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=is_gap_direct&page=12185",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12183",
"results": [
{
"id": "mp-766163",
"created_at": "2022-09-04T14:48:13.733919Z",
"structure_string": "Ti1 Sn9 O20\n1.0\n3.403510 7.285317 0.000000\n-3.403510 7.285317 0.000000\n0.000000 0.339914 7.527714\nTi Sn O\n1 9 20\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Sn\n0.197768 0.197768 0.801307 Sn\n0.399311 0.399311 0.599499 Sn\n0.598624 0.598624 0.901702 Sn\n0.199314 0.199314 0.298237 Sn\n0.800686 0.800686 0.701763 Sn\n0.401376 0.401376 0.098298 Sn\n0.600689 0.600689 0.400501 Sn\n0.802232 0.802232 0.198693 Sn\n0.298818 0.701182 0.000000 O\n0.093666 0.705554 0.597085 O\n0.701182 0.298818 0.000000 O\n0.337977 0.337977 0.855034 O\n0.056582 0.056582 0.754371 O\n0.867664 0.867664 0.943556 O\n0.260126 0.260126 0.545071 O\n0.461648 0.461648 0.344303 O\n0.705554 0.093666 0.597085 O\n0.506021 0.893624 0.801871 O\n0.106376 0.493979 0.198129 O\n0.294446 0.906334 0.402915 O\n0.893624 0.506021 0.801871 O\n0.493979 0.106376 0.198129 O\n0.538352 0.538352 0.655697 O\n0.132336 0.132336 0.056444 O\n0.739874 0.739874 0.454929 O\n0.943418 0.943418 0.245629 O\n0.662023 0.662023 0.144966 O\n0.906334 0.294446 0.402915 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ti",
"Sn",
"O"
],
"chemical_system": "O-Sn-Ti",
"density": 6.38864912172785,
"density_atomic": 0.08036235661170146,
"volume": 373.30911218738123,
"volume_molar": 7.493733401943471,
"formula_full": "Ti1 Sn9 O20",
"formula_reduced": "TiSn9O20",
"formula_anonymous": "AB9C20",
"energy": -209.93386054,
"energy_per_atom": -6.997795351333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.19386054,
"band_gap": 1.1262999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.082000Z",
"spacegroup": 12
},
{
"id": "mp-1221280",
"created_at": "2022-09-04T14:48:11.816982Z",
"structure_string": "Na6 Sc4 P6 O24\n1.0\n4.528588 7.816149 0.000000\n-4.528588 7.816149 0.000000\n0.000000 5.198533 7.467855\nNa Sc P O\n6 4 6 24\ndirect\n0.748576 0.888261 0.750902 Na\n0.111739 0.251424 0.749098 Na\n0.251424 0.111739 0.249098 Na\n0.888261 0.748576 0.250902 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.646791 0.157581 0.054562 Sc\n0.157581 0.646791 0.554562 Sc\n0.353209 0.842419 0.945438 Sc\n0.842419 0.353209 0.445438 Sc\n0.045664 0.954336 0.750000 P\n0.750958 0.549230 0.745238 P\n0.450770 0.249042 0.754762 P\n0.249042 0.450770 0.254762 P\n0.549230 0.750958 0.245238 P\n0.954336 0.045664 0.250000 P\n0.881088 0.986092 0.919616 O\n0.717820 0.381543 0.909073 O\n0.480569 0.207927 0.926354 O\n0.207927 0.480569 0.426354 O\n0.381543 0.717820 0.409073 O\n0.986092 0.881088 0.419616 O\n0.118912 0.013908 0.080384 O\n0.282180 0.618457 0.090927 O\n0.519431 0.792073 0.073646 O\n0.792073 0.519431 0.573646 O\n0.618457 0.282180 0.590927 O\n0.013908 0.118912 0.580384 O\n0.780724 0.060767 0.240090 O\n0.408945 0.272414 0.242409 O\n0.567885 0.916703 0.239828 O\n0.916703 0.567885 0.739828 O\n0.272414 0.408945 0.742409 O\n0.060767 0.780724 0.740090 O\n0.219276 0.939233 0.759910 O\n0.591055 0.727586 0.757591 O\n0.432115 0.083297 0.760172 O\n0.083297 0.432115 0.260172 O\n0.727586 0.591055 0.257591 O\n0.939233 0.219276 0.259910 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Sc",
