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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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{
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{
"id": "mp-1093920",
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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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"formula_full": "Tc2 Ge1 Sb1",
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},
{
"id": "mp-770036",
"created_at": "2022-09-04T14:48:07.721652Z",
"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",
"nsites": 28,
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],
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"density_atomic": 0.0978089755486357,
"volume": 286.27229600290565,
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"formula_full": "Li4 Mn3 V2 Cr3 O16",
"formula_reduced": "Li4Mn3V2Cr3O16",
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"spacegroup": 1
},
{
"id": "mp-567832",
"created_at": "2022-09-04T14:48:07.722163Z",
"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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"density": 6.838350612027851,
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"formula_full": "Ti2 Te2",
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"formula_anonymous": "AB",
"energy": -25.35008866,
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"updated_at": "2021-11-28T01:38:28.408000Z",
"spacegroup": 194
},
{
"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",
"nsites": 38,
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"elements": [
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"volume": 433.11635471330226,
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"formula_full": "Li2 Ti12 O24",
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"updated_at": "2021-11-28T01:38:25.022000Z",
"spacegroup": 4
},
{
"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",
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"formula_full": "Ho1 Tl3 Te6",
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{
"id": "mp-1101135",
"created_at": "2022-09-04T14:48:07.736513Z",
"structure_string": "Ti4 In6 Br18\n1.0\n3.759183 -6.511096 0.000000\n3.759183 6.511096 0.000000\n0.000000 0.000000 18.448105\nTi In Br\n4 6 18\ndirect\n0.666667 0.333333 0.162267 Ti\n0.333333 0.666667 0.834720 Ti\n0.333333 0.666667 0.662267 Ti\n0.666667 0.333333 0.334720 Ti\n0.666667 0.333333 0.951954 In\n0.333333 0.666667 0.053270 In\n0.333333 0.666667 0.451954 In\n0.666667 0.333333 0.553270 In\n0.000000 0.000000 0.773529 In\n0.000000 0.000000 0.273529 In\n0.494321 0.988642 0.749089 Br\n0.494321 0.505679 0.749089 Br\n0.011358 0.505679 0.749089 Br\n0.505679 0.011358 0.249089 Br\n0.505679 0.494321 0.249089 Br\n0.988642 0.494321 0.249089 Br\n0.826858 0.653715 0.085460 Br\n0.826858 0.173142 0.085460 Br\n0.346285 0.173142 0.085460 Br\n0.171951 0.343901 0.912520 Br\n0.171951 0.828049 0.912520 Br\n0.656099 0.828049 0.912520 Br\n0.173142 0.346285 0.585460 Br\n0.173142 0.826858 0.585460 Br\n0.653715 0.826858 0.585460 Br\n0.828049 0.656099 0.412520 Br\n0.828049 0.171951 0.412520 Br\n0.343901 0.171951 0.412520 Br\n",
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"formula_full": "Ti4 In6 Br18",
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{
"id": "mp-753296",
"created_at": "2022-09-04T14:48:07.746295Z",
"structure_string": "Li4 Ni6 O12\n1.0\n2.436629 4.299036 0.000000\n-2.436629 4.299036 0.000000\n0.000000 0.076913 9.792126\nLi Ni O\n4 6 12\ndirect\n0.205518 0.653413 0.502648 Li\n0.983334 0.539818 0.003728 Li\n0.653413 0.205518 0.002648 Li\n0.539818 0.983334 0.503728 Li\n0.298673 0.583420 0.244987 Ni\n0.252757 0.965512 0.755195 Ni\n0.965512 0.252757 0.255195 Ni\n0.916596 0.632964 0.746726 Ni\n0.632964 0.916596 0.246726 Ni\n0.583420 0.298673 0.744987 Ni\n0.667042 0.575269 0.145214 O\n0.575269 0.667042 0.645214 O\n0.301063 0.911032 0.348935 O\n0.243609 0.605294 0.853661 O\n0.952323 0.919838 0.146305 O\n0.911032 0.301063 0.848935 O\n0.938451 0.604490 0.356968 O\n0.919838 0.952323 0.646305 O\n0.605294 0.243609 0.353661 O\n0.604490 0.938451 0.856968 O\n0.316785 0.257562 0.141963 O\n0.257562 0.316785 0.641963 O\n",
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"energy": -129.67427055,
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{
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"structure_string": "Ce2 Ir4\n1.0\n0.000000 3.814277 3.814277\n3.814277 0.000000 3.814277\n3.814277 3.814277 0.000000\nCe Ir\n2 4\ndirect\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Ce\n0.625000 0.125000 0.625000 Ir\n0.625000 0.625000 0.125000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.625000 0.625000 Ir\n",
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{
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{
"id": "mp-1103978",
"created_at": "2022-09-04T14:48:07.821947Z",
"structure_string": "Tb10 Ir4\n1.0\n0.000000 6.523912 0.000000\n-0.006246 0.000000 7.204962\n7.901150 -3.261956 -0.929223\nTb Ir\n10 4\ndirect\n0.971234 0.917696 0.182622 Tb\n0.788612 0.582304 0.817378 Tb\n0.028766 0.082304 0.817378 Tb\n0.211388 0.417696 0.182622 Tb\n0.653714 0.818112 0.440885 Tb\n0.212829 0.681888 0.559115 Tb\n0.346286 0.181888 0.559115 Tb\n0.787171 0.318112 0.440885 Tb\n0.428557 0.750000 0.000000 Tb\n0.571443 0.250000 0.000000 Tb\n0.825835 0.573000 0.220369 Ir\n0.605466 0.927000 0.779631 Ir\n0.174165 0.427000 0.779631 Ir\n0.394534 0.073000 0.220369 Ir\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Tb",
"Ir"
],
"chemical_system": "Ir-Tb",
"density": 10.544584213272753,
"density_atomic": 0.03770007549395811,
"volume": 371.35204151630063,
"volume_molar": 15.973816182318044,
"formula_full": "Tb10 Ir4",
"formula_reduced": "Tb5Ir2",
"formula_anonymous": "A2B5",
"energy": -90.672686,
"energy_per_atom": -6.476620428571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.672686,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0084649,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.996000Z",
"spacegroup": 15
}
]
}