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_theoretical&page=30",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=28",
"results": [
{
"id": "mp-570946",
"created_at": "2022-09-04T14:39:08.013422Z",
"structure_string": "Na4 Li10 Sn8\n1.0\n24.266696 -2.487791 0.000000\n24.266696 2.487791 0.000000\n24.011651 0.000000 4.301426\nNa Li Sn\n4 10 8\ndirect\n0.242295 0.242295 0.242295 Na\n0.047235 0.047235 0.047235 Na\n0.952765 0.952765 0.952765 Na\n0.757705 0.757705 0.757705 Na\n0.520798 0.520798 0.520798 Li\n0.322502 0.322502 0.322502 Li\n0.200188 0.200188 0.200188 Li\n0.283711 0.283711 0.283711 Li\n0.677498 0.677498 0.677498 Li\n0.558724 0.558724 0.558724 Li\n0.799812 0.799812 0.799812 Li\n0.479202 0.479202 0.479202 Li\n0.441276 0.441276 0.441276 Li\n0.716289 0.716289 0.716289 Li\n0.361917 0.361917 0.361917 Sn\n0.839984 0.839984 0.839984 Sn\n0.638083 0.638083 0.638083 Sn\n0.880102 0.880102 0.880102 Sn\n0.400835 0.400835 0.400835 Sn\n0.119898 0.119898 0.119898 Sn\n0.160016 0.160016 0.160016 Sn\n0.599165 0.599165 0.599165 Sn\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Na",
"Li",
"Sn"
],
"chemical_system": "Li-Na-Sn",
"density": 3.5523467144241976,
"density_atomic": 0.042359974243397366,
"volume": 519.3582005878848,
"volume_molar": 14.216582676366167,
"formula_full": "Na4 Li10 Sn8",
"formula_reduced": "Na2Li5Sn4",
"formula_anonymous": "A2B4C5",
"energy": -61.84203396,
"energy_per_atom": -2.8110015436363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.84203396,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1200913,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.189000Z",
"spacegroup": 166
},
{
"id": "mp-28442",
"created_at": "2022-09-04T14:39:07.968150Z",
"structure_string": "Tl4 As20 S32\n1.0\n8.156402 0.000000 0.000000\n0.000000 11.360885 0.000000\n0.000000 0.444483 15.981625\nTl As S\n4 20 32\ndirect\n0.664938 0.663661 0.285005 Tl\n0.164938 0.836339 0.714995 Tl\n0.335062 0.336339 0.714995 Tl\n0.835062 0.163661 0.285005 Tl\n0.721209 0.638095 0.889384 As\n0.221209 0.861905 0.110616 As\n0.278791 0.361905 0.110616 As\n0.778791 0.138095 0.889384 As\n0.620216 0.608427 0.576836 As\n0.120216 0.891573 0.423164 As\n0.379784 0.391573 0.423164 As\n0.879784 0.108427 0.576836 As\n0.142833 0.552897 0.261790 As\n0.642833 0.947103 0.738210 As\n0.857167 0.447103 0.738210 As\n0.357167 0.052897 0.261790 As\n0.963962 0.620106 0.067350 As\n0.463962 0.879894 0.932650 As\n0.036038 0.379894 0.932650 As\n0.536038 0.120106 0.067350 As\n0.173635 0.589044 0.552969 As\n0.673635 0.910956 0.447031 As\n0.826365 0.410956 0.447031 As\n0.326365 0.089044 0.552969 As\n0.680615 0.132799 0.684829 S\n0.180615 0.367201 0.315171 S\n0.319385 0.867201 0.315171 S\n0.819385 0.632799 0.684829 S\n0.831837 0.948557 0.848171 S\n0.331837 0.551443 0.151829 S\n0.168163 0.051443 0.151829 S\n0.668163 0.448557 0.848171 S\n0.956628 0.799921 0.129968 S\n0.456628 0.700079 0.870032 S\n0.043372 0.200079 0.870032 S\n0.543372 0.299921 0.129968 S\n0.916248 0.497191 0.182572 S\n0.416248 0.002809 0.817428 S\n0.083752 0.502809 0.817428 S\n0.583752 0.997191 0.182572 S\n0.691880 0.614430 0.032691 S\n0.191880 0.885570 0.967309 S\n0.308120 0.385570 0.967309 S\n0.808120 0.114430 0.032691 S\n0.609667 0.400674 0.340170 S\n0.109667 0.099326 0.659830 S\n0.390333 0.599326 0.659830 S\n0.890333 0.900674 0.340170 S\n0.885732 0.599504 0.430025 S\n0.385732 0.900496 0.569975 S\n0.114268 0.400496 0.569975 S\n0.614268 0.099504 0.430025 S\n0.857360 0.909208 0.562096 S\n0.357360 0.590792 0.437904 S\n0.142640 0.090792 0.437904 S\n0.642640 0.409208 0.562096 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Tl",
