HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=80",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=78",
"results": [
{
"id": "mp-585332",
"created_at": "2022-09-04T14:45:33.837261Z",
"structure_string": "Li2 Mo8 P14 O48\n1.0\n10.578899 0.000000 0.000000\n-2.723776 10.247207 0.000000\n-4.080229 -4.697969 9.171452\nLi Mo P O\n2 8 14 48\ndirect\n0.622326 0.251552 0.647743 Li\n0.377674 0.748448 0.352257 Li\n0.501288 0.901491 0.745899 Mo\n0.002866 0.381952 0.075573 Mo\n0.509676 0.661477 0.886279 Mo\n0.016653 0.175210 0.587644 Mo\n0.997134 0.618048 0.924427 Mo\n0.498712 0.098509 0.254101 Mo\n0.983347 0.824790 0.412356 Mo\n0.490324 0.338523 0.113721 Mo\n0.251145 0.464420 0.952273 P\n0.262668 0.039012 0.756297 P\n0.798120 0.055941 0.734598 P\n0.264286 0.824621 0.876246 P\n0.737332 0.960988 0.243703 P\n0.195407 0.625742 0.433063 P\n0.804593 0.374258 0.566937 P\n0.735714 0.175379 0.123754 P\n0.255223 0.394089 0.517216 P\n0.232687 0.220797 0.232082 P\n0.201880 0.944059 0.265402 P\n0.744777 0.605911 0.482784 P\n0.748855 0.535580 0.047727 P\n0.767313 0.779203 0.767918 P\n0.908169 0.311849 0.535651 O\n0.374943 0.010871 0.345856 O\n0.878616 0.973723 0.369341 O\n0.852100 0.742024 0.500131 O\n0.144405 0.931780 0.368338 O\n0.635688 0.778006 0.797257 O\n0.130491 0.692313 0.835347 O\n0.871852 0.499684 0.009568 O\n0.630131 0.220767 0.181716 O\n0.128148 0.500316 0.990432 O\n0.147900 0.257976 0.499869 O\n0.360454 0.600052 0.962627 O\n0.807506 0.100986 0.221317 O\n0.635761 0.268988 0.474830 O\n0.364312 0.221994 0.202743 O\n0.687411 0.660216 0.599219 O\n0.847427 0.935545 0.782677 O\n0.855595 0.068220 0.631662 O\n0.393577 0.492974 0.662035 O\n0.834011 0.515892 0.536071 O\n0.606423 0.507026 0.337965 O\n0.119084 0.253122 0.135612 O\n0.138479 0.804603 0.128565 O\n0.152573 0.064455 0.217323 O\n0.354615 0.936382 0.034564 O\n0.645385 0.063618 0.965436 O\n0.169545 0.574035 0.276184 O\n0.662434 0.568046 0.923886 O\n0.369869 0.779233 0.818284 O\n0.364239 0.731012 0.525170 O\n0.830315 0.663145 0.200083 O\n0.830455 0.425965 0.723816 O\n0.121384 0.026277 0.630659 O\n0.337566 0.431954 0.076114 O\n0.169685 0.336855 0.799917 O\n0.625057 0.989129 0.654144 O\n0.667721 0.825813 0.102404 O\n0.312589 0.339784 0.400781 O\n0.332279 0.174187 0.897596 O\n0.861521 0.195397 0.871435 O\n0.639546 0.399948 0.037373 O\n0.370622 0.015549 0.699504 O\n0.165989 0.484108 0.463929 O\n0.880916 0.746878 0.864388 O\n0.629378 0.984451 0.300496 O\n0.869509 0.307687 0.164653 O\n0.091831 0.688151 0.464349 O\n0.192494 0.899014 0.778683 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 3.3119900182024757,
"density_atomic": 0.0724183155387441,
"volume": 994.2236223580719,
"volume_molar": 8.315770278829714,
"formula_full": "Li2 Mo8 P14 O48",
"formula_reduced": "LiMo4P7O24",
"formula_anonymous": "AB4C7D24",
"energy": -582.77999858,
"energy_per_atom": -8.094166646944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -524.18799858,
"band_gap": 3.4073,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.941000Z",
"spacegroup": 2
},
{
"id": "mp-542150",
"created_at": "2022-09-04T14:45:33.852929Z",
