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{
"id": "mp-1172894",
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{
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{
"id": "mp-867243",
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"structure_string": "Sc2 Zn1 Os1\n1.0\n0.000000 3.271312 3.271312\n3.271312 0.000000 3.271312\n3.271312 3.271312 0.000000\nSc Zn Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Os\n",
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{
"id": "mp-560156",
"created_at": "2022-09-04T14:46:27.259873Z",
"structure_string": "Sr4 Tl4 V4 O16\n1.0\n5.955183 0.000000 0.000000\n0.000000 7.667870 0.000000\n0.000000 0.000000 10.189353\nSr Tl V O\n4 4 4 16\ndirect\n0.978064 0.250777 0.705004 Sr\n0.021936 0.750777 0.794996 Sr\n0.521936 0.749223 0.205004 Sr\n0.478064 0.249223 0.294996 Sr\n0.480386 0.414528 0.922676 Tl\n0.980386 0.085472 0.077324 Tl\n0.519614 0.914528 0.577324 Tl\n0.019614 0.585472 0.422676 Tl\n0.514923 0.468237 0.581845 V\n0.485077 0.968237 0.918155 V\n0.014923 0.031763 0.418155 V\n0.985077 0.531763 0.081845 V\n0.239968 0.491015 0.163549 O\n0.498572 0.050210 0.078796 O\n0.746886 0.549628 0.667194 O\n0.998572 0.449790 0.921204 O\n0.253114 0.049628 0.832806 O\n0.739968 0.008985 0.836451 O\n0.260032 0.508985 0.663549 O\n0.246886 0.950372 0.332806 O\n0.432819 0.746836 0.934608 O\n0.932819 0.753164 0.065392 O\n0.760032 0.991015 0.336451 O\n0.501428 0.550210 0.421204 O\n0.753114 0.450372 0.167194 O\n0.001428 0.949790 0.578796 O\n0.067181 0.253164 0.434608 O\n0.567181 0.246836 0.565392 O\n",
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"formula_full": "Sr4 Tl4 V4 O16",
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"spacegroup": 19
},
{
"id": "mp-540199",
"created_at": "2022-09-04T14:46:27.264106Z",
"structure_string": "Li2 Ni4 P6 O24\n1.0\n8.336638 0.000000 0.000000\n-4.156911 7.309579 0.000000\n-4.147239 -2.463361 7.473361\nLi Ni P O\n2 4 6 24\ndirect\n0.817517 0.072772 0.135516 Li\n0.182483 0.927228 0.864484 Li\n0.713855 0.855674 0.574076 Ni\n0.702561 0.353146 0.054696 Ni\n0.286145 0.144326 0.425924 Ni\n0.297439 0.646854 0.945304 Ni\n0.214732 0.254537 0.751003 P\n0.503423 0.039629 0.248913 P\n0.209972 0.465229 0.246596 P\n0.790028 0.534771 0.753404 P\n0.496577 0.960371 0.751087 P\n0.785268 0.745463 0.248997 P\n0.706647 0.534222 0.205520 O\n0.374180 0.210412 0.893748 O\n0.736254 0.516981 0.899565 O\n0.966070 0.496866 0.793488 O\n0.999199 0.116772 0.741421 O\n0.033930 0.503134 0.206512 O\n0.313796 0.853146 0.084966 O\n0.680244 0.171178 0.209408 O\n0.824107 0.802742 0.434324 O\n0.612992 0.001630 0.424251 O\n0.175893 0.197258 0.565676 O\n0.293353 0.465778 0.794480 O\n0.869194 0.742288 0.746106 O\n0.388146 0.130972 0.262092 O\n0.581915 0.392416 0.570967 O\n0.625820 0.789588 0.106252 O\n0.263746 0.483019 0.100435 O\n0.611854 0.869028 0.737908 O\n0.686204 0.146854 0.915034 O\n0.130806 0.257712 0.253894 O\n0.319756 0.828822 0.790592 O\n0.000801 0.883228 0.258579 O\n0.418085 0.607584 0.429033 O\n0.387008 0.998370 0.575749 O\n",
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],
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"formula_full": "Li2 Ni4 P6 O24",
"formula_reduced": "LiNi2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -248.52307748,
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{
"id": "mp-1188379",
"created_at": "2022-09-04T14:46:27.284605Z",
