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{
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{
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{
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{
"id": "mp-1201595",
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"structure_string": "Fe4 S6 O46\n1.0\n6.527457 0.000000 0.000000\n-1.960857 6.759210 0.000000\n-2.425620 -1.837273 25.033515\nFe S O\n4 6 46\ndirect\n0.105095 0.336566 0.093827 Fe\n0.894905 0.663434 0.906173 Fe\n0.487955 0.167873 0.625097 Fe\n0.512045 0.832127 0.374903 Fe\n0.250537 0.944898 0.279049 S\n0.749463 0.055102 0.720951 S\n0.098545 0.773031 0.577420 S\n0.901455 0.226969 0.422580 S\n0.433704 0.757068 0.080124 S\n0.566296 0.242932 0.919876 S\n0.073874 0.961403 0.309603 O\n0.926126 0.038597 0.690397 O\n0.411807 0.139112 0.280416 O\n0.588193 0.860888 0.719584 O\n0.168173 0.868147 0.223785 O\n0.831827 0.131853 0.776215 O\n0.356516 0.796405 0.305402 O\n0.643484 0.203595 0.694598 O\n0.207095 0.687430 0.538372 O\n0.792905 0.312570 0.461628 O\n0.992057 0.618154 0.610980 O\n0.007943 0.381846 0.389020 O\n0.053122 0.130675 0.448187 O\n0.946878 0.869325 0.551813 O\n0.270878 0.929685 0.614703 O\n0.729122 0.070315 0.385297 O\n0.333661 0.837346 0.035087 O\n0.666339 0.162654 0.964913 O\n0.467111 0.091865 0.876300 O\n0.532889 0.908135 0.123700 O\n0.414113 0.342402 0.938853 O\n0.585887 0.657598 0.061147 O\n0.253289 0.602202 0.104399 O\n0.746711 0.397798 0.895601 O\n0.022697 0.402397 0.215005 O\n0.977303 0.597603 0.784995 O\n0.494370 0.377450 0.178701 O\n0.505630 0.622550 0.821299 O\n0.033929 0.103095 0.119652 O\n0.966071 0.896905 0.880348 O\n0.217130 0.235502 0.047887 O\n0.782870 0.764498 0.952113 O\n0.156932 0.688953 0.917461 O\n0.843068 0.311047 0.082539 O\n0.348944 0.793568 0.440966 O\n0.651056 0.206432 0.559034 O\n0.307480 0.454953 0.669807 O\n0.692520 0.545047 0.330193 O\n0.530983 0.500277 0.354560 O\n0.469017 0.499723 0.645440 O\n0.495387 0.287236 0.549616 O\n0.504613 0.712764 0.450384 O\n0.415619 0.463444 0.795957 O\n0.584381 0.536556 0.204043 O\n0.101687 0.732033 0.764829 O\n0.898313 0.267967 0.235171 O\n",
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"formula_full": "Fe4 S6 O46",
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{
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"created_at": "2022-09-04T14:44:07.431615Z",
"structure_string": "Cd1 Pd3\n1.0\n-2.028004 2.028004 4.022466\n2.028004 -2.028004 4.022466\n2.028004 2.028004 -4.022466\nCd Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n",
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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": "Li7 Mn5 O12\n1.0\n2.999489 0.000000 0.000000\n0.000000 5.073030 0.000000\n0.000000 0.669617 14.483602\nLi Mn O\n7 5 12\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.823251 0.660126 Li\n0.000000 0.673617 0.832311 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.326383 0.167689 Li\n0.500000 0.176749 0.339874 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.663303 0.339877 Mn\n0.000000 0.336697 0.660123 Mn\n0.500000 0.162600 0.831135 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.837400 0.168865 Mn\n0.000000 0.645266 0.590833 O\n0.500000 0.466304 0.744358 O\n0.000000 0.315808 0.919056 O\n0.500000 0.146667 0.086323 O\n0.000000 0.980479 0.249629 O\n0.500000 0.814340 0.406265 O\n0.000000 0.354734 0.409167 O\n0.500000 0.185660 0.593735 O\n0.000000 0.019521 0.750371 O\n0.500000 0.853333 0.913677 O\n0.000000 0.684192 0.080944 O\n0.500000 0.533696 0.255642 O\n",
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"id": "mp-1018090",
"created_at": "2022-09-04T14:44:07.979639Z",
"structure_string": "Ca1 Ga1 Si1 H1\n1.0\n2.045550 -3.542997 0.000000\n2.045550 3.542997 0.000000\n0.000000 0.000000 4.762800\nCa Ga Si H\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.556800 Ga\n0.333333 0.666667 0.433700 Si\n0.666667 0.333333 0.925000 H\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Ca",
"Ga",
"Si",
"H"
],
"chemical_system": "Ca-Ga-H-Si",
"density": 3.3408789011918723,
"density_atomic": 0.05794110408463971,
"volume": 69.03561924116677,
"volume_molar": 10.393555413101767,
"formula_full": "Ca1 Ga1 Si1 H1",
"formula_reduced": "CaGaSiH",
"formula_anonymous": "ABCD",
"energy": -15.44247458,
"energy_per_atom": -3.860618645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.33447458,
"band_gap": 0.3416000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.13e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.269000Z",
"spacegroup": 156
},
{
"id": "mp-1221984",
"created_at": "2022-09-04T14:44:07.456784Z",
"structure_string": "Mn3 Fe8 Cu1 O16\n1.0\n-4.323048 -4.323048 0.000000\n0.000000 4.323048 -4.323048\n4.335186 -4.335186 -8.658234\nMn Fe Cu O\n3 8 1 16\ndirect\n0.812755 0.125510 0.561735 Mn\n0.187752 0.875504 0.436743 Mn\n0.687054 0.874108 0.938838 Mn\n0.999831 0.499662 0.000507 Fe\n0.499906 0.499812 0.500282 Fe\n0.750151 0.000302 0.248677 Fe\n0.249885 0.999769 0.751586 Fe\n0.750151 0.501172 0.248677 Fe\n0.249885 0.498529 0.751586 Fe\n0.251022 0.501172 0.248677 Fe\n0.748644 0.498529 0.751586 Fe\n0.312433 0.124866 0.062701 Cu\n0.882232 0.264465 0.353303 O\n0.379941 0.259881 0.860178 O\n0.109378 0.718755 0.129287 O\n0.604605 0.709210 0.632247 O\n0.109378 0.261336 0.129287 O\n0.604605 0.263148 0.632247 O\n0.651958 0.261336 0.129287 O\n0.158544 0.263148 0.632247 O\n0.618196 0.736391 0.145413 O\n0.118333 0.736667 0.645000 O\n0.395345 0.290691 0.368231 O\n0.894855 0.289710 0.868406 O\n0.395345 0.736424 0.368231 O\n0.894855 0.736739 0.868406 O\n0.841079 0.736424 0.368231 O\n0.341885 0.736739 0.868406 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Mn-O",
"density": 4.774265814463241,
"density_atomic": 0.08645981237534879,
"volume": 323.849881589418,
"volume_molar": 6.965248471574312,
"formula_full": "Mn3 Fe8 Cu1 O16",
"formula_reduced": "Mn3Fe8CuO16",
"formula_anonymous": "AB3C8D16",
"energy": -225.62343069000005,
"energy_per_atom": -8.057979667500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.57943069,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0014621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.889000Z",
"spacegroup": 160
}
]
}