"structure_string": "Fe4 Mo8 O14\n1.0\n3.158522 9.461173 0.000000\n-3.158522 9.461173 0.000000\n0.000000 2.022788 5.901908\nFe Mo O\n4 8 14\ndirect\n0.307084 0.307084 0.940836 Fe\n0.692916 0.692916 0.059164 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.874791 0.874791 0.636198 Mo\n0.874245 0.874245 0.117926 Mo\n0.125209 0.125209 0.363802 Mo\n0.125755 0.125755 0.882074 Mo\n0.256503 0.742239 0.251354 Mo\n0.743497 0.257761 0.748646 Mo\n0.257761 0.743497 0.748646 Mo\n0.742239 0.256503 0.251354 Mo\n0.242261 0.242261 0.731837 O\n0.758731 0.758731 0.728848 O\n0.757739 0.757739 0.268163 O\n0.241269 0.241269 0.271152 O\n0.668147 0.092881 0.378837 O\n0.331853 0.907119 0.621163 O\n0.907119 0.331853 0.621163 O\n0.092881 0.668147 0.378837 O\n0.879695 0.362314 0.139284 O\n0.120305 0.637686 0.860716 O\n0.637686 0.120305 0.860716 O\n0.362314 0.879695 0.139284 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-O",
"density": 5.719200285669999,
"density_atomic": 0.07370925589886554,
"volume": 352.7372469432318,
"volume_molar": 8.170128278411623,
"formula_full": "Fe4 Mo8 O14",
"formula_reduced": "Fe2Mo4O7",
"formula_anonymous": "A2B4C7",
"energy": -222.84812788,
"energy_per_atom": -8.571081841538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.59012788,
"band_gap": 0.0638000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.513000Z",
"spacegroup": 12
},
{
"id": "mp-973335",
"created_at": "2022-09-04T14:45:33.915181Z",
"structure_string": "Hg4 H12 C2 N6 Cl10\n1.0\n2.040145 -7.815742 0.000000\n2.040145 7.815742 0.000000\n0.000000 0.000000 18.540151\nHg H C N Cl\n4 12 2 6 10\ndirect\n0.987120 0.719471 0.962340 Hg\n0.012880 0.280529 0.462340 Hg\n0.719471 0.987120 0.037660 Hg\n0.280529 0.012880 0.537660 Hg\n0.428778 0.413601 0.186821 H\n0.571222 0.586399 0.686821 H\n0.413601 0.428778 0.813179 H\n0.586399 0.571222 0.313179 H\n0.665375 0.197509 0.206156 H\n0.334625 0.802491 0.706156 H\n0.197509 0.665375 0.793844 H\n0.802491 0.334625 0.293844 H\n0.365045 0.160998 0.152590 H\n0.634955 0.839002 0.652590 H\n0.160998 0.365045 0.847410 H\n0.839002 0.634955 0.347410 H\n0.613520 0.386480 0.250000 C\n0.386480 0.613520 0.750000 C\n0.699294 0.300706 0.250000 N\n0.300706 0.699294 0.750000 N\n0.440442 0.299080 0.194398 N\n0.559558 0.700920 0.694398 N\n0.299080 0.440442 0.805602 N\n0.700920 0.559558 0.305602 N\n0.355712 0.355712 0.000000 Cl\n0.644288 0.644288 0.500000 Cl\n0.081698 0.683246 0.078037 Cl\n0.918302 0.316754 0.578037 Cl\n0.683246 0.081698 0.921963 Cl\n0.316754 0.918302 0.421963 Cl\n0.945338 0.721873 0.836504 Cl\n0.054662 0.278127 0.336504 Cl\n0.721873 0.945338 0.163496 Cl\n0.278127 0.054662 0.663496 Cl\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Hg",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Hg-N",
"density": 3.586587455794189,
"density_atomic": 0.057504840659133714,
"volume": 591.2545728374199,
"volume_molar": 10.472406654766516,
"formula_full": "Hg4 H12 C2 N6 Cl10",
"formula_reduced": "Hg2H6CN3Cl5",
"formula_anonymous": "AB2C3D5E6",
"energy": -153.78248901,
"energy_per_atom": -4.523014382647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.47648901,
"band_gap": 2.442,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017076,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.760000Z",
"spacegroup": 20
},
{
"id": "mp-18889",
"created_at": "2022-09-04T14:45:33.625873Z",