"As",
"S"
],
"chemical_system": "As-S-Tl",
"density": 3.7473969119637083,
"density_atomic": 0.03781432085158753,
"volume": 1480.92042218045,
"volume_molar": 15.925555779873743,
"formula_full": "Tl4 As20 S32",
"formula_reduced": "TlAs5S8",
"formula_anonymous": "AB5C8",
"energy": -260.08353606,
"energy_per_atom": -4.644348858214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.98753606,
"band_gap": 1.5672,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020766,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.326000Z",
"spacegroup": 14
},
{
"id": "mp-728941",
"created_at": "2022-09-04T14:39:07.102841Z",
"structure_string": "Zn1 Pb1 I6 O24\n1.0\n7.076081 0.000000 0.000000\n-0.341466 7.113287 0.000000\n-3.506338 -1.201213 10.224530\nZn Pb I O\n1 1 6 24\ndirect\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Pb\n0.365293 0.938811 0.329480 I\n0.634707 0.061189 0.670520 I\n0.167724 0.458864 0.199004 I\n0.832276 0.541136 0.800996 I\n0.493635 0.261129 0.003093 I\n0.506365 0.738871 0.996907 I\n0.712208 0.966513 0.530200 O\n0.287792 0.033487 0.469800 O\n0.634915 0.309373 0.636527 O\n0.365085 0.690627 0.363473 O\n0.890686 0.086370 0.794968 O\n0.109314 0.913630 0.205032 O\n0.967216 0.285159 0.066869 O\n0.032784 0.714841 0.933131 O\n0.364286 0.298798 0.242956 O\n0.635714 0.701202 0.757044 O\n0.035227 0.429105 0.318869 O\n0.964773 0.570895 0.681131 O\n0.693796 0.952163 0.018377 O\n0.306204 0.047837 0.981623 O\n0.695833 0.563070 0.022039 O\n0.304167 0.436930 0.977961 O\n0.492840 0.769273 0.160807 O\n0.507160 0.230727 0.839193 O\n0.861837 0.205202 0.402070 O\n0.138163 0.794798 0.597930 O\n0.919297 0.707384 0.403003 O\n0.080703 0.292616 0.596997 O\n0.779885 0.489398 0.473264 O\n0.220115 0.510602 0.526736 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Zn",
"Pb",
"I",
"O"
],
"chemical_system": "I-O-Pb-Zn",
"density": 4.575361441687044,
"density_atomic": 0.06217896627087689,
"volume": 514.6434866831811,
"volume_molar": 9.685173493822818,
"formula_full": "Zn1 Pb1 I6 O24",
"formula_reduced": "ZnPb(IO4)6",
"formula_anonymous": "ABC6D24",
"energy": -146.42120011,
"energy_per_atom": -4.5756625034375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.93320011,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0073898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.960000Z",
"spacegroup": 2
},
{
"id": "mp-541609",
"created_at": "2022-09-04T14:39:06.375861Z",
"structure_string": "Y4 Ge10 Ir6\n1.0\n-3.024214 5.156946 5.896230\n3.024214 -5.156946 5.896230\n3.024214 5.156946 -5.896230\nY Ge Ir\n4 10 6\ndirect\n0.639836 0.365882 0.273954 Y\n0.360164 0.634118 0.726046 Y\n0.908071 0.134118 0.773954 Y\n0.091929 0.865882 0.226046 Y\n0.435744 0.098084 0.337660 Ge\n0.564256 0.901916 0.662340 Ge\n0.239576 0.401916 0.837660 Ge\n0.760424 0.598084 0.162340 Ge\n0.276520 0.526520 0.250000 Ge\n0.723480 0.973480 0.250000 Ge\n0.723480 0.473480 0.750000 Ge\n0.276520 0.026520 0.750000 Ge\n0.000000 0.250000 0.250000 Ge\n0.000000 0.750000 0.750000 Ge\n0.253301 0.142003 0.111298 Ir\n0.746699 0.857997 0.888702 Ir\n0.969294 0.357997 0.611298 Ir\n0.030706 0.642003 0.388702 Ir\n0.500000 0.250000 0.750000 Ir\n0.500000 0.750000 0.250000 Ir\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Y",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Y",
