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{
"id": "mp-1520110",
"created_at": "2022-09-04T14:47:18.174313Z",
"structure_string": "K1 Sr1 Pr1 Fe1 O6\n1.0\n0.000000 -4.188674 -4.188674\n4.188674 0.000000 -4.188674\n4.188674 -4.188674 0.000000\nK Sr Pr Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Fe\n0.776514 0.223486 0.223486 O\n0.223486 0.776514 0.776514 O\n0.776514 0.223486 0.776514 O\n0.223486 0.776514 0.223486 O\n0.776514 0.776514 0.223486 O\n0.223486 0.223486 0.776514 O\n",
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{
"id": "mp-1217419",
"created_at": "2022-09-04T14:47:22.901224Z",
"structure_string": "Tc3 Mo1\n1.0\n1.385973 -2.400576 0.000000\n1.385973 2.400576 0.000000\n0.000000 0.000000 8.988020\nTc Mo\n3 1\ndirect\n0.333333 0.666667 0.000000 Tc\n0.666667 0.333333 0.757277 Tc\n0.666667 0.333333 0.242723 Tc\n0.333333 0.666667 0.500000 Mo\n",
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{
"id": "mp-976799",
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"structure_string": "Ni3 Bi1\n1.0\n3.822007 0.000000 0.000000\n0.000000 3.822007 0.000000\n0.000000 0.000000 3.822007\nNi Bi\n3 1\ndirect\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Bi\n",
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"formula_full": "Ni3 Bi1",
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{
"id": "mp-774685",
"created_at": "2022-09-04T14:47:17.758266Z",
"structure_string": "Li6 Mn10 Fe2 O24\n1.0\n4.313916 4.147783 0.000000\n-4.313916 4.147783 0.000000\n0.000000 3.930372 12.401723\nLi Mn Fe O\n6 10 2 24\ndirect\n0.953127 0.717320 0.082732 Li\n0.384724 0.615276 0.250000 Li\n0.282680 0.046873 0.417268 Li\n0.717320 0.953127 0.582732 Li\n0.615276 0.384724 0.750000 Li\n0.046873 0.282680 0.917268 Li\n0.500000 0.000000 0.000000 Mn\n0.166040 0.165036 0.167066 Mn\n0.663177 0.167234 0.168192 Mn\n0.834964 0.833960 0.332934 Mn\n0.832766 0.336823 0.331808 Mn\n0.000000 0.500000 0.500000 Mn\n0.167234 0.663177 0.668192 Mn\n0.165036 0.166040 0.667066 Mn\n0.833960 0.834964 0.832934 Mn\n0.336823 0.832766 0.831808 Mn\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.275049 0.228288 0.009356 O\n0.721391 0.240557 0.009045 O\n0.427498 0.381729 0.161620 O\n0.442965 0.934905 0.155571 O\n0.891003 0.396981 0.176835 O\n0.900334 0.949460 0.174357 O\n0.050540 0.099666 0.325643 O\n0.603019 0.108997 0.323165 O\n0.618271 0.572502 0.338380 O\n0.065095 0.557035 0.344429 O\n0.771712 0.724951 0.490644 O\n0.759443 0.278609 0.490955 O\n0.228288 0.275049 0.509356 O\n0.240557 0.721391 0.509045 O\n0.934905 0.442965 0.655571 O\n0.381729 0.427498 0.661620 O\n0.949460 0.900334 0.674357 O\n0.396981 0.891003 0.676835 O\n0.099666 0.050540 0.825643 O\n0.108997 0.603019 0.823165 O\n0.572502 0.618271 0.838380 O\n0.557035 0.065095 0.844429 O\n0.724951 0.771712 0.990644 O\n0.278609 0.759443 0.990955 O\n",
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"elements": [
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],
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"density": 4.065929552375744,
"density_atomic": 0.09463451402440196,
"volume": 443.81270864000106,
"volume_molar": 6.363577625016558,
