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{
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{
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{
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"structure_string": "Hg2 Se1 S1\n1.0\n4.345975 0.000000 0.000000\n0.000000 4.345975 0.000000\n0.000000 0.000000 6.134291\nHg Se S\n2 1 1\ndirect\n0.500000 0.000000 0.762221 Hg\n0.000000 0.500000 0.237779 Hg\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Se",
"S"
],
"chemical_system": "Hg-S-Se",
"density": 7.340980818748345,
"density_atomic": 0.03452400489822635,
"volume": 115.86141329175565,
"volume_molar": 17.443343487387185,
"formula_full": "Hg2 Se1 S1",
"formula_reduced": "Hg2SeS",
"formula_anonymous": "ABC2",
"energy": -9.86909655,
"energy_per_atom": -2.4672741375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.89409655,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.63e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.451000Z",
"spacegroup": 115
},
{
"id": "mp-1110907",
"created_at": "2022-09-04T14:42:57.814562Z",
"structure_string": "K2 Pr1 Cu1 Br6\n1.0\n0.000000 5.574323 5.574323\n5.574323 0.000000 5.574323\n5.574323 5.574323 0.000000\nK Pr Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cu\n0.759871 0.240129 0.240129 Br\n0.240129 0.240129 0.759871 Br\n0.240129 0.759871 0.759871 Br\n0.240129 0.759871 0.240129 Br\n0.759871 0.240129 0.759871 Br\n0.759871 0.759871 0.240129 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Pr",
"Cu",
"Br"
],
"chemical_system": "Br-Cu-K-Pr",
"density": 3.6529186379836904,
"density_atomic": 0.02886646574184529,
"volume": 346.4227345817344,
"volume_molar": 20.862064701153244,
"formula_full": "K2 Pr1 Cu1 Br6",
"formula_reduced": "K2PrCuBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.57258949,
"energy_per_atom": -3.8572589489999998,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.36858949,
"band_gap": 2.2293000000000003,
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"is_magnetic": false,
"total_magnetization": 0.0006416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.889000Z",
"spacegroup": 225
},
{
"id": "mp-1368321",
"created_at": "2022-09-04T14:42:57.824235Z",
"structure_string": "Li4 Nb4 P4 O20\n1.0\n2.718508 7.118707 0.000000\n-2.718508 7.118707 0.000000\n0.000000 4.364375 9.984168\nLi Nb P O\n4 4 4 20\ndirect\n0.501748 0.998615 0.249213 Li\n0.500117 0.492211 0.252034 Li\n0.507789 0.499883 0.747966 Li\n0.001385 0.498252 0.750787 Li\n0.501860 0.498140 0.500000 Nb\n0.998134 0.493543 0.251655 Nb\n0.502555 0.497445 0.000000 Nb\n0.506457 0.001866 0.748345 Nb\n0.876019 0.868884 0.439861 P\n0.121553 0.120254 0.063375 P\n0.879746 0.878447 0.936625 P\n0.131116 0.123981 0.560139 P\n0.196590 0.185598 0.410101 O\n0.820946 0.796812 0.353507 O\n0.178586 0.703177 0.408885 O\n0.334720 0.406966 0.168225 O\n0.702472 0.171284 0.405358 O\n0.663709 0.579520 0.334593 O\n0.801098 0.801264 0.091868 O\n0.178696 0.188787 0.150681 O\n0.704659 0.174083 0.909283 O\n0.175142 0.698405 0.904615 O\n0.817939 0.287984 0.094966 O\n0.292552 0.818420 0.097121 O\n0.188399 0.193573 0.910963 O\n0.802049 0.814690 0.852909 O\n0.828716 0.297528 0.594642 O\n0.581185 0.662442 0.833943 O\n0.296823 0.821414 0.591115 O\n0.420480 0.336291 0.665407 O\n0.203188 0.179054 0.646493 O\n0.814402 0.803410 0.589899 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Nb",
"P",
"O"
],
"chemical_system": "Li-Nb-O-P",
"density": 3.623626783145505,
"density_atomic": 0.08280877670328558,
"volume": 386.4324685613952,
"volume_molar": 7.272345999721864,
"formula_full": "Li4 Nb4 P4 O20",
"formula_reduced": "LiNbPO5",
"formula_anonymous": "ABCD5",
"energy": -256.01261463,
"energy_per_atom": -8.0003942071875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.27261463,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.1393544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.994000Z",
"spacegroup": 1
}
]
}