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{
"id": "mp-988",
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"structure_string": "Si6 N8\n1.0\n3.830154 -6.634021 0.000000\n3.830154 6.634021 0.000000\n0.000000 0.000000 2.925085\nSi N\n6 8\ndirect\n0.231244 0.825137 0.750000 Si\n0.406107 0.231244 0.250000 Si\n0.825137 0.593893 0.250000 Si\n0.174863 0.406107 0.750000 Si\n0.593893 0.768756 0.750000 Si\n0.768756 0.174863 0.250000 Si\n0.333333 0.666667 0.750000 N\n0.666667 0.333333 0.250000 N\n0.969321 0.670057 0.750000 N\n0.299264 0.969321 0.250000 N\n0.670057 0.700736 0.250000 N\n0.329943 0.299264 0.750000 N\n0.030679 0.329943 0.250000 N\n0.700736 0.030679 0.750000 N\n",
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{
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"structure_string": "Nb8 Fe2 S16\n1.0\n3.323320 -5.756159 0.000000\n3.323320 5.756159 0.000000\n0.000000 0.000000 11.679464\nNb Fe S\n8 2 16\ndirect\n0.000000 0.000000 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.493737 0.987475 0.750000 Nb\n0.012525 0.506263 0.750000 Nb\n0.493737 0.506263 0.750000 Nb\n0.506263 0.012525 0.250000 Nb\n0.987475 0.493737 0.250000 Nb\n0.506263 0.493737 0.250000 Nb\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.888025 S\n0.666667 0.333333 0.111975 S\n0.666667 0.333333 0.388025 S\n0.333333 0.666667 0.611975 S\n0.835624 0.671248 0.884742 S\n0.328752 0.164376 0.884742 S\n0.835624 0.164376 0.884742 S\n0.164376 0.328752 0.115258 S\n0.671248 0.835624 0.115258 S\n0.164376 0.835624 0.115258 S\n0.164376 0.328752 0.384742 S\n0.671248 0.835624 0.384742 S\n0.164376 0.835624 0.384742 S\n0.835624 0.671248 0.615258 S\n0.328752 0.164376 0.615258 S\n0.835624 0.164376 0.615258 S\n",
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"updated_at": "2021-11-28T01:38:05.841000Z",
"spacegroup": 194
},
{
"id": "mp-554235",
"created_at": "2022-09-04T14:47:21.898714Z",
"structure_string": "La4 Hf4 O14\n1.0\n0.000000 5.333294 5.333294\n5.333294 0.000000 5.333294\n5.333294 5.333294 0.000000\nLa Hf O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 La\n0.625000 0.625000 0.625000 La\n0.125000 0.625000 0.625000 La\n0.625000 0.125000 0.625000 La\n0.125000 0.125000 0.125000 Hf\n0.625000 0.125000 0.125000 Hf\n0.125000 0.625000 0.125000 Hf\n0.125000 0.125000 0.625000 Hf\n0.761615 0.761615 0.238385 O\n0.761615 0.238385 0.238385 O\n0.238385 0.761615 0.238385 O\n0.238385 0.238385 0.761615 O\n0.011615 0.488385 0.011615 O\n0.488385 0.011615 0.011615 O\n0.488385 0.011615 0.488385 O\n0.250000 0.250000 0.250000 O\n0.011615 0.488385 0.488385 O\n0.238385 0.761615 0.761615 O\n0.761615 0.238385 0.761615 O\n0.000000 0.000000 0.000000 O\n0.488385 0.488385 0.011615 O\n0.011615 0.011615 0.488385 O\n",
"nsites": 22,
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"elements": [
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"density": 8.174460892084864,
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"formula_full": "La4 Hf4 O14",
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"spacegroup": 227
},
{
"id": "mp-1097244",
"created_at": "2022-09-04T14:47:21.905713Z",
"structure_string": "Ti1 Mn2 Cr1\n1.0\n-5.055693 5.160719 7.144560\n5.055693 -5.160719 7.144560\n5.055693 5.160719 -7.144560\nTi Mn Cr\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.227933 0.000000 0.227933 Mn\n0.772067 0.000000 0.772067 Mn\n0.500000 0.000000 0.500000 Cr\n",
"nsites": 4,
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"elements": [
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"density": 0.4670918592188164,
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"volume": 745.635172007746,