"structure_string": "V2 Ag6 O8\n1.0\n2.551352 5.254605 0.000000\n-2.551352 5.254605 0.000000\n0.000000 4.569467 9.227505\nV Ag O\n2 6 8\ndirect\n0.448083 0.551917 0.750000 V\n0.551917 0.448083 0.250000 V\n0.784833 0.699294 0.902625 Ag\n0.699294 0.784833 0.402625 Ag\n0.215167 0.300706 0.097375 Ag\n0.300706 0.215167 0.597375 Ag\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.633677 0.135206 0.206522 O\n0.864794 0.366323 0.293478 O\n0.366323 0.864794 0.793478 O\n0.135206 0.633677 0.706522 O\n0.555286 0.251043 0.897110 O\n0.444714 0.748957 0.102890 O\n0.748957 0.444714 0.602890 O\n0.251043 0.555286 0.397110 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"Ag",
"O"
],
"chemical_system": "Ag-O-V",
"density": 5.886636640687249,
"density_atomic": 0.06466886554830084,
"volume": 247.4142675048116,
"volume_molar": 9.312272155914185,
"formula_full": "V2 Ag6 O8",
"formula_reduced": "VAg3O4",
"formula_anonymous": "AB3C4",
"energy": -94.68193322,
"energy_per_atom": -5.91762082625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.78593322,
"band_gap": 0.8996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063756,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.398000Z",
"spacegroup": 15
},
{
"id": "mp-1179506",
"created_at": "2022-09-04T14:45:33.632255Z",
"structure_string": "Ta4 Sb4 O16\n1.0\n11.025732 0.000000 0.000000\n0.000000 6.968222 0.000000\n0.000000 0.000000 6.093813\nTa Sb O\n4 4 16\ndirect\n0.000000 0.499835 0.250000 Ta\n0.000000 0.500165 0.750000 Ta\n0.500000 0.999835 0.750000 Ta\n0.500000 0.000165 0.250000 Ta\n0.004213 0.000000 0.000000 Sb\n0.995787 0.000000 0.500000 Sb\n0.495787 0.500000 0.500000 Sb\n0.504213 0.500000 0.000000 Sb\n0.492283 0.185265 0.500470 O\n0.507717 0.814735 0.000470 O\n0.007717 0.685265 0.000470 O\n0.992283 0.314735 0.500470 O\n0.381520 0.499506 0.243946 O\n0.618480 0.500494 0.743946 O\n0.118480 0.999506 0.743946 O\n0.881520 0.000494 0.243946 O\n0.007717 0.314735 0.999530 O\n0.992283 0.685265 0.499530 O\n0.492283 0.814735 0.499530 O\n0.507717 0.185265 0.999530 O\n0.118480 0.000494 0.256054 O\n0.881520 0.999506 0.756054 O\n0.381520 0.500494 0.756054 O\n0.618480 0.499506 0.256054 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ta",
"Sb",
"O"
],
"chemical_system": "O-Sb-Ta",
"density": 5.20245048612374,
"density_atomic": 0.05126166503188532,
"volume": 468.18611890721337,
"volume_molar": 11.747844624738901,
"formula_full": "Ta4 Sb4 O16",
"formula_reduced": "TaSbO4",
"formula_anonymous": "ABC4",
"energy": -186.83392723,
"energy_per_atom": -7.784746967916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.84192723,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.993581,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.424000Z",
"spacegroup": 63
},
{
"id": "mp-1219303",
"created_at": "2022-09-04T14:45:33.643164Z",
"structure_string": "Si6 Ag20 S22\n1.0\n6.503028 0.000000 0.000000\n2.555239 12.245484 0.000000\n2.417123 4.431122 12.601792\nSi Ag S\n6 20 22\ndirect\n0.303291 0.824834 0.937315 Si\n0.696709 0.175166 0.062685 Si\n0.012404 0.789084 0.539333 Si\n0.987596 0.210916 0.460667 Si\n0.202137 0.487769 0.699431 Si\n0.797863 0.512231 0.300569 Si\n0.553773 0.688516 0.470884 Ag\n0.446227 0.311484 0.529116 Ag\n0.806960 0.027595 0.882737 Ag\n0.193040 0.972405 0.117263 Ag\n0.482766 0.735246 0.685125 Ag\n0.517234 0.264754 0.314875 Ag\n0.857842 0.722277 0.821766 Ag\n0.142158 0.277723 0.178234 Ag\n0.203976 0.637067 0.368358 Ag\n0.796024 0.362933 0.631642 Ag\n0.772593 0.827334 0.121030 Ag\n0.227407 0.172666 0.878970 Ag\n0.644841 0.962407 0.658667 Ag\n0.355159 0.037593 0.341333 Ag\n0.251062 0.598176 0.163845 Ag\n0.748938 