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{
"id": "mp-1223365",
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{
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"structure_string": "Cu4 Te4 O16\n1.0\n4.782546 -0.032451 0.000000\n-0.037934 5.600994 0.000000\n0.000000 0.000000 10.465388\nCu Te O\n4 4 16\ndirect\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.467929 0.206158 0.751210 Te\n0.032071 0.293842 0.251210 Te\n0.967929 0.706158 0.748790 Te\n0.532071 0.793842 0.248790 Te\n0.295222 0.229166 0.918146 O\n0.704778 0.770834 0.081854 O\n0.660325 0.241107 0.592855 O\n0.795222 0.729166 0.581854 O\n0.789376 0.032218 0.330886 O\n0.774620 0.532627 0.319708 O\n0.289376 0.532218 0.169114 O\n0.725380 0.967373 0.819708 O\n0.710624 0.467782 0.830886 O\n0.160325 0.741107 0.907145 O\n0.210624 0.967782 0.669114 O\n0.339675 0.758893 0.407145 O\n0.225380 0.467373 0.680292 O\n0.204778 0.270834 0.418146 O\n0.839675 0.258893 0.092855 O\n0.274620 0.032627 0.180292 O\n",
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{
"id": "mp-1866196",
"created_at": "2022-09-04T14:39:10.933664Z",
"structure_string": "Ca2 Cr4 O10\n1.0\n3.966942 0.000000 0.000000\n-1.983470 5.498425 0.000000\n0.000000 0.000000 10.816388\nCa Cr O\n2 4 10\ndirect\n0.905448 0.810894 0.750000 Ca\n0.094553 0.189107 0.250000 Ca\n0.210360 0.420719 0.594242 Cr\n0.789641 0.579282 0.405757 Cr\n0.789641 0.579282 0.094243 Cr\n0.210360 0.420719 0.905758 Cr\n0.702571 0.405140 0.250000 O\n0.297430 0.594861 0.750000 O\n0.251719 0.503436 0.075156 O\n0.748283 0.496565 0.924844 O\n0.748283 0.496565 0.575156 O\n0.251719 0.503436 0.424843 O\n0.059285 0.118567 0.614249 O\n0.940715 0.881432 0.385751 O\n0.059285 0.118567 0.885751 O\n0.940715 0.881432 0.114250 O\n",
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"formula_full": "Ca2 Cr4 O10",
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{
"id": "mp-1239060",
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"structure_string": "Li1 Mn1 O1\n1.0\n8.704628 0.000000 0.000000\n0.000000 8.704628 0.000000\n0.000000 0.000000 6.633036\nLi Mn O\n1 1 1\ndirect\n0.000000 0.000000 0.033572 Li\n0.000000 0.000000 0.563251 Mn\n0.000000 0.000000 0.291178 O\n",
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"formula_full": "Li1 Mn1 O1",
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{
"id": "mp-1246554",
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"structure_string": "Fe6 Sb2 N2\n1.0\n0.000000 -5.453965 0.000000\n-2.767998 -2.726983 -3.836708\n2.767998 -2.726983 -3.836708\nFe Sb N\n6 2 2\ndirect\n0.274033 0.225967 0.725967 Fe\n0.225967 0.774033 0.274033 Fe\n0.725967 0.774033 0.274033 Fe\n0.774033 0.225967 0.725967 Fe\n0.250000 0.296279 0.203721 Fe\n0.750000 0.703721 0.796279 Fe\n0.750000 0.251798 0.248202 Sb\n0.250000 0.748202 0.751798 Sb\n0.500000 0.000000 0.000000 N\n0.000000 0.500000 0.500000 N\n",
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"formula_full": "Fe6 Sb2 N2",
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"energy": -76.14361763,
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{
"id": "mp-795937",
"created_at": "2022-09-04T14:39:07.170081Z",
