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{
"id": "mp-703539",
"created_at": "2022-09-04T14:39:25.924371Z",
"structure_string": "Ag4 B44 H24 C4 Br24\n1.0\n11.366295 0.000000 0.000000\n0.000000 12.049970 0.000000\n0.000000 0.000000 13.168283\nAg B H C Br\n4 44 24 4 24\ndirect\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.171727 0.919256 0.497002 B\n0.328273 0.419256 0.002998 B\n0.671727 0.080744 0.502998 B\n0.828273 0.580744 0.997002 B\n0.828273 0.080744 0.502998 B\n0.671727 0.580744 0.997002 B\n0.328273 0.919256 0.497002 B\n0.171727 0.419256 0.002998 B\n0.123380 0.857726 0.613043 B\n0.376620 0.357726 0.886957 B\n0.623380 0.142274 0.386957 B\n0.876620 0.642274 0.113043 B\n0.876620 0.142274 0.386957 B\n0.623380 0.642274 0.113043 B\n0.376620 0.857726 0.613043 B\n0.123380 0.357726 0.886957 B\n0.250000 0.819625 0.684976 B\n0.250000 0.319625 0.815024 B\n0.750000 0.180375 0.315024 B\n0.750000 0.680375 0.184976 B\n0.122393 0.779609 0.498785 B\n0.377607 0.279609 0.001215 B\n0.622393 0.220391 0.501215 B\n0.877607 0.720391 0.998785 B\n0.877607 0.220391 0.501215 B\n0.622393 0.720391 0.998785 B\n0.377607 0.779609 0.498785 B\n0.122393 0.279609 0.001215 B\n0.171340 0.717661 0.615173 B\n0.328660 0.217661 0.884827 B\n0.671340 0.282339 0.384827 B\n0.828660 0.782339 0.115173 B\n0.828660 0.282339 0.384827 B\n0.671340 0.782339 0.115173 B\n0.328660 0.717661 0.615173 B\n0.171340 0.217661 0.884827 B\n0.250000 0.817764 0.425215 B\n0.250000 0.317764 0.074785 B\n0.750000 0.182236 0.574785 B\n0.750000 0.682236 0.925215 B\n0.250000 0.692907 0.499397 B\n0.250000 0.192907 0.000603 B\n0.750000 0.307093 0.500603 B\n0.750000 0.807093 0.999397 B\n0.250000 0.012627 0.643151 H\n0.250000 0.512627 0.856849 H\n0.750000 0.987373 0.356849 H\n0.750000 0.487373 0.143151 H\n0.120660 0.997092 0.463857 H\n0.379340 0.497092 0.036143 H\n0.620660 0.002908 0.536143 H\n0.879340 0.502908 0.963857 H\n0.879340 0.002908 0.536143 H\n0.620660 0.502908 0.963857 H\n0.379340 0.997092 0.463857 H\n0.120660 0.497092 0.036143 H\n0.039438 0.893804 0.655142 H\n0.460562 0.393804 0.844858 H\n0.539438 0.106196 0.344858 H\n0.960562 0.606196 0.155142 H\n0.960562 0.106196 0.344858 H\n0.539438 0.606196 0.155142 H\n0.460562 0.893804 0.655142 H\n0.039438 0.393804 0.844858 H\n0.250000 0.831773 0.774453 H\n0.250000 0.331773 0.725547 H\n0.750000 0.168227 0.225547 H\n0.750000 0.668227 0.274453 H\n0.250000 0.931976 0.606678 C\n0.250000 0.431976 0.893322 C\n0.750000 0.068024 0.393322 C\n0.750000 0.568024 0.106678 C\n0.973247 0.731111 0.435870 Br\n0.526753 0.231111 0.064130 Br\n0.473247 0.268889 0.564130 Br\n0.026753 0.768889 0.935870 Br\n0.026753 0.268889 0.564130 Br\n0.473247 0.768889 0.935870 Br\n0.526753 0.731111 0.435870 Br\n0.973247 0.231111 0.064130 Br\n0.079479 0.599230 0.682184 Br\n0.420521 0.099230 0.817816 Br\n0.579479 0.400770 0.317816 Br\n0.920521 0.900770 0.182184 Br\n0.920521 0.400770 0.317816 Br\n0.579479 0.900770 0.182184 Br\n0.420521 0.599230 0.682184 Br\n0.079479 0.099230 0.817816 Br\n0.250000 0.814501 0.276634 Br\n0.250000 0.314501 0.223366 Br\n0.750000 0.185499 0.723366 Br\n0.750000 0.685499 0.776634 Br\n0.250000 0.546094 0.433498 Br\n0.250000 0.046094 0.066502 Br\n0.750000 0.453906 0.566502 Br\n0.750000 0.953906 0.933498 Br\n",
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"elements": [
"Ag",
"B",
"H",
"C",
"Br"
],
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"density": 2.66732827232553,
