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=-updated_at&page=10148",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=10146",
"results": [
{
"id": "mp-23076",
"created_at": "2022-09-04T14:40:55.201844Z",
"structure_string": "Rb8 Co4 Cl16\n1.0\n7.342041 0.000000 0.000000\n0.000000 9.451278 0.000000\n0.000000 0.000000 13.032267\nRb Co Cl\n8 4 16\ndirect\n0.250000 0.367329 0.084968 Rb\n0.750000 0.632671 0.915032 Rb\n0.250000 0.867329 0.415032 Rb\n0.750000 0.132671 0.584968 Rb\n0.250000 0.017171 0.826392 Rb\n0.750000 0.982829 0.173608 Rb\n0.250000 0.517171 0.673608 Rb\n0.750000 0.482829 0.326392 Rb\n0.250000 0.770349 0.076010 Co\n0.750000 0.229651 0.923990 Co\n0.250000 0.270349 0.423990 Co\n0.750000 0.729651 0.576010 Co\n0.999838 0.321120 0.848838 Cl\n0.499838 0.678880 0.151162 Cl\n0.500162 0.821120 0.651162 Cl\n0.000162 0.178880 0.348838 Cl\n0.000162 0.678880 0.151162 Cl\n0.500162 0.321120 0.848838 Cl\n0.499838 0.178880 0.348838 Cl\n0.999838 0.821120 0.651162 Cl\n0.250000 0.686151 0.913234 Cl\n0.750000 0.313849 0.086766 Cl\n0.250000 0.186151 0.586766 Cl\n0.750000 0.813849 0.413234 Cl\n0.750000 0.491784 0.587965 Cl\n0.250000 0.508216 0.412035 Cl\n0.750000 0.991784 0.912035 Cl\n0.250000 0.008216 0.087965 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Co",
"Cl"
],
"chemical_system": "Cl-Co-Rb",
"density": 2.729932431978054,
"density_atomic": 0.030962122117285086,
"volume": 904.3307785537272,
"volume_molar": 19.450025864467623,
"formula_full": "Rb8 Co4 Cl16",
"formula_reduced": "Rb2CoCl4",
"formula_anonymous": "AB2C4",
"energy": -115.37112169,
"energy_per_atom": -4.120397203214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.54712169,
"band_gap": 0.6558999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0039739,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.100000Z",
"spacegroup": 62
},
{
"id": "mp-781591",
"created_at": "2022-09-04T14:40:33.056002Z",
"structure_string": "Li6 Co4 Si4 O16\n1.0\n6.430823 0.000000 0.000000\n0.000000 5.053124 0.000000\n0.000000 0.089147 10.593786\nLi Co Si O\n6 4 4 16\ndirect\n0.241172 0.240487 0.841085 Li\n0.758828 0.240487 0.341085 Li\n0.751541 0.740513 0.659396 Li\n0.508038 0.746693 0.422722 Li\n0.491962 0.746693 0.922722 Li\n0.248459 0.740513 0.159396 Li\n0.233769 0.729091 0.665266 Co\n0.766231 0.729091 0.165266 Co\n0.744094 0.246916 0.832195 Co\n0.255906 0.246916 0.332195 Co\n0.005467 0.737228 0.410583 Si\n0.994533 0.737228 0.910583 Si\n0.512256 0.235589 0.091858 Si\n0.487744 0.235589 0.591858 Si\n0.219560 0.863215 0.342684 O\n0.211670 0.846450 0.842566 O\n0.999527 0.801104 0.059836 O\n0.013586 0.414804 0.384575 O\n0.986414 0.414804 0.884575 O\n0.000473 0.801104 0.559836 O\n0.788330 0.846450 0.342566 O\n0.780440 0.863215 0.842684 O\n0.710813 0.355283 0.168290 O\n0.699940 0.345662 0.663258 O\n0.491801 0.339278 0.442195 O\n0.516638 0.908225 0.095929 O\n0.483362 0.908225 0.595929 O\n0.508199 0.339278 0.942195 O\n0.300060 0.345662 0.163258 O\n0.289187 0.355283 0.668290 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.114653188429858,
"density_atomic": 0.08714521526074266,
"volume": 344.2529794692521,
"volume_molar": 6.910466331377421,
"formula_full": "Li6 Co4 Si4 O16",
