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{
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{
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"structure_string": "Li9 Mn7 O16\n1.0\n5.840234 0.000000 0.000000\n2.866557 5.295026 0.000000\n1.406684 1.647523 9.642912\nLi Mn O\n9 7 16\ndirect\n0.500000 0.500000 0.500000 Li\n0.872498 0.377750 0.254003 Li\n0.251937 0.248187 0.996685 Li\n0.620219 0.128721 0.749390 Li\n0.000000 0.000000 0.500000 Li\n0.379781 0.871279 0.250610 Li\n0.748063 0.751813 0.003315 Li\n0.127502 0.622250 0.745997 Li\n0.500000 0.000000 0.500000 Li\n0.627899 0.622929 0.745474 Mn\n0.000000 0.500000 0.500000 Mn\n0.372101 0.377071 0.254526 Mn\n0.250692 0.751630 0.999479 Mn\n0.133958 0.114978 0.743470 Mn\n0.866042 0.885022 0.256530 Mn\n0.749308 0.248370 0.000521 Mn\n0.322798 0.814690 0.637720 O\n0.712458 0.686075 0.374095 O\n0.075146 0.575775 0.128841 O\n0.463162 0.429751 0.874590 O\n0.839332 0.302125 0.618173 O\n0.174601 0.233244 0.382644 O\n0.581410 0.057666 0.123976 O\n0.963303 0.932428 0.871203 O\n0.677202 0.185310 0.362280 O\n0.036697 0.067572 0.128797 O\n0.418590 0.942334 0.876024 O\n0.825399 0.766756 0.617356 O\n0.160668 0.697875 0.381827 O\n0.536838 0.570249 0.125410 O\n0.924854 0.424225 0.871159 O\n0.287542 0.313925 0.625905 O\n",
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"formula_full": "Li9 Mn7 O16",
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{
"id": "mp-1019269",
"created_at": "2022-09-04T14:41:46.599010Z",
"structure_string": "Sr2 H3 I1\n1.0\n2.124124 -3.679091 0.000000\n2.124124 3.679091 0.000000\n0.000000 0.000000 7.715925\nSr H I\n2 3 1\ndirect\n0.666667 0.333333 0.678678 Sr\n0.333333 0.666667 0.321322 Sr\n0.000000 0.000000 0.500000 H\n0.666667 0.333333 0.358530 H\n0.333333 0.666667 0.641470 H\n0.000000 0.000000 0.000000 I\n",
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{
"id": "mp-1120822",
"created_at": "2022-09-04T14:41:46.637762Z",
"structure_string": "Ti4 Zn4 Sn4 O16\n1.0\n3.115084 0.000000 0.000000\n0.000000 10.082016 0.000000\n0.000000 0.000000 11.707430\nTi Zn Sn O\n4 4 4 16\ndirect\n0.750000 0.184437 0.780237 Ti\n0.750000 0.315563 0.280237 Ti\n0.250000 0.815563 0.219763 Ti\n0.250000 0.684437 0.719763 Ti\n0.750000 0.481220 0.918911 Zn\n0.750000 0.018780 0.418911 Zn\n0.250000 0.518780 0.081089 Zn\n0.250000 0.981220 0.581089 Zn\n0.250000 0.350652 0.534217 Sn\n0.250000 0.149348 0.034217 Sn\n0.750000 0.649348 0.465783 Sn\n0.750000 0.850652 0.965783 Sn\n0.750000 0.309312 0.654666 O\n0.750000 0.190688 0.154666 O\n0.250000 0.690688 0.345334 O\n0.250000 0.809312 0.845334 O\n0.250000 0.087787 0.718864 O\n0.250000 0.412213 0.218864 O\n0.750000 0.912213 0.281136 O\n0.750000 0.587787 0.781136 O\n0.250000 0.275771 0.869466 O\n0.250000 0.224229 0.369466 O\n0.750000 0.724229 0.130534 O\n0.750000 0.775771 0.630534 O\n0.750000 0.063966 0.925361 O\n0.750000 0.436034 0.425361 O\n0.250000 0.936034 0.074639 O\n0.250000 0.563966 0.574639 O\n",
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"formula_full": "Ti4 Zn4 Sn4 O16",
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{
"id": "mp-1210529",
"created_at": "2022-09-04T14:41:46.701854Z",
