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{
"id": "mp-1228652",
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{
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"structure_string": "Na2 P2 W4 O16\n1.0\n5.467692 0.000000 0.000000\n0.000000 6.847677 0.000000\n0.000000 1.462884 9.038020\nNa P W O\n2 2 4 16\ndirect\n0.250000 0.275017 0.563798 Na\n0.750000 0.724983 0.436202 Na\n0.250000 0.777780 0.623398 P\n0.750000 0.222220 0.376602 P\n0.750000 0.050439 0.753135 W\n0.250000 0.359839 0.908113 W\n0.750000 0.640161 0.091887 W\n0.250000 0.949561 0.246865 W\n0.485211 0.890049 0.651254 O\n0.985211 0.109951 0.348746 O\n0.250000 0.565709 0.709292 O\n0.491893 0.218496 0.802844 O\n0.008107 0.218496 0.802844 O\n0.750000 0.434291 0.290708 O\n0.514789 0.109951 0.348746 O\n0.500000 0.500000 0.000000 O\n0.250000 0.754086 0.456136 O\n0.014789 0.890049 0.651254 O\n0.750000 0.858634 0.919217 O\n0.991893 0.781504 0.197156 O\n0.508107 0.781504 0.197156 O\n0.000000 0.500000 0.000000 O\n0.750000 0.245914 0.543864 O\n0.250000 0.141366 0.080783 O\n",
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"spacegroup": 11
},
{
"id": "mp-1101535",
"created_at": "2022-09-04T14:47:27.951212Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n-0.736367 6.706283 2.965671\n-0.283282 0.065443 8.380537\n10.443659 -0.394658 -0.405632\nLi Mn P O\n8 4 8 28\ndirect\n0.823951 0.565793 0.150281 Li\n0.824221 0.565803 0.650265 Li\n0.175751 0.434169 0.349762 Li\n0.176057 0.434224 0.849694 Li\n0.868581 0.992220 0.149787 Li\n0.868809 0.992163 0.649847 Li\n0.131176 0.007850 0.350143 Li\n0.131409 0.007734 0.850196 Li\n0.277608 0.720186 0.587869 Mn\n0.721979 0.279767 0.411898 Mn\n0.277987 0.720141 0.088116 Mn\n0.722379 0.279765 0.912161 Mn\n0.865236 0.823130 0.387941 P\n0.865223 0.823163 0.887981 P\n0.134774 0.176848 0.112029 P\n0.134751 0.176882 0.612033 P\n0.548961 0.701475 0.367977 P\n0.549024 0.701445 0.868029 P\n0.450953 0.298560 0.131951 P\n0.451083 0.298534 0.632049 P\n0.661369 0.211985 0.088734 O\n0.661477 0.211946 0.588800 O\n0.338498 0.788095 0.411125 O\n0.338673 0.788003 0.911330 O\n0.689536 0.546476 0.454246 O\n0.689781 0.546500 0.954327 O\n0.310235 0.453517 0.045703 O\n0.310460 0.453548 0.545755 O\n0.960336 0.796656 0.030366 O\n0.960299 0.796538 0.530338 O\n0.039628 0.203465 0.469642 O\n0.039800 0.203331 0.969624 O\n0.367545 0.145425 0.108726 O\n0.367512 0.145473 0.608686 O\n0.632490 0.854549 0.391324 O\n0.632460 0.854606 0.891282 O\n0.147433 0.004219 0.164800 O\n0.147490 0.004198 0.664763 O\n0.852497 0.995822 0.335216 O\n0.852586 0.995777 0.835211 O\n0.038836 0.332612 0.199609 O\n0.038844 0.332547 0.699715 O\n0.961164 0.667440 0.300289 O\n0.961112 0.667421 0.800369 O\n0.456794 0.342824 0.277323 O\n0.456896 0.342623 0.777432 O\n0.543223 0.657324 0.222588 O\n0.543119 0.657225 0.722662 O\n",
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"formula_full": "Li8 Mn4 P8 O28",
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"spacegroup": 2
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{
"id": "mp-1219772",
"created_at": "2022-09-04T14:47:27.955017Z",
