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{
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{
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{
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{
"id": "mp-1235716",
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"structure_string": "Li1 Cr4 Hg2 O8\n1.0\n5.510630 0.246615 3.470937\n2.039423 5.303485 3.531592\n0.251101 0.246482 6.507043\nLi Cr Hg O\n1 4 2 8\ndirect\n0.537919 0.421657 0.537879 Li\n0.009275 0.470549 0.009275 Cr\n0.509061 0.973553 0.008549 Cr\n0.008549 0.973551 0.509065 Cr\n0.001683 0.986475 0.001684 Cr\n0.641215 0.657892 0.641209 Hg\n0.339713 0.366570 0.339714 Hg\n0.783045 0.753747 0.783015 O\n0.261573 0.235158 0.793166 O\n0.236467 0.791653 0.236424 O\n0.793259 0.235087 0.261454 O\n0.769085 0.170044 0.769131 O\n0.218407 0.714665 0.758289 O\n0.236763 0.191075 0.236800 O\n0.758152 0.714572 0.218512 O\n",
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{
"id": "mp-1220108",
"created_at": "2022-09-04T14:42:58.652728Z",
"structure_string": "Ni1 H6 Br2 N2\n1.0\n0.000000 0.108119 -3.908972\n-4.312588 -4.193318 0.112155\n-4.312588 4.193318 -0.112155\nNi H Br N\n1 6 2 2\ndirect\n0.000000 0.005282 0.005282 Ni\n0.795046 0.813918 0.374818 H\n0.204954 0.374818 0.813918 H\n0.195917 0.754655 0.331616 H\n0.105584 0.202908 0.614593 H\n0.804083 0.331616 0.754655 H\n0.894416 0.614593 0.202908 H\n0.500000 0.799408 0.799408 Br\n0.500000 0.213571 0.213571 Br\n0.030298 0.253681 0.769550 N\n0.969702 0.769550 0.253681 N\n",
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{
"id": "mp-560865",
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"structure_string": "Zr1 Cu1 F6\n1.0\n5.585826 0.000000 0.000000\n-0.051116 5.590768 0.000000\n-2.680017 -2.799718 4.151175\nZr Cu F\n1 1 6\ndirect\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Cu\n0.787446 0.299826 0.987995 F\n0.294628 0.264788 0.519714 F\n0.212554 0.700174 0.012005 F\n0.705372 0.735212 0.480286 F\n0.757934 0.673626 0.078163 F\n0.242066 0.326374 0.921837 F\n",
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{
"id": "mp-863410",
"created_at": "2022-09-04T14:42:58.635129Z",
"structure_string": "Li4 Nb2 P10 O30\n1.0\n13.564582 0.000000 0.000000\n0.000000 5.365334 0.000000\n0.000000 1.844967 8.698558\nLi Nb P O\n4 2 10 30\ndirect\n0.878474 0.943204 0.086632 Li\n0.621526 0.943204 0.086632 Li\n0.378474 0.056796 0.913368 Li\n0.121526 0.056796 0.913368 Li\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.500000 Nb\n0.358203 0.004168 0.485347 P\n0.141797 0.004168 0.485347 P\n0.922079 0.663474 0.818931 P\n0.577921 0.663474 0.818931 P\n0.250000 0.542002 0.983764 P\n0.750000 0.457998 0.016236 P\n0.422079 0.336526 0.181069 P\n0.077921 0.336526 0.181069 P\n0.641797 0.995832 0.514653 P\n0.858203 0.995832 0.514653 P\n0.750000 0.937179 0.461113 O\n0.962147 0.813894 0.928546 O\n0.537853 0.813894 0.928546 O\n0.250000 0.802603 0.883489 O\n0.856521 0.850429 0.690478 O\n0.643479 0.850429 0.690478 O\n0.573511 0.873810 0.417258 O\n0.926489 0.873810 0.417258 O\n0.367941 0.721802 0.489943 O\n0.132059 0.721802 0.489943 O\n0.841834 0.458539 0.897303 O\n0.658166 0.458539 0.897303 O\n0.992283 0.515093 0.737484 O\n0.507717 0.515093 0.737484 O\n0.750000 0.700204 0.076151 O\n0.250000 0.299796 0.923849 O\n0.492283 0.484907 0.262516 O\n0.007717 0.484907 0.262516 O\n0.341834 0.541461 0.102697 O\n0.158166 0.541461 0.102697 O\n0.867941 0.278198 0.510057 O\n0.632059 0.278198 0.510057 O\n0.426489 0.126190 0.582742 O\n0.073511 0.126190 0.582742 O\n0.356521 0.149571 0.309522 O\n0.143479 0.149571 0.309522 O\n0.750000 0.197397 0.116511 O\n0.462147 0.186106 0.071454 O\n0.037853 0.186106 0.071454 O\n0.250000 0.062821 0.538887 O\n",
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{
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"structure_string": "V4 Co2 O12\n1.0\n3.585120 -0.001749 0.000075\n-1.791157 4.623266 -1.330106\n-1.792605 5.011723 12.487509\nV Co O\n4 2 12\ndirect\n0.762416 0.890291 0.659719 V\n0.212312 0.109469 0.340233 V\n0.762991 0.390410 0.160732 V\n0.212021 0.609837 0.839327 V\n0.987366 0.499897 0.499962 Co\n0.987535 0.000145 0.000035 Co\n0.712520 0.153398 0.296755 O\n0.711539 0.652615 0.795619 O\n0.263512 0.347700 0.204453 O\n0.262192 0.846355 0.703199 O\n0.058414 0.763999 0.377987 O\n0.059034 0.265134 0.878084 O\n0.916105 0.735114 0.121972 O\n0.916371 0.235699 0.621911 O\n0.353386 0.288481 0.443120 O\n0.354099 0.791268 0.941686 O\n0.620947 0.209036 0.058350 O\n0.621240 0.711153 0.556859 O\n",
