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{
"id": "mp-753807",
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"structure_string": "Zn1 Ni9 O10\n1.0\n5.193474 0.000000 0.000000\n-1.729779 5.739845 0.000000\n-0.874046 -1.830449 6.400037\nZn Ni O\n1 9 10\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Ni\n0.400278 0.799466 0.799398 Ni\n0.400242 0.300199 0.799087 Ni\n0.200333 0.400684 0.401243 Ni\n0.799667 0.599316 0.598757 Ni\n0.799467 0.100172 0.599702 Ni\n0.200533 0.899828 0.400298 Ni\n0.599758 0.699801 0.200913 Ni\n0.599722 0.200534 0.200602 Ni\n0.696157 0.151532 0.899290 O\n0.099206 0.450322 0.700474 O\n0.696594 0.645977 0.898454 O\n0.100592 0.948933 0.696175 O\n0.500061 0.250024 0.498932 O\n0.499939 0.749976 0.501068 O\n0.303406 0.354023 0.101546 O\n0.900794 0.549678 0.299526 O\n0.899408 0.051067 0.303825 O\n0.303843 0.848468 0.100710 O\n",
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{
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"nsites": 20,
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"elements": [
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"formula_full": "W4 O4 F12",
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"updated_at": "2021-11-28T01:38:31.747000Z",
"spacegroup": 8
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{
"id": "mp-753809",
"created_at": "2022-09-04T14:41:21.627381Z",
"structure_string": "Ba2 Ca2 I8\n1.0\n8.340501 0.000000 0.000000\n0.000000 8.037183 0.000000\n0.000000 1.572352 8.177235\nBa Ca I\n2 2 8\ndirect\n0.271803 0.500000 0.750000 Ba\n0.728197 0.500000 0.250000 Ba\n0.829568 0.000000 0.750000 Ca\n0.170432 0.000000 0.250000 Ca\n0.560500 0.756850 0.907308 I\n0.943004 0.752636 0.511088 I\n0.439500 0.756850 0.407308 I\n0.056996 0.752636 0.011088 I\n0.943004 0.247364 0.988912 I\n0.560500 0.243150 0.592692 I\n0.056996 0.247364 0.488912 I\n0.439500 0.243150 0.092692 I\n",
"nsites": 12,
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"formula_full": "Ba2 Ca2 I8",
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{
"id": "mp-753810",
"created_at": "2022-09-04T14:40:05.110247Z",
"structure_string": "Li4 Si2 Ni2 O8\n1.0\n-0.156242 5.239832 -0.023181\n0.025337 0.030192 6.290182\n5.340228 -0.104577 -0.019695\nLi Si Ni O\n4 2 2 8\ndirect\n0.189345 0.749469 0.176655 Li\n0.811337 0.248402 0.822893 Li\n0.689826 0.501532 0.314967 Li\n0.310219 0.000114 0.685104 Li\n0.182237 0.248980 0.169537 Si\n0.818252 0.748463 0.830317 Si\n0.314581 0.503794 0.671893 Ni\n0.685248 0.005214 0.326583 Ni\n0.783605 0.753538 0.136311 O\n0.216124 0.252631 0.863457 O\n0.869160 0.251490 0.198669 O\n0.131617 0.749550 0.801970 O\n0.304727 0.031355 0.301089 O\n0.695068 0.531086 0.699275 O\n0.311981 0.462437 0.301473 O\n0.689472 0.961950 0.697012 O\n",
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"elements": [
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"formula_full": "Li4 Si2 Ni2 O8",
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{
"id": "mp-753811",
"created_at": "2022-09-04T14:47:57.619150Z",
"structure_string": "Li4 V2 Cr2 O8\n1.0\n6.002665 0.000000 0.000000\n0.000000 5.144863 0.000000\n0.000000 1.675541 4.867270\nLi V Cr O\n4 2 2 8\ndirect\n0.129890 0.000000 0.750000 Li\n0.622092 0.000000 0.750000 Li\n0.377908 0.000000 0.250000 Li\n0.870110 0.000000 0.250000 Li\n0.875759 0.500000 0.750000 V\n0.124241 0.500000 0.250000 V\n0.376950 0.500000 0.750000 Cr\n0.623050 0.500000 0.250000 Cr\n0.131023 0.728130 0.506892 O\n0.624760 0.723536 0.510212 O\n0.375240 0.276464 0.489788 O\n0.375240 0.723536 0.010212 O\n0.868977 0.271870 0.493108 O\n0.131023 0.271870 0.993108 O\n0.868977 0.728130 0.006892 O\n0.624760 0.276464 0.989788 O\n",
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"elements": [
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],
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"density": 3.994987945911823,
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"formula_full": "Li4 V2 Cr2 O8",