"structure_string": "Pr1 Y1 Co4\n1.0\n0.000000 3.635460 3.635460\n3.635460 0.000000 3.635460\n3.635460 3.635460 0.000000\nPr Y Co\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Pr\n0.000000 0.000000 0.000000 Y\n0.625545 0.625545 0.123365 Co\n0.625545 0.123365 0.625545 Co\n0.123365 0.625545 0.625545 Co\n0.625545 0.625545 0.625545 Co\n",
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"formula_full": "Pr1 Y1 Co4",
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"formula_anonymous": "ABC4",
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{
"id": "mp-21029",
"created_at": "2022-09-04T14:47:27.968127Z",
"structure_string": "Li2 In1 Pd1\n1.0\n0.000000 3.211616 3.211616\n3.211616 0.000000 3.211616\n3.211616 3.211616 0.000000\nLi In Pd\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 In\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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"density": 5.893018931254261,
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"spacegroup": 216
},
{
"id": "mp-999392",
"created_at": "2022-09-04T14:47:27.993549Z",
"structure_string": "Nb1 Cr3\n1.0\n-1.753465 1.753465 4.455283\n1.753465 -1.753465 4.455283\n1.753465 1.753465 -4.455283\nNb Cr\n1 3\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Cr\n0.750000 0.250000 0.500000 Cr\n0.250000 0.750000 0.500000 Cr\n",
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{
"id": "mp-1641174",
"created_at": "2022-09-04T14:47:28.005043Z",
"structure_string": "Mn6 In4 Sb6 O28\n1.0\n-0.050473 -5.052656 -5.042313\n5.193722 -10.302229 5.286172\n-5.054115 -0.052621 5.044708\nMn In Sb O\n6 4 6 28\ndirect\n0.499691 0.249918 0.750096 Mn\n0.000237 0.249933 0.249974 Mn\n0.000136 0.749868 0.749887 Mn\n0.499896 0.500326 0.500031 Mn\n0.500166 0.999804 0.000119 Mn\n0.500345 0.749765 0.250091 Mn\n0.503469 0.494808 0.002428 In\n0.496359 0.005279 0.497485 In\n0.002756 0.495579 0.501606 In\n0.997342 0.004374 0.998432 In\n0.001426 0.497463 0.000954 Sb\n0.998562 0.002556 0.499050 Sb\n0.999930 0.750009 0.249922 Sb\n0.999961 0.250037 0.750007 Sb\n0.499990 0.750003 0.750010 Sb\n0.500064 0.250027 0.250057 Sb\n0.373918 0.439438 0.686712 O\n0.367883 0.942529 0.190042 O\n0.632180 0.557473 0.309935 O\n0.626095 0.060608 0.813367 O\n0.095736 0.570558 0.834174 O\n0.080324 0.086240 0.333051 O\n0.919834 0.413733 0.167035 O\n0.904130 0.929509 0.665762 O\n0.670823 0.280155 0.548821 O\n0.665461 0.791086 0.043132 O\n0.334403 0.708886 0.456893 O\n0.329083 0.220013 0.951189 O\n0.077269 0.790779 0.036227 O\n0.071542 0.295938 0.532883 O\n0.673660 0.789781 0.631534 O\n0.671027 0.296249 0.132469 O\n0.928601 0.204077 0.967202 O\n0.922538 0.709193 0.463581 O\n0.329126 0.203705 0.367594 O\n0.326340 0.710145 0.868478 O\n0.669909 0.585486 0.837496 O\n0.665531 0.086592 0.316256 O\n0.077551 0.585613 0.243692 O\n0.097443 0.086472 0.747970 O\n0.334485 0.413492 0.183593 O\n0.330031 0.914484 0.662564 O\n0.902465 0.413638 0.751907 O\n0.922281 0.914380 0.256295 O\n",
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"formula_full": "Mn6 In4 Sb6 O28",
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{
