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{
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{
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{
"id": "mp-39412",
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"structure_string": "Sr1 La1 Mn2 O6\n1.0\n-2.747305 2.747305 3.949063\n2.747305 -2.747305 3.949063\n2.747305 2.747305 -3.949063\nSr La Mn O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 La\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.500000 0.000000 0.500000 O\n0.957633 0.957633 0.429607 O\n0.471973 0.042367 0.000000 O\n0.000000 0.500000 0.500000 O\n0.042367 0.471973 0.000000 O\n0.528027 0.528027 0.570393 O\n",
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"formula_full": "Sr1 La1 Mn2 O6",
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{
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{
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"structure_string": "Ba8 Dy4 Bi4 O24\n1.0\n8.705343 0.000000 0.000000\n0.000000 8.705343 0.000000\n0.000000 0.000000 8.705343\nBa Dy Bi O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.000000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Dy\n0.250000 0.750000 0.750000 Dy\n0.750000 0.250000 0.750000 Dy\n0.750000 0.750000 0.250000 Dy\n0.750000 0.750000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.250000 0.250000 0.750000 Bi\n0.233060 0.269221 0.505881 O\n0.233060 0.730779 0.494119 O\n0.766940 0.269221 0.494119 O\n0.766940 0.730779 0.505881 O\n0.269221 0.505881 0.233060 O\n0.730779 0.494119 0.233060 O\n0.269221 0.494119 0.766940 O\n0.730779 0.505881 0.766940 O\n0.505881 0.233060 0.269221 O\n0.494119 0.233060 0.730779 O\n0.494119 0.766940 0.269221 O\n0.505881 0.766940 0.730779 O\n0.266940 0.230779 0.994119 O\n0.266940 0.769221 0.005881 O\n0.733060 0.230779 0.005881 O\n0.733060 0.769221 0.994119 O\n0.230779 0.994119 0.266940 O\n0.769221 0.005881 0.266940 O\n0.230779 0.005881 0.733060 O\n0.769221 0.994119 0.733060 O\n0.994119 0.266940 0.230779 O\n0.005881 0.266940 0.769221 O\n0.005881 0.733060 0.230779 O\n0.994119 0.733060 0.769221 O\n",
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"elements": [
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"density": 7.471914307548024,
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"volume": 659.7169802561688,
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"energy": -281.24861144,
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{
"id": "mp-1217356",
"created_at": "2022-09-04T14:48:07.714415Z",
"structure_string": "Th1 Co2 Ni3\n1.0\n2.414821 -4.365939 0.000000\n2.414821 4.365939 0.000000\n0.000000 0.000000 4.021363\nTh Co Ni\n1 2 3\ndirect\n0.500000 0.500000 0.000000 Th\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.500000 Ni\n0.168180 0.831820 0.000000 Ni\n0.831820 0.168180 0.000000 Ni\n",
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"volume": 84.79414801481066,
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{
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"structure_string": "U2 Co4\n1.0\n0.000000 3.456970 3.456970\n3.456970 0.000000 3.456970\n3.456970 3.456970 0.000000\nU Co\n2 4\ndirect\n0.500000 0.500000 0.500000 U\n0.750000 0.750000 0.750000 U\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n",
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{
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"structure_string": "Tc2 Ge1 Sb1\n1.0\n-4.918383 5.552828 7.861002\n4.918383 -5.552828 7.861002\n4.918383 5.552828 -7.861002\nTc Ge Sb\n2 1 1\ndirect\n0.000000 0.240458 0.240458 Tc\n0.000000 0.759542 0.759542 Tc\n0.000000 0.000000 0.000000 Ge\n0.000000 0.500000 0.500000 Sb\n",
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{