0.401824 0.836155 Ag\n0.853247 0.972204 0.312144 Ag\n0.146753 0.027796 0.687856 Ag\n0.675406 0.534006 0.038249 Ag\n0.324594 0.465994 0.961751 Ag\n0.519168 0.526659 0.665385 S\n0.480832 0.473341 0.334615 S\n0.039623 0.502840 0.847464 S\n0.960377 0.497160 0.152536 S\n0.690219 0.863044 0.517049 S\n0.309781 0.136956 0.482951 S\n0.970046 0.824343 0.942274 S\n0.029954 0.175657 0.057726 S\n0.384267 0.791487 0.092929 S\n0.615733 0.208513 0.907071 S\n0.207421 0.839318 0.389395 S\n0.792579 0.160682 0.610605 S\n0.096983 0.829898 0.663049 S\n0.903017 0.170102 0.336951 S\n0.396521 0.984358 0.825178 S\n0.603479 0.015642 0.174822 S\n0.182357 0.322985 0.692003 S\n0.817643 0.677015 0.307997 S\n0.017475 0.602799 0.572894 S\n0.982525 0.397201 0.427106 S\n0.476917 0.679952 0.888368 S\n0.523083 0.320048 0.111632 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Si",
"Ag",
"S"
],
"chemical_system": "Ag-S-Si",
"density": 5.015972348171531,
"density_atomic": 0.04783186902187691,
"volume": 1003.5150409457384,
"volume_molar": 12.590226731984167,
"formula_full": "Si6 Ag20 S22",
"formula_reduced": "Si3Ag10S11",
"formula_anonymous": "A3B10C11",
"energy": -205.39537424,
"energy_per_atom": -4.279070296666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.32937424,
"band_gap": 1.2759000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.547000Z",
"spacegroup": 2
},
{
"id": "mp-1101756",
"created_at": "2022-09-04T14:45:33.765063Z",
"structure_string": "Ti2 Si2 O8\n1.0\n-3.163904 3.163904 -2.973133\n3.163904 -3.163904 -2.973133\n-3.163904 -3.163904 2.973133\nTi Si O\n2 2 8\ndirect\n0.875000 0.125000 0.250000 Ti\n0.125000 0.875000 0.750000 Ti\n0.625000 0.375000 0.750000 Si\n0.375000 0.625000 0.250000 Si\n0.632900 0.191315 0.941585 O\n0.191315 0.632900 0.441585 O\n0.191315 0.249730 0.058415 O\n0.249730 0.191315 0.558415 O\n0.367100 0.808685 0.058415 O\n0.808685 0.367100 0.558415 O\n0.808685 0.750270 0.941585 O\n0.750270 0.808685 0.441585 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ti",
"Si",
"O"
],
"chemical_system": "O-Si-Ti",
"density": 3.904193935145576,
"density_atomic": 0.10079995129654104,
"volume": 119.04767656779394,
"volume_molar": 5.974348878685072,
"formula_full": "Ti2 Si2 O8",
"formula_reduced": "TiSiO4",
"formula_anonymous": "ABC4",
"energy": -104.99651738,
"energy_per_atom": -8.749709781666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.50051738,
"band_gap": 2.5918000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.169000Z",
"spacegroup": 141
},
{
"id": "mp-1238852",
"created_at": "2022-09-04T14:45:33.844455Z",
"structure_string": "Ti2 Cr2 Ag2 S8\n1.0\n3.631701 6.289976 0.000000\n-3.631701 6.289976 0.000000\n0.000000 4.300949 5.980275\nTi Cr Ag S\n2 2 2 8\ndirect\n0.518609 0.966972 0.013254 Ti\n0.033028 0.481391 0.986746 Ti\n0.495002 0.504998 0.000000 Cr\n0.493746 0.506254 0.500000 Cr\n0.864076 0.893190 0.373222 Ag\n0.106810 0.135924 0.626778 Ag\n0.743969 0.731109 0.241530 S\n0.266181 0.258345 0.213971 S\n0.693833 0.273892 0.765580 S\n0.265398 0.716935 0.759025 S\n0.283065 0.734602 0.240975 S\n0.726108 0.306167 0.234420 S\n0.268891 0.256031 0.758470 S\n0.741655 0.733819 0.786029 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ti",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Ti",
"density": 4.084105012517188,
"density_atomic": 0.051241025260921086,
"volume": 273.218576886616,
