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{
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{
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{
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{
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{
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"structure_string": "Mg1 Ga1 Pt2\n1.0\n0.000000 3.136656 3.136656\n3.136656 0.000000 3.136656\n3.136656 3.136656 0.000000\nMg Ga Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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{
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"structure_string": "Lu4 Al18 Rh6\n1.0\n3.786265 -6.500848 0.000000\n3.786265 6.500848 0.000000\n0.000000 0.000000 9.412412\nLu Al Rh\n4 18 6\ndirect\n0.995519 0.669405 0.250000 Lu\n0.004481 0.330595 0.750000 Lu\n0.669405 0.995519 0.250000 Lu\n0.330595 0.004481 0.750000 Lu\n0.125067 0.125067 0.250000 Al\n0.874933 0.874933 0.750000 Al\n0.000423 0.334571 0.074377 Al\n0.999577 0.665429 0.925623 Al\n0.999577 0.665429 0.574377 Al\n0.334571 0.000423 0.425623 Al\n0.000423 0.334571 0.425623 Al\n0.665429 0.999577 0.574377 Al\n0.665429 0.999577 0.925623 Al\n0.334571 0.000423 0.074377 Al\n0.332997 0.332997 0.554939 Al\n0.667003 0.667003 0.445061 Al\n0.667003 0.667003 0.054939 Al\n0.332997 0.332997 0.945061 Al\n0.337551 0.548543 0.250000 Al\n0.662449 0.451457 0.750000 Al\n0.548543 0.337551 0.250000 Al\n0.451457 0.662449 0.750000 Al\n0.672320 0.327680 0.000000 Rh\n0.327680 0.672320 0.000000 Rh\n0.327680 0.672320 0.500000 Rh\n0.672320 0.327680 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
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{
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{
"id": "mp-1273535",
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"structure_string": "Li4 V6 Co2 O16\n1.0\n-3.003263 1.694154 4.859540\n-0.011865 3.426738 -4.880085\n-5.797003 -6.674121 -4.768770\nLi V Co O\n4 6 2 16\ndirect\n0.871670 0.441371 0.313664 Li\n0.876943 0.930983 0.813299 Li\n0.123108 0.069042 0.186702 Li\n0.128342 0.558613 0.686341 Li\n0.500054 0.000037 0.499991 V\n0.499977 0.499952 0.499990 V\n0.999955 0.499982 0.000010 V\n0.499991 0.500073 0.999985 V\n0.499953 0.999931 0.999926 V\n0.999989 0.000001 0.500048 V\n0.490666 0.754337 0.249908 Co\n0.509320 0.245669 0.750088 Co\n0.272822 0.147144 0.393040 O\n0.252165 0.628287 0.892746 O\n0.747739 0.371700 0.107161 O\n0.727265 0.852871 0.607049 O\n0.716964 0.092968 0.380438 O\n0.734599 0.580975 0.875768 O\n0.726567 0.649129 0.375188 O\n0.746763 0.146338 0.881658 O\n0.284781 0.641625 0.382316 O\n0.293344 0.126679 0.880450 O\n0.706585 0.873327 0.119504 O\n0.715300 0.358397 0.617772 O\n0.253216 0.853615 0.118258 O\n0.273474 0.350893 0.624886 O\n0.265367 0.419039 0.124188 O\n0.283082 0.907022 0.619626 O\n",
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{
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"structure_string": "Li9 Mn7 O16\n1.0\n5.785472 5.270189 0.000000\n-5.785472 5.270189 0.000000\n0.000000 3.195203 4.903346\nLi Mn O\n9 7 16\ndirect\n0.879722 0.634113 0.996426 Li\n0.365887 0.120278 0.003574 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.120278 0.365887 0.003574 Li\n0.634113 0.879722 0.996426 Li\n0.248939 0.751061 0.500000 Li\n0.751061 0.248939 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.752490 0.247510 0.000000 Mn\n0.247510 0.752490 0.000000 Mn\n0.881915 0.633321 0.491550 Mn\n0.366679 0.118085 0.508450 Mn\n0.500000 0.500000 0.000000 Mn\n0.118085 0.366679 0.508450 Mn\n0.633321 0.881915 0.491550 Mn\n0.615025 0.367408 0.236498 O\n0.121375 0.857049 0.248011 O\n0.757319 0.757319 0.723831 O\n0.254877 0.254877 0.720392 O\n0.857049 0.121375 0.248011 O\n0.367408 0.615025 0.236498 O\n0.003460 0.503993 0.725292 O\n0.503993 0.003460 0.725292 O\n0.142951 0.878625 0.751989 O\n0.632592 0.384975 0.763502 O\n0.242681 0.242681 0.276169 O\n0.745123 0.745123 0.279608 O\n0.384975 0.632592 0.763502 O\n0.878625 0.142951 0.751989 O\n0.496007 0.996540 0.274708 O\n0.996540 0.496007 0.274708 O\n",
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"id": "mp-755465",
"created_at": "2022-09-04T14:43:01.629880Z",
"structure_string": "Hg4 Pt4 O14\n1.0\n0.000000 5.180541 5.180541\n5.180541 0.000000 5.180541\n5.180541 5.180541 0.000000\nHg Pt O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Hg\n0.625000 0.125000 0.125000 Hg\n0.125000 0.625000 0.125000 Hg\n0.125000 0.125000 0.625000 Hg\n0.625000 0.625000 0.125000 Pt\n0.625000 0.625000 0.625000 Pt\n0.625000 0.125000 0.625000 Pt\n0.125000 0.625000 0.625000 Pt\n0.703249 0.296751 0.296751 O\n0.703249 0.296751 0.703249 O\n0.000000 0.000000 0.000000 O\n0.296751 0.703249 0.296751 O\n0.703249 0.703249 0.296751 O\n0.953249 0.546751 0.546751 O\n0.296751 0.703249 0.703249 O\n0.250000 0.250000 0.250000 O\n0.953249 0.546751 0.953249 O\n0.546751 0.953249 0.546751 O\n0.546751 0.546751 0.953249 O\n0.953249 0.953249 0.546751 O\n0.546751 0.953249 0.953249 O\n0.296751 0.296751 0.703249 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Hg",
"Pt",
"O"
],
"chemical_system": "Hg-O-Pt",
"density": 10.788891365415482,
"density_atomic": 0.0791165497745897,
"volume": 278.0707710672421,
"volume_molar": 7.611733293675761,
"formula_full": "Hg4 Pt4 O14",
"formula_reduced": "Hg2Pt2O7",
"formula_anonymous": "A2B2C7",
"energy": -113.36150188,
"energy_per_atom": -5.1527955400000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.74350188,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0128469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.779000Z",
"spacegroup": 227
}
]
}