"density": 10.091374875641622,
"density_atomic": 0.054373900089931176,
"volume": 367.82353237345853,
"volume_molar": 11.075425433966922,
"formula_full": "Y4 Ge10 Ir6",
"formula_reduced": "Y2Ge5Ir3",
"formula_anonymous": "A2B3C5",
"energy": -139.59058185,
"energy_per_atom": -6.9795290925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.59058185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019848,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.655000Z",
"spacegroup": 72
},
{
"id": "mp-4805",
"created_at": "2022-09-04T14:39:08.016723Z",
"structure_string": "Gd2 S1 O2\n1.0\n1.934352 -3.350396 0.000000\n1.934352 3.350396 0.000000\n0.000000 0.000000 6.695023\nGd S O\n2 1 2\ndirect\n0.333333 0.666667 0.718643 Gd\n0.666667 0.333333 0.281357 Gd\n0.000000 0.000000 0.000000 S\n0.666667 0.333333 0.630227 O\n0.333333 0.666667 0.369773 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Gd",
"S",
"O"
],
"chemical_system": "Gd-O-S",
"density": 7.24393362894811,
"density_atomic": 0.0576177489563168,
"volume": 86.77881539229824,
"volume_molar": 10.451884825569493,
"formula_full": "Gd2 S1 O2",
"formula_reduced": "Gd2SO2",
"formula_anonymous": "AB2C2",
"energy": -59.840525330000006,
"energy_per_atom": -11.968105066000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.96352533,
"band_gap": 2.0164,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.146000Z",
"spacegroup": 164
},
{
"id": "mp-633403",
"created_at": "2022-09-04T14:39:08.035930Z",
"structure_string": "Cu6 As8\n1.0\n-1.767689 4.261728 9.347491\n1.767689 -4.261728 9.347491\n1.767689 4.261728 -9.347491\nCu As\n6 8\ndirect\n0.272058 0.431265 0.840792 Cu\n0.727942 0.568735 0.159208 Cu\n0.409527 0.568735 0.840792 Cu\n0.590473 0.431265 0.159208 Cu\n0.318944 0.318944 0.000000 Cu\n0.681056 0.681056 0.000000 Cu\n0.132102 0.838575 0.293528 As\n0.867898 0.161425 0.706472 As\n0.454953 0.161425 0.293528 As\n0.545047 0.838575 0.706472 As\n0.212957 0.000000 0.212957 As\n0.787043 0.000000 0.787043 As\n0.228410 0.728410 0.500000 As\n0.771590 0.271590 0.500000 As\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Cu",
"As"
],
"chemical_system": "As-Cu",
"density": 5.781172982420961,
"density_atomic": 0.04970286249074196,
"volume": 281.67391772672545,
"volume_molar": 12.116285578364282,
"formula_full": "Cu6 As8",
"formula_reduced": "Cu3As4",
"formula_anonymous": "A3B4",
"energy": -58.86132477,
"energy_per_atom": -4.204380340714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.86132477,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.17e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.392000Z",
"spacegroup": 71
},
{
"id": "mp-19051",
"created_at": "2022-09-04T14:39:06.645672Z",
"structure_string": "La2 Co2 O6\n1.0\n-0.009589 -0.032776 5.449068\n4.814321 -0.014134 2.631792\n1.568511 4.564393 2.611702\nLa Co O\n2 2 6\ndirect\n0.250470 0.749472 0.749743 La\n0.749530 0.250529 0.250256 La\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.310953 0.254078 0.679178 O\n0.689047 0.745922 0.320823 O\n0.183157 0.822044 0.252920 O\n0.816843 0.177956 0.747081 O\n0.744670 0.682475 0.822495 O\n0.255328 0.317525 0.177505 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Co",
"O"
],
"chemical_system": "Co-La-O",
"density": 6.789355866819111,
"density_atomic": 0.0831577003592321,
"volume": 120.25344564365179,