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"structure_string": "Li4 Mn3 V2 Cr3 O16\n1.0\n5.862217 0.000000 0.000000\n-2.875948 5.135475 0.000000\n-0.009384 -0.093585 9.509043\nLi Mn V Cr O\n4 3 2 3 16\ndirect\n0.333829 0.663347 0.100968 Li\n0.002067 0.007194 0.004292 Li\n0.000758 0.004170 0.505926 Li\n0.663593 0.323910 0.605021 Li\n0.170690 0.341344 0.785027 Mn\n0.336883 0.171272 0.286687 Mn\n0.828374 0.168017 0.285462 Mn\n0.330889 0.677623 0.512664 V\n0.669696 0.347218 0.009482 V\n0.169354 0.830155 0.787390 Cr\n0.661514 0.830107 0.787082 Cr\n0.828663 0.659394 0.285752 Cr\n0.154966 0.805342 0.411698 O\n0.476381 0.955427 0.656195 O\n0.329849 0.657221 0.892690 O\n0.003761 0.010063 0.692290 O\n0.000039 0.002059 0.192454 O\n0.670594 0.840810 0.401719 O\n0.038097 0.514326 0.661655 O\n0.470266 0.511997 0.658317 O\n0.837392 0.671604 0.903752 O\n0.162135 0.325776 0.399508 O\n0.539615 0.493232 0.145029 O\n0.960623 0.468965 0.161978 O\n0.664643 0.327091 0.391294 O\n0.335381 0.175942 0.902368 O\n0.522633 0.038830 0.162352 O\n0.837017 0.177563 0.903111 O\n",
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{
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"structure_string": "Ti2 Te2\n1.0\n1.835455 -3.179102 0.000000\n1.835455 3.179102 0.000000\n0.000000 0.000000 7.302053\nTi Te\n2 2\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.250000 Te\n0.666667 0.333333 0.750000 Te\n",
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{
"id": "mp-759560",
"created_at": "2022-09-04T14:48:07.724781Z",
"structure_string": "Li2 Ti12 O24\n1.0\n9.606977 0.000000 0.000000\n0.000000 5.861897 0.000000\n0.000000 1.312241 7.690944\nLi Ti O\n2 12 24\ndirect\n0.036453 0.957941 0.229288 Li\n0.536453 0.042059 0.770712 Li\n0.645545 0.857534 0.424445 Ti\n0.362479 0.636006 0.566335 Ti\n0.366936 0.971217 0.236347 Ti\n0.854710 0.674369 0.086539 Ti\n0.866936 0.028783 0.763653 Ti\n0.862479 0.363994 0.433665 Ti\n0.136804 0.807380 0.900614 Ti\n0.145545 0.142466 0.575555 Ti\n0.136837 0.478091 0.237967 Ti\n0.636804 0.192620 0.099386 Ti\n0.636837 0.521909 0.762033 Ti\n0.354710 0.325631 0.913461 Ti\n0.771831 0.054548 0.527814 O\n0.534444 0.795114 0.648682 O\n0.271831 0.945452 0.472186 O\n0.726023 0.551757 0.525334 O\n0.728922 0.883655 0.191924 O\n0.464433 0.038176 0.012464 O\n0.465749 0.701827 0.350943 O\n0.964433 0.961824 0.987536 O\n0.964766 0.637643 0.312331 O\n0.965749 0.298173 0.649057 O\n0.226023 0.448243 0.474666 O\n0.216511 0.793545 0.146513 O\n0.771695 0.718979 0.855541 O\n0.775437 0.378454 0.193074 O\n0.035074 0.533900 0.016800 O\n0.035851 0.871872 0.685715 O\n0.034444 0.204886 0.351318 O\n0.535074 0.466100 0.983200 O\n0.535851 0.128128 0.314285 O\n0.271695 0.281021 0.144459 O\n0.275437 0.621546 0.806926 O\n0.716511 0.206455 0.853487 O\n0.464766 0.362357 0.687669 O\n0.228922 0.116345 0.808076 O\n",
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{
"id": "mp-1213656",
"created_at": "2022-09-04T14:48:07.730010Z",
"structure_string": "Ho1 Tl3 Te6\n1.0\n-6.493677 -11.247379 0.000000\n-5.879369 10.892708 0.000000\n0.000000 0.000000 -69.920668\nHo Tl Te\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n-0.000000 0.500000 0.000000 Tl\n0.000000 0.000000 0.765959 Te\n0.000000 0.000000 0.234041 Te\n0.765490 0.761416 -0.000000 Te\n0.234510 0.238584 -0.000000 Te\n0.004074 0.238584 -0.000000 Te\n0.995926 0.761416 0.000000 Te\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ho",
"Tl",
"Te"
],
"chemical_system": "Ho-Te-Tl",
"density": 0.26786777155784625,
"density_atomic": 0.0010449945558972961,
"volume": 9569.427843969377,
"volume_molar": 576.2844146904691,
"formula_full": "Ho1 Tl3 Te6",
"formula_reduced": "Ho(TlTe2)3",
"formula_anonymous": "AB3C6",
"energy": -25.552917,
"energy_per_atom": -2.5552917,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.020917,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.5315725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.214000Z",
"spacegroup": 65
}
]
}