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{
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{
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"formula_full": "Ti4 Zn4 Si16 O40",
"formula_reduced": "TiZn(Si2O5)2",
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{
"id": "mp-1238784",
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"structure_string": "Cr2 Hg1 S4\n1.0\n3.584455 0.000000 0.000000\n0.000000 6.030998 0.000000\n0.000000 1.485131 6.725468\nCr Hg S\n2 1 4\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Hg\n0.000000 0.791159 0.686631 S\n0.500000 0.290927 0.693495 S\n0.500000 0.709073 0.306505 S\n0.000000 0.208841 0.313369 S\n",
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"formula_anonymous": "AB2C4",
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{
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"structure_string": "Li1 Er1 Tl1 O2\n1.0\n3.372343 -0.000752 -0.015690\n-1.716966 0.991290 9.429790\n1.686823 -2.920159 -0.015690\nLi Er Tl O\n1 1 1 2\ndirect\n0.097464 0.302556 0.097464 Li\n0.514213 0.545496 0.514213 Er\n0.985240 0.948531 0.985240 Tl\n0.214859 0.643011 0.214859 O\n0.795367 0.393739 0.795367 O\n",
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"formula_full": "Li1 Er1 Tl1 O2",
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{
"id": "mp-1216941",
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"structure_string": "U2 Mn1 Fe1 Se6\n1.0\n3.891322 0.000000 0.000000\n1.945661 5.985266 -0.010593\n0.000000 -0.013663 9.343280\nU Mn Fe Se\n2 1 1 6\ndirect\n0.737223 0.525555 0.255969 U\n0.262777 0.474445 0.744031 U\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Fe\n0.144241 0.711518 0.053551 Se\n0.855759 0.288482 0.946449 Se\n0.136558 0.726884 0.449391 Se\n0.863442 0.273116 0.550609 Se\n0.416698 0.166604 0.252653 Se\n0.583302 0.833396 0.747347 Se\n",
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"density": 8.093236076252506,
"density_atomic": 0.04595376873650363,
"volume": 217.61000838341351,
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"formula_full": "U2 Mn1 Fe1 Se6",
"formula_reduced": "U2MnFeSe6",
"formula_anonymous": "ABC2D6",
"energy": -71.85401051999999,
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{
"id": "mp-1178645",
"created_at": "2022-09-04T14:47:00.506637Z",
"structure_string": "Zn1 In1 Cu3 Se4\n1.0\n5.857754 0.000000 0.000000\n0.000000 5.857754 0.000000\n0.000000 0.000000 5.857754\nZn In Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.257217 0.257217 0.257217 Se\n0.742783 0.742783 0.257217 Se\n0.257217 0.742783 0.742783 Se\n0.742783 0.257217 0.742783 Se\n",
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"formula_full": "Zn1 In1 Cu3 Se4",
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{
"id": "mp-1306312",
"created_at": "2022-09-04T14:46:59.091283Z",
"structure_string": "Li4 Ti2 V6 O16\n1.0\n6.036711 -0.054092 0.025561\n-0.043147 6.798271 4.851607\n0.052905 -3.469369 4.952090\nLi Ti V O\n4 2 6 16\ndirect\n0.253890 0.125990 0.006601 Li\n0.753545 0.626016 0.507897 Li\n0.746473 0.873992 0.992072 Li\n0.246122 0.373986 0.493324 Li\n0.000457 0.498682 0.000430 Ti\n0.499485 0.001350 0.499784 Ti\n0.250031 0.750064 0.749923 V\n0.750004 0.249945 0.749885 V\n0.249996 0.749968 0.249955 V\n0.499076 0.499952 0.000574 V\n0.000881 0.000085 0.499479 V\n0.749964 0.249840 0.250100 V\n0.530142 0.259868 0.005857 O\n0.029660 0.760387 0.508170 O\n0.470357 0.739620 0.991901 O\n0.969835 0.240153 0.494120 O\n0.757733 0.480466 0.232383 O\n0.259451 0.981307 0.730945 O\n0.757947 0.491395 0.782152 O\n0.258252 0.992170 0.281466 O\n0.980676 0.264655 0.007123 O\n0.476557 0.763422 0.504110 O\n0.023477 0.736573 0.995909 O\n0.519342 0.235369 0.492852 O\n0.241730 0.507884 0.218524 O\n0.742048 0.008654 0.717844 O\n0.240581 0.518647 0.769037 O\n0.742290 0.019559 0.267584 O\n",
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"formula_full": "Li4 Ti2 V6 O16",
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{
"id": "mp-1174630",
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.976648 0.000000 0.000000\n0.884677 6.555779 0.000000\n1.595339 0.403575 7.608728\nLi Mn Co O\n8 2 4 14\ndirect\n0.792712 0.434636 0.922433 Li\n0.928948 0.143002 0.637542 Li\n0.647411 0.714581 0.221282 Li\n0.493467 0.993843 0.499871 Li\n0.346986 0.294291 0.779750 Li\n0.219099 0.566580 0.067903 Li\n0.076553 0.851519 0.370700 Li\n0.145469 0.712767 0.711901 Li\n0.000312 0.998942 0.999251 Mn\n0.572616 0.855631 0.854022 Mn\n0.282759 0.432456 0.431998 Co\n0.430114 0.139499 0.140416 Co\n0.710908 0.577978 0.578075 Co\n0.854350 0.286308 0.287487 Co\n0.678406 0.123334 0.908214 O\n0.796253 0.860313 0.626495 O\n0.540868 0.398360 0.180513 O\n0.411034 0.700559 0.465854 O\n0.249677 0.996248 0.774286 O\n0.113800 0.262088 0.041057 O\n0.976994 0.559577 0.324868 O\n0.879831 0.742735 0.965430 O\n0.021057 0.432261 0.667338 O\n0.751371 0.009202 0.230044 O\n0.597314 0.293613 0.525173 O\n0.477228 0.595077 0.826676 O\n0.321079 0.877051 0.092514 O\n0.183385 0.147549 0.368906 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "mp-1017541",
