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{
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{
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{
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{
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"structure_string": "Li6 Ni4 Sn2 O12\n1.0\n0.003776 -3.160509 5.166268\n-3.482895 -5.780820 0.019768\n6.053089 -2.907687 -0.010324\nLi Ni Sn O\n6 4 2 12\ndirect\n0.749596 0.833513 0.333633 Li\n0.249603 0.833488 0.333573 Li\n0.755833 0.498892 0.980584 Li\n0.238575 0.527874 0.984014 Li\n0.743882 0.168110 0.686369 Li\n0.261259 0.138998 0.682744 Li\n0.507628 0.984511 0.991686 Ni\n0.992540 0.681989 0.674875 Ni\n0.007785 0.988793 0.994743 Ni\n0.492299 0.677803 0.671866 Ni\n0.501823 0.332688 0.332834 Sn\n0.998517 0.333767 0.333755 Sn\n0.651874 0.222423 0.006768 O\n0.119815 0.227565 0.008961 O\n0.848216 0.444146 0.659836 O\n0.380223 0.438981 0.657637 O\n0.618885 0.897869 0.669729 O\n0.150015 0.898293 0.667631 O\n0.881247 0.768695 0.996741 O\n0.350045 0.768321 0.998876 O\n0.631933 0.573136 0.324207 O\n0.133322 0.569251 0.328945 O\n0.868185 0.093525 0.342432 O\n0.366900 0.097365 0.337562 O\n",
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{
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"structure_string": "Ca1 V4 O10\n1.0\n3.617749 0.000000 0.000000\n0.000000 5.174779 0.000000\n0.000000 0.000000 11.476216\nCa V O\n1 4 10\ndirect\n0.000000 0.852171 0.500000 Ca\n0.000000 0.592703 0.850934 V\n0.500000 0.393005 0.651337 V\n0.500000 0.393005 0.348663 V\n0.000000 0.592703 0.149066 V\n0.500000 0.563432 0.500000 O\n0.000000 0.477738 0.000000 O\n0.500000 0.487669 0.820702 O\n0.000000 0.529102 0.675977 O\n0.500000 0.487669 0.179298 O\n0.000000 0.529102 0.324023 O\n0.000000 0.902175 0.139898 O\n0.500000 0.074334 0.378988 O\n0.500000 0.074334 0.621012 O\n0.000000 0.902175 0.860102 O\n",
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{
"id": "mp-1175783",
"created_at": "2022-09-04T14:39:12.713479Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.069826 0.000000 0.000000\n-1.809922 7.552493 0.000000\n-1.606918 -1.424759 7.515485\nLi Mn Co O\n9 2 5 16\ndirect\n0.496531 0.748167 0.742510 Li\n0.012568 0.379942 0.134164 Li\n0.500768 0.991874 0.496783 Li\n0.989950 0.869438 0.618580 Li\n0.502418 0.502350 0.008072 Li\n0.999416 0.124589 0.373291 Li\n0.997577 0.624985 0.875772 Li\n0.500427 0.256833 0.253895 Li\n0.500890 0.623887 0.375788 Li\n0.999705 0.000005 0.000511 Mn\n0.001694 0.500843 0.496519 Mn\n0.002952 0.250206 0.748097 Co\n0.494294 0.864576 0.129944 Co\n0.502293 0.126576 0.875843 Co\n0.992042 0.749411 0.258571 Co\n0.499947 0.383036 0.617760 Co\n0.766118 0.765982 0.004585 O\n0.236510 0.382026 0.390312 O\n0.765233 0.004699 0.768010 O\n0.249821 0.897008 0.883140 O\n0.775069 0.502034 0.265318 O\n0.254836 0.141668 0.635962 O\n0.254270 0.645281 0.126234 O\n0.759955 0.262958 0.506433 O\n0.226514 0.735249 0.495888 O\n0.743245 0.356145 0.867284 O\n0.237133 0.997850 0.228691 O\n0.759059 0.870795 0.361922 O\n0.234805 0.494867 0.733420 O\n0.751934 0.105816 0.111234 O\n0.755582 0.604099 0.621022 O\n0.236442 0.236802 0.994446 O\n",
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{
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{
