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{
"id": "mp-1246064",
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"structure_string": "Li24 Ni8 N16\n1.0\n8.233227 0.000000 0.000000\n5.488817 7.762361 0.000000\n-5.488817 3.881180 6.722401\nLi Ni N\n24 8 16\ndirect\n0.226612 0.029116 0.984266 Li\n0.773388 0.755728 0.515734 Li\n0.773388 0.470884 0.757653 Li\n0.226612 0.744272 0.742347 Li\n0.258081 0.757653 0.271462 Li\n0.741919 0.742347 0.013381 Li\n0.258081 0.984266 0.486619 Li\n0.741919 0.515734 0.228538 Li\n0.715158 0.013381 0.744272 Li\n0.715158 0.271462 0.470884 Li\n0.284842 0.228538 0.755728 Li\n0.284842 0.486619 0.029116 Li\n0.773388 0.970884 0.015734 Li\n0.226612 0.244272 0.484266 Li\n0.226612 0.529116 0.242347 Li\n0.773388 0.255728 0.257653 Li\n0.741919 0.242347 0.728538 Li\n0.258081 0.257653 0.986619 Li\n0.741919 0.015734 0.513381 Li\n0.258081 0.484266 0.771462 Li\n0.284842 0.986619 0.255728 Li\n0.284842 0.728538 0.529116 Li\n0.715158 0.771462 0.244272 Li\n0.715158 0.513381 0.970884 Li\n0.233522 0.000000 0.733522 Ni\n0.766478 0.733522 0.766478 Ni\n0.766478 0.500000 0.500000 Ni\n0.233522 0.766478 0.000000 Ni\n0.766478 0.000000 0.266478 Ni\n0.233522 0.266478 0.233522 Ni\n0.233522 0.500000 0.500000 Ni\n0.766478 0.233522 0.000000 Ni\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.971112 0.750000 N\n0.500000 0.528888 0.250000 N\n0.000000 0.250000 0.721112 N\n0.000000 0.750000 0.778888 N\n0.557776 0.721112 0.528888 N\n0.442224 0.778888 0.971112 N\n0.500000 0.028888 0.250000 N\n0.500000 0.471112 0.750000 N\n0.000000 0.750000 0.278888 N\n0.000000 0.250000 0.221112 N\n0.442224 0.278888 0.471112 N\n0.557776 0.221112 0.028888 N\n",
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{
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"created_at": "2022-09-04T14:44:59.647786Z",
"structure_string": "Sr6 Ca2 Mn1 Fe7 O24\n1.0\n5.511496 -5.512041 0.000000\n5.511496 5.512041 0.000000\n0.000000 0.000000 7.791511\nSr Ca Mn Fe O\n6 2 1 7 24\ndirect\n0.749722 0.250278 0.250335 Sr\n0.250324 0.250324 0.250354 Sr\n0.250355 0.250355 0.749635 Sr\n0.749676 0.749676 0.250354 Sr\n0.250278 0.749721 0.250335 Sr\n0.749645 0.749645 0.749635 Sr\n0.749668 0.250332 0.749631 Ca\n0.250332 0.749668 0.749631 Ca\n0.500000 0.500000 0.500753 Mn\n0.000000 0.500000 0.999206 Fe\n0.500000 0.500000 0.999031 Fe\n0.000000 0.500000 0.500830 Fe\n0.000000 0.000000 0.999208 Fe\n0.500000 0.000000 0.999206 Fe\n0.000000 0.000000 0.500801 Fe\n0.500000 0.000000 0.500830 Fe\n0.998444 0.250634 0.997940 O\n0.501587 0.249077 0.997937 O\n0.998439 0.249090 0.502075 O\n0.501603 0.251301 0.502104 O\n0.001556 0.749366 0.997940 O\n0.498413 0.750923 0.997937 O\n0.001561 0.750910 0.502075 O\n0.498397 0.748699 0.502104 O\n0.000000 0.500000 0.249043 O\n0.500000 0.500000 0.251356 O\n0.000000 0.500000 0.750922 O\n0.500000 0.500000 0.748689 O\n0.000000 0.000000 0.250659 O\n0.500000 0.000000 0.249043 O\n0.000000 0.000000 0.749364 O\n0.500000 0.000000 0.750922 O\n0.750923 0.498413 0.997937 O\n0.249077 0.501587 0.997937 O\n0.748699 0.498397 0.502104 O\n0.251301 0.501603 0.502104 O\n0.749366 0.001556 0.997940 O\n0.250634 0.998444 0.997940 O\n0.750910 0.001561 0.502075 O\n0.249090 0.998439 0.502075 O\n",
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"formula_full": "Sr6 Ca2 Mn1 Fe7 O24",