"P",
"O"
],
"chemical_system": "Na-O-P-Sc",
"density": 2.7879192946032836,
"density_atomic": 0.07566211509505655,
"volume": 528.6661620514682,
"volume_molar": 7.959255107307279,
"formula_full": "Na6 Sc4 P6 O24",
"formula_reduced": "Na3Sc2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -307.21739832,
"energy_per_atom": -7.680434957999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.72939832,
"band_gap": 4.5814,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.880000Z",
"spacegroup": 15
},
{
"id": "mp-1202998",
"created_at": "2022-09-04T14:48:14.730521Z",
"structure_string": "K4 Cd1 P6 O20\n1.0\n7.174026 0.000000 0.000000\n-0.687309 7.761757 0.000000\n-2.152304 -2.109311 8.682075\nK Cd P O\n4 1 6 20\ndirect\n0.263900 0.253404 0.528605 K\n0.736100 0.746596 0.471395 K\n0.285751 0.497220 0.115885 K\n0.714249 0.502780 0.884115 K\n0.000000 0.000000 0.000000 Cd\n0.480582 0.029134 0.226911 P\n0.519418 0.970866 0.773089 P\n0.774165 0.263538 0.506624 P\n0.225835 0.736462 0.493376 P\n0.770518 0.303506 0.194693 P\n0.229482 0.696494 0.805307 P\n0.283631 0.088481 0.188593 O\n0.716369 0.911519 0.811407 O\n0.498732 0.836172 0.204346 O\n0.501268 0.163828 0.795654 O\n0.906170 0.159088 0.594488 O\n0.093830 0.840912 0.405512 O\n0.713546 0.429637 0.584172 O\n0.286454 0.570363 0.415828 O\n0.919012 0.277906 0.102473 O\n0.080988 0.722094 0.897527 O\n0.665864 0.460685 0.191779 O\n0.334136 0.539315 0.808221 O\n0.576264 0.129231 0.406906 O\n0.423736 0.870769 0.593094 O\n0.875514 0.299837 0.371111 O\n0.124486 0.700163 0.628889 O\n0.621080 0.119421 0.140848 O\n0.378920 0.880579 0.859152 O\n0.127756 0.183216 0.866675 O\n0.872244 0.816784 0.133325 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"K",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-K-O-P",
"density": 2.6607223873345407,
"density_atomic": 0.06412319780370293,
"volume": 483.4443861470964,
"volume_molar": 9.391516590353577,
"formula_full": "K4 Cd1 P6 O20",
"formula_reduced": "K4Cd(P3O10)2",
"formula_anonymous": "AB4C6D20",
"energy": -207.90235405,
"energy_per_atom": -6.706527550000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.16235405,
"band_gap": 0.215,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0033489,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:44.221000Z",
"spacegroup": 2
},
{
"id": "mp-753774",
"created_at": "2022-09-04T14:48:11.833117Z",
"structure_string": "K1 Tm1 O2\n1.0\n6.316339 -1.711849 0.000000\n6.316339 1.711849 0.000000\n5.852395 0.000000 2.928488\nK Tm O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Tm\n0.227713 0.227713 0.227713 O\n0.772287 0.772287 0.772287 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Tm",
"O"
],
"chemical_system": "K-O-Tm",
"density": 6.2937960310961225,
"density_atomic": 0.06316196937322612,
"volume": 63.32924764210361,
"volume_molar": 9.534441088141152,
"formula_full": "K1 Tm1 O2",
"formula_reduced": "KTmO2",
"formula_anonymous": "ABC2",
"energy": -28.14394454,
