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{
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{
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{
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{
"id": "mp-1216366",
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"structure_string": "V1 Fe3 P4 O16\n1.0\n5.876766 0.000000 0.000000\n0.000000 4.880806 0.000000\n0.000000 0.002076 9.980868\nV Fe P O\n1 3 4 16\ndirect\n0.500000 0.532974 0.229220 V\n0.500000 0.953108 0.725926 Fe\n0.000000 0.452987 0.774227 Fe\n0.000000 0.043879 0.272837 Fe\n0.500000 0.097589 0.406972 P\n0.500000 0.400888 0.904226 P\n0.000000 0.901990 0.594370 P\n0.000000 0.600989 0.094736 P\n0.500000 0.791997 0.379918 O\n0.500000 0.708964 0.877806 O\n0.000000 0.209916 0.621430 O\n0.000000 0.292762 0.122055 O\n0.295756 0.248219 0.333168 O\n0.704275 0.252558 0.831105 O\n0.795635 0.753336 0.667552 O\n0.204288 0.750377 0.167084 O\n0.204365 0.753336 0.667552 O\n0.795712 0.750377 0.167084 O\n0.704244 0.248219 0.333168 O\n0.295725 0.252558 0.831105 O\n0.500000 0.345589 0.054015 O\n0.500000 0.157098 0.556920 O\n0.000000 0.653490 0.943503 O\n0.000000 0.846801 0.444020 O\n",
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{
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"structure_string": "Ce1 Mg14 B1 O16\n1.0\n8.753955 0.000000 0.000000\n0.000000 8.786136 0.000000\n-0.000000 0.000000 4.366105\nCe Mg B O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.273136 0.500000 Mg\n0.000000 0.726864 0.500000 Mg\n0.500000 0.255255 0.500000 Mg\n0.500000 0.744745 0.500000 Mg\n0.266871 0.000000 0.500000 Mg\n0.248624 0.500000 0.500000 Mg\n0.733129 0.000000 0.500000 Mg\n0.751376 0.500000 0.500000 Mg\n0.256240 0.264282 -0.000000 Mg\n0.256240 0.735718 -0.000000 Mg\n0.743760 0.264282 0.000000 Mg\n0.743760 0.735718 0.000000 Mg\n0.000000 0.500000 0.000000 B\n0.266971 0.000000 -0.000000 O\n0.270251 0.500000 0.000000 O\n0.733029 0.000000 -0.000000 O\n0.729749 0.500000 -0.000000 O\n0.248366 0.249614 0.500000 O\n0.248366 0.750386 0.500000 O\n0.751634 0.249614 0.500000 O\n0.751634 0.750386 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.254839 0.000000 O\n0.000000 0.745161 0.000000 O\n0.500000 0.249050 0.000000 O\n0.500000 0.750950 -0.000000 O\n",
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{
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{
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"structure_string": "Li3 Fe1 Co4 O8\n1.0\n2.981101 5.061875 0.000000\n-2.981101 5.061875 0.000000\n0.000000 3.424005 4.885333\nLi Fe Co O\n3 1 4 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.262054 0.262054 0.226752 O\n0.746924 0.271052 0.229979 O\n0.271052 0.746924 0.229979 O\n0.751623 0.751623 0.233523 O\n0.248377 0.248377 0.766477 O\n0.728948 0.253076 0.770021 O\n0.253076 0.728948 0.770021 O\n0.737946 0.737946 0.773248 O\n",
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{
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{
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"structure_string": "Li1 Mn4 Co2 O12\n1.0\n5.058539 0.013761 0.023444\n2.528321 4.406750 -0.002139\n0.045564 -0.031279 10.134910\nLi Mn Co O\n1 4 2 12\ndirect\n0.820791 0.690521 0.254121 Li\n0.326655 0.337737 0.998814 Mn\n0.331717 0.834710 0.500919 Mn\n0.666733 0.165612 0.500961 Mn\n0.667028 0.665530 0.991195 Mn\n0.999295 0.000859 0.995250 Co\n0.998829 0.500943 0.514689 Co\n0.999968 0.152684 0.599050 O\n0.986626 0.365553 0.099739 O\n0.004424 0.648300 0.897374 O\n0.327443 0.005187 0.903338 O\n0.998913 0.832002 0.403492 O\n0.342054 0.157987 0.404211 O\n0.343539 0.497906 0.597778 O\n0.332593 0.666275 0.092369 O\n0.666283 0.992604 0.094357 O\n0.662658 0.332994 0.902381 O\n0.671497 0.501566 0.404519 O\n0.652954 0.844780 0.598915 O\n",