"volume_molar": 11.752576630414888,
"formula_full": "Ti2 Cr2 Ag2 S8",
"formula_reduced": "TiCrAgS4",
"formula_anonymous": "ABCD4",
"energy": -89.33996284,
"energy_per_atom": -6.381425917142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.31596284,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0002481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.090000Z",
"spacegroup": 5
},
{
"id": "mp-17965",
"created_at": "2022-09-04T14:45:33.865728Z",
"structure_string": "K8 Ga8 Te16\n1.0\n5.990680 5.990133 0.000000\n-5.990680 5.990133 0.000000\n0.000000 2.979853 16.653870\nK Ga Te\n8 8 16\ndirect\n0.345637 0.220747 0.618526 K\n0.779253 0.654363 0.881474 K\n0.654363 0.779253 0.381474 K\n0.220747 0.345637 0.118526 K\n0.778521 0.150699 0.892686 K\n0.849301 0.221479 0.607314 K\n0.221479 0.849301 0.107314 K\n0.150699 0.778521 0.392686 K\n0.581960 0.709234 0.663669 Ga\n0.290766 0.418040 0.836331 Ga\n0.418040 0.290766 0.336331 Ga\n0.709234 0.581960 0.163669 Ga\n0.290688 0.913231 0.837328 Ga\n0.086769 0.709312 0.662672 Ga\n0.709312 0.086769 0.162672 Ga\n0.913231 0.290688 0.337328 Ga\n0.359740 0.732907 0.565062 Te\n0.267093 0.640260 0.934938 Te\n0.640260 0.267093 0.434938 Te\n0.732907 0.359740 0.065062 Te\n0.573865 0.949053 0.750485 Te\n0.050947 0.426135 0.749515 Te\n0.426135 0.050947 0.249515 Te\n0.949053 0.573865 0.250485 Te\n0.265271 0.142685 0.933116 Te\n0.857315 0.734729 0.566884 Te\n0.734729 0.857315 0.066884 Te\n0.142685 0.265271 0.433116 Te\n0.051529 0.948471 0.750000 Te\n0.948471 0.051529 0.250000 Te\n0.574361 0.425639 0.750000 Te\n0.425639 0.574361 0.250000 Te\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Ga",
"Te"
],
"chemical_system": "Ga-K-Te",
"density": 4.045834634152348,
"density_atomic": 0.026772703319249094,
"volume": 1195.247249350146,
"volume_molar": 22.493584933091864,
"formula_full": "K8 Ga8 Te16",
"formula_reduced": "KGaTe2",
"formula_anonymous": "ABC2",
"energy": -112.4783668,
"energy_per_atom": -3.5149489625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.7263668,
"band_gap": 1.2481,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000347,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.982000Z",
"spacegroup": 15
},
{
"id": "mp-1079133",
"created_at": "2022-09-04T14:45:33.908961Z",
"structure_string": "Lu2 Zn2 Sn4\n1.0\n4.327915 0.000000 0.000000\n0.000000 4.327915 0.000000\n0.000000 0.000000 9.745294\nLu Zn Sn\n2 2 4\ndirect\n0.000000 0.500000 0.750763 Lu\n0.500000 0.000000 0.249237 Lu\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.310003 Sn\n0.500000 0.000000 0.689997 Sn\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Lu",
"Zn",
"Sn"
],
"chemical_system": "Lu-Sn-Zn",
"density": 8.692990635661694,
"density_atomic": 0.04382658142923572,
"volume": 182.5376230385923,
"volume_molar": 13.74084074917777,
"formula_full": "Lu2 Zn2 Sn4",
"formula_reduced": "LuZnSn2",
"formula_anonymous": "ABC2",
"energy": -30.60032375,
"energy_per_atom": -3.82504046875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.60032375,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0584578,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.824000Z",
"spacegroup": 129
},
{
"id": "mp-1235887",
"created_at": "2022-09-04T14:45:33.979745Z",
