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{
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{
"id": "mp-693689",
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"structure_string": "Na2 Ni4 Mo4 H5 O20\n1.0\n5.239517 0.842279 2.235586\n0.605283 8.857131 9.551980\n-0.590911 0.109545 9.448596\nNa Ni Mo H O\n2 4 4 5 20\ndirect\n0.501552 0.498706 0.469116 Na\n0.498448 0.001294 0.530884 Na\n0.000000 0.250000 0.000000 Ni\n0.426461 0.936660 0.018524 Ni\n0.573539 0.563340 0.981476 Ni\n0.000000 0.750000 0.000000 Ni\n0.886404 0.077651 0.752073 Mo\n0.923798 0.596674 0.697490 Mo\n0.113596 0.422349 0.247927 Mo\n0.076202 0.903326 0.302510 Mo\n0.191277 0.829988 0.594862 H\n0.228504 0.304656 0.573062 H\n0.500000 0.750000 0.000000 H\n0.808723 0.670012 0.405138 H\n0.771496 0.195344 0.426938 H\n0.284711 0.315461 0.898127 O\n0.326384 0.280256 0.249667 O\n0.214913 0.412628 0.433359 O\n0.362936 0.723157 0.963058 O\n0.201867 0.070844 0.043960 O\n0.741816 0.033397 0.189886 O\n0.152549 0.704661 0.409219 O\n0.258184 0.466603 0.810114 O\n0.798133 0.429156 0.956040 O\n0.785087 0.087372 0.566641 O\n0.250802 0.900626 0.448303 O\n0.075594 0.609875 0.974732 O\n0.807437 0.389412 0.330410 O\n0.673616 0.219744 0.750333 O\n0.192563 0.110588 0.669590 O\n0.924406 0.890125 0.025268 O\n0.715289 0.184539 0.101873 O\n0.749198 0.599374 0.551697 O\n0.847451 0.795339 0.590781 O\n0.637064 0.776843 0.036942 O\n",
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{
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"structure_string": "Rb4 Ag16 I20\n1.0\n11.786685 0.000000 0.000000\n-0.706240 12.029017 0.000000\n-0.726434 -0.078348 12.223206\nRb Ag I\n4 16 20\ndirect\n0.172410 0.114185 0.893278 Rb\n0.421364 0.520085 0.266732 Rb\n0.515454 0.866811 0.637499 Rb\n0.902572 0.336161 0.392818 Rb\n0.431170 0.232725 0.089205 Ag\n0.403004 0.321898 0.696911 Ag\n0.797938 0.905360 0.417734 Ag\n0.713423 0.784443 0.959999 Ag\n0.732352 0.568789 0.800878 Ag\n0.678650 0.077233 0.259200 Ag\n0.849025 0.173328 0.676266 Ag\n0.869271 0.581585 0.185802 Ag\n0.891476 0.431218 0.701013 Ag\n0.823395 0.008699 0.996449 Ag\n0.017221 0.737346 0.044291 Ag\n0.775766 0.263475 0.003787 Ag\n0.041499 0.752839 0.405701 Ag\n0.064486 0.617831 0.777387 Ag\n0.179199 0.024214 0.235540 Ag\n0.971212 0.809899 0.624324 Ag\n0.030725 0.976808 0.431713 I\n0.061536 0.292883 0.654995 I\n0.085098 0.565320 0.298590 I\n0.214759 0.865063 0.078595 I\n0.199009 0.741774 0.652795 I\n0.332168 0.201225 0.287389 I\n0.355749 0.372066 0.929165 I\n0.348691 0.096085 0.669820 I\n0.594953 0.784741 0.375121 I\n0.452218 0.493656 0.558831 I\n0.589024 0.059521 0.050217 I\n0.539034 0.667477 0.859333 I\n0.696785 0.415468 0.167737 I\n0.695800 0.123914 0.477253 I\n0.691847 0.307834 0.789399 I\n0.830774 0.816599 0.157087 I\n0.817128 0.618685 0.581722 I\n0.861984 0.954188 0.774881 I\n0.965387 0.169764 0.117923 I\n0.947443 0.531805 0.943620 I\n",
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{
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"structure_string": "Cu1 O2\n1.0\n0.000000 5.618564 5.687465\n1.373876 0.000000 5.687465\n1.373876 5.618564 0.000000\nCu O\n1 2\ndirect\n0.498959 0.493513 0.497065 Cu\n0.112251 0.896462 0.098719 O\n0.888648 0.102658 0.899221 O\n",
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"energy": -15.19591238,
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{
"id": "mp-1224686",
"created_at": "2022-09-04T14:41:02.949146Z",
"structure_string": "Fe2 N1\n1.0\n-1.307833 -2.265779 0.000000\n-2.615665 0.000000 0.000000\n0.000000 0.000000 -4.709943\nFe N\n2 1\ndirect\n0.999964 0.000018 0.489077 Fe\n0.999964 0.000018 0.010923 Fe\n0.333471 0.333264 0.750000 N\n",
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"spacegroup": 187
},
{
"id": "mp-752505",
"created_at": "2022-09-04T14:41:02.954904Z",
"structure_string": "Li4 Fe4 O2 F8\n1.0\n3.031213 0.000114 -0.000001\n1.515795 4.969228 -0.000001\n-0.000006 -0.000009 12.661125\nLi Fe O F\n4 4 2 8\ndirect\n0.771395 0.457144 0.885541 Li\n0.228608 0.542854 0.385542 Li\n0.504848 0.990120 0.994692 Li\n0.495156 0.009879 0.494693 Li\n0.758735 0.482566 0.614162 Fe\n0.241256 0.517436 0.114162 Fe\n0.960512 0.079187 0.261946 Fe\n0.039479 0.920817 0.761940 Fe\n0.667455 0.664829 0.749973 O\n0.332530 0.335168 0.249973 O\n0.865745 0.268499 0.034115 F\n0.134258 0.731505 0.534109 F\n0.852248 0.295444 0.464593 F\n0.147765 0.704555 0.964589 F\n0.587448 0.825113 0.142287 F\n0.412566 0.174886 0.642286 F\n0.580290 0.839141 0.352696 F\n0.419707 0.160856 0.852697 F\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.09438431155102942,