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{
"id": "mp-755254",
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"structure_string": "Li1 Fe2 Cl2 O2\n1.0\n3.439775 0.000000 0.000000\n0.000000 3.993616 0.000000\n0.000000 0.000000 8.445824\nLi Fe Cl O\n1 2 2 2\ndirect\n0.000000 0.500000 0.459127 Li\n0.500000 0.000000 0.065564 Fe\n0.000000 0.500000 0.885685 Fe\n0.000000 0.000000 0.305823 Cl\n0.500000 0.500000 0.652576 Cl\n0.000000 0.000000 0.942613 O\n0.500000 0.500000 0.048609 O\n",
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"elements": [
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{
"id": "mp-1018084",
"created_at": "2022-09-04T14:44:59.828746Z",
"structure_string": "Cr1 Ag1 Te2\n1.0\n7.365965 -2.054504 0.000000\n7.365965 2.054504 0.000000\n6.792926 0.000000 3.512062\nCr Ag Te\n1 1 2\ndirect\n0.001248 0.001248 0.001248 Cr\n0.856325 0.856325 0.856325 Ag\n0.731671 0.731671 0.731671 Te\n0.266755 0.266755 0.266755 Te\n",
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"formula_full": "Cr1 Ag1 Te2",
"formula_reduced": "CrAgTe2",
"formula_anonymous": "ABC2",
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{
"id": "mp-12061",
"created_at": "2022-09-04T14:44:42.332484Z",
"structure_string": "Lu1 Fe2 B2\n1.0\n-1.735527 1.735527 4.611602\n1.735527 -1.735527 4.611602\n1.735527 1.735527 -4.611602\nLu Fe B\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.611218 0.611218 0.000000 B\n0.388782 0.388782 0.000000 B\n",
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{
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"structure_string": "La2 Ag1 Bi3\n1.0\n11.145852 0.000000 0.000000\n0.000000 11.145852 0.000000\n0.000000 0.000000 43.861241\nLa Ag Bi\n2 1 3\ndirect\n0.500000 0.500000 0.243696 La\n0.500000 0.500000 0.756304 La\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.692350 Bi\n0.500000 0.500000 0.307650 Bi\n0.500000 0.500000 0.000000 Bi\n",
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{
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"structure_string": "Mn2 Te2\n1.0\n2.110023 -3.654668 0.000000\n2.110023 3.654668 0.000000\n0.000000 0.000000 5.946068\nMn Te\n2 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.250000 Te\n0.666667 0.333333 0.750000 Te\n",
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{
"id": "mp-25386",
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"structure_string": "Li2 Fe4 O8\n1.0\n5.174758 0.000000 2.987648\n1.724919 4.878809 2.987648\n0.000000 0.000000 5.975295\nLi Fe O\n2 4 8\ndirect\n0.125000 0.125000 0.125001 Li\n0.874999 0.874999 0.875002 Li\n0.499998 0.500001 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000002 0.500001 0.500000 Fe\n0.499998 0.500001 0.000001 Fe\n0.261820 0.261819 0.714541 O\n0.738181 0.738180 0.738180 O\n0.738181 0.738180 0.285460 O\n0.261820 0.714541 0.261819 O\n0.261820 0.261819 0.261820 O\n0.285460 0.738180 0.738182 O\n0.738181 0.285458 0.738181 O\n0.714542 0.261819 0.261820 O\n",
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{
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{
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{
"id": "mp-1178058",
"created_at": "2022-09-04T14:44:59.657894Z",
