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"structure_string": "Se32 N16 Cl48\n1.0\n8.378213 0.000000 0.000000\n0.000000 13.367545 0.000000\n0.000000 0.000000 26.283440\nSe N Cl\n32 16 48\ndirect\n0.589230 0.297394 0.373755 Se\n0.089230 0.702606 0.126245 Se\n0.910770 0.797394 0.626245 Se\n0.410770 0.202606 0.873755 Se\n0.410770 0.702606 0.626245 Se\n0.910770 0.297394 0.873755 Se\n0.089230 0.202606 0.373755 Se\n0.589230 0.797394 0.126245 Se\n0.778063 0.445276 0.437348 Se\n0.278063 0.554724 0.062652 Se\n0.721937 0.945276 0.562652 Se\n0.221937 0.054724 0.937348 Se\n0.221937 0.554724 0.562652 Se\n0.721937 0.445276 0.937348 Se\n0.278063 0.054724 0.437348 Se\n0.778063 0.945276 0.062652 Se\n0.777404 0.903469 0.304417 Se\n0.277404 0.096531 0.195583 Se\n0.722596 0.403469 0.695583 Se\n0.222596 0.596531 0.804417 Se\n0.222596 0.096531 0.695583 Se\n0.722596 0.903469 0.804417 Se\n0.277404 0.596531 0.304417 Se\n0.777404 0.403469 0.195583 Se\n0.934758 0.809113 0.396170 Se\n0.434758 0.190887 0.103830 Se\n0.565242 0.309113 0.603830 Se\n0.065242 0.690887 0.896170 Se\n0.065242 0.190887 0.603830 Se\n0.565242 0.809113 0.896170 Se\n0.434758 0.690887 0.396170 Se\n0.934758 0.309113 0.103830 Se\n0.775191 0.351828 0.389750 N\n0.275191 0.648172 0.110250 N\n0.724809 0.851828 0.610250 N\n0.224809 0.148172 0.889750 N\n0.224809 0.648172 0.610250 N\n0.724809 0.351828 0.889750 N\n0.275191 0.148172 0.389750 N\n0.775191 0.851828 0.110250 N\n0.758328 0.835627 0.361763 N\n0.258328 0.164373 0.138237 N\n0.741672 0.335627 0.638237 N\n0.241672 0.664373 0.861763 N\n0.241672 0.164373 0.638237 N\n0.741672 0.835627 0.861763 N\n0.258328 0.664373 0.361763 N\n0.758328 0.335627 0.138237 N\n0.514564 0.899647 0.287429 Cl\n0.296990 0.773438 0.458666 Cl\n0.703010 0.726562 0.958666 Cl\n0.203010 0.273438 0.541334 Cl\n0.203010 0.773438 0.958666 Cl\n0.703010 0.226562 0.541334 Cl\n0.296990 0.273438 0.041334 Cl\n0.796990 0.726562 0.458666 Cl\n0.042111 0.970184 0.069965 Cl\n0.014564 0.600353 0.287429 Cl\n0.985436 0.899647 0.787429 Cl\n0.485436 0.100353 0.712571 Cl\n0.485436 0.600353 0.787429 Cl\n0.985436 0.399647 0.712571 Cl\n0.014564 0.100353 0.212571 Cl\n0.796990 0.226562 0.041334 Cl\n0.081782 0.404435 0.173613 Cl\n0.581782 0.595565 0.326387 Cl\n0.418218 0.904435 0.826387 Cl\n0.918218 0.095565 0.673613 Cl\n0.918218 0.595565 0.826387 Cl\n0.418218 0.404435 0.673613 Cl\n0.581782 0.095565 0.173613 Cl\n0.081782 0.904435 0.326387 Cl\n0.470417 0.912818 0.057595 Cl\n0.970417 0.087182 0.442405 Cl\n0.029583 0.412818 0.942405 Cl\n0.529583 0.587182 0.557595 Cl\n0.529583 0.087182 0.942405 Cl\n0.029583 0.912818 0.557595 Cl\n0.970417 0.587182 0.057595 Cl\n0.470417 0.412818 0.442405 Cl\n0.699920 0.199390 0.312746 Cl\n0.199920 0.800610 0.187254 Cl\n0.800080 0.699390 0.687254 Cl\n0.300080 0.300610 0.812746 Cl\n0.300080 0.800610 0.687254 Cl\n0.800080 0.199390 0.812746 Cl\n0.199920 0.300610 0.312746 Cl\n0.699920 0.699390 0.187254 Cl\n0.042111 0.470184 0.430035 Cl\n0.542111 0.529816 0.069965 Cl\n0.457889 0.970184 0.569965 Cl\n0.957889 0.029816 0.930035 Cl\n0.957889 0.529816 0.569965 Cl\n0.457889 0.470184 0.930035 Cl\n0.542111 0.029816 0.430035 Cl\n0.514564 0.399647 0.212571 Cl\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Se",
"N",
"Cl"
],
"chemical_system": "Cl-N-Se",
"density": 2.5117401792004106,
"density_atomic": 0.032612641433432774,
"volume": 2943.643807446576,
"volume_molar": 18.465663912235016,
"formula_full": "Se32 N16 Cl48",
"formula_reduced": "Se2NCl3",
"formula_anonymous": "AB2C3",
"energy": -366.70153852,
"energy_per_atom": -3.8198076929166667,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.45353852,
"band_gap": 1.3196,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.195000Z",
"spacegroup": 61
},
{
"id": "mp-530709",
"created_at": "2022-09-04T14:44:19.261133Z",