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"formula_full": "Ti1 Mn2 Cr1",
"formula_reduced": "TiMn2Cr",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:08.415000Z",
"spacegroup": 71
},
{
"id": "mp-1095068",
"created_at": "2022-09-04T14:47:21.922513Z",
"structure_string": "Lu2 B4 C4\n1.0\n3.777756 0.000000 0.000000\n0.000000 3.777756 0.000000\n0.000000 0.000000 6.930676\nLu B C\n2 4 4\ndirect\n0.000000 0.000000 0.750000 Lu\n0.000000 0.000000 0.250000 Lu\n0.214598 0.500000 0.000000 B\n0.785402 0.500000 0.000000 B\n0.500000 0.214598 0.500000 B\n0.500000 0.785402 0.500000 B\n0.500000 0.187906 0.000000 C\n0.500000 0.812094 0.000000 C\n0.812094 0.500000 0.500000 C\n0.187906 0.500000 0.500000 C\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.407329615132113,
"density_atomic": 0.10110126633526292,
"volume": 98.91072943477187,
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"formula_full": "Lu2 B4 C4",
"formula_reduced": "Lu(BC)2",
"formula_anonymous": "AB2C2",
"energy": -75.36581619,
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"spacegroup": 131
},
{
"id": "mp-1174931",
"created_at": "2022-09-04T14:47:22.074936Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.422466 4.920136 0.000000\n-4.422466 4.920136 0.000000\n0.000000 0.826488 4.951841\nLi Mn Co O\n7 2 3 12\ndirect\n0.742573 0.741943 0.751632 Li\n0.420326 0.094682 0.740622 Li\n0.092327 0.416765 0.750928 Li\n0.258057 0.257427 0.248368 Li\n0.905318 0.579674 0.259378 Li\n0.583235 0.907673 0.249072 Li\n0.499674 0.500326 0.500000 Li\n0.999452 0.000548 0.000000 Mn\n0.167195 0.832805 0.500000 Mn\n0.661660 0.338340 0.000000 Co\n0.344153 0.655847 0.000000 Co\n0.818762 0.181238 0.500000 Co\n0.114726 0.103869 0.639955 O\n0.797927 0.439741 0.637810 O\n0.427804 0.793379 0.636939 O\n0.619735 0.617541 0.113870 O\n0.267544 0.953601 0.142331 O\n0.957545 0.269882 0.124298 O\n0.382459 0.380265 0.886130 O\n0.046399 0.732456 0.857669 O\n0.730118 0.042455 0.875702 O\n0.896131 0.885274 0.360045 O\n0.560259 0.202073 0.362190 O\n0.206621 0.572196 0.363061 O\n",
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"elements": [
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"Co",
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.062860382630092,
"density_atomic": 0.11137121163154322,
"volume": 215.49554546825615,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -153.8360767,
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"spacegroup": 5
},
{
"id": "mp-1177530",
"created_at": "2022-09-04T14:47:21.884293Z",
"structure_string": "Li4 Mn2 Ni3 Sn3 O16\n1.0\n3.040464 5.213655 0.000000\n-3.040464 5.213655 0.000000\n0.000000 0.024264 9.537999\nLi Mn Ni Sn O\n4 2 3 3 16\ndirect\n0.328498 0.328498 0.109245 Li\n0.017858 0.017858 0.011584 Li\n0.012551 0.012551 0.500085 Li\n0.665188 0.665188 0.600357 Li\n0.328897 0.328897 0.511209 Mn\n0.657406 0.657406 0.019426 Mn\n0.169541 0.169541 0.786482 Ni\n0.826620 0.340833 0.287727 Ni\n0.340833 0.826620 0.287727 Ni\n0.659165 0.168828 0.788174 Sn\n0.168828 0.659165 0.788174 Sn\n0.829352 0.829352 0.287985 Sn\n0.663759 0.169171 0.405041 O\n0.480350 0.480350 0.648857 O\n0.329771 0.329771 0.903045 O\n0.002709 0.002709 0.687895 O\n0.009302 0.009302 0.199580 O\n0.169171 0.663759 0.405041 O\n0.478534 0.041470 0.646576 O\n0.041470 0.478534 0.646576 O\n0.832029 0.832029 0.908782 O\n0.174231 0.174231 0.400721 O\n0.952374 0.517401 0.150231 O\n0.517401 0.952374 0.150231 O\n0.657532 0.657532 0.393303 O\n0.826501 0.339796 0.907101 O\n0.519128 0.519128 0.153886 O\n0.339796 0.826501 0.907101 O\n",
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{