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"formula_full": "Li4 Fe4 O2 F8",
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{
"id": "mp-1184793",
"created_at": "2022-09-04T14:41:02.956132Z",
"structure_string": "Hf1 Np3\n1.0\n-2.184579 2.184579 4.561687\n2.184579 -2.184579 4.561687\n2.184579 2.184579 -4.561687\nHf Np\n1 3\ndirect\n0.000000 0.000000 0.000000 Hf\n0.750000 0.250000 0.500000 Np\n0.250000 0.750000 0.500000 Np\n0.500000 0.500000 0.000000 Np\n",
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"density": 16.96169244366145,
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{
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"structure_string": "Er8 Os2 Br8\n1.0\n6.201748 6.271148 0.000000\n-6.201748 6.271148 0.000000\n0.000000 0.082153 6.531093\nEr Os Br\n8 2 8\ndirect\n0.249643 0.901032 0.010078 Er\n0.750357 0.098968 0.989922 Er\n0.098968 0.750357 0.489922 Er\n0.901032 0.249643 0.510078 Er\n0.751104 0.902146 0.509245 Er\n0.248896 0.097854 0.490755 Er\n0.097854 0.248896 0.990755 Er\n0.902146 0.751104 0.009245 Er\n0.994669 0.005331 0.250000 Os\n0.005331 0.994669 0.750000 Os\n0.422266 0.815511 0.402989 Br\n0.577734 0.184489 0.597011 Br\n0.184489 0.577734 0.097011 Br\n0.815511 0.422266 0.902989 Br\n0.418023 0.193870 0.098736 Br\n0.581977 0.806130 0.901264 Br\n0.806130 0.581977 0.401264 Br\n0.193870 0.418023 0.598736 Br\n",
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{
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{
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{
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{
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"structure_string": "Li6 V3 Co3 O12\n1.0\n-5.183715 0.000000 0.000000\n-0.037183 -5.900374 0.000000\n2.554906 1.598754 7.243804\nLi V Co O\n6 3 3 12\ndirect\n0.159243 0.919853 0.662841 Li\n0.498641 0.747744 0.002039 Li\n0.166873 0.416711 0.664501 Li\n0.840757 0.080147 0.337159 Li\n0.833127 0.583289 0.335499 Li\n0.501359 0.252256 0.997961 Li\n0.668135 0.675778 0.669713 V\n0.331865 0.324222 0.330287 V\n0.000000 0.500000 0.000000 V\n0.662639 0.165092 0.663236 Co\n0.337361 0.834908 0.336764 Co\n0.000000 0.000000 0.000000 Co\n0.722385 0.391098 0.503209 O\n0.745628 0.862241 0.506723 O\n0.391899 0.528532 0.164341 O\n0.416621 0.064380 0.176088 O\n0.060119 0.695562 0.829023 O\n0.071273 0.228630 0.845466 O\n0.254372 0.137759 0.493277 O\n0.277615 0.608902 0.496791 O\n0.928727 0.771370 0.154534 O\n0.939881 0.304438 0.170977 O\n0.583379 0.935620 0.823912 O\n0.608101 0.471468 0.835659 O\n",
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"updated_at": "2021-11-28T01:35:12.474000Z",
"spacegroup": 2
},
{
"id": "mp-1175269",
"created_at": "2022-09-04T14:41:02.987565Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n4.315859 2.572883 0.000000\n-4.315859 2.572883 0.000000\n0.000000 1.412926 9.673560\nLi Mn Co O\n7 4 1 12\ndirect\n0.930434 0.591538 0.247774 Li\n0.408462 0.069566 0.752226 Li\n0.576997 0.912597 0.245643 Li\n0.087403 0.423003 0.754357 Li\n0.246865 0.250409 0.248719 Li\n0.749591 0.753135 0.751281 Li\n0.333435 0.666565 0.000000 Li\n0.000561 0.999439 0.000000 Mn\n0.665837 0.334163 0.000000 Mn\n0.496762 0.503238 0.500000 Mn\n0.836608 0.163392 0.500000 Mn\n0.166675 0.833325 0.500000 Co\n0.304779 0.994115 0.110146 O\n0.807730 0.474653 0.605942 O\n0.938868 0.273443 0.113364 O\n0.434043 0.770638 0.619769 O\n0.660667 0.637329 0.111438 O\n0.105180 0.100716 0.617510 O\n0.525347 0.192270 0.394058 O\n0.005885 0.695221 0.889854 O\n0.229362 0.565957 0.380231 O\n0.726557 0.061132 0.886636 O\n0.899284 0.894820 0.382490 O\n0.362671 0.339333 0.888562 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.013605509011249,
"density_atomic": 0.11171400742010476,
"volume": 214.83429476974263,
"volume_molar": 5.390676513244674,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -166.44510396,
"energy_per_atom": -6.935212665000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.89110396,
"band_gap": 0.8241,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0003969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.645000Z",
"spacegroup": 5
}
]
}