"volume_molar": 7.241831765410799,
"formula_full": "La2 Co2 O6",
"formula_reduced": "LaCoO3",
"formula_anonymous": "ABC3",
"energy": -79.79129366,
"energy_per_atom": -7.979129366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.39329366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.612000Z",
"spacegroup": 167
},
{
"id": "mp-23972",
"created_at": "2022-09-04T14:39:07.124114Z",
"structure_string": "Fe4 P6 H6 O18\n1.0\n4.079923 -7.066634 0.000000\n4.079923 7.066634 0.000000\n0.000000 0.000000 7.489135\nFe P H O\n4 6 6 18\ndirect\n0.333333 0.666667 0.950792 Fe\n0.666667 0.333333 0.450792 Fe\n0.666667 0.333333 0.049208 Fe\n0.333333 0.666667 0.549208 Fe\n0.357216 0.047076 0.750000 P\n0.310140 0.357216 0.250000 P\n0.047076 0.689860 0.250000 P\n0.952924 0.310140 0.750000 P\n0.689860 0.642784 0.750000 P\n0.642784 0.952924 0.250000 P\n0.818384 0.838487 0.750000 H\n0.979897 0.818384 0.250000 H\n0.838487 0.020103 0.250000 H\n0.161513 0.979897 0.750000 H\n0.020103 0.181616 0.750000 H\n0.181616 0.161513 0.250000 H\n0.565374 0.837883 0.421636 O\n0.727492 0.565374 0.921636 O\n0.837883 0.272508 0.921636 O\n0.162117 0.727492 0.421636 O\n0.512734 0.382737 0.250000 O\n0.129997 0.512734 0.750000 O\n0.382737 0.870003 0.750000 O\n0.617263 0.129997 0.250000 O\n0.870003 0.487266 0.250000 O\n0.487266 0.617263 0.750000 O\n0.565374 0.837883 0.078364 O\n0.727492 0.565374 0.578364 O\n0.837883 0.272508 0.578364 O\n0.162117 0.727492 0.078364 O\n0.272508 0.434626 0.078364 O\n0.434626 0.162117 0.578364 O\n0.434626 0.162117 0.921636 O\n0.272508 0.434626 0.421636 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-O-P",
"density": 2.704197645540299,
"density_atomic": 0.07873225613903186,
"volume": 431.843334197867,
"volume_molar": 7.648886308256697,
"formula_full": "Fe4 P6 H6 O18",
"formula_reduced": "Fe2P3(HO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -241.293687,
"energy_per_atom": -7.096873147058823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.829687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9968918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.044000Z",
"spacegroup": 176
},
{
"id": "mp-1106050",
"created_at": "2022-09-04T14:39:06.396995Z",
"structure_string": "Na2 Sr4 I2 O12\n1.0\n4.763825 0.000000 -3.377823\n0.000000 5.881450 0.000000\n4.767834 0.000000 6.734530\nNa Sr I O\n2 4 2 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.506928 0.037648 0.750476 Sr\n0.993072 0.537648 0.749524 Sr\n0.493072 0.962352 0.249524 Sr\n0.006928 0.462352 0.250476 Sr\n0.500000 0.500000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.681496 0.763750 0.541317 O\n0.818504 0.263750 0.958683 O\n0.318504 0.236250 0.458683 O\n0.181496 0.736250 0.041317 O\n0.427375 0.476621 0.724522 O\n0.072625 0.976621 0.775478 O\n0.572625 0.523379 0.275478 O\n0.927375 0.023379 0.224522 O\n0.762056 0.312703 0.534870 O\n0.737944 0.812703 0.965130 O\n0.237944 0.687297 0.465130 O\n0.262056 0.187297 0.034870 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Na",
"Sr",
"I",
"O"
],
"chemical_system": "I-Na-O-Sr",
"density": 4.934935020221589,
"density_atomic": 0.07056924994654372,
"volume": 283.40955891057394,
"volume_molar": 8.533661282444942,
"formula_full": "Na2 Sr4 I2 O12",
"formula_reduced": "NaSr2IO6",
"formula_anonymous": "ABC2D6",
"energy": -116.24397301,
"energy_per_atom": -5.8121986505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.99997301000002,