"formula_full": "Li6 Mn10 Fe2 O24",
"formula_reduced": "Li3Mn5FeO12",
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"spacegroup": 15
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{
"id": "mp-867926",
"created_at": "2022-09-04T14:47:17.743233Z",
"structure_string": "Li1 In1 Pd2\n1.0\n0.000000 3.181057 3.181057\n3.181057 0.000000 3.181057\n3.181057 3.181057 0.000000\nLi In Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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"density": 8.63036944369173,
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"volume": 64.37901816027279,
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"formula_full": "Li1 In1 Pd2",
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"updated_at": "2021-11-28T01:38:06.597000Z",
"spacegroup": 225
},
{
"id": "mp-1213665",
"created_at": "2022-09-04T14:47:17.729689Z",
"structure_string": "Eu16 Sb24\n1.0\n6.423661 0.000000 0.000000\n0.000000 13.146611 0.000000\n0.000000 13.118540 14.922412\nEu Sb\n16 24\ndirect\n0.950674 0.000000 0.750000 Eu\n0.049326 0.000000 0.250000 Eu\n0.550442 0.753268 0.751048 Eu\n0.449558 0.246732 0.248952 Eu\n0.550442 0.246732 0.748952 Eu\n0.449558 0.753268 0.251048 Eu\n0.930483 0.500000 0.750000 Eu\n0.069517 0.500000 0.250000 Eu\n0.751045 0.874073 0.002808 Eu\n0.248955 0.125927 0.997192 Eu\n0.751045 0.125927 0.497192 Eu\n0.248955 0.874073 0.502808 Eu\n0.745310 0.625072 0.501210 Eu\n0.254690 0.374928 0.498790 Eu\n0.745310 0.374928 0.998790 Eu\n0.254690 0.625072 0.001210 Eu\n0.938235 0.866017 0.160626 Sb\n0.061765 0.133983 0.839374 Sb\n0.938235 0.133983 0.339374 Sb\n0.061765 0.866017 0.660626 Sb\n0.748061 0.699356 0.929042 Sb\n0.251939 0.300644 0.070958 Sb\n0.748061 0.300644 0.570958 Sb\n0.251939 0.699356 0.429042 Sb\n0.754852 0.809479 0.569728 Sb\n0.245148 0.190521 0.430272 Sb\n0.754852 0.190521 0.930272 Sb\n0.245148 0.809479 0.069728 Sb\n0.431474 0.932957 0.847222 Sb\n0.568526 0.067043 0.152778 Sb\n0.431474 0.067043 0.652778 Sb\n0.568526 0.932957 0.347222 Sb\n0.914494 0.391039 0.149307 Sb\n0.085506 0.608961 0.850693 Sb\n0.914494 0.608961 0.350693 Sb\n0.085506 0.391039 0.649307 Sb\n0.415635 0.559352 0.656046 Sb\n0.584365 0.440648 0.343954 Sb\n0.415635 0.440648 0.843954 Sb\n0.584365 0.559352 0.156046 Sb\n",
"nsites": 40,
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"density": 7.054475928056563,
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"volume": 1260.1883275401747,
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"formula_full": "Eu16 Sb24",
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{
"id": "mp-1235142",
"created_at": "2022-09-04T14:47:23.840807Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.089313 4.379273 -0.000500\n-4.088616 -4.378625 0.000104\n-2.044273 2.188985 8.445207\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.396361 0.999033 0.195219 Sr\n0.908211 0.500880 0.195145 Sr\n0.052228 0.545583 0.803473 Sr\n0.644088 0.955081 0.803652 Sr\n0.355962 0.249750 0.786603 Li\n0.488056 0.495390 0.022919 Mn\n0.988486 0.004525 0.023309 Mn\n0.507539 0.249976 0.485141 Cu\n0.504893 0.749917 0.490192 Cu\n0.004495 0.250027 0.490721 Cu\n0.184987 0.006581 0.644582 S\n0.669282 0.493385 0.645078 S\n0.333981 0.490997 0.349191 S\n0.816606 0.008821 0.349186 S\n0.249525 0.249551 0.000566 O\n0.750315 0.750434 0.999381 O\n0.751298 0.250371 0.997006 O\n0.247852 0.749698 0.004349 O\n",