"structure_string": "Tb4 Mn4 O12\n1.0\n0.000000 0.000000 3.407102\n6.037715 0.000000 0.000000\n0.000000 13.165208 0.000000\nTb Mn O\n4 4 12\ndirect\n0.746395 0.744227 0.250000 Tb\n0.753605 0.244227 0.250000 Tb\n0.253605 0.255773 0.750000 Tb\n0.246395 0.755773 0.750000 Tb\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.245187 0.992849 0.250000 O\n0.254813 0.492849 0.250000 O\n0.754813 0.007151 0.750000 O\n0.745187 0.507151 0.750000 O\n0.770934 0.740114 0.076780 O\n0.729066 0.240114 0.423220 O\n0.229066 0.259886 0.576780 O\n0.270934 0.759886 0.923220 O\n0.229066 0.259886 0.923220 O\n0.270934 0.759886 0.576780 O\n0.770934 0.740114 0.423220 O\n0.729066 0.240114 0.076780 O\n",
"nsites": 20,
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"density": 6.422371567421256,
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"volume": 270.82295315671564,
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"formula_full": "Tb4 Mn4 O12",
"formula_reduced": "TbMnO3",
"formula_anonymous": "ABC3",
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{
"id": "mp-1227386",
"created_at": "2022-09-04T14:46:28.830799Z",
"structure_string": "Cd3 Co2 C12 N12\n1.0\n7.597682 0.000000 0.000000\n0.000000 7.597682 0.000000\n0.000000 0.000000 10.757163\nCd Co C N\n3 2 12 12\ndirect\n0.500000 0.000000 0.256360 Cd\n0.000000 0.500000 0.743640 Cd\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.749400 Co\n0.000000 0.500000 0.250600 Co\n0.500000 0.000000 0.922884 C\n0.000000 0.500000 0.424255 C\n0.174504 0.326847 0.249831 C\n0.673153 0.825496 0.750169 C\n0.825496 0.326847 0.249831 C\n0.326847 0.825496 0.750169 C\n0.500000 0.000000 0.575745 C\n0.000000 0.500000 0.077116 C\n0.825496 0.673153 0.249831 C\n0.326847 0.174504 0.750169 C\n0.174504 0.673153 0.249831 C\n0.673153 0.174504 0.750169 C\n0.500000 0.000000 0.031971 N\n0.000000 0.500000 0.532570 N\n0.286147 0.220840 0.245549 N\n0.779160 0.713853 0.754451 N\n0.713853 0.220840 0.245549 N\n0.220840 0.713853 0.754451 N\n0.500000 0.000000 0.467430 N\n0.000000 0.500000 0.968029 N\n0.713853 0.779160 0.245549 N\n0.220840 0.286147 0.754451 N\n0.286147 0.779160 0.245549 N\n0.779160 0.286147 0.754451 N\n",
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"formula_full": "Cd3 Co2 C12 N12",
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{
"id": "mp-1176630",
"created_at": "2022-09-04T14:46:29.068200Z",
"structure_string": "Li4 Mn4 F12\n1.0\n4.622922 4.970379 0.000000\n-4.622922 4.970379 0.000000\n0.000000 0.968250 5.487060\nLi Mn F\n4 4 12\ndirect\n0.782447 0.605052 0.705774 Li\n0.605052 0.782447 0.205774 Li\n0.394948 0.217553 0.794226 Li\n0.217553 0.394948 0.294226 Li\n0.904277 0.095723 0.750000 Mn\n0.297287 0.702713 0.750000 Mn\n0.702713 0.297287 0.250000 Mn\n0.095723 0.904277 0.250000 Mn\n0.982010 0.802307 0.625931 F\n0.802307 0.982010 0.125931 F\n0.561834 0.713133 0.898189 F\n0.860698 0.366746 0.896126 F\n0.713133 0.561834 0.398189 F\n0.366746 0.860698 0.396126 F\n0.633254 0.139302 0.603874 F\n0.286867 0.438166 0.601811 F\n0.139302 0.633254 0.103874 F\n0.438166 0.286867 0.101811 F\n0.197693 0.017990 0.874069 F\n0.017990 0.197693 0.374069 F\n",
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{
"id": "mp-1396064",
"created_at": "2022-09-04T14:46:29.169176Z",
"structure_string": "Li3 Co4 O8\n1.0\n5.683273 0.000000 0.000000\n-2.707147 5.062339 0.000000\n-0.211385 -3.214112 4.826980\nLi Co O\n3 4 8\ndirect\n0.499531 0.001397 0.002616 Li\n0.500433 0.502813 0.501389 Li\n0.499608 0.008929 0.508987 Li\n0.499920 0.500551 0.000524 Co\n0.998502 0.000625 0.002261 Co\n0.999979 0.500877 0.000941 Co\n0.001839 0.502663 0.500584 Co\n0.450841 0.713837 0.788731 O\n0.997014 0.267286 0.788138 O\n0.970699 0.730713 0.778053 O\n0.495057 0.271781 0.778198 O\n0.504653 0.728031 0.221776 O\n0.029104 0.270900 0.223813 O\n0.002574 0.734339 0.213892 O\n0.548980 0.287816 0.213011 O\n",
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{
