953 5.147606\nK Mn F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Mn\n0.219133 0.780867 0.219133 F\n0.780867 0.780867 0.219133 F\n0.780867 0.219133 0.780867 F\n0.780867 0.219133 0.219133 F\n0.219133 0.780867 0.780867 F\n0.219133 0.219133 0.780867 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Mn",
"F"
],
"chemical_system": "F-K-Mn",
"density": 2.682355713198867,
"density_atomic": 0.056436775257692536,
"volume": 177.1894293098712,
"volume_molar": 10.67059684488114,
"formula_full": "K3 Mn1 F6",
"formula_reduced": "K3MnF6",
"formula_anonymous": "AB3C6",
"energy": -53.0444652,
"energy_per_atom": -5.30444652,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -48.6044652,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.9999271,
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"updated_at": "2021-11-28T01:37:17.043000Z",
"spacegroup": 225
},
{
"id": "mp-1077226",
"created_at": "2022-09-04T14:45:41.313502Z",
"structure_string": "Yb2 Sn2 Hg2\n1.0\n2.436378 -4.219931 0.000000\n2.436378 4.219931 0.000000\n0.000000 0.000000 7.706560\nYb Sn Hg\n2 2 2\ndirect\n0.000000 0.000000 0.251352 Yb\n0.000000 0.000000 0.751352 Yb\n0.333333 0.666667 0.038905 Sn\n0.666667 0.333333 0.538905 Sn\n0.333333 0.666667 0.439744 Hg\n0.666667 0.333333 0.939744 Hg\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Yb",
"Sn",
"Hg"
],
"chemical_system": "Hg-Sn-Yb",
"density": 10.31819273008926,
"density_atomic": 0.03786262076870433,
"volume": 158.4676358420321,
"volume_molar": 15.90524014908564,
"formula_full": "Yb2 Sn2 Hg2",
"formula_reduced": "YbSnHg",
"formula_anonymous": "ABC",
"energy": -15.08240835,
"energy_per_atom": -2.513734725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -15.08240835,
"band_gap": 0.0,
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"total_magnetization": 0.0001437,
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"updated_at": "2021-11-28T01:37:17.046000Z",
"spacegroup": 186
}
]
}