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{
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"structure_string": "Dy1 Ga3\n1.0\n4.271000 0.000000 0.000000\n0.000000 4.271000 0.000000\n0.000000 0.000000 4.271000\nDy Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n",
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{
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"structure_string": "Fe4 S4 O24\n1.0\n9.418894 0.000000 0.000000\n0.000000 7.080429 0.000000\n0.000000 5.684939 9.175951\nFe S O\n4 4 24\ndirect\n0.698462 0.869388 0.315687 Fe\n0.801538 0.869388 0.815687 Fe\n0.301538 0.130612 0.684313 Fe\n0.198462 0.130612 0.184313 Fe\n0.602934 0.437098 0.211811 S\n0.897066 0.437098 0.711811 S\n0.397066 0.562902 0.788189 S\n0.102934 0.562902 0.288189 S\n0.678772 0.485339 0.082976 O\n0.821228 0.485339 0.582976 O\n0.321228 0.514661 0.917024 O\n0.178772 0.514661 0.417024 O\n0.665886 0.482953 0.314474 O\n0.834114 0.482953 0.814474 O\n0.334114 0.517047 0.685526 O\n0.165886 0.517047 0.185526 O\n0.963249 0.657431 0.261658 O\n0.536751 0.657431 0.761658 O\n0.036751 0.342569 0.738342 O\n0.463249 0.342569 0.238342 O\n0.819680 0.985861 0.360568 O\n0.680320 0.985861 0.860568 O\n0.180320 0.014139 0.639432 O\n0.319680 0.014139 0.139432 O\n0.557251 0.797477 0.416369 O\n0.942749 0.797477 0.916369 O\n0.442749 0.202523 0.583631 O\n0.057251 0.202523 0.083631 O\n0.683446 0.979264 0.141215 O\n0.816554 0.979264 0.641215 O\n0.316554 0.020736 0.858785 O\n0.183446 0.020736 0.358785 O\n",
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{
"id": "mp-661707",
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"structure_string": "Li8 Te2 O10\n1.0\n5.185593 0.000000 0.000000\n-1.081166 5.146139 0.000000\n-1.641823 -2.767296 7.177825\nLi Te O\n8 2 10\ndirect\n0.105673 0.484160 0.317350 Li\n0.894327 0.515840 0.682650 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.337829 0.505351 0.887926 Li\n0.662171 0.494649 0.112074 Li\n0.691400 0.010494 0.604097 Li\n0.308600 0.989506 0.395903 Li\n0.102757 0.001918 0.788435 Te\n0.897243 0.998082 0.211565 Te\n0.729388 0.763202 0.846829 O\n0.270612 0.236798 0.153171 O\n0.721584 0.229182 0.329375 O\n0.278416 0.770818 0.670625 O\n0.087812 0.787417 0.044257 O\n0.912188 0.212583 0.955743 O\n0.467527 0.240078 0.750575 O\n0.532473 0.759922 0.249425 O\n0.909289 0.754403 0.426514 O\n0.090711 0.245597 0.573486 O\n",
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{
"id": "mp-1175334",
"created_at": "2022-09-04T14:47:22.945192Z",
