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{
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{
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{
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"structure_string": "U2 Tl4 Te4 O16\n1.0\n7.591277 0.000000 0.000000\n-2.602813 7.763475 0.000000\n-2.818981 -1.432435 8.581486\nU Tl Te O\n2 4 4 16\ndirect\n0.112189 0.940176 0.714386 U\n0.887811 0.059824 0.285614 U\n0.031741 0.417873 0.685990 Tl\n0.296766 0.425185 0.096134 Tl\n0.703234 0.574815 0.903866 Tl\n0.968259 0.582127 0.314010 Tl\n0.394509 0.288603 0.487760 Te\n0.605491 0.711397 0.512240 Te\n0.663012 0.098197 0.868474 Te\n0.336988 0.901803 0.131526 Te\n0.583253 0.891924 0.119455 O\n0.416747 0.108076 0.880545 O\n0.422218 0.494951 0.614121 O\n0.217246 0.804866 0.623239 O\n0.181616 0.294086 0.309836 O\n0.991776 0.918025 0.199235 O\n0.577782 0.505049 0.385879 O\n0.164205 0.786734 0.928779 O\n0.835795 0.213266 0.071221 O\n0.292710 0.709542 0.237973 O\n0.818384 0.705914 0.690164 O\n0.707290 0.290458 0.762027 O\n0.172368 0.138654 0.548558 O\n0.008224 0.081975 0.800765 O\n0.782754 0.195134 0.376761 O\n0.827632 0.861346 0.451442 O\n",
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{
"id": "mp-1185780",
"created_at": "2022-09-04T14:46:25.144677Z",
"structure_string": "Mg6 C2\n1.0\n3.874722 -6.711215 0.000000\n3.874722 6.711215 0.000000\n0.000000 0.000000 3.087098\nMg C\n6 2\ndirect\n0.210621 0.421242 0.250000 Mg\n0.578758 0.789379 0.250000 Mg\n0.210621 0.789379 0.250000 Mg\n0.789379 0.210621 0.750000 Mg\n0.421242 0.210621 0.750000 Mg\n0.789379 0.578758 0.750000 Mg\n0.666667 0.333333 0.250000 C\n0.333333 0.666667 0.750000 C\n",
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{
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"created_at": "2022-09-04T14:46:25.154647Z",
"structure_string": "La1 Yb1 Mg2\n1.0\n0.000000 3.952207 3.952207\n3.952207 0.000000 3.952207\n3.952207 3.952207 0.000000\nLa Yb Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Yb\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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{
"id": "mp-1185703",
"created_at": "2022-09-04T14:46:25.158318Z",
"structure_string": "Mg16 Al12 Rh1\n1.0\n7.510151 -4.335988 3.066006\n-0.058949 8.501806 2.969744\n-7.392254 -4.199852 2.969744\nMg Al Rh\n16 12 1\ndirect\n0.002215 0.352893 0.000000 Mg\n0.988096 0.000000 0.000000 Mg\n0.570987 0.259931 0.000000 Mg\n0.318116 0.592446 0.000000 Mg\n0.570987 0.000000 0.259931 Mg\n0.681596 0.673387 0.274678 Mg\n0.008208 0.601290 0.326613 Mg\n0.002215 0.999999 0.352893 Mg\n0.406919 0.725324 0.398711 Mg\n0.725671 0.407554 0.407555 Mg\n0.318116 0.000001 0.592446 Mg\n0.008208 0.326612 0.601290 Mg\n0.649321 0.647107 0.647107 Mg\n0.681595 0.274678 0.673387 Mg\n0.406919 0.398711 0.725322 Mg\n0.311056 0.740069 0.740069 Mg\n0.810585 0.609038 0.000000 Al\n0.652941 0.809367 0.000000 Al\n0.183804 0.818355 0.179314 Al\n0.365449 0.360960 0.181644 Al\n0.843573 0.190634 0.190634 Al\n0.365449 0.181644 0.360960 Al\n0.201547 0.390963 0.390963 Al\n0.810585 0.999999 0.609038 Al\n0.004489 0.820686 0.639042 Al\n0.652941 0.000000 0.809366 Al\n0.183803 0.179314 0.818355 Al\n0.004490 0.639042 0.820686 Al\n0.270122 0.000000 0.000000 Rh\n",