"structure_string": "Na6 Er2 Br12\n1.0\n7.716724 0.000000 0.000000\n0.000000 7.400038 0.000000\n0.000000 7.379236 10.846018\nNa Er Br\n6 2 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.440843 0.242887 0.743632 Na\n0.559157 0.757113 0.256368 Na\n0.940843 0.757113 0.756368 Na\n0.059157 0.242887 0.243632 Na\n0.000000 0.000000 0.000000 Er\n0.500000 0.000000 0.500000 Er\n0.696714 0.905855 0.922652 Br\n0.303286 0.094145 0.077348 Br\n0.196714 0.094145 0.577348 Br\n0.803286 0.905855 0.422652 Br\n0.062366 0.370184 0.760908 Br\n0.937634 0.629816 0.239092 Br\n0.562366 0.629816 0.739092 Br\n0.437634 0.370184 0.260908 Br\n0.178995 0.751038 0.937271 Br\n0.821005 0.248962 0.062729 Br\n0.678995 0.248962 0.562729 Br\n0.321005 0.751038 0.437271 Br\n",
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"density": 3.8374606146593386,
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{
"id": "mp-1212176",
"created_at": "2022-09-04T14:41:46.734784Z",
"structure_string": "Hf4 Tl4 F20\n1.0\n7.967304 0.000000 0.000000\n0.000000 7.671989 0.000000\n0.000000 3.621897 7.120163\nHf Tl F\n4 4 20\ndirect\n0.837796 0.990995 0.340854 Hf\n0.162204 0.009005 0.659146 Hf\n0.337796 0.009005 0.159146 Hf\n0.662204 0.990995 0.840854 Hf\n0.528692 0.430965 0.296649 Tl\n0.471308 0.569035 0.703351 Tl\n0.028692 0.569035 0.203351 Tl\n0.971308 0.430965 0.796649 Tl\n0.791436 0.273801 0.163085 F\n0.208564 0.726199 0.836915 F\n0.291436 0.726199 0.336915 F\n0.708564 0.273801 0.663085 F\n0.563137 0.995133 0.289094 F\n0.436863 0.004867 0.710906 F\n0.063137 0.004867 0.210906 F\n0.936863 0.995133 0.789094 F\n0.790073 0.987751 0.064977 F\n0.209927 0.012249 0.935023 F\n0.290073 0.012249 0.435023 F\n0.709927 0.987751 0.564977 F\n0.494565 0.828193 0.071073 F\n0.505435 0.171807 0.928927 F\n0.994565 0.171807 0.428927 F\n0.005435 0.828193 0.571073 F\n0.793231 0.707275 0.412897 F\n0.206769 0.292725 0.587103 F\n0.293231 0.292725 0.087103 F\n0.706769 0.707275 0.912897 F\n",
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"density": 7.29298471023133,
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"volume": 435.2204521575003,
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{
"id": "mp-773399",
"created_at": "2022-09-04T14:41:46.591333Z",
"structure_string": "Li6 Fe2 P4 O16\n1.0\n-0.019853 0.000000 4.736059\n10.234776 -0.000003 -0.042498\n-0.000002 5.938342 -0.000001\nLi Fe P O\n6 2 4 16\ndirect\n0.000000 0.999999 0.999998 Li\n0.000000 0.999999 0.500002 Li\n0.478624 0.220071 0.750000 Li\n0.521378 0.779925 0.250001 Li\n0.500002 0.499998 0.000001 Li\n0.500001 0.499999 0.499999 Li\n0.008069 0.719895 0.750001 Fe\n0.991937 0.280120 0.249999 Fe\n0.412361 0.100208 0.250000 P\n0.587643 0.899788 0.750000 P\n0.932748 0.406801 0.750000 P\n0.067245 0.593199 0.250000 P\n0.692951 0.041715 0.750000 O\n0.307053 0.958284 0.250000 O\n0.739260 0.112362 0.250000 O\n0.260744 0.887639 0.750000 O\n0.253234 0.411238 0.750000 O\n0.746760 0.588760 0.249999 O\n0.202745 0.452330 0.250000 O\n0.797258 0.547671 0.749999 O\n0.270180 0.173728 0.046676 O\n0.270180 0.173727 0.453324 O\n0.729818 0.826270 0.546670 O\n0.729819 0.826270 0.953331 O\n0.799923 0.337385 0.538841 O\n0.799922 0.337385 0.961159 O\n0.200073 0.662617 0.038842 O\n0.200073 0.662617 0.461159 O\n",
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{
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{