"energy_per_atom": -7.035986135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.76994454,
"band_gap": 3.9715,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.387000Z",
"spacegroup": 166
},
{
"id": "mp-1221002",
"created_at": "2022-09-04T14:48:14.307095Z",
"structure_string": "Na7 Mn4 Fe8 P12 O48\n1.0\n6.348906 6.852912 0.000000\n-6.348906 6.852912 0.000000\n0.000000 5.907472 10.543697\nNa Mn Fe P O\n7 4 8 12 48\ndirect\n0.249299 0.001196 0.874160 Na\n0.750279 0.499413 0.376366 Na\n0.998804 0.750701 0.125840 Na\n0.500587 0.249721 0.623634 Na\n0.110262 0.889738 0.500000 Na\n0.878502 0.605424 0.758082 Na\n0.394576 0.121498 0.241918 Na\n0.888990 0.111010 0.000000 Mn\n0.393659 0.606341 0.500000 Mn\n0.603757 0.891821 0.748896 Mn\n0.108179 0.396243 0.251104 Mn\n0.224732 0.661179 0.778204 Fe\n0.725156 0.156860 0.281410 Fe\n0.338821 0.775268 0.221796 Fe\n0.843140 0.274844 0.718590 Fe\n0.283028 0.341947 0.969682 Fe\n0.772914 0.839774 0.470827 Fe\n0.160226 0.227086 0.529173 Fe\n0.658053 0.716972 0.030318 Fe\n0.079005 0.047788 0.197751 P\n0.580368 0.541261 0.701922 P\n0.952212 0.920995 0.802249 P\n0.458739 0.419632 0.298078 P\n0.421318 0.956831 0.545091 P\n0.921735 0.455556 0.052735 P\n0.544444 0.078265 0.947265 P\n0.043169 0.578682 0.454909 P\n0.340154 0.659846 0.000000 P\n0.840824 0.159176 0.500000 P\n0.159924 0.340609 0.751729 P\n0.659391 0.840076 0.248271 P\n0.989890 0.934175 0.912306 O\n0.488376 0.437585 0.410008 O\n0.065825 0.010110 0.087694 O\n0.562415 0.511624 0.589992 O\n0.509707 0.064356 0.836130 O\n0.008737 0.564780 0.343377 O\n0.435220 0.991263 0.656623 O\n0.935644 0.490293 0.163870 O\n0.054729 0.809116 0.741800 O\n0.562989 0.299321 0.251148 O\n0.190884 0.945271 0.258200 O\n0.700679 0.437011 0.748852 O\n0.437178 0.189357 0.004913 O\n0.945888 0.693408 0.511841 O\n0.306592 0.054112 0.488159 O\n0.810643 0.562822 0.995087 O\n0.861708 0.284109 0.098246 O\n0.365393 0.783443 0.590648 O\n0.715891 0.138292 0.901754 O\n0.216557 0.634607 0.409352 O\n0.635649 0.709939 0.666684 O\n0.142675 0.219201 0.151004 O\n0.780799 0.857325 0.848996 O\n0.290061 0.364351 0.333316 O\n0.916154 0.028345 0.301520 O\n0.418227 0.508581 0.811097 O\n0.971655 0.083846 0.698480 O\n0.491419 0.581773 0.188903 O\n0.584060 0.986349 0.437854 O\n0.083666 0.480047 0.945614 O\n0.519953 0.916334 0.054386 O\n0.013651 0.415940 0.562146 O\n0.272433 0.739814 0.895032 O\n0.765418 0.237034 0.398799 O\n0.260186 0.727567 0.104968 O\n0.762966 0.234582 0.601201 O\n0.227556 0.263258 0.857969 O\n0.731794 0.759844 0.348586 O\n0.240156 0.268206 0.651414 O\n0.736742 0.772444 0.142031 O\n0.193239 0.518946 0.689890 O\n0.695481 0.019061 0.187088 O\n0.980939 0.304519 0.812912 O\n0.481054 0.806761 0.310110 O\n0.301386 0.482554 0.060645 O\n0.804750 0.982409 0.564860 O\n0.517446 0.698614 0.939355 O\n0.017591 0.195250 0.435140 O\n",
"nsites": 79,
"nelements": 5,
"elements": [
"Na",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-Na-O-P",
"density": 3.5602286343121454,
"density_atomic": 0.0861053480784555,
"volume": 917.4807577343348,
"volume_molar": 6.993921857807119,
"formula_full": "Na7 Mn4 Fe8 P12 O48",
"formula_reduced": "Na7Mn4Fe8(PO4)12",
"formula_anonymous": "A4B7C8D12E48",