"formula_reduced": "Li3Co2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -212.8758341,
"energy_per_atom": -7.095861136666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.3318341,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.100000Z",
"spacegroup": 7
},
{
"id": "mp-13152",
"created_at": "2022-09-04T14:40:36.405340Z",
"structure_string": "Ti2 Se2\n1.0\n4.178357 0.000000 0.000000\n0.000000 4.178357 0.000000\n0.000000 0.000000 5.984423\nTi Se\n2 2\ndirect\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.239444 Se\n0.000000 0.500000 0.760556 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ti",
"Se"
],
"chemical_system": "Se-Ti",
"density": 4.031414397106929,
"density_atomic": 0.03828482100760616,
"volume": 104.48004965741664,
"volume_molar": 15.72983914121882,
"formula_full": "Ti2 Se2",
"formula_reduced": "TiSe",
"formula_anonymous": "AB",
"energy": -27.04499441,
"energy_per_atom": -6.7612486025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.10099441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.098000Z",
"spacegroup": 129
},
{
"id": "mp-1093832",
"created_at": "2022-09-04T14:40:57.346875Z",
"structure_string": "Cd1 Cu2 Rh1\n1.0\n-4.914284 5.355003 7.635051\n4.914284 -5.355003 7.635051\n4.914284 5.355003 -7.635051\nCd Cu Rh\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Cd\n0.000000 0.244616 0.244616 Cu\n0.000000 0.755384 0.755384 Cu\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cd",
"Cu",
"Rh"
],
"chemical_system": "Cd-Cu-Rh",
"density": 0.7074597420009332,
"density_atomic": 0.0049770051267246165,
"volume": 803.696178354635,
"volume_molar": 120.99928785814193,
"formula_full": "Cd1 Cu2 Rh1",
"formula_reduced": "CdCu2Rh",
"formula_anonymous": "ABC2",
"energy": -8.33479337,
"energy_per_atom": -2.0836983425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.33479337,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8139296,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.096000Z",
"spacegroup": 71
},
{
"id": "mp-1041708",
"created_at": "2022-09-04T14:40:55.064400Z",
"structure_string": "Mn6 As8 O32\n1.0\n5.107711 0.000000 0.000000\n0.000000 8.505759 0.000000\n0.000000 6.014155 14.638205\nMn As O\n6 8 32\ndirect\n0.447906 0.226581 0.626617 Mn\n0.552094 0.773419 0.373383 Mn\n0.947906 0.773419 0.873383 Mn\n0.052094 0.226581 0.126617 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.048467 0.041777 0.350785 As\n0.457430 0.419811 0.397204 As\n0.957430 0.580189 0.102796 As\n0.042570 0.419811 0.897204 As\n0.951533 0.958223 0.649215 As\n0.542570 0.580189 0.602796 As\n0.451533 0.041777 0.850785 As\n0.548467 0.958223 0.149215 As\n0.488855 0.791535 0.251809 O\n0.855460 0.728755 0.999149 O\n0.420719 0.365716 0.309175 O\n0.385182 0.132159 0.156001 O\n0.579281 0.634284 0.690825 O\n0.011145 0.791535 0.751809 O\n0.920719 0.634284 0.190825 O\n0.749585 0.532718 0.900583 O\n0.555437 0.110233 0.934179 O\n0.511145 0.208465 0.748191 O\n0.114818 0.132159 0.656001 O\n0.250415 0.467282 0.099417 O\n0.265691 0.597849 0.404357 O\n0.444563 0.889767 0.065821 O\n0.628586 0.029065 0.632233 O\n0.128586 0.970935 0.867767 O\n0.765691 0.402151 0.095643 O\n0.079281 0.365716 0.809175 O\n0.055437 0.889767 0.565821 O\n0.249585 0.467282 0.599417 O\n0.871414 0.029065 0.132233 O\n0.371414 0.970935 0.367767 O\n0.144540 0.271245 0.000851 O\n0.355460 0.271245 0.500851 O\n0.734309 0.402151 0.595643 O\n0.988855 0.208465 0.248191 O\n0.614818 0.867841 0.843999 O\n0.944563 0.110233 0.434179 O\n0.644540 0.728755 0.499149 O\n0.750415 0.532718 0.400583 O\n0.234309 0.597849 0.904357 O\n0.885182 0.867841 0.343999 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Mn",