"structure_string": "Tl8 W24 Br56\n1.0\n14.129437 0.000000 0.000000\n0.000000 14.414605 0.000000\n0.000000 0.000000 14.451012\nTl W Br\n8 24 56\ndirect\n0.750000 0.250000 0.250000 Tl\n0.250000 0.750000 0.250000 Tl\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.500000 Tl\n0.750000 0.250000 0.750000 Tl\n0.250000 0.750000 0.750000 Tl\n0.500000 0.000000 0.000000 Tl\n0.000000 0.500000 0.000000 Tl\n0.622483 0.540410 0.029713 W\n0.877517 0.959590 0.029713 W\n0.530524 0.379871 0.041327 W\n0.969476 0.120129 0.041327 W\n0.458657 0.531619 0.119586 W\n0.041343 0.968381 0.119586 W\n0.458657 0.968381 0.380414 W\n0.041343 0.531619 0.380414 W\n0.969476 0.379871 0.458673 W\n0.530524 0.120129 0.458673 W\n0.877517 0.540410 0.470287 W\n0.622483 0.959590 0.470287 W\n0.377517 0.040410 0.529713 W\n0.122483 0.459590 0.529713 W\n0.469476 0.879871 0.541327 W\n0.030524 0.620129 0.541327 W\n0.958657 0.468381 0.619586 W\n0.541343 0.031619 0.619586 W\n0.958657 0.031619 0.880414 W\n0.541343 0.468381 0.880414 W\n0.469476 0.620129 0.958673 W\n0.030524 0.879871 0.958673 W\n0.122483 0.040410 0.970287 W\n0.377517 0.459590 0.970287 W\n0.305840 0.611831 0.047694 Br\n0.194160 0.888169 0.047694 Br\n0.793828 0.593801 0.071623 Br\n0.706172 0.906199 0.071623 Br\n0.575427 0.210186 0.097314 Br\n0.924573 0.289814 0.097314 Br\n0.550930 0.691210 0.107826 Br\n0.949070 0.808790 0.107826 Br\n0.367414 0.370803 0.131330 Br\n0.132586 0.129197 0.131330 Br\n0.888474 0.047055 0.191172 Br\n0.611526 0.452945 0.191172 Br\n0.097034 0.576487 0.210955 Br\n0.402966 0.923513 0.210955 Br\n0.402966 0.576487 0.289045 Br\n0.097034 0.923513 0.289045 Br\n0.611526 0.047055 0.308828 Br\n0.888474 0.452945 0.308828 Br\n0.367414 0.129197 0.368670 Br\n0.132586 0.370803 0.368670 Br\n0.949070 0.691210 0.392174 Br\n0.550930 0.808790 0.392174 Br\n0.924573 0.210186 0.402686 Br\n0.575427 0.289814 0.402686 Br\n0.706172 0.593801 0.428377 Br\n0.793828 0.906199 0.428377 Br\n0.194160 0.611831 0.452306 Br\n0.305840 0.888169 0.452306 Br\n0.694160 0.111831 0.547694 Br\n0.805840 0.388169 0.547694 Br\n0.206172 0.093801 0.571623 Br\n0.293828 0.406199 0.571623 Br\n0.424573 0.710186 0.597314 Br\n0.075427 0.789814 0.597314 Br\n0.449070 0.191210 0.607826 Br\n0.050930 0.308790 0.607826 Br\n0.867414 0.629197 0.631330 Br\n0.632586 0.870803 0.631330 Br\n0.111526 0.547055 0.691172 Br\n0.388474 0.952945 0.691172 Br\n0.902966 0.076487 0.710955 Br\n0.597034 0.423513 0.710955 Br\n0.597034 0.076487 0.789045 Br\n0.902966 0.423513 0.789045 Br\n0.388474 0.547055 0.808828 Br\n0.111526 0.952945 0.808828 Br\n0.867414 0.870803 0.868670 Br\n0.632586 0.629197 0.868670 Br\n0.050930 0.191210 0.892174 Br\n0.449070 0.308790 0.892174 Br\n0.075427 0.710186 0.902686 Br\n0.424573 0.789814 0.902686 Br\n0.293828 0.093801 0.928377 Br\n0.206172 0.406199 0.928377 Br\n0.805840 0.111831 0.952306 Br\n0.694160 0.388169 0.952306 Br\n",
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"elements": [
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"W",
"Br"
],
"chemical_system": "Br-Tl-W",
"density": 5.9362933646780505,
"density_atomic": 0.029899009909366763,
"volume": 2943.241273431979,
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"formula_full": "Tl8 W24 Br56",
"formula_reduced": "TlW3Br7",
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"energy": -501.32871664999993,
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"updated_at": "2021-11-28T01:36:36.750000Z",
"spacegroup": 48
},
{
"id": "mp-1095809",
"created_at": "2022-09-04T14:39:15.909459Z",
"structure_string": "Cs2 Rb1 Sb1\n1.0\n-7.860907 8.436551 11.089609\n7.860907 -8.436551 11.089609\n7.860907 8.436551 -11.089609\nCs Rb Sb\n2 1 1\ndirect\n0.287499 0.000000 0.287499 Cs\n0.712501 0.000000 0.712501 Cs\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.500000 Sb\n",
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"elements": [
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],
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"density": 0.2670127216923517,
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"volume": 2941.8045803029827,
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"formula_full": "Cs2 Rb1 Sb1",
"formula_reduced": "Cs2RbSb",
"formula_anonymous": "ABC2",
"energy": -4.84472752,
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"updated_at": "2021-11-28T01:34:35.920000Z",
"spacegroup": 71
}
]
}