"energy": -609.92503207,
"energy_per_atom": -7.720570026202532,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.22903207,
"band_gap": 0.0236,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 56.9889466,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.296000Z",
"spacegroup": 5
},
{
"id": "mp-12729",
"created_at": "2022-09-04T14:48:13.725723Z",
"structure_string": "Ba2 Tm1 Ru1 O6\n1.0\n0.000000 4.194047 4.194047\n4.194047 0.000000 4.194047\n4.194047 4.194047 0.000000\nBa Tm Ru O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Ru\n0.762939 0.237061 0.762939 O\n0.237061 0.237061 0.762939 O\n0.762939 0.762939 0.237061 O\n0.762939 0.237061 0.237061 O\n0.237061 0.762939 0.237061 O\n0.237061 0.762939 0.762939 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Tm",
"Ru",
"O"
],
"chemical_system": "Ba-O-Ru-Tm",
"density": 7.2101313800167315,
"density_atomic": 0.0677750934837712,
"volume": 147.5468271009395,
"volume_molar": 8.885477614932405,
"formula_full": "Ba2 Tm1 Ru1 O6",
"formula_reduced": "Ba2TmRuO6",
"formula_anonymous": "ABC2D6",
"energy": -76.04828262,
"energy_per_atom": -7.604828262,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.92628262,
"band_gap": 0.0645000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0009044,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:44.024000Z",
"spacegroup": 225
},
{
"id": "mp-543042",
"created_at": "2022-09-04T14:48:10.638132Z",
"structure_string": "Sc4 P4 H16 O24\n1.0\n10.337557 0.000000 0.000000\n0.000000 5.478452 0.000000\n0.000000 5.221649 9.004473\nSc P H O\n4 4 16 24\ndirect\n0.330518 0.110934 0.300336 Sc\n0.830518 0.889066 0.199664 Sc\n0.669482 0.889066 0.699664 Sc\n0.169482 0.110934 0.800336 Sc\n0.150012 0.725177 0.181730 P\n0.650012 0.274823 0.318270 P\n0.849988 0.274823 0.818270 P\n0.349988 0.725177 0.681730 P\n0.550636 0.893860 0.269224 H\n0.050636 0.106140 0.230776 H\n0.449364 0.106140 0.730776 H\n0.949364 0.893860 0.769224 H\n0.462150 0.625245 0.302983 H\n0.962150 0.374755 0.197017 H\n0.537850 0.374755 0.697017 H\n0.037850 0.625245 0.802983 H\n0.336945 0.341627 0.980588 H\n0.836945 0.658373 0.519412 H\n0.663055 0.658373 0.019412 H\n0.163055 0.341627 0.480588 H\n0.318034 0.576711 0.023898 H\n0.818034 0.423289 0.476102 H\n0.681966 0.423289 0.976102 H\n0.181966 0.576711 0.523898 H\n0.181756 0.915419 0.248973 O\n0.681756 0.084581 0.251027 O\n0.818244 0.084581 0.751027 O\n0.318244 0.915419 0.748973 O\n0.209913 0.850597 0.024593 O\n0.709913 0.149403 0.475407 O\n0.790087 0.149403 0.975407 O\n0.290087 0.850597 0.524593 O\n0.208182 0.427421 0.284439 O\n0.708182 0.572579 0.215561 O\n0.791818 0.572579 0.715561 O\n0.291818 0.427421 0.784439 O\n0.000460 0.703030 0.175078 O\n0.500460 0.296970 0.324922 O\n0.999540 0.296970 0.824922 O\n0.499540 0.703030 0.675078 O\n0.459811 0.821107 0.285802 O\n0.959811 0.178893 0.214198 O\n0.540189 0.178893 0.714198 O\n0.040189 0.821107 0.785802 O\n0.353681 0.385519 0.060187 O\n0.853681 0.614481 0.439813 O\n0.646319 0.614481 0.939813 O\n0.146319 0.385519 0.560187 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sc",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Sc",