"As",
"O"
],
"chemical_system": "As-Mn-O",
"density": 3.762533708406937,
"density_atomic": 0.07233202387540633,
"volume": 635.9562132429215,
"volume_molar": 8.325690942055324,
"formula_full": "Mn6 As8 O32",
"formula_reduced": "Mn3(AsO4)4",
"formula_anonymous": "A3B4C16",
"energy": -319.49769076,
"energy_per_atom": -6.945601973043479,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.50569076,
"band_gap": 0.7251,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 22.0096688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.095000Z",
"spacegroup": 14
},
{
"id": "mp-1194840",
"created_at": "2022-09-04T14:40:37.343264Z",
"structure_string": "Na4 As4 W8 O36\n1.0\n5.000837 0.000000 0.000000\n0.000000 8.899819 0.000000\n0.000000 0.000000 16.859982\nNa As W O\n4 4 8 36\ndirect\n0.303530 0.515410 0.109034 Na\n0.196470 0.484590 0.609034 Na\n0.803530 0.984590 0.890966 Na\n0.696470 0.015410 0.390966 Na\n0.635563 0.229312 0.229343 As\n0.864437 0.770688 0.729343 As\n0.135563 0.270688 0.770657 As\n0.364437 0.729312 0.270657 As\n0.637228 0.618800 0.456007 W\n0.862772 0.381200 0.956007 W\n0.137228 0.881200 0.543993 W\n0.362772 0.118800 0.043993 W\n0.885006 0.892983 0.155627 W\n0.614994 0.107017 0.655627 W\n0.385006 0.607017 0.844373 W\n0.114994 0.392983 0.344373 W\n0.965189 0.247873 0.399444 O\n0.534811 0.752127 0.899444 O\n0.465189 0.252127 0.600556 O\n0.034811 0.747873 0.100556 O\n0.782243 0.503353 0.528339 O\n0.717757 0.496647 0.028339 O\n0.282243 0.996647 0.471661 O\n0.217757 0.003353 0.971661 O\n0.513300 0.271110 0.137933 O\n0.986700 0.728890 0.637933 O\n0.013300 0.228890 0.862067 O\n0.486700 0.771110 0.362067 O\n0.721133 0.045365 0.243940 O\n0.778867 0.954635 0.743940 O\n0.221133 0.454635 0.756060 O\n0.278867 0.545365 0.256060 O\n0.905112 0.348254 0.244079 O\n0.594888 0.651746 0.744079 O\n0.405112 0.151746 0.755921 O\n0.094888 0.848254 0.255921 O\n0.404561 0.254809 0.304406 O\n0.095439 0.745191 0.804406 O\n0.904561 0.245191 0.695594 O\n0.595439 0.754809 0.195594 O\n0.866483 0.550439 0.369366 O\n0.633517 0.449561 0.869366 O\n0.366483 0.949561 0.630634 O\n0.133517 0.050439 0.130634 O\n0.855454 0.795126 0.475798 O\n0.644546 0.204874 0.975798 O\n0.355454 0.704874 0.524202 O\n0.144546 0.295126 0.024202 O\n0.363106 0.476432 0.418472 O\n0.136894 0.523568 0.918472 O\n0.863106 0.023568 0.581528 O\n0.636894 0.976432 0.081528 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Na",
"As",
"W",
"O"
],
"chemical_system": "As-Na-O-W",
"density": 5.395889795069054,
"density_atomic": 0.06929826534106835,
"volume": 750.3795332259659,
"volume_molar": 8.690175331749739,
"formula_full": "Na4 As4 W8 O36",
"formula_reduced": "NaAsW2O9",
"formula_anonymous": "ABC2D9",
"energy": -413.25349638,
"energy_per_atom": -7.947182622692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.01749638,
