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{
"id": "mp-1042106",
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{
"id": "mp-1042104",
"created_at": "2022-09-04T14:47:29.588625Z",
"structure_string": "Zn4 Ni4 P8 O28\n1.0\n-3.549206 6.049474 0.598172\n-2.078413 -5.979785 6.564231\n5.667470 -0.122282 7.576489\nZn Ni P O\n4 4 8 28\ndirect\n0.494241 0.837933 0.823706 Zn\n0.994104 0.337824 0.323722 Zn\n0.005656 0.662009 0.676259 Zn\n0.505741 0.162007 0.176378 Zn\n0.555740 0.395320 0.809386 Ni\n0.944263 0.104468 0.690698 Ni\n0.055940 0.895720 0.309301 Ni\n0.444038 0.604208 0.190668 Ni\n0.299603 0.613040 0.482500 P\n0.799516 0.112871 0.982722 P\n0.200487 0.887025 0.017443 P\n0.700565 0.387139 0.517313 P\n0.290331 0.092508 0.522181 P\n0.790192 0.592461 0.022322 P\n0.209513 0.407515 0.977732 P\n0.709682 0.907591 0.477589 P\n0.747114 0.051828 0.845283 O\n0.247257 0.551199 0.345652 O\n0.752952 0.448018 0.654873 O\n0.252702 0.948643 0.154433 O\n0.347143 0.481637 0.642105 O\n0.847272 0.981401 0.142069 O\n0.153108 0.018652 0.857963 O\n0.653197 0.518819 0.357867 O\n0.133836 0.685368 0.481506 O\n0.633853 0.185149 0.982196 O\n0.366248 0.814656 0.018478 O\n0.866180 0.314614 0.518288 O\n0.226023 0.584601 0.840805 O\n0.726187 0.084700 0.340799 O\n0.273963 0.915496 0.659132 O\n0.773770 0.415401 0.159166 O\n0.300556 0.091283 0.362070 O\n0.799829 0.591352 0.862079 O\n0.199441 0.408659 0.137952 O\n0.700078 0.908493 0.637979 O\n0.496253 0.221516 0.570525 O\n0.996317 0.721302 0.070867 O\n0.003649 0.278568 0.929174 O\n0.503715 0.779006 0.428784 O\n0.883449 0.839011 0.486633 O\n0.383375 0.339068 0.986772 O\n0.616446 0.661049 0.013349 O\n0.116475 0.160871 0.513289 O\n",
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{
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{
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"created_at": "2022-09-04T14:41:01.378322Z",
"structure_string": "Rb1 Au1 C2\n1.0\n4.581042 0.000000 0.000000\n0.000000 4.581042 0.000000\n0.000000 0.000000 5.241531\nRb Au C\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.619144 C\n0.000000 0.000000 0.380856 C\n",
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{
"id": "mp-1042098",
"created_at": "2022-09-04T14:41:53.089912Z",
"structure_string": "Ti2 S4\n1.0\n-2.914031 2.914031 5.025474\n2.914031 -2.914031 5.025474\n2.914031 2.914031 -5.025474\nTi S\n2 4\ndirect\n0.750000 0.250000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.875000 0.916279 0.541279 S\n0.083721 0.625000 0.958721 S\n0.375000 0.333721 0.458721 S\n0.666279 0.125000 0.041279 S\n",
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{
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"created_at": "2022-09-04T14:39:20.512004Z",
"structure_string": "Zn2 P4 W2 O14\n1.0\n5.530786 0.000000 0.000000\n-2.495642 6.135054 0.000000\n-0.179881 -0.649204 8.255511\nZn P W O\n2 4 2 14\ndirect\n0.656547 0.683301 0.382581 Zn\n0.343453 0.316699 0.617419 Zn\n0.825789 0.653215 0.853055 P\n0.174211 0.346785 0.146945 P\n0.800247 0.229826 0.410856 P\n0.199753 0.770174 0.589144 P\n0.666650 0.112354 0.859710 W\n0.333350 0.887646 0.140290 W\n0.958975 0.701144 0.020359 O\n0.041025 0.298856 0.979641 O\n0.744514 0.829694 0.795024 O\n0.255486 0.170306 0.204976 O\n0.597176 0.422290 0.829925 O\n0.402824 0.577710 0.170075 O\n0.376722 0.644610 0.543303 O\n0.623278 0.355390 0.456697 O\n0.969013 0.214608 0.553921 O\n0.030987 0.785392 0.446079 O\n0.966519 0.374907 0.274547 O\n0.351828 0.003258 0.671103 O\n0.648172 0.996742 0.328897 O\n0.033481 0.625093 0.725453 O\n",
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{
