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{
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{
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{
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{
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"structure_string": "Ti6 Si2 C4\n1.0\n1.537551 -2.663117 0.000000\n1.537551 2.663117 0.000000\n0.000000 0.000000 17.735913\nTi Si C\n6 2 4\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.666667 0.333333 0.365109 Ti\n0.333333 0.666667 0.634891 Ti\n0.333333 0.666667 0.865109 Ti\n0.666667 0.333333 0.134891 Ti\n0.000000 0.000000 0.250000 Si\n0.000000 0.000000 0.750000 Si\n0.666667 0.333333 0.927706 C\n0.333333 0.666667 0.072294 C\n0.333333 0.666667 0.427706 C\n0.666667 0.333333 0.572294 C\n",
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"formula_full": "Ti6 Si2 C4",
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{
"id": "mp-1036050",
"created_at": "2022-09-04T14:44:15.271044Z",
"structure_string": "Mg14 Mn1 Nb1 O16\n1.0\n8.628738 0.000000 0.000000\n0.000000 8.628738 0.000000\n0.000000 0.000000 4.324481\nMg Mn Nb O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.251842 0.000000 0.500000 Mg\n0.748158 0.000000 0.500000 Mg\n0.245810 0.500000 0.500000 Mg\n0.754190 0.500000 0.500000 Mg\n0.000000 0.251842 0.500000 Mg\n0.500000 0.245810 0.500000 Mg\n0.000000 0.748158 0.500000 Mg\n0.500000 0.754190 0.500000 Mg\n0.248939 0.248939 0.000000 Mg\n0.751061 0.248939 0.000000 Mg\n0.248939 0.751061 0.000000 Mg\n0.751061 0.751061 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Nb\n0.000000 0.255615 0.000000 O\n0.500000 0.238179 0.000000 O\n0.000000 0.744385 0.000000 O\n0.500000 0.761821 0.000000 O\n0.250466 0.250466 0.500000 O\n0.749534 0.250466 0.500000 O\n0.250466 0.749534 0.500000 O\n0.749534 0.749534 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.255615 0.000000 0.000000 O\n0.744385 0.000000 0.000000 O\n0.238179 0.500000 0.000000 O\n0.761821 0.500000 0.000000 O\n",
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{
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"structure_string": "Nb2 V1 Re1\n1.0\n-4.565571 5.655152 7.810289\n4.565571 -5.655152 7.810289\n4.565571 5.655152 -7.810289\nNb V Re\n2 1 1\ndirect\n0.000000 0.254651 0.254651 Nb\n0.000000 0.745349 0.745349 Nb\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 Re\n",
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{
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"structure_string": "Cd1 H10 C8 O12\n1.0\n5.264379 0.263486 1.052698\n1.838533 7.238354 2.910390\n-0.116615 -0.156080 9.168039\nCd H C O\n1 10 8 12\ndirect\n0.500000 0.500000 0.000000 Cd\n0.500000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 H\n0.583476 0.868801 0.869546 H\n0.416524 0.131199 0.130454 H\n0.684591 0.793600 0.036710 H\n0.315409 0.206400 0.963290 H\n0.974440 0.285187 0.147249 H\n0.025560 0.714813 0.852751 H\n0.748109 0.336754 0.280108 H\n0.251891 0.663246 0.719892 H\n0.903584 0.323740 0.712444 C\n0.096416 0.676260 0.287556 C\n0.875150 0.306134 0.563438 C\n0.124850 0.693866 0.436562 C\n0.136898 0.173909 0.564637 C\n0.863102 0.826091 0.435363 C\n0.173258 0.185861 0.716752 C\n0.826742 0.814139 0.283248 C\n0.764464 0.421390 0.795290 O\n0.235536 0.578610 0.204710 O\n0.693781 0.383056 0.465481 O\n0.306219 0.616944 0.534519 O\n0.274803 0.090474 0.467363 O\n0.725197 0.909526 0.532637 O\n0.353089 0.116410 0.808999 O\n0.646911 0.883590 0.191001 O\n0.691939 0.754691 0.942609 O\n0.308061 0.245309 0.057391 O\n0.783200 0.304234 0.181882 O\n0.216800 0.695766 0.818118 O\n",
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{
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{
"id": "mp-1236197",
"created_at": "2022-09-04T14:44:15.301920Z",
"structure_string": "Li1 Cr4 Hg2 O8\n1.0\n5.616792 -0.000347 3.244291\n1.872468 5.294400 3.243375\n0.001107 -0.000341 6.486666\nLi Cr Hg O\n1 4 2 8\ndirect\n0.875012 0.874985 0.874980 Li\n0.008266 0.475206 0.008272 Cr\n0.475246 0.008228 0.008233 Cr\n0.008244 0.008227 0.475228 Cr\n0.008221 0.008243 0.008223 Cr\n0.625045 0.625148 0.625003 Hg\n0.374958 0.374923 0.374991 Hg\n0.768458 0.768427 0.768522 O\n0.226398 0.226293 0.820978 O\n0.226281 0.820950 0.226274 O\n0.820969 0.226279 0.226404 O\n0.768470 0.194732 0.768531 O\n0.194701 0.768519 0.768398 O\n0.226299 0.226343 0.226281 O\n0.768431 0.768497 0.194680 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Hg",
"O"
],
"chemical_system": "Cr-Hg-Li-O",
"density": 6.405870077573308,
"density_atomic": 0.07776579801995184,
"volume": 192.88685234287124,
"volume_molar": 7.743945170414044,
"formula_full": "Li1 Cr4 Hg2 O8",
"formula_reduced": "LiCr4(HgO4)2",
"formula_anonymous": "AB2C4D8",
"energy": -103.82114788,
"energy_per_atom": -6.921409858666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.32914788,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.8000248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.654000Z",
"spacegroup": 216
},
{
"id": "mp-1120796",
"created_at": "2022-09-04T14:44:15.321093Z",
"structure_string": "Li1 Ti2 Bi1 O6\n1.0\n4.871625 -2.708965 0.000000\n4.871625 2.708965 0.000000\n3.365250 0.000000 4.443683\nLi Ti Bi O\n1 2 1 6\ndirect\n0.702538 0.702538 0.702538 Li\n0.986362 0.986362 0.986362 Ti\n0.485964 0.485964 0.485964 Ti\n0.216084 0.216084 0.216084 Bi\n0.263342 0.822480 0.683308 O\n0.822480 0.683308 0.263342 O\n0.683308 0.263342 0.822480 O\n0.345085 0.766301 0.162734 O\n0.162734 0.345085 0.766301 O\n0.766301 0.162734 0.345085 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Ti",
"density": 5.771492712690318,
"density_atomic": 0.0852608562580774,
"volume": 117.2871167248291,
"volume_molar": 7.063195262514711,
"formula_full": "Li1 Ti2 Bi1 O6",
"formula_reduced": "LiTi2BiO6",
"formula_anonymous": "ABC2D6",
"energy": -79.71964372,
"energy_per_atom": -7.9719643719999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.59764372,
"band_gap": 2.7097,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.729000Z",
"spacegroup": 146
}
]
}