"id": "mp-1422029",
"created_at": "2022-09-04T14:47:21.886778Z",
"structure_string": "Mn1 S2\n1.0\n7.404182 -1.675890 0.000000\n7.404182 1.675890 0.000000\n7.024855 0.000000 2.877834\nMn S\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.393303 0.393303 0.393303 S\n0.606697 0.606697 0.606697 S\n",
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{
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"structure_string": "Eu2 As3 Pt1\n1.0\n2.214950 -3.836406 0.000000\n2.214950 3.836406 0.000000\n0.000000 0.000000 8.468653\nEu As Pt\n2 3 1\ndirect\n0.333333 0.666667 0.241715 Eu\n0.333333 0.666667 0.758285 Eu\n0.666667 0.333333 0.500000 As\n0.000000 0.000000 0.000000 As\n0.000000 0.000000 0.500000 As\n0.666667 0.333333 0.000000 Pt\n",
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"volume": 143.92386801323465,
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"formula_full": "Eu2 As3 Pt1",
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{
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"structure_string": "Np2 Te6\n1.0\n2.029740 -14.216190 0.000000\n2.029740 14.216190 0.000000\n0.000000 0.000000 4.501749\nNp Te\n2 6\ndirect\n0.958852 0.041148 0.250000 Np\n0.041148 0.958852 0.750000 Np\n0.840188 0.159812 0.250000 Te\n0.159812 0.840188 0.750000 Te\n0.686097 0.313903 0.250000 Te\n0.313903 0.686097 0.750000 Te\n0.556877 0.443123 0.250000 Te\n0.443123 0.556877 0.750000 Te\n",
"nsites": 8,
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],
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{
"id": "mp-1367721",
"created_at": "2022-09-04T14:47:21.900632Z",
"structure_string": "Li4 Fe2 P4 O14\n1.0\n5.341402 0.000000 0.000000\n-2.002533 6.250324 0.000000\n-0.741697 -3.402421 8.207189\nLi Fe P O\n4 2 4 14\ndirect\n0.104921 0.756284 0.001947 Li\n0.577898 0.462337 0.750549 Li\n0.422102 0.537663 0.249451 Li\n0.895079 0.243716 0.998053 Li\n0.743771 0.239866 0.364574 Fe\n0.256229 0.760134 0.635426 Fe\n0.846061 0.758066 0.391297 P\n0.698255 0.817430 0.883722 P\n0.301745 0.182570 0.116278 P\n0.153939 0.241934 0.608703 P\n0.729230 0.558235 0.333434 O\n0.646222 0.886338 0.417198 O\n0.435771 0.724406 0.842499 O\n0.101969 0.309226 0.153568 O\n0.361674 0.170902 0.944836 O\n0.074591 0.307975 0.462583 O\n0.868057 0.080450 0.765809 O\n0.131943 0.919550 0.234191 O\n0.925409 0.692025 0.537417 O\n0.638326 0.829098 0.055164 O\n0.898031 0.690774 0.846432 O\n0.564229 0.275594 0.157501 O\n0.353778 0.113662 0.582802 O\n0.270770 0.441765 0.666566 O\n",
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{
"id": "mp-752465",
"created_at": "2022-09-04T14:47:21.963781Z",
"structure_string": "Li2 V2 F8\n1.0\n5.480088 0.000000 0.000000\n-0.173921 5.561943 0.000000\n-2.710870 -0.101198 5.392713\nLi V F\n2 2 8\ndirect\n0.966873 0.246769 0.446385 Li\n0.033127 0.753231 0.553615 Li\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.764471 0.705725 0.939243 F\n0.130432 0.965377 0.354618 F\n0.266776 0.463088 0.647283 F\n0.276486 0.793164 0.963271 F\n0.723514 0.206836 0.036729 F\n0.733224 0.536912 0.352717 F\n0.869568 0.034623 0.645382 F\n0.235529 0.294275 0.060757 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.7049597853786955,
"density_atomic": 0.07300622154000538,
"volume": 164.3695529897316,
"volume_molar": 8.248804873020354,
"formula_full": "Li2 V2 F8",
"formula_reduced": "LiVF4",
"formula_anonymous": "ABC4",
"energy": -75.68311007,
"energy_per_atom": -6.3069258391666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.58711007,
"band_gap": 1.7881,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.680000Z",
"spacegroup": 2
}
]
}