"band_gap": 2.5630000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025456,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.091000Z",
"spacegroup": 14
},
{
"id": "mp-3268",
"created_at": "2022-09-04T14:39:09.557449Z",
"structure_string": "Yb1 B2 Ru3\n1.0\n2.781670 -4.817993 0.000000\n2.781670 4.817993 0.000000\n0.000000 0.000000 2.948440\nYb B Ru\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Yb",
"B",
"Ru"
],
"chemical_system": "B-Ru-Yb",
"density": 10.460988833160025,
"density_atomic": 0.07592017297279033,
"volume": 79.03037842327349,
"volume_molar": 7.932201053016997,
"formula_full": "Yb1 B2 Ru3",
"formula_reduced": "YbB2Ru3",
"formula_anonymous": "AB2C3",
"energy": -44.86022506,
"energy_per_atom": -7.476704176666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.86022506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018066,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.783000Z",
"spacegroup": 191
},
{
"id": "mp-640894",
"created_at": "2022-09-04T14:39:06.399783Z",
"structure_string": "V8 In8 Cu8 O40\n1.0\n6.245069 0.000000 0.000000\n0.000000 8.922834 0.000000\n0.000000 4.446932 14.836500\nV In Cu O\n8 8 8 40\ndirect\n0.152962 0.929991 0.147599 V\n0.652962 0.070009 0.352401 V\n0.847038 0.070009 0.852401 V\n0.347038 0.929991 0.647599 V\n0.872256 0.677122 0.645827 V\n0.627744 0.677122 0.145827 V\n0.127744 0.322878 0.354173 V\n0.372256 0.322878 0.854173 V\n0.121835 0.624064 0.045482 In\n0.110550 0.297055 0.651752 In\n0.889450 0.702945 0.348248 In\n0.389450 0.297055 0.151752 In\n0.610550 0.702945 0.848248 In\n0.621835 0.375936 0.454518 In\n0.378165 0.624064 0.545482 In\n0.878165 0.375936 0.954518 In\n0.357088 0.931338 0.935700 Cu\n0.142912 0.931338 0.435700 Cu\n0.857088 0.068662 0.564300 Cu\n0.111278 0.711060 0.836000 Cu\n0.642912 0.068662 0.064300 Cu\n0.611278 0.288940 0.664000 Cu\n0.388722 0.711060 0.336000 Cu\n0.888722 0.288940 0.164000 Cu\n0.376964 0.055805 0.143197 O\n0.882801 0.851278 0.561425 O\n0.623036 0.944195 0.856803 O\n0.123036 0.055805 0.643197 O\n0.127754 0.279588 0.248472 O\n0.830324 0.288077 0.570638 O\n0.617199 0.851278 0.061425 O\n0.075098 0.972050 0.849186 O\n0.105988 0.371019 0.066361 O\n0.894012 0.628981 0.933639 O\n0.863725 0.580257 0.141091 O\n0.575098 0.027950 0.650814 O\n0.844120 0.138397 0.949936 O\n0.669676 0.288077 0.070638 O\n0.909173 0.447568 0.365951 O\n0.363725 0.419743 0.358909 O\n0.153164 0.764144 0.247596 O\n0.155880 0.861603 0.050064 O\n0.872246 0.720412 0.751528 O\n0.590827 0.447568 0.865951 O\n0.117199 0.148722 0.438575 O\n0.372246 0.279588 0.748472 O\n0.846836 0.235856 0.752404 O\n0.627754 0.720412 0.251528 O\n0.605988 0.628981 0.433639 O\n0.424902 0.972050 0.349186 O\n0.090827 0.552432 0.634049 O\n0.394012 0.371019 0.566361 O\n0.636275 0.580257 0.641091 O\n0.169676 0.711923 0.429362 O\n0.136275 0.419743 0.858909 O\n0.346836 0.764144 0.747596 O\n0.330324 0.711923 0.929362 O\n0.344120 0.861603 0.550064 O\n0.653164 0.235856 0.252404 O\n0.409173 0.552432 0.134049 O\n0.876964 0.944195 0.356803 O\n0.924902 0.027950 0.150814 O\n0.655880 0.138397 0.449936 O\n0.382801 0.148722 0.938575 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"V",
"In",
"Cu",
"O"
],
"chemical_system": "Cu-In-O-V",
"density": 4.969938323712909,
"density_atomic": 0.07741203039551411,
"volume": 826.7448828432832,
"volume_molar": 7.779334464206188,
"formula_full": "V8 In8 Cu8 O40",
"formula_reduced": "VInCuO5",