"band_gap": 2.4161,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001376,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.095000Z",
"spacegroup": 19
},
{
"id": "mp-1290921",
"created_at": "2022-09-04T14:40:57.938614Z",
"structure_string": "Li4 Ti2 V6 O16\n1.0\n2.945802 5.151596 0.038744\n0.050704 3.478732 9.851089\n5.989066 -0.056288 0.050992\nLi Ti V O\n4 2 6 16\ndirect\n0.116185 0.063329 0.200178 Li\n0.120791 0.562166 0.699481 Li\n0.880077 0.437949 0.300040 Li\n0.883645 0.936589 0.800050 Li\n0.483121 0.241957 0.764027 Ti\n0.515991 0.758033 0.236270 Ti\n0.989078 0.256956 0.740165 V\n0.010251 0.743119 0.259773 V\n0.500117 0.500040 0.999918 V\n0.504581 0.249128 0.250349 V\n0.495660 0.750582 0.749603 V\n0.500162 0.999982 0.499734 V\n0.254933 0.135249 0.399916 O\n0.253097 0.633980 0.902786 O\n0.747123 0.365948 0.097317 O\n0.744646 0.864688 0.600502 O\n0.257655 0.355993 0.629376 O\n0.256622 0.856840 0.129643 O\n0.708749 0.133004 0.409068 O\n0.708904 0.633022 0.905276 O\n0.247724 0.137488 0.853474 O\n0.250593 0.637323 0.353019 O\n0.749653 0.362895 0.646574 O\n0.752207 0.862597 0.146673 O\n0.291564 0.367146 0.094384 O\n0.291246 0.866889 0.591203 O\n0.743089 0.143161 0.870892 O\n0.742533 0.643945 0.370311 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.726814166099024,
"density_atomic": 0.09172104545252624,
"volume": 305.27345018644036,
"volume_molar": 6.565713168977115,
"formula_full": "Li4 Ti2 V6 O16",
"formula_reduced": "Li2TiV3O8",
"formula_anonymous": "AB2C3D8",
"energy": -233.30841518,
"energy_per_atom": -8.332443399285713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.11641518,
"band_gap": 0.9621999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9957247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.094000Z",
"spacegroup": 2
},
{
"id": "mp-1223592",
"created_at": "2022-09-04T14:40:55.797244Z",
"structure_string": "La18 Al10 S42\n1.0\n7.887185 -8.894449 0.000000\n7.887185 8.894449 0.000000\n-2.143164 0.000000 11.692979\nLa Al S\n18 10 42\ndirect\n0.120621 0.879898 0.750957 La\n0.457153 0.214898 0.082327 La\n0.784934 0.546793 0.414710 La\n0.414710 0.784934 0.546793 La\n0.750957 0.120621 0.879898 La\n0.082327 0.457153 0.214898 La\n0.214898 0.082327 0.457153 La\n0.546793 0.414710 0.784934 La\n0.879898 0.750957 0.120621 La\n0.213585 0.453434 0.583325 La\n0.545716 0.788103 0.920850 La\n0.879474 0.118250 0.249418 La\n0.920850 0.545716 0.788103 La\n0.249418 0.879474 0.118250 La\n0.583325 0.213585 0.453434 La\n0.118250 0.249418 0.879474 La\n0.453434 0.583325 0.213585 La\n0.788103 0.920850 0.545716 La\n0.723423 0.390242 0.056635 Al\n0.056635 0.723423 0.390242 Al\n0.390242 0.056635 0.723423 Al\n0.889539 0.224548 0.556279 Al\n0.224548 0.556279 0.889539 Al\n0.556279 0.889539 0.224548 Al\n0.846112 0.846112 0.846112 Al\n0.160984 0.160984 0.160984 Al\n0.660976 0.660976 0.660976 Al\n0.346027 0.346027 0.346027 Al\n0.844720 0.515843 0.180313 S\n0.180313 0.844720 0.515843 S\n0.515843 0.180313 0.844720 S\n0.679464 0.016014 0.345434 S\n0.016014 0.345434 0.679464 S\n0.345434 0.679464 0.016014 S\n0.540429 0.387543 0.308435 S\n0.875393 0.734708 0.658009 S\n0.223659 0.076370 0.992591 S\n0.992591 0.223659 0.076370 S\n0.308435 0.540429 0.387543 S\n0.658009 0.875393 