"structure_string": "Li8 Mo2 O10\n1.0\n5.134602 0.000000 0.000000\n-1.022516 5.078603 0.000000\n-1.600848 -2.843423 7.099979\nLi Mo O\n8 2 10\ndirect\n0.826676 0.210190 0.297971 Li\n0.173324 0.789810 0.702029 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.412701 0.597713 0.902376 Li\n0.587299 0.402287 0.097624 Li\n0.086248 0.393927 0.609993 Li\n0.913752 0.606073 0.390007 Li\n0.327433 0.213671 0.782715 Mo\n0.672567 0.786329 0.217285 Mo\n0.884455 0.918916 0.844953 O\n0.115545 0.081084 0.155047 O\n0.379075 0.896889 0.335770 O\n0.620925 0.103111 0.664230 O\n0.048206 0.739708 0.042041 O\n0.951794 0.260292 0.957959 O\n0.720337 0.486913 0.751096 O\n0.279663 0.513087 0.248904 O\n0.478140 0.333427 0.427248 O\n0.521860 0.666573 0.572752 O\n",
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{
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"structure_string": "Mn1 Te1 Pd1\n1.0\n0.000000 3.170838 3.170838\n3.170838 0.000000 3.170838\n3.170838 3.170838 0.000000\nMn Te Pd\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Te\n0.250000 0.250000 0.250000 Pd\n",
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{
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{
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{
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{
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"structure_string": "Fe2 Se2 Cl14\n1.0\n6.611850 0.000000 0.000000\n0.912014 8.481526 0.000000\n2.507310 0.536727 10.038708\nFe Se Cl\n2 2 14\ndirect\n0.493798 0.125978 0.126293 Fe\n0.752232 0.566067 0.549261 Fe\n0.959603 0.505009 0.083715 Se\n0.183704 0.948171 0.542256 Se\n0.939364 0.046679 0.442392 Cl\n0.991691 0.934482 0.746175 Cl\n0.319690 0.165991 0.560782 Cl\n0.702857 0.365820 0.692181 Cl\n0.822871 0.190622 0.077798 Cl\n0.277583 0.332267 0.205376 Cl\n0.470941 0.928334 0.282710 Cl\n0.424637 0.039573 0.952387 Cl\n0.078162 0.722890 0.121999 Cl\n0.171323 0.466131 0.889331 Cl\n0.688522 0.614373 0.013360 Cl\n0.080385 0.629230 0.514699 Cl\n0.533029 0.768094 0.635741 Cl\n0.693209 0.500088 0.358841 Cl\n",
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"is_magnetic": true,
"total_magnetization": 10.0006673,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.493000Z",
"spacegroup": 1
},
{
"id": "mp-883022",
"created_at": "2022-09-04T14:39:19.090919Z",
"structure_string": "Li4 Cu6 F18\n1.0\n8.085864 0.000000 0.000000\n-2.148673 7.312760 0.000000\n-0.491767 -1.313864 5.738415\nLi Cu F\n4 6 18\ndirect\n0.553116 0.873336 0.156725 Li\n0.237798 0.126099 0.077125 Li\n0.762202 0.873901 0.922875 Li\n0.446884 0.126664 0.843275 Li\n0.819431 0.435975 0.038247 Cu\n0.988562 0.748939 0.497193 Cu\n0.476176 0.742468 0.488331 Cu\n0.523824 0.257532 0.511669 Cu\n0.011438 0.251061 0.502807 Cu\n0.180569 0.564025 0.961753 Cu\n0.674572 0.648416 0.063552 F\n0.676888 0.130539 0.039703 F\n0.017630 0.280777 0.010017 F\n0.944177 0.974407 0.331894 F\n0.947252 0.468846 0.333894 F\n0.386929 0.654163 0.252935 F\n0.436289 0.140707 0.278852 F\n0.700807 0.664779 0.490153 F\n0.741641 0.174119 0.510546 F\n0.258359 0.825881 0.489454 F\n0.299193 0.335221 0.509847 F\n0.563711 0.859293 0.721148 F\n0.613071 0.345837 0.747065 F\n0.052748 0.531154 0.666106 F\n0.055823 0.025593 0.668106 F\n0.982370 0.719223 0.989983 F\n0.323112 0.869461 0.960297 F\n0.325428 0.351584 0.936448 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.6753257610742223,
"density_atomic": 0.08251983015698716,
"volume": 339.31238039065653,
"volume_molar": 7.297810415439991,
"formula_full": "Li4 Cu6 F18",
"formula_reduced": "Li2Cu3F9",
"formula_anonymous": "A2B3C9",
"energy": -107.96205968,
"energy_per_atom": -3.8557878457142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.64605968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0017783,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.656000Z",
"spacegroup": 2
}
]
}