"formula_anonymous": "ABCD5",
"energy": -445.15078223,
"energy_per_atom": -6.95548097234375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.07078223,
"band_gap": 0.3209999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9997738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.350000Z",
"spacegroup": 14
},
{
"id": "mp-15600",
"created_at": "2022-09-04T14:39:10.052143Z",
"structure_string": "K8 Ca8 S12 O48\n1.0\n10.427200 0.000000 0.000000\n0.000000 10.565217 0.000000\n0.000000 0.000000 10.639885\nK Ca S O\n8 8 12 48\ndirect\n0.309231 0.671399 0.184579 K\n0.190769 0.328601 0.684579 K\n0.440201 0.972287 0.564387 K\n0.690769 0.171399 0.315421 K\n0.059799 0.027713 0.064387 K\n0.559799 0.472287 0.935613 K\n0.940201 0.527713 0.435613 K\n0.809231 0.828601 0.815421 K\n0.331392 0.309146 0.342325 Ca\n0.831392 0.190854 0.657675 Ca\n0.668608 0.809146 0.157675 Ca\n0.168608 0.690854 0.842325 Ca\n0.577058 0.605793 0.592153 Ca\n0.422942 0.105793 0.907847 Ca\n0.922942 0.394207 0.092153 Ca\n0.077058 0.894207 0.407847 Ca\n0.132191 0.001281 0.718124 S\n0.632191 0.498719 0.281876 S\n0.867809 0.501281 0.781876 S\n0.367809 0.998719 0.218124 S\n0.251523 0.610746 0.508019 S\n0.751523 0.889254 0.491981 S\n0.748477 0.110746 0.991981 S\n0.248477 0.389254 0.008019 S\n0.477804 0.787876 0.871936 S\n0.022196 0.212124 0.371936 S\n0.522196 0.287876 0.628064 S\n0.977804 0.712124 0.128064 S\n0.081354 0.899416 0.801939 O\n0.581354 0.600584 0.198061 O\n0.918646 0.399416 0.698061 O\n0.418646 0.100584 0.301939 O\n0.241091 0.067715 0.780586 O\n0.741091 0.432285 0.219414 O\n0.758909 0.567715 0.719414 O\n0.258909 0.932285 0.280586 O\n0.029706 0.094991 0.691757 O\n0.529706 0.405009 0.308243 O\n0.970294 0.594991 0.808243 O\n0.470294 0.905009 0.191757 O\n0.179168 0.943475 0.598639 O\n0.679168 0.556525 0.401361 O\n0.820832 0.443475 0.901361 O\n0.320832 0.056525 0.098639 O\n0.383427 0.661732 0.490972 O\n0.883427 0.838268 0.509028 O\n0.159453 0.690734 0.435708 O\n0.616573 0.161732 0.009028 O\n0.243178 0.479287 0.456851 O\n0.743178 0.020713 0.543149 O\n0.756822 0.979287 0.043149 O\n0.256822 0.520713 0.956851 O\n0.214106 0.607163 0.642758 O\n0.714106 0.892837 0.357242 O\n0.785894 0.107163 0.857242 O\n0.285894 0.392837 0.142758 O\n0.024777 0.303952 0.266121 O\n0.524777 0.196048 0.733879 O\n0.975223 0.803952 0.233879 O\n0.475223 0.696048 0.766121 O\n0.989570 0.083059 0.324503 O\n0.489570 0.416941 0.675497 O\n0.010430 0.583059 0.175497 O\n0.510430 0.916941 0.824503 O\n0.922559 0.254018 0.463468 O\n0.422559 0.245982 0.536532 O\n0.077441 0.754018 0.036532 O\n0.577441 0.745982 0.963468 O\n0.150865 0.209269 0.432708 O\n0.650865 0.290731 0.567292 O\n0.849135 0.709269 0.067292 O\n0.349135 0.790731 0.932708 O\n0.340547 0.309266 0.935708 O\n0.840547 0.190734 0.064292 O\n0.659453 0.809266 0.564292 O\n0.116573 0.338268 0.990972 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"K",
"Ca",
"S",
"O"
],
"chemical_system": "Ca-K-O-S",
"density": 2.5303860622661976,
"density_atomic": 0.06483813781197156,
"volume": 1172.1496416260052,
"volume_molar": 9.287960702178104,
"formula_full": "K8 Ca8 S12 O48",
"formula_reduced": "K2Ca2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -504.45828488000006,
"energy_per_atom": -6.637609011578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.48228488,
"band_gap": 5.6275,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.074000Z",
"spacegroup": 19
}
]
}