"density": 2.291836426275395,
"density_atomic": 0.09412547028303646,
"volume": 509.95761142720886,
"volume_molar": 6.397992745100075,
"formula_full": "Sc4 P4 H16 O24",
"formula_reduced": "ScP(H2O3)2",
"formula_anonymous": "ABC4D6",
"energy": -331.2906362,
"energy_per_atom": -6.901888254166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.8026362,
"band_gap": 4.5791,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.644000Z",
"spacegroup": 14
},
{
"id": "mp-698303",
"created_at": "2022-09-04T14:48:10.644964Z",
"structure_string": "Mn2 P4 H72 C24 N12 Cl4 O4\n1.0\n4.173486 11.955883 0.000000\n-4.173486 11.955883 0.000000\n0.000000 9.796676 12.744268\nMn P H C N Cl O\n2 4 72 24 12 4 4\ndirect\n0.699443 0.300557 0.750000 Mn\n0.300557 0.699443 0.250000 Mn\n0.336084 0.462926 0.955848 P\n0.537074 0.663916 0.544152 P\n0.663916 0.537074 0.044152 P\n0.462926 0.336084 0.455848 P\n0.212135 0.849858 0.916887 H\n0.150142 0.787865 0.583113 H\n0.787865 0.150142 0.083113 H\n0.849858 0.212135 0.416887 H\n0.415182 0.628358 0.932835 H\n0.371642 0.584818 0.567165 H\n0.584818 0.371642 0.067165 H\n0.628358 0.415182 0.432835 H\n0.242944 0.710963 0.045751 H\n0.289037 0.757056 0.454249 H\n0.757056 0.289037 0.954249 H\n0.710963 0.242944 0.545751 H\n0.960694 0.787544 0.075440 H\n0.212456 0.039306 0.424560 H\n0.039306 0.212456 0.924560 H\n0.787544 0.960694 0.575440 H\n0.966174 0.756974 0.976523 H\n0.243026 0.033826 0.523477 H\n0.033826 0.243026 0.023477 H\n0.756974 0.966174 0.476523 H\n0.962115 0.919843 0.944458 H\n0.080157 0.037885 0.555542 H\n0.037885 0.080157 0.055542 H\n0.919843 0.962115 0.444458 H\n0.298236 0.501916 0.759794 H\n0.498084 0.701764 0.740206 H\n0.701764 0.498084 0.240206 H\n0.501916 0.298236 0.259794 H\n0.171282 0.692599 0.795294 H\n0.307401 0.828718 0.704706 H\n0.828718 0.307401 0.204706 H\n0.692599 0.171282 0.295294 H\n0.067850 0.630378 0.820123 H\n0.369622 0.932150 0.679877 H\n0.932150 0.369622 0.179877 H\n0.630378 0.067850 0.320123 H\n0.140067 0.361946 0.952302 H\n0.638054 0.859933 0.547698 H\n0.859933 0.638054 0.047698 H\n0.361946 0.140067 0.452302 H\n0.260952 0.251584 0.039785 H\n0.748416 0.739048 0.460215 H\n0.739048 0.748416 0.960215 H\n0.251584 0.260952 0.539785 H\n0.373193 0.224953 0.908559 H\n0.775047 0.626807 0.591441 H\n0.626807 0.775047 0.091441 H\n0.224953 0.373193 0.408559 H\n0.181395 0.311389 0.193609 H\n0.688611 0.818605 0.306391 H\n0.818605 0.688611 0.806391 H\n0.311389 0.181395 0.693609 H\n0.128372 0.509437 0.157772 H\n0.490563 0.871628 0.342228 H\n0.871628 0.490563 0.842228 H\n0.509437 0.128372 0.657772 H\n0.286475 0.314552 0.231614 H\n0.685448 0.713525 0.268386 H\n0.713525 0.685448 0.768386 H\n0.314552 0.286475 0.731614 H\n0.587858 0.089227 0.140591 H\n0.910773 0.412142 0.359409 H\n0.412142 0.910773 0.859409 H\n0.089227 0.587858 0.640591 H\n0.627439 0.112922 0.007311 H\n0.887078 0.372561 0.492689 H\n0.372561 0.887078 0.992689 H\n0.112922 0.627439 0.507311 H\n0.498046 0.059686 0.109881 H\n0.940314 0.501954 0.390119 H\n0.501954 0.940314 0.890119 H\n0.059686 0.498046 0.609881 H\n0.273134 0.714970 0.965047 C\n0.285030 0.726866 0.534953 C\n0.726866 0.285030 