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{
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{
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{
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"structure_string": "Li1 Mn1 V1 P2 H2 O10\n1.0\n5.223928 0.000000 0.000000\n-0.941923 5.261605 0.000000\n-1.726507 -2.960614 6.503697\nLi Mn V P H O\n1 1 1 2 2 10\ndirect\n0.774578 0.408511 0.152279 Li\n0.000626 0.005097 0.996516 Mn\n0.998072 0.997445 0.504622 V\n0.319167 0.641991 0.231405 P\n0.673640 0.357276 0.773438 P\n0.644045 0.938946 0.342771 H\n0.353317 0.036605 0.662231 H\n0.142450 0.975724 0.718533 O\n0.283203 0.810709 0.380763 O\n0.722294 0.658230 0.646685 O\n0.633427 0.746897 0.071394 O\n0.105434 0.652421 0.135396 O\n0.868598 0.345195 0.886083 O\n0.362782 0.243474 0.930878 O\n0.291963 0.342106 0.346465 O\n0.726763 0.195604 0.618486 O\n0.848595 0.045604 0.277526 O\n",
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"formula_full": "Li1 Mn1 V1 P2 H2 O10",
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{
"id": "mp-866171",
"created_at": "2022-09-04T14:48:04.023193Z",
"structure_string": "Y1 Mg1 Au2\n1.0\n0.000000 3.477934 3.477934\n3.477934 0.000000 3.477934\n3.477934 3.477934 0.000000\nY Mg Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
"id": "mp-1188851",
"created_at": "2022-09-04T14:48:00.940760Z",
"structure_string": "Ho10 Bi2 Au4\n1.0\n-4.073588 4.073588 6.514475\n4.073588 -4.073588 6.514475\n4.073588 4.073588 -6.514475\nHo Bi Au\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.014723 0.514723 0.809634 Ho\n0.705089 0.205089 0.190366 Ho\n0.514723 0.705089 0.500000 Ho\n0.205089 0.014723 0.500000 Ho\n0.985277 0.485277 0.190366 Ho\n0.294911 0.794911 0.809634 Ho\n0.485277 0.294911 0.500000 Ho\n0.794911 0.985277 0.500000 Ho\n0.750000 0.750000 0.000000 Bi\n0.250000 0.250000 0.000000 Bi\n0.637866 0.137866 0.775731 Au\n0.362134 0.862134 0.224269 Au\n0.137866 0.362134 0.500000 Au\n0.862134 0.637866 0.500000 Au\n",
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"volume": 432.40789853866175,
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"formula_full": "Ho10 Bi2 Au4",
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"updated_at": "2021-11-28T01:38:26.825000Z",
"spacegroup": 140
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{
"id": "mp-2533",
"created_at": "2022-09-04T14:48:11.174374Z",
"structure_string": "Nb2 O4\n1.0\n5.004253 0.000000 0.000000\n0.000000 5.004253 0.000000\n0.000000 0.000000 2.933134\nNb O\n2 4\ndirect\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.788390 0.211610 0.500000 O\n0.211610 0.788390 0.500000 O\n0.288390 0.288390 0.000000 O\n0.711610 0.711610 0.000000 O\n",
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"formula_full": "Nb2 O4",
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{
"id": "mp-3051",
"created_at": "2022-09-04T14:48:07.230227Z",
"structure_string": "Mg8 Ge4 O16\n1.0\n4.969759 0.000000 0.000000\n0.000000 6.102763 0.000000\n0.000000 0.000000 10.442349\nMg Ge O\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.493437 0.750000 0.776094 Mg\n0.993437 0.250000 0.723906 Mg\n0.506563 0.250000 0.223906 Mg\n0.006563 0.750000 0.276094 Mg\n0.563842 0.750000 0.094324 Ge\n0.063842 0.250000 0.405676 Ge\n0.436158 0.250000 0.905676 Ge\n0.936158 0.750000 0.594324 Ge\n0.233166 0.478642 0.335621 O\n0.733166 0.521358 0.164379 O\n0.766834 0.978642 0.664379 O\n0.266834 0.021358 0.835621 O\n0.766834 0.521358 0.664379 O\n0.266834 0.478642 0.835621 O\n0.233166 0.021358 0.335621 O\n0.733166 0.978642 0.164379 O\n0.729847 0.750000 0.940124 O\n0.229847 0.250000 0.559876 O\n0.270153 0.250000 0.059876 O\n0.770153 0.750000 0.440124 O\n0.211076 0.750000 0.092096 O\n0.711076 0.250000 0.407904 O\n0.788924 0.250000 0.907904 O\n0.288924 0.750000 0.592096 O\n",
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],
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"density": 3.885094989077907,
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"formula_full": "Mg8 Ge4 O16",
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{
"id": "mp-1093548",
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"structure_string": "Sc2 Tl1 Zn1\n1.0\n-5.781821 6.267894 8.970843\n5.781821 -6.267894 8.970843\n5.781821 6.267894 -8.970843\nSc Tl Zn\n2 1 1\ndirect\n0.000000 0.247037 0.247037 Sc\n0.000000 0.752963 0.752963 Sc\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Zn\n",
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{
"id": "mp-1233066",