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"structure_string": "Mg14 Ir6\n1.0\n-4.634579 4.634579 4.634579\n4.634579 -4.634579 4.634579\n4.634579 4.634579 -4.634579\nMg Ir\n14 6\ndirect\n0.500000 0.750000 0.250000 Mg\n0.500000 0.250000 0.750000 Mg\n0.250000 0.500000 0.750000 Mg\n0.750000 0.500000 0.250000 Mg\n0.750000 0.250000 0.500000 Mg\n0.250000 0.750000 0.500000 Mg\n0.310713 0.310713 0.310713 Mg\n0.689287 0.689287 0.689287 Mg\n0.000000 0.000000 0.689287 Mg\n0.000000 0.689287 0.000000 Mg\n0.000000 0.000000 0.310713 Mg\n0.000000 0.310713 0.000000 Mg\n0.689287 0.000000 0.000000 Mg\n0.310713 0.000000 0.000000 Mg\n0.000000 0.352174 0.352174 Ir\n0.000000 0.647826 0.647826 Ir\n0.352174 0.000000 0.352174 Ir\n0.647826 0.000000 0.647826 Ir\n0.352174 0.352174 0.000000 Ir\n0.647826 0.647826 0.000000 Ir\n",
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"formula_full": "Mg14 Ir6",
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{
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"structure_string": "K2 Na1 Co1 N6 O12\n1.0\n0.000000 5.147997 5.147997\n5.147997 0.000000 5.147997\n5.147997 5.147997 0.000000\nK Na Co N O\n2 1 1 6 12\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Co\n0.806406 0.193594 0.193594 N\n0.193594 0.806406 0.806406 N\n0.193594 0.806406 0.193594 N\n0.806406 0.193594 0.806406 N\n0.193594 0.193594 0.806406 N\n0.806406 0.806406 0.193594 N\n0.359955 0.150166 0.849834 O\n0.640045 0.849834 0.150166 O\n0.150166 0.359955 0.640045 O\n0.849834 0.640045 0.359955 O\n0.849834 0.359955 0.150166 O\n0.150166 0.640045 0.849834 O\n0.640045 0.150166 0.359955 O\n0.359955 0.849834 0.640045 O\n0.150166 0.849834 0.359955 O\n0.849834 0.150166 0.640045 O\n0.640045 0.359955 0.849834 O\n0.359955 0.640045 0.150166 O\n",
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{
"id": "mp-773725",
"created_at": "2022-09-04T14:47:27.958256Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.637303 0.000000 0.000000\n0.055670 8.642310 0.000000\n0.010902 0.319673 10.036434\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.749216 0.913671 0.123493 Na\n0.500263 0.248519 0.624017 Na\n0.763331 0.918349 0.627659 Li\n0.972119 0.733262 0.389130 Li\n0.528638 0.733776 0.390124 Li\n0.976280 0.731530 0.883389 Li\n0.522964 0.733637 0.882614 Li\n0.472432 0.268401 0.114700 Li\n0.029351 0.269737 0.113774 Li\n0.020836 0.266934 0.614447 Li\n0.243226 0.083807 0.370356 Li\n0.237338 0.086598 0.872635 Li\n0.248920 0.647786 0.113281 Mn\n0.250338 0.646193 0.610944 Mn\n0.755274 0.351257 0.383301 Mn\n0.751845 0.354311 0.888670 Mn\n0.749096 0.584747 0.144227 P\n0.754903 0.594538 0.643551 P\n0.250918 0.408044 0.351583 P\n0.245809 0.411700 0.854542 P\n0.249502 0.962163 0.135795 C\n0.240758 0.957111 0.638940 C\n0.750834 0.038449 0.371365 C\n0.752721 0.047098 0.860756 C\n0.749114 0.889834 0.353863 O\n0.750800 0.897445 0.845874 O\n0.247044 0.920012 0.012879 O\n0.248176 0.920205 0.515022 O\n0.248552 0.857904 0.232629 O\n0.254551 0.849935 0.733545 O\n0.933523 0.675254 0.088037 O\n0.563868 0.676573 0.088825 O\n0.933697 0.697554 0.594712 O\n0.565792 0.682869 0.590145 O\n0.750653 0.584670 0.300258 O\n0.246352 0.577825 0.400244 O\n0.750690 0.585308 0.799884 O\n0.249837 0.581083 0.902522 O\n0.747750 0.412499 0.103118 O\n0.244487 0.417204 0.195401 O\n0.769461 0.426811 0.593813 O\n0.230868 0.420171 0.699362 O\n0.440082 0.315681 0.397361 O\n0.071478 0.309358 0.405607 O\n0.434579 0.315697 0.899306 O\n0.067259 0.315832 0.913298 O\n0.755672 0.134013 0.268902 O\n0.758333 0.138672 0.755606 O\n0.748485 0.091273 0.490905 O\n0.749490 0.106918 0.976992 O\n0.252627 0.107721 0.165369 O\n0.219869 0.100061 0.673224 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7547366953867116,