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{
"id": "mp-557952",
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"structure_string": "Rb4 In4 P8 O28\n1.0\n10.571807 0.000000 0.000000\n0.000000 7.649764 0.000000\n0.000000 2.301867 8.335227\nRb In P O\n4 4 8 28\ndirect\n0.315307 0.686046 0.948139 Rb\n0.684693 0.313954 0.051861 Rb\n0.815307 0.313954 0.551861 Rb\n0.184693 0.686046 0.448139 Rb\n0.400117 0.263421 0.756543 In\n0.099883 0.263421 0.256543 In\n0.599883 0.736579 0.243457 In\n0.900117 0.736579 0.743457 In\n0.135969 0.062365 0.687313 P\n0.903252 0.632098 0.174648 P\n0.096748 0.367902 0.825352 P\n0.364031 0.062365 0.187313 P\n0.635969 0.937635 0.812687 P\n0.403252 0.367902 0.325352 P\n0.596748 0.632098 0.674648 P\n0.864031 0.937635 0.312687 P\n0.587683 0.641684 0.498651 O\n0.496546 0.508097 0.777992 O\n0.777449 0.953600 0.769315 O\n0.222551 0.046400 0.230685 O\n0.581018 0.130134 0.768814 O\n0.918982 0.130134 0.268814 O\n0.003454 0.508097 0.277992 O\n0.081018 0.869866 0.731186 O\n0.395204 0.175110 0.018426 O\n0.729202 0.576505 0.745271 O\n0.229202 0.423495 0.754729 O\n0.277449 0.046400 0.730685 O\n0.066394 0.164862 0.807701 O\n0.933606 0.835138 0.192299 O\n0.912317 0.641684 0.998651 O\n0.722551 0.953600 0.269315 O\n0.770798 0.576505 0.245271 O\n0.433606 0.164862 0.307701 O\n0.996546 0.491903 0.722008 O\n0.895204 0.824890 0.481574 O\n0.412317 0.358316 0.501349 O\n0.566394 0.835138 0.692299 O\n0.087683 0.358316 0.001349 O\n0.604796 0.824890 0.981574 O\n0.270798 0.423495 0.254729 O\n0.503454 0.491903 0.222008 O\n0.104796 0.175110 0.518426 O\n0.418982 0.869866 0.231186 O\n",
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{
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{
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{
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"id": "mp-1247188",
"created_at": "2022-09-04T14:46:25.259613Z",
"structure_string": "Mg2 Ti3 W1 S8\n1.0\n6.319406 -0.019167 3.604261\n2.084789 5.972124 3.610706\n-0.038244 -0.019269 7.274762\nMg Ti W S\n2 3 1 8\ndirect\n0.874879 0.874746 0.874903 Mg\n0.125122 0.125267 0.125090 Mg\n0.500009 0.499997 0.000007 Ti\n0.999989 0.499988 0.500025 Ti\n0.499992 0.999988 0.500003 Ti\n0.499992 0.500028 0.499986 W\n0.740103 0.740504 0.740131 S\n0.258843 0.259216 0.722949 S\n0.259439 0.722562 0.259459 S\n0.722940 0.259199 0.258836 S\n0.740553 0.277436 0.740527 S\n0.277064 0.740788 0.741168 S\n0.259897 0.259491 0.259877 S\n0.741182 0.740785 0.277039 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"W",
"S"
],
"chemical_system": "Mg-S-Ti-W",
"density": 3.8063400963367413,
"density_atomic": 0.05073144704371618,
"volume": 275.96295425864656,
"volume_molar": 11.87062682207865,
"formula_full": "Mg2 Ti3 W1 S8",
"formula_reduced": "Mg2Ti3WS8",
"formula_anonymous": "AB2C3D8",
"energy": -92.29602722,
"energy_per_atom": -6.592573372857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.27202722,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3906704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.239000Z",
"spacegroup": 166
}
]
}