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{
"id": "mp-1812",
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{
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"formula_full": "Na3 La5 Cl18",
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{
"id": "mp-1220384",
"created_at": "2022-09-04T14:39:34.435071Z",
"structure_string": "Nd2 Ga3 Cu1\n1.0\n2.227656 -3.858413 0.000000\n2.227656 3.858413 0.000000\n0.000000 0.000000 7.607639\nNd Ga Cu\n2 3 1\ndirect\n0.333333 0.666667 0.732118 Nd\n0.333333 0.666667 0.261623 Nd\n0.666667 0.333333 0.482140 Ga\n0.666667 0.333333 0.042276 Ga\n0.000000 0.000000 0.954553 Ga\n0.000000 0.000000 0.527290 Cu\n",
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},
{
"id": "mp-1210734",
"created_at": "2022-09-04T14:43:39.383921Z",
"structure_string": "Na18 Pr6 V12 O48\n1.0\n2.838416 14.838590 0.000000\n-2.838416 14.838590 0.000000\n0.000000 0.351922 14.430039\nNa Pr V O\n18 6 12 48\ndirect\n0.292622 0.286765 0.417146 Na\n0.286765 0.292622 0.917146 Na\n0.179524 0.144769 0.327436 Na\n0.144769 0.179524 0.827436 Na\n0.334227 0.445031 0.075093 Na\n0.445031 0.334227 0.575093 Na\n0.543458 0.449837 0.235306 Na\n0.449837 0.543458 0.735306 Na\n0.054659 0.066988 0.008395 Na\n0.066988 0.054659 0.508395 Na\n0.607939 0.588157 0.390728 Na\n0.588157 0.607939 0.890728 Na\n0.933184 0.949725 0.154121 Na\n0.949725 0.933184 0.654121 Na\n0.716373 0.727611 0.474777 Na\n0.727611 0.716373 0.974777 Na\n0.805968 0.835724 0.295531 Na\n0.835724 0.805968 0.795531 Na\n0.580323 0.660184 0.636064 Pr\n0.660184 0.580323 0.136064 Pr\n0.043205 0.841631 0.400928 Pr\n0.841631 0.043205 0.900928 Pr\n0.228244 0.304791 0.168594 Pr\n0.304791 0.228244 0.668594 Pr\n0.699491 0.729340 0.254189 V\n0.729340 0.699491 0.754189 V\n0.085275 0.023836 0.258080 V\n0.023836 0.085275 0.758080 V\n0.180922 0.165516 0.047184 V\n0.165516 0.180922 0.547184 V\n0.800573 0.863813 0.048129 V\n0.863813 0.800573 0.548129 V\n0.429727 0.340687 0.307460 V\n0.340687 0.429727 0.807460 V\n0.451593 0.549312 0.002494 V\n0.549312 0.451593 0.502494 V\n0.934851 0.207565 0.161059 O\n0.207565 0.934851 0.661059 O\n0.419486 0.876639 0.015250 O\n0.876639 0.419486 0.515250 O\n0.416660 0.577164 0.393746 O\n0.577164 0.416660 0.893746 O\n0.460262 0.016208 0.291534 O\n0.016208 0.460262 0.791534 O\n0.321224 0.458847 0.418321 O\n0.458847 0.321224 0.918321 O\n0.015280 0.151162 0.353044 O\n0.151162 0.015280 0.853044 O\n0.134871 0.207953 0.165513 O\n0.207953 0.134871 0.665513 O\n0.586089 0.345722 0.074151 O\n0.345722 0.586089 0.574151 O\n0.869906 0.909774 0.527628 O\n0.909774 0.869906 0.027628 O\n0.354007 0.303617 0.276956 O\n0.303617 0.354007 0.776956 O\n0.673309 0.960323 0.643405 O\n0.960323 0.673309 0.143406 O\n0.744843 0.056329 0.301108 O\n0.056329 0.744843 0.801108 O\n0.492728 0.150029 0.075131 O\n0.150029 0.492728 0.575131 O\n0.728726 0.705005 0.135414 O\n0.705005 0.728726 0.635414 O\n0.960101 0.528416 0.303130 O\n0.528416 0.960101 0.803130 O\n0.232718 0.227905 0.016301 O\n0.227905 0.232718 0.516301 O\n0.520790 0.593147 0.033877 O\n0.593147 0.520790 0.533877 O\n0.396289 0.739640 0.237753 O\n0.739640 0.396289 0.737753 O\n0.747858 0.854942 0.454323 O\n0.854942 0.747858 0.954323 O\n0.369451 0.919950 0.494902 O\n0.919950 0.369451 0.994902 O\n0.981494 0.011475 0.274259 O\n0.011475 0.981494 0.774259 O\n0.284792 0.555782 0.240761 O\n0.555782 0.284792 0.740761 O\n0.832805 0.136255 0.501556 O\n0.136255 0.832805 0.001556 O\n0.661903 0.652825 0.786020 O\n0.652825 0.661903 0.286020 O\n",
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"formula_full": "Na18 Pr6 V12 O48",
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{
"id": "mp-1185622",
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"structure_string": "Mg1 Zr1 Zn2\n1.0\n0.000000 3.298268 3.298268\n3.298268 0.000000 3.298268\n3.298268 3.298268 0.000000\nMg Zr Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Zr\n0.750000 0.750000 0.750000 Zn\n0.250000 0.250000 0.250000 Zn\n",
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{
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{
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{
"id": "mp-1112015",
"created_at": "2022-09-04T14:40:08.047532Z",
"structure_string": "K2 Sc1 In1 Br6\n1.0\n0.000000 5.789124 5.789124\n5.789124 0.000000 5.789124\n5.789124 5.789124 0.000000\nK Sc In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 In\n0.770065 0.229935 0.229935 Br\n0.229935 0.229935 0.770065 Br\n0.229935 0.770065 0.770065 Br\n0.229935 0.770065 0.229935 Br\n0.770065 0.229935 0.770065 Br\n0.770065 0.770065 0.229935 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Sc",
"In",
"Br"
],
"chemical_system": "Br-In-K-Sc",
"density": 3.070001557182927,
"density_atomic": 0.02577101052198156,
"volume": 388.0329019876978,
"volume_molar": 23.367887552811997,
"formula_full": "K2 Sc1 In1 Br6",
"formula_reduced": "K2ScInBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.18436301,
"energy_per_atom": -3.918436301,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.98036301,
"band_gap": 2.3286,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.457000Z",
"spacegroup": 225
},
{
"id": "mp-631387",
"created_at": "2022-09-04T14:42:41.481994Z",
"structure_string": "Sn1 Ru1 W1\n1.0\n0.000000 3.103393 3.103393\n3.103393 0.000000 3.103393\n3.103393 3.103393 0.000000\nSn Ru W\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Ru\n0.250000 0.250000 0.250000 W\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Sn",
"Ru",
"W"
],
"chemical_system": "Ru-Sn-W",
"density": 11.211957716810678,
"density_atomic": 0.05018580911932183,
"volume": 59.77785458967489,
"volume_molar": 11.999688488994476,
"formula_full": "Sn1 Ru1 W1",
"formula_reduced": "SnRuW",
"formula_anonymous": "ABC",
"energy": -24.45267698,
"energy_per_atom": -8.150892326666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.45267698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.425000Z",
"spacegroup": 216
}
]
}