"density_atomic": 0.05544545597712908,
"volume": 1803.5743098812175,
"volume_molar": 10.861378365224551,
"formula_full": "Ag4 B44 H24 C4 Br24",
"formula_reduced": "AgB11H6CBr6",
"formula_anonymous": "ABC6D6E11",
"energy": -511.95693396,
"energy_per_atom": -5.1195693396,
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"band_gap": 3.2973,
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"total_magnetization": 6.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.986000Z",
"spacegroup": 62
},
{
"id": "mp-1204520",
"created_at": "2022-09-04T14:44:07.503160Z",
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"elements": [
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"B",
"P",
"H",
"C",
"N",
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],
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"density": 1.2616277681840589,
"density_atomic": 0.08905697575528816,
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"volume_molar": 6.76212133740956,
"formula_full": "Ag4 B40 P8 H160 C60 N4 Cl8 O12",
"formula_reduced": "AgB10P2H40C15NCl2O3",
"formula_anonymous": "ABC2D2E3F10G15H40",
"energy": -1582.0178482499998,
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"energy_uncorrected": -1573.77384825,
"band_gap": 2.0022,
"is_gap_direct": false,
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"total_magnetization": 1.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.918000Z",
"spacegroup": 14
},
{
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O\n0.944403 0.186518 0.950147 O\n0.634352 0.721087 0.059821 O\n0.600132 0.744135 0.213594 O\n0.349946 0.206093 0.183014 O\n0.355745 0.366111 0.567848 O\n0.653934 0.532626 0.453030 O\n0.740341 0.664808 0.693853 O\n0.028105 0.077593 0.398653 O\n0.971896 0.577593 0.101347 O\n0.007211 0.943092 0.027781 O\n0.259659 0.164808 0.806147 O\n0.921956 0.391472 0.720843 O\n0.992789 0.556908 0.527781 O\n0.724327 0.935462 0.842156 O\n0.399868 0.244135 0.286406 O\n0.355745 0.633889 0.432152 O\n0.645363 0.502579 0.054575 O\n0.010448 0.838846 0.876000 O\n0.298192 0.274322 0.867916 O\n0.324827 0.423799 0.764952 O\n0.055597 0.313482 0.450147 O\n0.287857 0.226633 0.711683 O\n0.607289 0.451228 0.843973 O\n0.948869 0.020372 0.777103 O\n0.989552 0.661154 0.376000 O\n0.051131 0.479628 0.277103 O\n0.620678 0.175208 0.872809 O\n0.259659 0.835192 0.193853 O\n0.645363 0.497421 0.945425 O\n0.337919 0.547841 0.804741 O\n0.399868 0.755865 0.713594 O\n0.634352 0.278913 0.940179 O\n0.078044 0.108528 0.220843 O\n0.322136 0.149632 0.996971 O\n0.712143 0.726633 0.788317 O\n0.971896 0.422407 0.898653 O\n0.740341 0.335192 0.306147 O\n0.392711 0.951228 0.656027 O\n0.346066 0.032626 0.046970 O\n0.025024 0.067347 0.504663 O\n0.392711 0.048772 0.343973 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Cs",
"Ag",
"B",
"O"
],
"chemical_system": "Ag-B-Cs-O",
"density": 2.8365237088664337,
"density_atomic": 0.0801796763670835,
"volume": 2095.294064681081,
"volume_molar": 7.510807018513105,
"formula_full": "Cs4 Ag8 B60 O96",
"formula_reduced": "CsAg2(B5O8)3",
"formula_anonymous": "AB2C15D24",
"energy": -1348.62398285,
"energy_per_atom": -8.027523707440476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1282.67198285,
"band_gap": 3.5033000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0416874,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.814000Z",
"spacegroup": 18
}
]
}