"density_atomic": 0.09032384693372213,
"volume": 575.7062145299965,
"volume_molar": 6.667276654435377,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.19521608,
"energy_per_atom": -7.311446463076924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.28721608,
"band_gap": 3.2926,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0040448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.848000Z",
"spacegroup": 1
},
{
"id": "mp-1205812",
"created_at": "2022-09-04T14:47:27.960301Z",
"structure_string": "Sm4 Sc2 Si4\n1.0\n7.324274 0.000000 0.000000\n0.000000 7.324274 0.000000\n0.000000 0.000000 4.343583\nSm Sc Si\n4 2 4\ndirect\n0.676986 0.176986 0.500000 Sm\n0.323014 0.823014 0.500000 Sm\n0.176986 0.323014 0.500000 Sm\n0.823014 0.676986 0.500000 Sm\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.118645 0.618645 0.000000 Si\n0.881355 0.381355 0.000000 Si\n0.618645 0.881355 0.000000 Si\n0.381355 0.118645 0.000000 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sm",
"Sc",
"Si"
],
"chemical_system": "Sc-Si-Sm",
"density": 5.727464923047684,
"density_atomic": 0.04291634319747526,
"volume": 233.01146497934366,
"volume_molar": 14.03227840799418,
"formula_full": "Sm4 Sc2 Si4",
"formula_reduced": "Sm2ScSi2",
"formula_anonymous": "AB2C2",
"energy": -60.30264002,
"energy_per_atom": -6.030264002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -60.58664002,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0257485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.203000Z",
"spacegroup": 127
},
{
"id": "mp-752860",
"created_at": "2022-09-04T14:47:27.969124Z",
"structure_string": "Mn6 O10 F2\n1.0\n3.156308 4.453055 0.000000\n-3.156308 4.453055 0.000000\n0.000000 2.855101 6.662779\nMn O F\n6 10 2\ndirect\n0.670442 0.670442 0.839884 Mn\n0.348206 0.348206 0.672597 Mn\n0.651794 0.651794 0.327403 Mn\n0.329558 0.329558 0.160116 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.639802 0.029615 0.669352 O\n0.970385 0.360198 0.330648 O\n0.569055 0.569055 0.624456 O\n0.235414 0.235414 0.960973 O\n0.764586 0.764586 0.039027 O\n0.430945 0.430945 0.375544 O\n0.360198 0.970385 0.330648 O\n0.029615 0.639802 0.669352 O\n0.694169 0.305831 0.000000 O\n0.305831 0.694169 0.000000 O\n0.880249 0.880249 0.305166 F\n0.119751 0.119751 0.694834 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.677854912148969,
"density_atomic": 0.09610581499057542,
"volume": 187.29355764544698,
"volume_molar": 6.266156486566977,
"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
"formula_anonymous": "AB3C5",
"energy": -143.13649617,
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"updated_at": "2021-11-28T01:38:14.317000Z",
"spacegroup": 12
}
]
}