0.734708 S\n0.734708 0.658009 0.875393 S\n0.076370 0.992591 0.223659 S\n0.387543 0.308435 0.540429 S\n0.136920 0.277844 0.354027 S\n0.471103 0.618393 0.702629 S\n0.783817 0.936814 0.015673 S\n0.702629 0.471103 0.618393 S\n0.015673 0.783817 0.936814 S\n0.354027 0.136920 0.277844 S\n0.936814 0.015673 0.783817 S\n0.277844 0.354027 0.136920 S\n0.618393 0.702629 0.471103 S\n0.547713 0.445388 0.027856 S\n0.881420 0.777892 0.364514 S\n0.213054 0.108403 0.700903 S\n0.700903 0.213054 0.108403 S\n0.027856 0.547713 0.445388 S\n0.364514 0.881420 0.777892 S\n0.777892 0.364514 0.881420 S\n0.108403 0.700903 0.213054 S\n0.445388 0.027856 0.547713 S\n0.967340 0.073730 0.480977 S\n0.301108 0.403285 0.816361 S\n0.634155 0.736312 0.153963 S\n0.816361 0.301108 0.403285 S\n0.153963 0.634155 0.736312 S\n0.480977 0.967340 0.073730 S\n0.736312 0.153963 0.634155 S\n0.073730 0.480977 0.967340 S\n0.403285 0.816361 0.301108 S\n",
"nsites": 70,
"nelements": 3,
"elements": [
"La",
"Al",
"S"
],
"chemical_system": "Al-La-S",
"density": 4.166940023074544,
"density_atomic": 0.04266795198788099,
"volume": 1640.5755781266969,
"volume_molar": 14.113967226996207,
"formula_full": "La18 Al10 S42",
"formula_reduced": "La9Al5S21",
"formula_anonymous": "A5B9C21",
"energy": -449.22525651,
"energy_per_atom": -6.417503664428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.09925651,
"band_gap": 2.2955999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0313297,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.091000Z",
"spacegroup": 146
},
{
"id": "mp-16509",
"created_at": "2022-09-04T14:40:33.621666Z",
"structure_string": "Lu2 Al8 Ni2\n1.0\n2.003432 -7.574255 0.000000\n2.003432 7.574255 0.000000\n0.000000 0.000000 6.680057\nLu Al Ni\n2 8 2\ndirect\n0.879334 0.120666 0.250000 Lu\n0.120666 0.879334 0.750000 Lu\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.925478 0.074522 0.750000 Al\n0.074522 0.925478 0.250000 Al\n0.312946 0.687054 0.946388 Al\n0.687054 0.312946 0.053612 Al\n0.687054 0.312946 0.446388 Al\n0.312946 0.687054 0.553612 Al\n0.228599 0.771401 0.250000 Ni\n0.771401 0.228599 0.750000 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Lu",
"Al",
"Ni"
],
"chemical_system": "Al-Lu-Ni",
"density": 5.595709604035323,
"density_atomic": 0.05919111943692467,
"volume": 202.73311459816972,
"volume_molar": 10.174061273528242,
"formula_full": "Lu2 Al8 Ni2",
"formula_reduced": "LuAl4Ni",
"formula_anonymous": "ABC4",
"energy": -56.83779052,
"energy_per_atom": -4.7364825433333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.83779052,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005973,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.088000Z",
"spacegroup": 63
},
{
"id": "mp-1210759",
"created_at": "2022-09-04T14:40:27.441508Z",