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"structure_string": "Zn4 Si4 O12\n1.0\n4.721505 5.013459 0.000000\n-4.721505 5.013459 0.000000\n0.000000 2.068381 4.958823\nZn Si O\n4 4 12\ndirect\n0.116005 0.883995 0.750000 Zn\n0.768526 0.231474 0.750000 Zn\n0.231474 0.768526 0.250000 Zn\n0.883995 0.116005 0.250000 Zn\n0.384907 0.217483 0.232630 Si\n0.615093 0.782517 0.767370 Si\n0.217483 0.384907 0.732630 Si\n0.782517 0.615093 0.267370 Si\n0.328200 0.375608 0.970177 O\n0.375608 0.328200 0.470177 O\n0.624392 0.671800 0.529823 O\n0.855391 0.384281 0.374267 O\n0.384281 0.855391 0.874267 O\n0.965715 0.788431 0.141102 O\n0.788431 0.965715 0.641102 O\n0.671800 0.624392 0.029823 O\n0.144609 0.615719 0.625733 O\n0.615719 0.144609 0.125733 O\n0.034285 0.211569 0.858898 O\n0.211569 0.034285 0.358898 O\n",
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{
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{
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"structure_string": "Na1 Ge1 O3\n1.0\n3.764763 0.000000 0.000000\n0.000000 3.764763 0.000000\n0.000000 0.000000 3.764763\nNa Ge O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"density": 4.4696672501445756,
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"volume": 53.35964417444054,
"volume_molar": 6.4267857624398985,
"formula_full": "Na1 Ge1 O3",
"formula_reduced": "NaGeO3",
"formula_anonymous": "ABC3",
"energy": -29.281866980000004,
"energy_per_atom": -5.856373396,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.22086698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.442854,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.027000Z",
"spacegroup": 221
},
{
"id": "mp-1175992",
"created_at": "2022-09-04T14:41:46.615406Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.974657 0.000000 0.000000\n-0.143894 8.078926 0.000000\n-0.870298 -0.152161 11.898198\nLi Mn Co O\n9 2 5 16\ndirect\n0.992619 0.009150 0.249911 Li\n0.499264 0.749217 0.625626 Li\n0.999398 0.490233 0.002779 Li\n0.504114 0.252721 0.375020 Li\n0.004236 0.001304 0.746523 Li\n0.504342 0.745856 0.124082 Li\n0.001981 0.496735 0.500881 Li\n0.493583 0.254242 0.880613 Li\n0.507308 0.254608 0.118961 Li\n0.997729 0.007228 0.002698 Mn\n0.503142 0.749279 0.374691 Mn\n0.998174 0.499721 0.750164 Co\n0.997848 0.001521 0.501132 Co\n0.488946 0.747474 0.876277 Co\n0.007546 0.488119 0.244358 Co\n0.499479 0.250634 0.625659 Co\n0.522569 0.999232 0.109677 O\n0.974132 0.763156 0.498124 O\n0.475713 0.511059 0.867193 O\n0.994767 0.273863 0.252923 O\n0.475277 0.011815 0.620125 O\n0.969004 0.759386 0.991354 O\n0.477017 0.508872 0.370155 O\n0.973399 0.261326 0.742676 O\n0.526872 0.992706 0.378912 O\n0.025351 0.739790 0.756768 O\n0.526579 0.500280 0.135054 O\n0.026424 0.237592 0.507378 O\n0.473284 0.989181 0.888997 O\n0.026571 0.732235 0.253325 O\n0.526888 0.489008 0.630868 O\n0.006447 0.232455 0.997092 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.198716552222073,
"density_atomic": 0.11191241322338957,
"volume": 285.93789623787717,
"volume_molar": 5.381119561758658,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.81965958,
"energy_per_atom": -6.494364361875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.30165958,
"band_gap": 0.3562000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9992894,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.755000Z",
"spacegroup": 1
}
]
}