"created_at": "2022-09-04T14:48:07.192380Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.871939 -0.190103 0.292800\n-0.215810 5.789249 0.049429\n0.416325 0.066173 9.093238\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.152019 0.443228 0.552451 Ca\n0.555892 0.434793 0.799825 La\n0.085655 0.038654 0.246178 La\n0.777956 0.565595 0.423616 Co\n0.524200 0.988516 0.008203 Co\n0.023045 0.499623 0.009069 Sb\n0.523848 0.008425 0.501114 Sb\n0.483007 0.571777 0.215401 Pb\n0.982726 0.948034 0.772854 Pb\n0.720738 0.899678 0.327749 O\n0.130291 0.546605 0.792713 O\n0.348454 0.137004 0.677379 O\n0.954588 0.447216 0.231375 O\n0.257856 0.797627 0.439232 O\n0.752621 0.687999 0.975251 O\n0.783252 0.245898 0.551060 O\n0.293344 0.303896 0.024637 O\n0.369036 0.241597 0.381945 O\n0.809100 0.217603 0.960475 O\n0.638464 0.733499 0.610203 O\n0.214859 0.805235 0.040936 O\n",
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"formula_full": "Ca1 La2 Co2 Sb2 Pb2 O12",
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{
"id": "mp-1191849",
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"structure_string": "Cu8 Sn4 Se12\n1.0\n6.115294 3.534937 0.000000\n-6.115294 3.534937 0.000000\n0.000000 2.304740 13.259942\nCu Sn Se\n8 4 12\ndirect\n0.084837 0.919717 0.741447 Cu\n0.919717 0.084837 0.241447 Cu\n0.233807 0.740120 0.243460 Cu\n0.740120 0.233807 0.743460 Cu\n0.154750 0.313509 0.491517 Cu\n0.313509 0.154750 0.991517 Cu\n0.835697 0.656954 0.492045 Cu\n0.656954 0.835697 0.992045 Cu\n0.496088 0.003500 0.500832 Sn\n0.003500 0.496088 0.000832 Sn\n0.426328 0.576658 0.749583 Sn\n0.576658 0.426328 0.249583 Sn\n0.117267 0.967198 0.559957 Se\n0.967198 0.117267 0.059957 Se\n0.476542 0.615473 0.548159 Se\n0.615473 0.476542 0.048159 Se\n0.559958 0.039782 0.299034 Se\n0.039782 0.559958 0.799034 Se\n0.833412 0.327427 0.560947 Se\n0.327427 0.833412 0.060947 Se\n0.391627 0.200179 0.809880 Se\n0.200179 0.391627 0.309880 Se\n0.750630 0.912139 0.810440 Se\n0.912139 0.750630 0.310440 Se\n",
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{
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"created_at": "2022-09-04T14:47:58.611319Z",
"structure_string": "Sr3 Ca5 Mn8 O22\n1.0\n7.721017 0.003251 0.000000\n0.003252 7.714620 0.000000\n0.000000 0.000000 7.725498\nSr Ca Mn O\n3 5 8 22\ndirect\n0.250000 0.250000 0.250000 Sr\n0.250000 0.250000 0.750000 Sr\n0.750000 0.250000 0.250000 Sr\n0.250000 0.750000 0.250000 Ca\n0.250000 0.750000 0.750000 Ca\n0.750000 0.250000 0.750000 Ca\n0.750000 0.750000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.999206 0.997759 0.990709 Mn\n0.999206 0.997759 0.509291 Mn\n0.999191 0.503089 0.006023 Mn\n0.999191 0.503089 0.493977 Mn\n0.500809 0.996911 0.006023 Mn\n0.500809 0.996911 0.493977 Mn\n0.500794 0.502241 0.990709 Mn\n0.500794 0.502241 0.509291 Mn\n0.996392 0.993280 0.750000 O\n0.999443 0.503446 0.250000 O\n0.996478 0.507280 0.750000 O\n0.500557 0.996554 0.250000 O\n0.503522 0.992720 0.750000 O\n0.503608 0.506720 0.750000 O\n0.244899 0.993211 0.018643 O\n0.244899 0.993211 0.481357 O\n0.255101 0.506789 0.018643 O\n0.255101 0.506789 0.481357 O\n0.754677 0.994239 0.017982 O\n0.754677 0.994239 0.482018 O\n0.745323 0.505761 0.017982 O\n0.745323 0.505761 0.482018 O\n0.998103 0.245579 0.012889 O\n0.998103 0.245579 0.487111 O\n0.999369 0.755423 0.024133 O\n0.999369 0.755423 0.475867 O\n0.501897 0.254421 0.012889 O\n0.501897 0.254421 0.487111 O\n0.500631 0.744577 0.024133 O\n0.500631 0.744577 0.475867 O\n",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.71998409,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0001362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.837000Z",
"spacegroup": 10
},
{
"id": "mp-1112923",
"created_at": "2022-09-04T14:48:01.173606Z",
"structure_string": "Cs2 Sc1 Au1 I6\n1.0\n0.000000 5.959048 5.959048\n5.959048 0.000000 5.959048\n5.959048 5.959048 0.000000\nCs Sc Au I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Au\n0.754953 0.245047 0.245047 I\n0.245047 0.245047 0.754953 I\n0.245047 0.754953 0.754953 I\n0.245047 0.754953 0.245047 I\n0.754953 0.245047 0.754953 I\n0.754953 0.754953 0.245047 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Sc",
"Au",
"I"
],
"chemical_system": "Au-Cs-I-Sc",
"density": 4.9797196902089595,
"density_atomic": 0.023628674155341242,
"volume": 423.2146050285055,
"volume_molar": 25.48657923169464,
"formula_full": "Cs2 Sc1 Au1 I6",
"formula_reduced": "Cs2ScAuI6",
"formula_anonymous": "ABC2D6",
"energy": -33.5225877,
"energy_per_atom": -3.35225877,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.2485877,
"band_gap": 1.0365,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014173,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.841000Z",
"spacegroup": 225
}
]
}