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"structure_string": "H8 I4 N4 O8\n1.0\n-3.657514 3.657514 8.400382\n3.657514 -3.657514 8.400382\n3.657514 3.657514 -8.400382\nH I N O\n8 4 4 8\ndirect\n0.881024 0.623410 0.357191 H\n0.266218 0.523833 0.642809 H\n0.373410 0.516218 0.242386 H\n0.868976 0.626590 0.142809 H\n0.273833 0.131024 0.757614 H\n0.483782 0.726167 0.857191 H\n0.376590 0.733782 0.257614 H\n0.476167 0.118976 0.742386 H\n0.375000 0.125000 0.250000 I\n0.875000 0.125000 0.750000 I\n0.875000 0.125000 0.250000 I\n0.875000 0.625000 0.750000 I\n0.875000 0.625000 0.250000 N\n0.375000 0.625000 0.750000 N\n0.375000 0.625000 0.250000 N\n0.375000 0.125000 0.750000 N\n0.314390 0.278212 0.129604 O\n0.148608 0.184787 0.870396 O\n0.028212 0.398608 0.463821 O\n0.435610 0.971788 0.370396 O\n0.934787 0.564390 0.536179 O\n0.601392 0.065213 0.629604 O\n0.721788 0.851392 0.036179 O\n0.815213 0.685610 0.963821 O\n",
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{
"id": "mp-777833",
"created_at": "2022-09-04T14:46:29.187478Z",
"structure_string": "Fe10 O4 F16\n1.0\n4.820162 0.000000 0.022065\n0.000000 4.824027 0.000000\n0.072268 0.000000 16.062620\nFe O F\n10 4 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.995924 0.013108 0.192261 Fe\n0.973758 0.971952 0.399103 Fe\n0.026242 0.028048 0.600897 Fe\n0.004076 0.986892 0.807739 Fe\n0.526242 0.471952 0.100897 Fe\n0.500000 0.500000 0.500000 Fe\n0.504076 0.513108 0.307739 Fe\n0.495924 0.486892 0.692261 Fe\n0.473758 0.528048 0.899103 Fe\n0.174002 0.823555 0.895312 O\n0.325998 0.323555 0.604688 O\n0.674002 0.676445 0.395312 O\n0.825998 0.176445 0.104688 O\n0.217574 0.786761 0.110075 F\n0.194008 0.797366 0.290007 F\n0.194474 0.803467 0.498907 F\n0.204295 0.804087 0.707846 F\n0.305526 0.303467 0.001093 F\n0.305992 0.297366 0.209993 F\n0.282426 0.286761 0.389925 F\n0.295705 0.304087 0.792154 F\n0.694474 0.696533 0.998907 F\n0.704295 0.695913 0.207846 F\n0.717574 0.713239 0.610075 F\n0.694008 0.702634 0.790007 F\n0.805526 0.196533 0.501093 F\n0.795705 0.195913 0.292154 F\n0.782426 0.213239 0.889925 F\n0.805992 0.202634 0.709993 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.118880349428492,
"density_atomic": 0.08032346773578697,
"volume": 373.48985104429113,
"volume_molar": 7.49736151806718,
"formula_full": "Fe10 O4 F16",
"formula_reduced": "Fe5(OF4)2",
"formula_anonymous": "A2B5C8",
"energy": -204.6519516,
"energy_per_atom": -6.82173172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.9519516,
"band_gap": 1.4931,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 43.999977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.790000Z",
"spacegroup": 14
},
{
"id": "mp-1285988",
"created_at": "2022-09-04T14:46:29.200933Z",
"structure_string": "Li2 V6 O8\n1.0\n3.108840 2.935578 4.274863\n-2.968258 3.208132 -4.322508\n-2.949417 3.139271 4.260375\nLi V O\n2 6 8\ndirect\n0.999975 0.500025 0.000010 Li\n0.499980 0.500027 0.000013 Li\n0.499956 0.000001 0.000028 V\n0.999982 0.000028 0.999994 V\n0.499965 0.500016 0.500010 V\n0.499953 0.000003 0.500009 V\n0.999957 0.000004 0.500011 V\n0.999960 0.500019 0.500029 V\n0.019509 0.761941 0.742022 O\n0.499054 0.759382 0.740549 O\n0.500882 0.240664 0.259473 O\n0.980440 0.238115 0.257989 O\n0.000066 0.757989 0.243197 O\n0.514151 0.760436 0.246010 O\n0.485813 0.239633 0.754033 O\n0.999860 0.242059 0.756836 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 4.649231692037371,
"density_atomic": 0.10009989201964986,
"volume": 159.84033226388655,
"volume_molar": 6.01613112511434,
"formula_full": "Li2 V6 O8",
"formula_reduced": "LiV3O4",
"formula_anonymous": "AB3C4",
"energy": -134.49861677,
"energy_per_atom": -8.406163548125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.80261677,
"band_gap": 0.2220999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0054135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.480000Z",
"spacegroup": 2
}
]
}