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"structure_string": "Mg4 Ni8 O16\n1.0\n2.927728 0.000000 0.000000\n0.000000 9.288627 0.000000\n0.000000 0.000000 9.529088\nMg Ni O\n4 8 16\ndirect\n0.804141 0.250000 0.852927 Mg\n0.804141 0.750000 0.647073 Mg\n0.195859 0.250000 0.352927 Mg\n0.195859 0.750000 0.147073 Mg\n0.275593 0.070236 0.613401 Ni\n0.275593 0.570236 0.886599 Ni\n0.724407 0.570236 0.386599 Ni\n0.275593 0.929764 0.886599 Ni\n0.724407 0.929764 0.386599 Ni\n0.275593 0.429764 0.613401 Ni\n0.724407 0.429764 0.113401 Ni\n0.724407 0.070236 0.113401 Ni\n0.723437 0.386703 0.472613 O\n0.276563 0.613297 0.527387 O\n0.848798 0.500000 0.750000 O\n0.276563 0.386703 0.972613 O\n0.276563 0.113297 0.972613 O\n0.303454 0.750000 0.795118 O\n0.723437 0.613297 0.027387 O\n0.696546 0.750000 0.295118 O\n0.848798 0.000000 0.750000 O\n0.151202 0.500000 0.250000 O\n0.723437 0.113297 0.472613 O\n0.696546 0.250000 0.204882 O\n0.303454 0.250000 0.704882 O\n0.151202 0.000000 0.250000 O\n0.723437 0.886703 0.027387 O\n0.276563 0.886703 0.527387 O\n",
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{
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{
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"structure_string": "Mg2 Te4 O14\n1.0\n6.606756 0.000000 0.000000\n0.000000 6.847381 0.000000\n0.000000 2.946246 7.285570\nMg Te O\n2 4 14\ndirect\n0.114543 0.061176 0.352906 Mg\n0.614543 0.938824 0.647094 Mg\n0.121429 0.924981 0.819873 Te\n0.621429 0.075019 0.180127 Te\n0.699029 0.417285 0.729013 Te\n0.199029 0.582715 0.270987 Te\n0.426362 0.511951 0.406057 O\n0.926362 0.488049 0.593943 O\n0.772557 0.032904 0.392580 O\n0.272557 0.967096 0.607420 O\n0.028106 0.363862 0.292172 O\n0.528106 0.636138 0.707828 O\n0.379990 0.177426 0.225604 O\n0.879990 0.822574 0.774396 O\n0.071885 0.821836 0.267791 O\n0.571885 0.178164 0.732209 O\n0.251251 0.680954 0.000225 O\n0.751251 0.319046 0.999775 O\n0.109791 0.147017 0.889398 O\n0.609791 0.852983 0.110602 O\n",
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],
"chemical_system": "Mg-O-Te",
"density": 3.944895020582794,
"density_atomic": 0.06068113553173452,
"volume": 329.5917227775107,
"volume_molar": 9.924238739485338,
"formula_full": "Mg2 Te4 O14",
"formula_reduced": "MgTe2O7",
"formula_anonymous": "AB2C7",
"energy": -114.95050848999998,
"energy_per_atom": -5.747525424499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.33250849,
"band_gap": 1.2403000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.761000Z",
"spacegroup": 4
},
{
"id": "mp-1042079",
"created_at": "2022-09-04T14:41:45.736040Z",
"structure_string": "Zn2 W4 O8\n1.0\n-3.134525 3.303490 4.432894\n3.134525 -3.303490 4.432894\n3.134525 3.303490 -4.432894\nZn W O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.098327 0.848327 0.250000 W\n0.901673 0.151673 0.750000 W\n0.500000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.746145 0.258312 0.012166 O\n0.733397 0.258822 0.474575 O\n0.746145 0.733979 0.487834 O\n0.284247 0.258822 0.025425 O\n0.715753 0.741178 0.974575 O\n0.266603 0.741178 0.525425 O\n0.253855 0.266021 0.512166 O\n0.253855 0.741688 0.987834 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"W",
"O"
],
"chemical_system": "O-W-Zn",
"density": 8.991229369148222,
"density_atomic": 0.0762493179651552,
"volume": 183.60819970085228,
"volume_molar": 7.8979601663480175,
"formula_full": "Zn2 W4 O8",
"formula_reduced": "Zn(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -112.29636847999998,
"energy_per_atom": -8.021169177142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.04836848,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9949825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.678000Z",
"spacegroup": 74
}
]
}