"created_at": "2022-09-04T14:46:59.109232Z",
"structure_string": "Zr1 Ir1\n1.0\n3.136106 0.000000 0.000000\n0.000000 3.136106 0.000000\n0.000000 0.000000 3.663068\nZr Ir\n1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ir\n",
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{
"id": "mp-1227800",
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"structure_string": "Ca6 Si4 Ge2 O18\n1.0\n0.059020 0.037564 -7.202718\n1.699532 -7.295933 0.064541\n-8.062034 0.027828 0.701185\nCa Si Ge O\n6 4 2 18\ndirect\n0.761545 0.420425 0.200936 Ca\n0.238455 0.579575 0.799064 Ca\n0.762985 0.930791 0.207244 Ca\n0.237015 0.069209 0.792756 Ca\n0.471114 0.246467 0.496323 Ca\n0.528886 0.753533 0.503677 Ca\n0.268927 0.952589 0.185558 Si\n0.731073 0.047411 0.814442 Si\n0.053511 0.725454 0.397615 Si\n0.946489 0.274546 0.602385 Si\n0.271102 0.389871 0.183576 Ge\n0.728898 0.610129 0.816424 Ge\n0.800419 0.230865 0.431472 O\n0.199581 0.769135 0.568528 O\n0.080371 0.514644 0.275563 O\n0.919629 0.485356 0.724437 O\n0.737895 0.129558 0.018523 O\n0.262105 0.870442 0.981477 O\n0.464710 0.936108 0.300142 O\n0.535290 0.063892 0.699858 O\n0.828348 0.729425 0.400998 O\n0.171652 0.270575 0.599002 O\n0.093812 0.866760 0.268921 O\n0.906188 0.133240 0.731079 O\n0.731372 0.631506 0.032612 O\n0.268628 0.368494 0.967388 O\n0.221126 0.172819 0.229219 O\n0.778874 0.827181 0.770781 O\n0.477834 0.465807 0.312825 O\n0.522166 0.534193 0.687175 O\n",
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"formula_full": "Ca6 Si4 Ge2 O18",
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{
"id": "mp-1223561",
"created_at": "2022-09-04T14:46:58.345435Z",
"structure_string": "K3 Na1 S2\n1.0\n-2.547354 -4.411954 0.000000\n-5.094708 0.000000 0.000000\n0.000000 0.000000 -7.372888\nK Na S\n3 1 2\ndirect\n0.000006 0.999997 0.502297 K\n0.000006 0.999997 0.997703 K\n0.333322 0.333339 0.250000 K\n0.666617 0.666692 0.750000 Na\n0.333365 0.333317 0.750000 S\n0.666683 0.666658 0.250000 S\n",
"nsites": 6,
"nelements": 3,
"elements": [
"K",
"Na",
"S"
],
"chemical_system": "K-Na-S",
"density": 2.048204169476615,
"density_atomic": 0.036204565537830864,
"volume": 165.7249551504901,
"volume_molar": 16.633650122682308,
"formula_full": "K3 Na1 S2",
"formula_reduced": "K3NaS2",
"formula_anonymous": "AB2C3",
"energy": -19.71425345,
"energy_per_atom": -3.2857089083333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.70825345,
"band_gap": 1.9482,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.590000Z",
"spacegroup": 187
},
{
"id": "mp-1100493",
"created_at": "2022-09-04T14:47:00.939248Z",
"structure_string": "Li9 Mn7 O16\n1.0\n1.439965 10.452400 0.000000\n-1.439965 10.452400 0.000000\n0.000000 3.956453 9.957817\nLi Mn O\n9 7 16\ndirect\n0.623444 0.623444 0.567662 Li\n0.877889 0.877889 0.181337 Li\n0.122111 0.122111 0.818663 Li\n0.127076 0.127076 0.306149 Li\n0.379123 0.379123 0.936668 Li\n0.620877 0.620877 0.063332 Li\n0.872924 0.872924 0.693851 Li\n0.376556 0.376556 0.432338 Li\n0.500000 0.500000 0.000000 Li\n0.996618 0.996618 0.764528 Mn\n0.003382 0.003382 0.235472 Mn\n0.249962 0.249962 0.374953 Mn\n0.750038 0.750038 0.625047 Mn\n0.248094 0.248094 0.876824 Mn\n0.500000 0.500000 0.500000 Mn\n0.751906 0.751906 0.123176 Mn\n0.556226 0.556226 0.776690 O\n0.808316 0.808316 0.397944 O\n0.055723 0.055723 0.056781 O\n0.053041 0.053041 0.542284 O\n0.310122 0.310122 0.147882 O\n0.556705 0.556705 0.276744 O\n0.806941 0.806941 0.897271 O\n0.309222 0.309222 0.647174 O\n0.690778 0.690778 0.352826 O\n0.944277 0.944277 0.943219 O\n0.191684 0.191684 0.602056 O\n0.193059 0.193059 0.102729 O\n0.443295 0.443295 0.723256 O\n0.689878 0.689878 0.852118 O\n0.946959 0.946959 0.457716 O\n0.443774 0.443774 0.223310 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8945583439475397,
"density_atomic": 0.10675491631319181,
"volume": 299.75200304705527,
"volume_molar": 5.641089860754112,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.48803141,
"energy_per_atom": -7.1402509815625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.82003141,
"band_gap": 1.0526,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.999701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.223000Z",
"spacegroup": 12
}
]
}