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"spacegroup": 13
},
{
"id": "mp-753812",
"created_at": "2022-09-04T14:44:12.271752Z",
"structure_string": "Li3 Co2 C4 O12\n1.0\n-1.876683 -2.068877 -4.663086\n1.013858 6.299477 -0.087309\n6.683472 -1.959232 -4.684994\nLi Co C O\n3 2 4 12\ndirect\n0.473459 0.951272 0.310035 Li\n0.838469 0.050783 0.677947 Li\n0.748634 0.525215 0.848721 Li\n0.339782 0.506368 0.493661 Co\n0.129578 0.994672 0.002553 Co\n0.670040 0.608195 0.211348 C\n0.080692 0.122753 0.297908 C\n0.263065 0.881771 0.697153 C\n0.270569 0.394834 0.789332 C\n0.841601 0.655988 0.064233 O\n0.426187 0.620098 0.248913 O\n0.877303 0.082392 0.236682 O\n0.293873 0.082483 0.207691 O\n0.075311 0.199244 0.450159 O\n0.725137 0.547992 0.335542 O\n0.337546 0.816873 0.544551 O\n0.048212 0.383832 0.751465 O\n0.431198 0.942844 0.790579 O\n0.508104 0.474767 0.670579 O\n0.016433 0.884765 0.759788 O\n0.270320 0.332310 0.928976 O\n",
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"formula_full": "Li3 Co2 C4 O12",
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{
"id": "mp-753813",
"created_at": "2022-09-04T14:40:14.006390Z",
"structure_string": "Ca2 Cl4 O12\n1.0\n0.000000 5.705693 6.130461\n3.672488 0.000000 6.130461\n3.672488 5.705693 0.000000\nCa Cl O\n2 4 12\ndirect\n0.001025 0.498975 0.498975 Ca\n0.751025 0.248975 0.248975 Ca\n0.400935 0.637792 0.989912 Cl\n0.612208 0.849065 0.278640 Cl\n0.260088 0.278640 0.849065 Cl\n0.971360 0.989912 0.637792 Cl\n0.365118 0.517214 0.222215 O\n0.186451 0.897270 0.066172 O\n0.616175 0.628854 0.903174 O\n0.621146 0.633825 0.398203 O\n0.027785 0.354547 0.884882 O\n0.352730 0.063549 0.399893 O\n0.183828 0.399893 0.063549 O\n0.732786 0.884882 0.354547 O\n0.346826 0.398203 0.633825 O\n0.851797 0.903174 0.628854 O\n0.850107 0.066172 0.897270 O\n0.895453 0.222215 0.517214 O\n",
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{
"id": "mp-753814",
"created_at": "2022-09-04T14:44:09.664183Z",
"structure_string": "Li2 Mn6 O4 F12\n1.0\n5.202343 0.000000 0.000000\n-0.044687 6.986137 0.000000\n-0.125837 -1.405436 7.512060\nLi Mn O F\n2 6 4 12\ndirect\n0.780487 0.168177 0.842020 Li\n0.219513 0.831823 0.157980 Li\n0.718782 0.665613 0.821394 Mn\n0.245780 0.828947 0.670115 Mn\n0.735878 0.685993 0.317992 Mn\n0.264122 0.314007 0.682008 Mn\n0.754220 0.171053 0.329885 Mn\n0.281218 0.334387 0.178606 Mn\n0.408625 0.577863 0.695772 O\n0.892686 0.924852 0.308879 O\n0.107314 0.075148 0.691121 O\n0.591375 0.422137 0.304228 O\n0.579958 0.924786 0.817259 F\n0.043446 0.797806 0.906507 F\n0.903278 0.688983 0.564109 F\n0.910204 0.425397 0.803234 F\n0.430247 0.311403 0.920982 F\n0.409118 0.811055 0.433768 F\n0.590882 0.188945 0.566232 F\n0.569753 0.688597 0.079018 F\n0.089796 0.574603 0.196766 F\n0.096722 0.311017 0.435891 F\n0.956554 0.202194 0.093493 F\n0.420042 0.075214 0.182741 F\n",
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"formula_full": "Li2 Mn6 O4 F12",
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{
"id": "mp-753815",
"created_at": "2022-09-04T14:42:21.787647Z",
"structure_string": "Ca2 Y4 O8\n1.0\n0.000000 4.842951 4.842951\n4.842951 0.000000 4.842951\n4.842951 4.842951 0.000000\nCa Y O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ca\n0.625000 0.625000 0.625000 Y\n0.625000 0.125000 0.625000 Y\n0.125000 0.625000 0.625000 Y\n0.625000 0.625000 0.125000 Y\n0.387658 0.387658 0.837025 O\n0.862342 0.412975 0.862342 O\n0.387658 0.837025 0.387658 O\n0.837025 0.387658 0.387658 O\n0.387658 0.387658 0.387658 O\n0.862342 0.862342 0.862342 O\n0.862342 0.862342 0.412975 O\n0.412975 0.862342 0.862342 O\n",
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"formula_full": "Ca2 Y4 O8",
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{
"id": "mp-753816",
"created_at": "2022-09-04T14:41:15.955761Z",