0.034953 C\n0.714970 0.273134 0.465047 C\n0.013094 0.787392 0.991813 C\n0.212608 0.986906 0.508187 C\n0.986906 0.212608 0.008187 C\n0.787392 0.013094 0.491813 C\n0.189216 0.579866 0.818796 C\n0.420134 0.810784 0.681204 C\n0.810784 0.420134 0.181204 C\n0.579866 0.189216 0.318796 C\n0.252654 0.318930 0.957760 C\n0.681070 0.747346 0.542240 C\n0.747346 0.681070 0.042240 C\n0.318930 0.252654 0.457760 C\n0.235000 0.367051 0.168205 C\n0.632949 0.765000 0.331795 C\n0.765000 0.632949 0.831795 C\n0.367051 0.235000 0.668205 C\n0.530157 0.136171 0.082805 C\n0.863829 0.469843 0.417195 C\n0.469843 0.863829 0.917195 C\n0.136171 0.530157 0.582805 C\n0.204081 0.664138 0.961752 N\n0.335862 0.795919 0.538248 N\n0.795919 0.335862 0.038248 N\n0.664138 0.204081 0.461752 N\n0.223717 0.473809 0.923529 N\n0.526191 0.776283 0.576471 N\n0.776283 0.526191 0.076471 N\n0.473809 0.223717 0.423529 N\n0.374372 0.323269 0.072215 N\n0.676731 0.625628 0.427785 N\n0.625628 0.676731 0.927785 N\n0.323269 0.374372 0.572215 N\n0.934759 0.254271 0.728135 Cl\n0.745729 0.065241 0.771865 Cl\n0.065241 0.745729 0.271865 Cl\n0.254271 0.934759 0.228135 Cl\n0.510696 0.404182 0.879988 O\n0.595818 0.489304 0.620012 O\n0.489304 0.595818 0.120012 O\n0.404182 0.510696 0.379988 O\n",
"nsites": 122,
"nelements": 7,
"elements": [
"Mn",
"P",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O-P",
"density": 1.2644991980703622,
"density_atomic": 0.09592555529561156,
"volume": 1271.8195857614317,
"volume_molar": 6.277931612114946,
"formula_full": "Mn2 P4 H72 C24 N12 Cl4 O4",
"formula_reduced": "MnP2H36C12N6(ClO)2",
"formula_anonymous": "AB2C2D2E6F12G36",
"energy": -674.7051587999999,
"energy_per_atom": -5.53037015409836,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -661.8331588,
"band_gap": 4.1058,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0300229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.748000Z",
"spacegroup": 15
},
{
"id": "mp-1218576",
"created_at": "2022-09-04T14:48:17.121021Z",
"structure_string": "Sr6 Zr2 Ti4 O18\n1.0\n4.043425 4.007781 0.000000\n-4.043425 4.007781 0.000000\n0.000000 4.000599 12.022848\nSr Zr Ti O\n6 2 4 18\ndirect\n0.420545 0.920767 0.159619 Sr\n0.079233 0.579455 0.840381 Sr\n0.750511 0.249489 0.500000 Sr\n0.579455 0.079233 0.840381 Sr\n0.249489 0.750511 0.500000 Sr\n0.920767 0.420545 0.159619 Sr\n0.333813 0.333813 0.333527 Zr\n0.666187 0.666187 0.666473 Zr\n0.500000 0.500000 0.000000 Ti\n0.835063 0.835063 0.328327 Ti\n0.164937 0.164937 0.671673 Ti\n0.000000 0.000000 0.000000 Ti\n0.612178 0.612178 0.840730 O\n0.283645 0.283645 0.506069 O\n0.949568 0.949568 0.162757 O\n0.387822 0.387822 0.159270 O\n0.050432 0.050432 0.837243 O\n0.716355 0.716355 0.493931 O\n0.259071 0.259071 0.980919 O\n0.935516 0.935516 0.645381 O\n0.605219 0.605219 0.305992 O\n0.740929 0.740929 0.019081 O\n0.394781 0.394781 0.694008 O\n0.064484 0.064484 0.354619 O\n0.249593 0.750407 0.000000 O\n0.593520 0.077306 0.330643 O\n0.922694 0.406480 0.669357 O\n0.750407 0.249593 0.000000 O\n0.077306 0.593520 0.330643 O\n0.406480 0.922694 0.669357 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Sr",
"Zr",
"Ti",
"O"
],