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"updated_at": "2021-11-28T01:35:33.113000Z",
"spacegroup": 1
},
{
"id": "mp-1197961",
"created_at": "2022-09-04T14:45:00.640524Z",
"structure_string": "Rb6 Ga4 Se8 O28\n1.0\n3.633698 -9.076339 0.000000\n3.633698 9.076339 0.000000\n0.000000 0.000000 13.589065\nRb Ga Se O\n6 4 8 28\ndirect\n0.316452 0.683548 0.534913 Rb\n0.683548 0.316452 0.465087 Rb\n0.183548 0.816452 0.034913 Rb\n0.816452 0.183548 0.965087 Rb\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.420867 0.079133 0.750000 Ga\n0.079133 0.420867 0.250000 Ga\n0.579133 0.920867 0.250000 Ga\n0.920867 0.579133 0.750000 Ga\n0.805340 0.194660 0.670213 Se\n0.194660 0.805340 0.329787 Se\n0.694660 0.305340 0.170213 Se\n0.305340 0.694660 0.829787 Se\n0.537587 0.462413 0.677921 Se\n0.462413 0.537587 0.322079 Se\n0.962413 0.037587 0.177921 Se\n0.037587 0.962413 0.822079 Se\n0.559788 0.063704 0.646674 O\n0.063704 0.559788 0.353326 O\n0.563704 0.059788 0.146674 O\n0.059788 0.563704 0.853326 O\n0.440212 0.936296 0.353326 O\n0.936296 0.440212 0.646674 O\n0.436296 0.940212 0.853326 O\n0.940212 0.436296 0.146674 O\n0.174842 0.825158 0.702404 O\n0.825158 0.174842 0.297596 O\n0.325158 0.674842 0.202404 O\n0.674842 0.325158 0.797596 O\n0.400664 0.219179 0.646621 O\n0.219179 0.400664 0.353379 O\n0.719179 0.900664 0.146621 O\n0.900664 0.719179 0.853379 O\n0.599336 0.780821 0.353379 O\n0.780821 0.599336 0.646621 O\n0.280821 0.099336 0.853379 O\n0.099336 0.280821 0.146621 O\n0.468026 0.531974 0.596610 O\n0.531974 0.468026 0.403390 O\n0.031974 0.968026 0.096610 O\n0.968026 0.031974 0.903390 O\n0.858562 0.141438 0.569866 O\n0.141438 0.858562 0.430134 O\n0.641438 0.358562 0.069866 O\n0.358562 0.641438 0.930134 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
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"Se",
"O"
],
"chemical_system": "Ga-O-Rb-Se",
"density": 3.466792066325017,
"density_atomic": 0.051319063417375424,
"volume": 896.353069148676,
"volume_molar": 11.73470511537248,
"formula_full": "Rb6 Ga4 Se8 O28",
"formula_reduced": "Rb3Ga2(Se2O7)2",
"formula_anonymous": "A2B3C4D14",
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"updated_at": "2021-11-28T01:36:49.590000Z",
"spacegroup": 64
},
{
"id": "mp-753951",
"created_at": "2022-09-04T14:45:00.647790Z",
"structure_string": "Li4 Fe2 Si4 O12\n1.0\n2.946293 4.821744 0.138262\n-2.946147 4.821635 -0.137573\n-0.163146 0.000668 9.406733\nLi Fe Si O\n4 2 4 12\ndirect\n0.604061 0.735898 0.881649 Li\n0.264008 0.395930 0.381666 Li\n0.735956 0.603995 0.618350 Li\n0.395889 0.264063 0.118354 Li\n0.260480 0.260052 0.749994 Fe\n0.739661 0.740113 0.249872 Fe\n0.139654 0.805404 0.632234 Si\n0.194597 0.860300 0.132247 Si\n0.805434 0.139659 0.867764 Si\n0.860306 0.194671 0.367790 Si\n0.376143 0.858796 0.698805 O\n0.141196 0.623845 0.198765 O\n0.225476 0.497452 0.586302 O\n0.502572 0.774486 0.086297 O\n0.887817 0.887811 0.750021 O\n0.999995 0.000011 0.500010 O\n0.112158 0.112110 0.249996 O\n0.999973 0.999974 0.000025 O\n0.497476 0.225456 0.913734 O\n0.774463 0.502644 0.413653 O\n0.858880 0.376081 0.801211 O\n0.623806 0.141249 0.301262 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.7551151784681176,
"density_atomic": 0.0822502080382803,
"volume": 267.47652710812497,
"volume_molar": 7.321733164732201,
"formula_full": "Li4 Fe2 Si4 O12",
"formula_reduced": "Li2Fe(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -165.13624265,
"energy_per_atom": -7.506192847727274,
"energy_above_hull": null,
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"energy_uncorrected": -152.38024265,
"band_gap": 3.2217,
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"updated_at": "2021-11-28T01:36:47.133000Z",
"spacegroup": 15
}
]
}