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"structure_string": "Mn1 Pt1 F6\n1.0\n4.973630 -2.681816 0.000000\n4.973630 2.681816 0.000000\n3.527576 0.000000 4.414219\nMn Pt F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Pt\n0.623386 0.857950 0.260967 F\n0.260967 0.623386 0.857950 F\n0.142050 0.739033 0.376614 F\n0.739033 0.376614 0.142050 F\n0.376614 0.142050 0.739033 F\n0.857950 0.260967 0.623386 F\n",
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{
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{
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"structure_string": "Mg8 P8 O56\n1.0\n10.031670 0.000000 0.000000\n0.000000 10.552129 0.000000\n0.000000 0.000000 10.731127\nMg P O\n8 8 56\ndirect\n0.818192 0.221720 0.399580 Mg\n0.318192 0.278280 0.600420 Mg\n0.181808 0.721720 0.100420 Mg\n0.681808 0.778280 0.899580 Mg\n0.181808 0.778280 0.600420 Mg\n0.681808 0.721720 0.399580 Mg\n0.818192 0.278280 0.899580 Mg\n0.318192 0.221720 0.100420 Mg\n0.490759 0.130820 0.362308 P\n0.990759 0.369180 0.637692 P\n0.509241 0.630820 0.137692 P\n0.009241 0.869180 0.862308 P\n0.509241 0.869180 0.637692 P\n0.009241 0.630820 0.362308 P\n0.490759 0.369180 0.862308 P\n0.990759 0.130820 0.137692 P\n0.434951 0.182545 0.238898 O\n0.934951 0.317455 0.761102 O\n0.565049 0.682545 0.261102 O\n0.065049 0.817455 0.738898 O\n0.565049 0.817455 0.761102 O\n0.065049 0.682545 0.238898 O\n0.434951 0.317455 0.738898 O\n0.934951 0.182545 0.261102 O\n0.411887 0.182567 0.473344 O\n0.911887 0.317433 0.526656 O\n0.588113 0.682567 0.026656 O\n0.088113 0.817433 0.973344 O\n0.588113 0.817433 0.526656 O\n0.088113 0.682567 0.473344 O\n0.411887 0.317433 0.973344 O\n0.911887 0.182567 0.026656 O\n0.639502 0.159093 0.377215 O\n0.139502 0.340907 0.622785 O\n0.360498 0.659093 0.122785 O\n0.860498 0.840907 0.877215 O\n0.360498 0.840907 0.622785 O\n0.860498 0.659093 0.377215 O\n0.639502 0.340907 0.877215 O\n0.139502 0.159093 0.122785 O\n0.467188 0.985987 0.342006 O\n0.967188 0.514013 0.657994 O\n0.532812 0.485987 0.157994 O\n0.032812 0.014013 0.842006 O\n0.532812 0.014013 0.657994 O\n0.032812 0.485987 0.342006 O\n0.467188 0.514013 0.842006 O\n0.967188 0.985987 0.157994 O\n0.681713 0.445768 0.501727 O\n0.181713 0.054232 0.498273 O\n0.318287 0.945768 0.998273 O\n0.818287 0.554232 0.001727 O\n0.318287 0.554232 0.498273 O\n0.818287 0.945768 0.501727 O\n0.681713 0.054232 0.001727 O\n0.181713 0.445768 0.998273 O\n0.706646 0.425123 0.384830 O\n0.206646 0.074877 0.615170 O\n0.293354 0.925123 0.115170 O\n0.793354 0.574877 0.884830 O\n0.293354 0.574877 0.615170 O\n0.793354 0.925123 0.384830 O\n0.706646 0.074877 0.884830 O\n0.206646 0.425123 0.115170 O\n0.848071 0.061543 0.532271 O\n0.348071 0.438457 0.467729 O\n0.151929 0.561543 0.967729 O\n0.651929 0.938457 0.032271 O\n0.151929 0.938457 0.467729 O\n0.651929 0.561543 0.532271 O\n0.848071 0.438457 0.032271 O\n0.348071 0.061543 0.967729 O\n",
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"total_magnetization": 8.0340204,
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"updated_at": "2021-11-28T01:34:30.171000Z",
"spacegroup": 61
},
{
"id": "mp-559532",
"created_at": "2022-09-04T14:39:20.686223Z",