"chemical_system": "O-Sr-Ti-Zr",
"density": 5.06101675984898,
"density_atomic": 0.0769893279303831,
"volume": 389.66439643592196,
"volume_molar": 7.822046148325214,
"formula_full": "Sr6 Zr2 Ti4 O18",
"formula_reduced": "Sr3ZrTi2O9",
"formula_anonymous": "AB2C3D9",
"energy": -255.0041161,
"energy_per_atom": -8.500137203333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.6381161,
"band_gap": 1.9426,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0039921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.988000Z",
"spacegroup": 12
},
{
"id": "mp-20758",
"created_at": "2022-09-04T14:48:14.136914Z",
"structure_string": "Cr4 Co2 O8\n1.0\n1.728687 4.889415 2.994152\n0.000001 0.000000 5.988303\n3.457326 -4.889430 0.000001\nCr Co O\n4 2 8\ndirect\n0.500000 0.499998 0.500000 Cr\n0.500003 0.499997 0.000001 Cr\n0.999997 0.000003 0.499995 Cr\n0.999999 0.500001 0.499999 Cr\n0.250000 0.125000 0.125001 Co\n0.750000 0.875000 0.875000 Co\n0.477115 0.738557 0.738559 O\n0.522884 0.715672 0.261443 O\n0.977115 0.261443 0.261443 O\n0.977116 0.261442 0.715673 O\n0.022885 0.738557 0.738558 O\n0.022885 0.738558 0.284328 O\n0.522884 0.261443 0.261443 O\n0.477116 0.284328 0.738558 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-O",
"density": 4.963213177313251,
"density_atomic": 0.09220051881563351,
"volume": 151.84296335679795,
"volume_molar": 6.531569276786852,
"formula_full": "Cr4 Co2 O8",
"formula_reduced": "Cr2CoO4",
"formula_anonymous": "AB2C4",
"energy": -122.31646188,
"energy_per_atom": -8.736890134285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.54846188,
"band_gap": 2.6060000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9999802,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:10.475000Z",
"spacegroup": 227
},
{
"id": "mp-568240",
"created_at": "2022-09-04T14:48:14.312485Z",
"structure_string": "Zn48 As32\n1.0\n-5.952046 5.952046 11.966842\n5.952046 -5.952046 11.966842\n5.952046 5.952046 -11.966842\nZn As\n48 32\ndirect\n0.710109 0.183644 0.766786 Zn\n0.056677 0.289891 0.473536 Zn\n0.333666 0.335942 0.776927 Zn\n0.416334 0.914058 0.723073 Zn\n0.294110 0.041967 0.977696 Zn\n0.806739 0.309015 0.723073 Zn\n0.190985 0.693261 0.276927 Zn\n0.059015 0.835942 0.002275 Zn\n0.559015 0.556739 0.223073 Zn\n0.039891 0.066356 0.733214 Zn\n0.316356 0.789891 0.233214 Zn\n0.916334 0.193261 0.502275 Zn\n0.210109 0.443323 0.526464 Zn\n0.585942 0.083666 0.276927 Zn\n0.064271 0.316414 0.022304 Zn\n0.943261 0.940985 0.776927 Zn\n0.193323 0.166859 0.733214 Zn\n0.291967 0.044110 0.477696 Zn\n0.933644 0.666859 0.973536 Zn\n0.833666 0.056739 0.997725 Zn\n0.564271 0.541967 0.747857 Zn\n0.539891 0.806677 0.973536 Zn\n0.433644 0.460109 0.266786 Zn\n0.458033 0.205890 0.022304 Zn\n0.693323 0.960109 0.026464 Zn\n0.333141 0.306677 0.266786 Zn\n0.833141 0.566356 0.026464 Zn\n0.066414 0.544110 0.752143 Zn\n0.816356 0.583141 0.526464 Zn\n0.455890 0.208033 0.522304 Zn\n0.958033 0.935729 0.252143 Zn\n0.916859 0.683644 0.473536 Zn\n0.664058 0.440985 0.997725 Zn\n0.791967 0.314271 0.247857 Zn\n0.185729 0.708033 0.752143 Zn\n0.955890 0.433586 0.247857 Zn\n0.556677 0.083141 0.766786 Zn\n0.085942 0.809015 