"structure_string": "Li7 Mn5 O12\n1.0\n5.291532 -0.044034 -2.818456\n0.628596 6.127269 -2.121212\n5.114385 0.014176 4.024614\nLi Mn O\n7 5 12\ndirect\n0.499991 0.333370 0.333349 Li\n0.258147 0.652166 0.172402 Li\n0.741911 0.014485 0.494317 Li\n0.237900 0.330282 0.840457 Li\n0.762113 0.336434 0.826220 Li\n0.745944 0.664741 0.164316 Li\n0.254092 0.001889 0.502327 Li\n0.986574 0.002038 0.009252 Mn\n0.013267 0.664622 0.657462 Mn\n0.999997 0.333333 0.333327 Mn\n0.498176 0.002756 0.004978 Mn\n0.501788 0.663997 0.661674 Mn\n0.375184 0.988053 0.765134 O\n0.624756 0.678631 0.901558 O\n0.887932 0.316573 0.090813 O\n0.112109 0.350044 0.575856 O\n0.367339 0.670456 0.436930 O\n0.632718 0.996227 0.229674 O\n0.891881 0.987233 0.755493 O\n0.108097 0.679371 0.911164 O\n0.342171 0.317051 0.102711 O\n0.657882 0.349572 0.563937 O\n0.903080 0.648280 0.413290 O\n0.096950 0.018395 0.253359 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8974596921543636,
"density_atomic": 0.10932233466066311,
"volume": 219.53427974709905,
"volume_molar": 5.508609726176032,
"formula_full": "Li7 Mn5 O12",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -169.70260802,
"energy_per_atom": -7.070942000833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.11860802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0005119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.042000Z",
"spacegroup": 2
},
{
"id": "mp-1247342",
"created_at": "2022-09-04T14:47:22.980774Z",
"structure_string": "Li24 V8 N16\n1.0\n8.342453 0.000000 0.000000\n5.561636 7.865340 0.000000\n-5.561636 3.932670 6.811585\nLi V N\n24 8 16\ndirect\n0.221149 0.042497 0.988852 Li\n0.778851 0.763646 0.511148 Li\n0.778851 0.457503 0.767703 Li\n0.221149 0.736354 0.732297 Li\n0.243445 0.767703 0.274794 Li\n0.756555 0.732297 0.031349 Li\n0.243445 0.988852 0.468651 Li\n0.756555 0.511148 0.225206 Li\n0.693857 0.031349 0.736354 Li\n0.693857 0.274794 0.457503 Li\n0.306143 0.225206 0.763646 Li\n0.306143 0.468651 0.042497 Li\n0.778851 0.957503 0.011148 Li\n0.221149 0.236354 0.488852 Li\n0.221149 0.542497 0.232297 Li\n0.778851 0.263646 0.267703 Li\n0.756555 0.232297 0.725206 Li\n0.243445 0.267703 0.968651 Li\n0.756555 0.011148 0.531349 Li\n0.243445 0.488852 0.774794 Li\n0.306143 0.968651 0.263646 Li\n0.306143 0.725206 0.542497 Li\n0.693857 0.774794 0.236354 Li\n0.693857 0.531349 0.957503 Li\n0.230310 0.000000 0.730310 V\n0.769690 0.730310 0.769690 V\n0.769690 0.500000 0.500000 V\n0.230310 0.769690 0.000000 V\n0.769690 0.000000 0.269690 V\n0.230310 0.269690 0.230310 V\n0.230310 0.500000 0.500000 V\n0.769690 0.230310 0.000000 V\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.970792 0.750000 N\n0.500000 0.529208 0.250000 N\n0.000000 0.250000 0.720792 N\n0.000000 0.750000 0.779208 N\n0.558417 0.720792 0.529208 N\n0.441583 0.779208 0.970792 N\n0.500000 0.029208 0.250000 N\n0.500000 0.470792 0.750000 N\n0.000000 0.750000 0.279208 N\n0.000000 0.250000 0.220792 N\n0.441583 0.279208 0.470792 N\n0.558417 0.220792 0.029208 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"V",
"N"
],
"chemical_system": "Li-N-V",
"density": 2.9656097015681735,
"density_atomic": 0.10739443745500918,
"volume": 446.95052311353345,
"volume_molar": 5.607497839469441,
"formula_full": "Li24 V8 N16",
"formula_reduced": "Li3VN2",
"formula_anonymous": "AB2C3",
"energy": -288.67920823000003,
"energy_per_atom": -6.014150171458334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.90320823,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.5224158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.548000Z",
"spacegroup": 206
}
]
}