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{
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"created_at": "2022-09-04T14:43:05.496076Z",
"structure_string": "Y1 Hf1 Mg14 O16\n1.0\n4.392943 0.000000 0.000000\n0.000000 8.771164 0.000000\n0.000000 0.000000 8.795257\nY Hf Mg O\n1 1 14 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Hf\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.255157 Mg\n0.500000 0.000000 0.744843 Mg\n0.500000 0.500000 0.251511 Mg\n0.500000 0.500000 0.748489 Mg\n0.500000 0.263510 0.000000 Mg\n0.500000 0.258601 0.500000 Mg\n0.500000 0.736490 0.000000 Mg\n0.500000 0.741399 0.500000 Mg\n0.000000 0.260620 0.253215 Mg\n0.000000 0.260620 0.746785 Mg\n0.000000 0.739380 0.253215 Mg\n0.000000 0.739380 0.746785 Mg\n0.000000 0.262271 0.000000 O\n0.000000 0.260350 0.500000 O\n0.000000 0.737729 0.000000 O\n0.000000 0.739650 0.500000 O\n0.500000 0.251573 0.248594 O\n0.500000 0.251573 0.751406 O\n0.500000 0.748427 0.248594 O\n0.500000 0.748427 0.751406 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.253926 O\n0.000000 0.000000 0.746074 O\n0.000000 0.500000 0.250242 O\n0.000000 0.500000 0.749758 O\n",
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{
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"structure_string": "Ca4 La2 Mn4 O14\n1.0\n3.939788 -0.000089 0.000009\n-1.969920 1.903463 9.778328\n0.000182 -7.613844 0.000033\nCa La Mn O\n4 2 4 14\ndirect\n0.314658 0.629330 0.657309 Ca\n0.314675 0.629331 0.157326 Ca\n0.685335 0.370660 0.342697 Ca\n0.685316 0.370661 0.842686 Ca\n0.499979 0.999979 0.250037 La\n0.499994 0.999990 0.749959 La\n0.102133 0.204266 0.551067 Mn\n0.897908 0.795776 0.448939 Mn\n0.102112 0.204244 0.051044 Mn\n0.897890 0.795748 0.948957 Mn\n0.999999 0.999997 0.500003 O\n0.000004 0.999999 0.999992 O\n0.199724 0.399499 0.599823 O\n0.199735 0.399497 0.099835 O\n0.800267 0.600507 0.400164 O\n0.800255 0.600508 0.900173 O\n0.096007 0.192076 0.298017 O\n0.095998 0.192088 0.798023 O\n0.903991 0.807909 0.701976 O\n0.904015 0.807923 0.201978 O\n0.596440 0.192935 0.548213 O\n0.596443 0.192928 0.048217 O\n0.403559 0.807072 0.451783 O\n0.403564 0.807078 0.951781 O\n",
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],
"chemical_system": "Ca-La-Mn-O",
"density": 4.992407840195587,
"density_atomic": 0.08182184107469272,
"volume": 293.3202148078178,
"volume_molar": 7.360065088858812,
"formula_full": "Ca4 La2 Mn4 O14",
"formula_reduced": "Ca2LaMn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -191.69416811,
"energy_per_atom": -7.987257004583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.40416811,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0004887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.635000Z",
"spacegroup": 71
},
{
"id": "mp-606377",
"created_at": "2022-09-04T14:42:58.720202Z",
"structure_string": "Ce4 Zn8 Ru2\n1.0\n7.193594 0.000000 0.000000\n0.000000 7.193594 0.000000\n0.000000 0.000000 5.194491\nCe Zn Ru\n4 8 2\ndirect\n0.000000 0.500000 0.776090 Ce\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.223910 Ce\n0.500000 0.500000 0.000000 Ce\n0.185085 0.685085 0.289960 Zn\n0.814915 0.685085 0.289960 Zn\n0.814915 0.314915 0.289960 Zn\n0.314915 0.185085 0.710040 Zn\n0.185085 0.314915 0.289960 Zn\n0.685085 0.185085 0.710040 Zn\n0.685085 0.814915 0.710040 Zn\n0.314915 0.814915 0.710040 Zn\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.500000 Ru\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ce",
"Zn",
"Ru"
],
"chemical_system": "Ce-Ru-Zn",
"density": 7.943526412754268,
"density_atomic": 0.05208266418136875,
"volume": 268.8034535108929,
"volume_molar": 11.562658812976522,
"formula_full": "Ce4 Zn8 Ru2",
"formula_reduced": "Ce2Zn4Ru",
"formula_anonymous": "AB2C4",
"energy": -57.69420383,
"energy_per_atom": -4.121014559285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.69420383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2287069,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.266000Z",
"spacegroup": 129
}
]
}