0.502275 Zn\n0.183586 0.435729 0.977696 Zn\n0.416859 0.943323 0.233214 Zn\n0.683586 0.705890 0.747857 Zn\n0.306739 0.583666 0.497725 Zn\n0.794110 0.816414 0.252143 Zn\n0.690985 0.414058 0.497725 Zn\n0.566414 0.814271 0.522304 Zn\n0.164058 0.166334 0.223073 Zn\n0.443261 0.666334 0.002275 Zn\n0.685729 0.933586 0.477696 Zn\n0.506811 0.753588 0.257010 As\n0.874058 0.374058 0.500000 As\n0.746412 0.993189 0.742990 As\n0.125000 0.129684 0.504684 As\n0.625000 0.620316 0.495316 As\n0.753422 0.996412 0.253223 As\n0.379684 0.875000 0.004684 As\n0.375942 0.375942 0.000000 As\n0.499801 0.246578 0.242990 As\n0.250199 0.003422 0.257010 As\n0.503588 0.746578 0.746777 As\n0.125000 0.629684 0.004684 As\n0.246412 0.503422 0.753223 As\n0.743189 0.500199 0.746777 As\n0.624058 0.624058 0.000000 As\n0.996578 0.253588 0.246777 As\n0.003588 0.256811 0.757010 As\n0.879684 0.875000 0.504684 As\n0.625000 0.120316 0.995316 As\n0.125942 0.625942 0.500000 As\n0.875942 0.875942 0.000000 As\n0.496578 0.249801 0.742990 As\n0.870316 0.375000 0.995316 As\n0.750199 0.493189 0.246777 As\n0.999801 0.756811 0.253223 As\n0.625942 0.125942 0.500000 As\n0.243189 0.496412 0.242990 As\n0.006811 0.749801 0.753223 As\n0.374058 0.874058 0.500000 As\n0.370316 0.375000 0.495316 As\n0.253422 0.000199 0.757010 As\n0.124058 0.124058 0.000000 As\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Zn",
"As"
],
"chemical_system": "As-Zn",
"density": 5.422020781169646,
"density_atomic": 0.04717564869661223,
"volume": 1695.7901419539983,
"volume_molar": 12.7653586678342,
"formula_full": "Zn48 As32",
"formula_reduced": "Zn3As2",
"formula_anonymous": "A2B3",
"energy": -221.2871027,
"energy_per_atom": -2.76608878375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.2871027,
"band_gap": 0.3298999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0054744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:08.870000Z",
"spacegroup": 142
},
{
"id": "mp-35269",
"created_at": "2022-09-04T14:48:09.004547Z",
"structure_string": "Ca8 Sb4 S2\n1.0\n-4.586400 4.586400 4.770171\n4.586400 -4.586400 4.770171\n4.586400 4.586400 -4.770171\nCa Sb S\n8 4 2\ndirect\n0.613508 0.875710 0.878265 Ca\n0.264757 0.386492 0.262202 Ca\n0.124290 0.002555 0.737798 Ca\n0.485243 0.247445 0.621735 Ca\n0.136492 0.514757 0.762202 Ca\n0.752555 0.374290 0.237798 Ca\n0.997445 0.735243 0.121735 Ca\n0.625710 0.863508 0.378265 Ca\n0.375000 0.997355 0.122355 Sb\n0.002645 0.125000 0.377645 Sb\n0.875000 0.252645 0.877645 Sb\n0.747355 0.625000 0.622355 Sb\n0.500000 0.500000 0.000000 S\n0.250000 0.750000 0.500000 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Sb",
"S"
],
"chemical_system": "Ca-S-Sb",
"density": 3.6068258743170616,
"density_atomic": 0.03488110536116919,
"volume": 401.3634274212327,
"volume_molar": 17.264764684619337,
"formula_full": "Ca8 Sb4 S2",
"formula_reduced": "Ca4Sb2S",
"formula_anonymous": "AB2C4",
"energy": -60.37440796999999,
"energy_per_atom": -4.312457712142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.60040796999999,
"band_gap": 1.0818999999999992,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.010000Z",
"spacegroup": 122
}
]
}