"structure_string": "Na4 Fe12 Si12 O40\n1.0\n-9.052032 0.000000 0.000000\n4.008014 8.965825 0.000000\n-1.177348 -4.293910 -9.467031\nNa Fe Si O\n4 12 12 40\ndirect\n0.388242 0.634102 0.422337 Na\n0.369449 0.613034 0.951757 Na\n0.611758 0.365898 0.577663 Na\n0.630551 0.386966 0.048243 Na\n0.848199 0.180732 0.948512 Fe\n0.181002 0.852269 0.532508 Fe\n0.151801 0.819268 0.051488 Fe\n0.735974 0.262762 0.256570 Fe\n0.818998 0.147731 0.467492 Fe\n0.058357 0.934485 0.841104 Fe\n0.066475 0.941545 0.346340 Fe\n0.933525 0.058455 0.653660 Fe\n0.500000 0.000000 0.000000 Fe\n0.264026 0.737238 0.743430 Fe\n0.000000 0.500000 0.500000 Fe\n0.941643 0.065515 0.158896 Fe\n0.551205 0.053512 0.703309 Si\n0.776951 0.662995 0.938236 Si\n0.448795 0.946488 0.296691 Si\n0.657774 0.767189 0.751042 Si\n0.328806 0.234005 0.758072 Si\n0.953634 0.443730 0.794923 Si\n0.342226 0.232811 0.248958 Si\n0.760091 0.662608 0.452261 Si\n0.239909 0.337392 0.547739 Si\n0.223049 0.337005 0.061764 Si\n0.046366 0.556270 0.205077 Si\n0.671194 0.765995 0.241928 Si\n0.723243 0.068375 0.081748 O\n0.627024 0.679005 0.576393 O\n0.372976 0.320995 0.423607 O\n0.176051 0.067594 0.208078 O\n0.063069 0.167316 0.014059 O\n0.333449 0.361256 0.690127 O\n0.870321 0.398812 0.147296 O\n0.074391 0.170265 0.507509 O\n0.604064 0.124832 0.364169 O\n0.835414 0.931510 0.285722 O\n0.112288 0.604122 0.365705 O\n0.070573 0.724702 0.657965 O\n0.957962 0.287681 0.812398 O\n0.823949 0.932406 0.791922 O\n0.396228 0.882687 0.128280 O\n0.929427 0.275298 0.342035 O\n0.276757 0.931625 0.918252 O\n0.320643 0.367019 0.201247 O\n0.508723 0.803090 0.294737 O\n0.814895 0.501370 0.899893 O\n0.887712 0.395878 0.634295 O\n0.936931 0.832684 0.985941 O\n0.297738 0.951067 0.396745 O\n0.042038 0.712319 0.187602 O\n0.649869 0.661054 0.066877 O\n0.603772 0.117313 0.871720 O\n0.350131 0.338946 0.933123 O\n0.492203 0.783340 0.825300 O\n0.781625 0.495530 0.429017 O\n0.925609 0.829735 0.492491 O\n0.666551 0.638744 0.309873 O\n0.395936 0.875168 0.635831 O\n0.507797 0.216660 0.174700 O\n0.164586 0.068490 0.714278 O\n0.702262 0.048933 0.603255 O\n0.185105 0.498630 0.100107 O\n0.491277 0.196910 0.705263 O\n0.218375 0.504470 0.570983 O\n0.129679 0.601188 0.852704 O\n0.679357 0.632981 0.798753 O\n",
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"nelements": 4,
"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-Na-O-Si",
"density": 3.758579874117397,
"density_atomic": 0.0885031595251599,
"volume": 768.334151739168,
"volume_molar": 6.804435900718336,
"formula_full": "Na4 Fe12 Si12 O40",
"formula_reduced": "NaFe3Si3O10",
"formula_anonymous": "AB3C3D10",
"energy": -543.28996953,
"energy_per_atom": -7.9895583754411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.73796953,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.0012721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.280000Z",
"spacegroup": 2
},
{
"id": "mp-1097280",
"created_at": "2022-09-04T14:39:21.025001Z",
"structure_string": "Ti2 Mn1 Ga1\n1.0\n-5.028419 7.207045 9.505016\n5.028419 -7.207045 9.505016\n5.028419 7.207045 -9.505016\nTi Mn Ga\n2 1 1\ndirect\n0.000000 0.221130 0.221130 Ti\n0.000000 0.778870 0.778870 Ti\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Mn",
"Ga"
],
"chemical_system": "Ga-Mn-Ti",
"density": 0.2656130371093724,
"density_atomic": 0.002903076333166234,
"volume": 1377.848716653416,
"volume_molar": 207.43997294180565,
"formula_full": "Ti2 Mn1 Ga1",
"formula_reduced": "Ti2MnGa",
"formula_anonymous": "ABC2",
"energy": -16.62204137,
"energy_per_atom": -4.1555103425,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.62204137,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.1738342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.276000Z",
"spacegroup": 71
}
]
}