"structure_string": "Li8 Cr12 Cu4 O32\n1.0\n8.383441 0.009555 0.020026\n0.009391 8.351786 0.025074\n0.020239 0.025096 8.356962\nLi Cr Cu O\n8 12 4 32\ndirect\n0.002994 0.003423 0.001279 Li\n0.250279 0.247158 0.249228 Li\n0.249391 0.749572 0.749627 Li\n0.501480 0.002440 0.501277 Li\n0.502517 0.499710 0.999772 Li\n0.746782 0.249606 0.752508 Li\n0.748551 0.746020 0.250983 Li\n0.999594 0.503368 0.498687 Li\n0.121909 0.127215 0.625700 Cr\n0.127418 0.374978 0.878068 Cr\n0.128855 0.621156 0.124967 Cr\n0.375376 0.372975 0.626916 Cr\n0.375368 0.624625 0.374969 Cr\n0.375513 0.875331 0.127704 Cr\n0.623880 0.374343 0.374918 Cr\n0.623633 0.125611 0.124272 Cr\n0.626244 0.875769 0.875288 Cr\n0.874044 0.123525 0.372664 Cr\n0.873289 0.876187 0.624125 Cr\n0.873189 0.624716 0.876573 Cr\n0.125461 0.876049 0.374048 Cu\n0.375756 0.125503 0.875452 Cu\n0.622587 0.626168 0.624693 Cu\n0.875264 0.373062 0.124283 Cu\n0.102267 0.119323 0.387919 O\n0.102931 0.886888 0.615827 O\n0.112451 0.605936 0.883246 O\n0.137095 0.146291 0.864801 O\n0.126001 0.382953 0.102881 O\n0.134685 0.367934 0.644280 O\n0.146580 0.635522 0.364389 O\n0.147903 0.859996 0.127549 O\n0.359429 0.146325 0.627686 O\n0.362896 0.373204 0.855122 O\n0.368961 0.635941 0.144751 O\n0.378814 0.607615 0.607096 O\n0.371878 0.861495 0.357663 O\n0.384587 0.385286 0.393822 O\n0.388183 0.108735 0.116421 O\n0.392197 0.879967 0.893657 O\n0.610007 0.384819 0.613037 O\n0.602990 0.610547 0.381623 O\n0.607718 0.884353 0.114354 O\n0.628344 0.358743 0.139602 O\n0.616943 0.103418 0.887628 O\n0.645950 0.132534 0.363163 O\n0.643963 0.872455 0.639836 O\n0.633965 0.646931 0.864916 O\n0.866726 0.357901 0.354612 O\n0.863757 0.140657 0.136449 O\n0.857025 0.867947 0.863919 O\n0.880817 0.892505 0.386754 O\n0.866748 0.646851 0.637699 O\n0.881312 0.108578 0.611078 O\n0.887515 0.384752 0.895079 O\n0.889987 0.605230 0.115282 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-Li-O",
"density": 4.1026827596567905,
"density_atomic": 0.09570726530047684,
"volume": 585.1175438373015,
"volume_molar": 6.29225037523875,
"formula_full": "Li8 Cr12 Cu4 O32",
"formula_reduced": "Li2Cr3CuO8",
"formula_anonymous": "AB2C3D8",
"energy": -416.03482047,
"energy_per_atom": -7.429193222678571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.06282047,
"band_gap": 0.1772,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 22.0001737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.993000Z",
"spacegroup": 1
},
{
"id": "mp-1523196",
"created_at": "2022-09-04T14:44:42.356493Z",
"structure_string": "Ba1 Sr1 Nd1 W1 O6\n1.0\n0.000000 -4.312911 -4.312911\n4.312911 0.000000 -4.312911\n4.312911 -4.312911 0.000000\nBa Sr Nd W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 W\n0.731341 0.268659 0.268659 O\n0.268659 0.731341 0.731341 O\n0.731341 0.268659 0.731341 O\n0.268659 0.731341 0.268659 O\n0.731341 0.731341 0.268659 O\n0.268659 0.268659 0.731341 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Nd",
"W",
"O"
],
"chemical_system": "Ba-Nd-O-Sr-W",
"density": 6.716906555781755,
"density_atomic": 0.06232445874177379,
"volume": 160.4506513475322,
"volume_molar": 9.662564074485225,
"formula_full": "Ba1 Sr1 Nd1 W1 O6",
"formula_reduced": "BaSrNdWO6",
"formula_anonymous": "ABCDE6",
"energy": -80.53854778,
"energy_per_atom": -8.053854778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.97854778,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.512000Z",
"spacegroup": 216
}
]
}