"structure_string": "Li1 Al4 Tl4 O12\n1.0\n5.311157 -0.008637 -0.108127\n-0.008561 5.430498 -0.038431\n-0.159155 -0.054894 7.879503\nLi Al Tl O\n1 4 4 12\ndirect\n0.353988 0.395568 0.429362 Li\n0.020847 0.499623 0.003554 Al\n0.956436 0.499337 0.526764 Al\n0.509776 0.015369 0.994378 Al\n0.500038 0.974558 0.508009 Al\n0.010357 0.964260 0.761186 Tl\n0.487494 0.461510 0.762385 Tl\n0.549622 0.573897 0.207722 Tl\n0.990599 0.043348 0.265561 Tl\n0.110718 0.461397 0.244336 O\n0.177957 0.189478 0.550778 O\n0.229771 0.225089 0.943268 O\n0.303717 0.721529 0.954958 O\n0.282752 0.688478 0.555594 O\n0.410744 0.977987 0.255193 O\n0.590710 0.025030 0.748596 O\n0.727020 0.292486 0.038361 O\n0.685434 0.291498 0.461949 O\n0.812651 0.806909 0.047526 O\n0.783924 0.781962 0.455149 O\n0.905443 0.535687 0.760373 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"Al",
"Tl",
"O"
],
"chemical_system": "Al-Li-O-Tl",
"density": 8.219417197648292,
"density_atomic": 0.09244704400849524,
"volume": 227.157073816987,
"volume_molar": 6.514151776931459,
"formula_full": "Li1 Al4 Tl4 O12",
"formula_reduced": "LiAl4Tl4O12",
"formula_anonymous": "AB4C4D12",
"energy": -129.31883650999998,
"energy_per_atom": -6.158039833809523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.07483651,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.351000Z",
"spacegroup": 1
},
{
"id": "mp-1234770",
"created_at": "2022-09-04T14:45:33.685180Z",
"structure_string": "Ba10 Mg1 Mn6 O24 F2\n1.0\n0.000000 0.000000 -8.166605\n-5.385319 -9.318799 0.000000\n-5.116043 9.163617 0.000000\nBa Mg Mn O F\n10 1 6 24 2\ndirect\n0.545871 0.603253 0.291419 Ba\n0.005217 0.345463 0.658923 Ba\n0.494783 0.345463 0.658923 Ba\n0.954129 0.603253 0.291419 Ba\n0.750000 0.190951 0.972147 Ba\n0.750000 0.989571 0.234409 Ba\n0.750000 0.766673 0.773237 Ba\n0.250000 0.726381 0.995115 Ba\n0.250000 0.010094 0.771846 Ba\n0.250000 0.258319 0.237223 Ba\n0.250000 0.768308 0.384166 Mg\n0.750000 0.967804 0.593675 Mn\n0.750000 0.380953 0.369733 Mn\n0.750000 0.606574 0.007688 Mn\n0.250000 0.061872 0.401430 Mn\n0.250000 0.612444 0.628599 Mn\n0.250000 0.383586 0.993772 Mn\n0.750000 0.149405 0.653077 O\n0.750000 0.293609 0.465763 O\n0.750000 0.521917 0.818544 O\n0.250000 0.874747 0.290732 O\n0.250000 0.732827 0.539231 O\n0.250000 0.569060 0.200059 O\n0.750000 0.850837 0.401642 O\n0.750000 0.567646 0.475511 O\n0.750000 0.483884 0.069766 O\n0.250000 0.114513 0.585881 O\n0.250000 0.417956 0.523308 O\n0.250000 0.446837 0.868723 O\n0.584104 0.930799 0.670409 O\n0.582760 0.340239 0.255153 O\n0.581394 0.713637 0.085448 O\n0.079336 0.120663 0.355426 O\n0.077550 0.651718 0.744917 O\n0.085314 0.267828 0.970745 O\n0.420664 0.120663 0.355426 O\n0.422450 0.651718 0.744917 O\n0.414686 0.267828 0.970745 O\n0.915896 0.930799 0.670409 O\n0.917240 0.340239 0.255153 O\n0.918606 0.713637 0.085448 O\n0.572708 0.987392 0.008671 F\n0.927292 0.987392 0.008671 F\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"Mn",
"O",
"F"
],
"chemical_system": "Ba-F-Mg-Mn-O",
"density": 4.504023225156523,
"density_atomic": 0.05426827810565865,
"volume": 792.3597634013804,
"volume_molar": 11.096981459914906,
"formula_full": "Ba10 Mg1 Mn6 O24 F2",
"formula_reduced": "Ba10MgMn6(O12F)2",
"formula_anonymous": "AB2C6D10E24",
"energy": -303.71073296000003,
"energy_per_atom": -7.0630403013953496,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.29073296,
"band_gap": 0.9372999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.410000Z",
"spacegroup": 6
}
]
}