"structure_string": "Na12 Mg2 O8\n1.0\n3.831823 -6.636912 0.000000\n3.831823 6.636912 0.000000\n0.000000 0.000000 5.925682\nNa Mg O\n12 2 8\ndirect\n0.140688 0.859312 0.387040 Na\n0.074707 0.537354 0.711548 Na\n0.140688 0.281375 0.387040 Na\n0.462646 0.925293 0.711548 Na\n0.462646 0.537354 0.711548 Na\n0.281375 0.140688 0.887040 Na\n0.718625 0.859312 0.387040 Na\n0.537354 0.462646 0.211548 Na\n0.537354 0.074707 0.211548 Na\n0.859312 0.718625 0.887040 Na\n0.925293 0.462646 0.211548 Na\n0.859312 0.140688 0.887040 Na\n0.333333 0.666667 0.108387 Mg\n0.666667 0.333333 0.608387 Mg\n0.190349 0.809651 0.998073 O\n0.333333 0.666667 0.442380 O\n0.190349 0.380697 0.998073 O\n0.619303 0.809651 0.998073 O\n0.380697 0.190349 0.498073 O\n0.666667 0.333333 0.942380 O\n0.809651 0.619303 0.498073 O\n0.809651 0.190349 0.498073 O\n",
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"formula_full": "Na12 Mg2 O8",
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{
"id": "mp-753817",
"created_at": "2022-09-04T14:45:59.462900Z",
"structure_string": "Sr8 Li8 Ni4 O16\n1.0\n-0.521548 5.424583 -0.331342\n-3.323183 -1.371194 10.658862\n6.677488 -0.721198 5.454501\nSr Li Ni O\n8 8 4 16\ndirect\n0.277818 0.373047 0.026750 Sr\n0.277798 0.873125 0.026678 Sr\n0.722160 0.126929 0.973252 Sr\n0.722204 0.626895 0.973293 Sr\n0.826792 0.275766 0.305129 Sr\n0.826771 0.775804 0.305139 Sr\n0.173203 0.224249 0.694845 Sr\n0.173217 0.724191 0.694868 Sr\n0.800679 0.462830 0.454764 Li\n0.800698 0.962814 0.454859 Li\n0.199293 0.037167 0.545203 Li\n0.199227 0.537171 0.545162 Li\n0.413704 0.350882 0.412404 Li\n0.413778 0.850874 0.412494 Li\n0.586245 0.149112 0.587537 Li\n0.586218 0.649119 0.587527 Li\n0.291476 0.570056 0.245273 Ni\n0.708709 0.930170 0.754664 Ni\n0.291449 0.069831 0.245462 Ni\n0.708610 0.430002 0.754708 Ni\n0.579011 0.479246 0.238003 O\n0.579042 0.979245 0.238037 O\n0.421005 0.020754 0.761971 O\n0.420936 0.520724 0.761965 O\n0.199365 0.155644 0.995921 O\n0.199398 0.655721 0.995908 O\n0.800617 0.344309 0.004076 O\n0.800643 0.844315 0.004118 O\n0.123676 0.419208 0.424493 O\n0.123687 0.919166 0.424584 O\n0.876344 0.080815 0.575477 O\n0.876254 0.580801 0.575431 O\n0.346032 0.199074 0.356317 O\n0.346053 0.699095 0.356423 O\n0.653937 0.300898 0.643622 O\n0.653953 0.800950 0.643640 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Sr",
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Sr",
"density": 4.310478139071225,
"density_atomic": 0.07492463590300714,
"volume": 480.4828153800227,
"volume_molar": 8.03759763049886,
"formula_full": "Sr8 Li8 Ni4 O16",
"formula_reduced": "Sr2Li2NiO4",
"formula_anonymous": "AB2C2D4",
"energy": -211.52243377,
"energy_per_atom": -5.875623160277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.36643377,
"band_gap": 2.3334,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.295000Z",
"spacegroup": 2
},
{
"id": "mp-753818",
"created_at": "2022-09-04T14:46:06.255131Z",
"structure_string": "Li6 Fe4 S8\n1.0\n4.445667 5.715084 0.000000\n-4.445667 5.715084 0.000000\n0.000000 0.017709 6.230577\nLi Fe S\n6 4 8\ndirect\n0.245480 0.991505 0.035715 Li\n0.991505 0.245480 0.535715 Li\n0.605587 0.394413 0.250000 Li\n0.394413 0.605587 0.750000 Li\n0.008495 0.754520 0.464285 Li\n0.754520 0.008495 0.964285 Li\n0.573888 0.833848 0.407581 Fe\n0.833848 0.573888 0.907581 Fe\n0.166152 0.426112 0.092419 Fe\n0.426112 0.166152 0.592419 Fe\n0.555930 0.746512 0.056575 S\n0.746512 0.555930 0.556575 S\n0.937592 0.265944 0.022840 S\n0.265944 0.937592 0.522840 S\n0.734056 0.062408 0.477160 S\n0.062408 0.734056 0.977160 S\n0.253488 0.444070 0.443425 S\n0.444070 0.253488 0.943425 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 2.7354192957223904,
"density_atomic": 0.05685317129433545,
"volume": 316.6050299430425,
"volume_molar": 10.592444753561205,
"formula_full": "Li6 Fe4 S8",
"formula_reduced": "Li3(FeS2)2",
"formula_anonymous": "A2B3C4",
"energy": -95.99650365,
"energy_per_atom": -5.333139091666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.97250365,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.6145373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.441000Z",
"spacegroup": 15
}
]
}