"structure_string": "Lu4 W4 O20\n1.0\n4.712053 0.000000 -2.279403\n-4.600552 0.000000 -4.550052\n0.000000 12.465887 0.000000\nLu W O\n4 4 20\ndirect\n0.146740 0.785992 0.445485 Lu\n0.853260 0.214008 0.554515 Lu\n0.353260 0.714008 0.945485 Lu\n0.646740 0.285992 0.054515 Lu\n0.951108 0.848646 0.139242 W\n0.048892 0.151354 0.860758 W\n0.548892 0.651354 0.639242 W\n0.451108 0.348646 0.360758 W\n0.048129 0.555968 0.085687 O\n0.951871 0.444032 0.914313 O\n0.451871 0.944032 0.585687 O\n0.548129 0.055968 0.414313 O\n0.861479 0.846485 0.571450 O\n0.138521 0.153515 0.428550 O\n0.638521 0.653515 0.071450 O\n0.361479 0.346485 0.928550 O\n0.272775 0.973245 0.062395 O\n0.727225 0.026755 0.937605 O\n0.227225 0.526755 0.562395 O\n0.772775 0.473245 0.437605 O\n0.997597 0.791933 0.277865 O\n0.002403 0.208067 0.722135 O\n0.502403 0.708067 0.777865 O\n0.497597 0.291933 0.222135 O\n0.156658 0.915227 0.849231 O\n0.843342 0.084773 0.150769 O\n0.343342 0.584773 0.349231 O\n0.656658 0.415227 0.650769 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Lu",
"W",
"O"
],
"chemical_system": "Lu-O-W",
"density": 7.323249558008332,
"density_atomic": 0.07035293154101188,
"volume": 397.9933655455074,
"volume_molar": 8.559900245932784,
"formula_full": "Lu4 W4 O20",
"formula_reduced": "LuWO5",
"formula_anonymous": "ABC5",
"energy": -242.47756824,
"energy_per_atom": -8.659913151428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.98556824,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9986888,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.085000Z",
"spacegroup": 14
},
{
"id": "mp-14152",
"created_at": "2022-09-04T14:40:56.765739Z",
"structure_string": "Sm2 Nb2 O8\n1.0\n5.677642 3.648912 0.000000\n-5.677642 3.648912 0.000000\n0.000000 3.486607 3.880050\nSm Nb O\n2 2 8\ndirect\n0.627969 0.372031 0.750000 Sm\n0.372031 0.627969 0.250000 Sm\n0.108674 0.891326 0.750000 Nb\n0.891326 0.108674 0.250000 Nb\n0.786018 0.719478 0.192855 O\n0.280522 0.213982 0.307145 O\n0.213982 0.280522 0.807145 O\n0.719478 0.786018 0.692855 O\n0.364696 0.947598 0.841250 O\n0.052402 0.635304 0.658750 O\n0.635304 0.052402 0.158750 O\n0.947598 0.364696 0.341250 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sm",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sm",
"density": 6.347343948494057,
"density_atomic": 0.0746418738503127,
"volume": 160.7676680795136,
"volume_molar": 8.068046056931582,
"formula_full": "Sm2 Nb2 O8",
"formula_reduced": "SmNbO4",
"formula_anonymous": "ABC4",
"energy": -111.67900189,
"energy_per_atom": -9.306583490833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.18300189,
"band_gap": 3.5797,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001507,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.084000Z",
"spacegroup": 15
},
{
"id": "mp-1096574",
"created_at": "2022-09-04T14:40:28.893281Z",
"structure_string": "Mg1 Be1 Pt2\n1.0\n-4.571033 5.527814 7.815937\n4.571033 -5.527814 7.815937\n4.571033 5.527814 -7.815937\nMg Be Pt\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Be\n0.000000 0.224550 0.224550 Pt\n0.000000 0.775450 0.775450 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Be",
"Pt"
],
"chemical_system": "Be-Mg-Pt",
"density": 0.8901813610752701,
"density_atomic": 0.005063504167828227,
"volume": 789.9667636129602,
"volume_molar": 118.93227615497233,
"formula_full": "Mg1 Be1 Pt2",
"formula_reduced": "MgBePt2",
"formula_anonymous": "ABC2",
"energy": -10.75640158,
"energy_per_atom": -2.689100395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.75640158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0405626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.080000Z",
"spacegroup": 71
}
]
}