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=-formation_energy&page=67",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=65",
"results": [
{
"id": "mp-1213554",
"created_at": "2022-09-04T14:39:09.157033Z",
"structure_string": "Dy4 As8 O8\n1.0\n-5.451406 5.451406 6.842252\n5.451406 -5.451406 6.842252\n5.451406 5.451406 -6.842252\nDy As O\n4 8 8\ndirect\n0.875000 0.125000 0.750000 Dy\n0.375000 0.125000 0.250000 Dy\n0.875000 0.625000 0.750000 Dy\n0.875000 0.125000 0.250000 Dy\n0.770095 0.388161 0.381933 As\n0.006228 0.388161 0.618067 As\n0.138161 0.256228 0.118067 As\n0.743772 0.861839 0.881933 As\n0.979905 0.861839 0.118067 As\n0.138161 0.020095 0.881933 As\n0.611839 0.993772 0.381933 As\n0.611839 0.229905 0.618067 As\n0.578540 0.274191 0.304349 O\n0.969842 0.274191 0.695651 O\n0.024191 0.219842 0.195651 O\n0.780158 0.975809 0.804349 O\n0.171460 0.975809 0.195651 O\n0.024191 0.828540 0.804349 O\n0.725809 0.030158 0.304349 O\n0.725809 0.421460 0.695651 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Dy",
"As",
"O"
],
"chemical_system": "As-Dy-O",
"density": 2.8120495839852166,
"density_atomic": 0.024589736983450516,
"volume": 813.3474552192437,
"volume_molar": 24.490464310590408,
"formula_full": "Dy4 As8 O8",
"formula_reduced": "Dy(AsO)2",
"formula_anonymous": "AB2C2",
"energy": -123.77925539,
"energy_per_atom": -6.1889627695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.28325539,
"band_gap": 0.2588,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.981000Z",
"spacegroup": 141
},
{
"id": "mp-1246538",
"created_at": "2022-09-04T14:39:09.161551Z",
"structure_string": "Co2 Si14 N20\n1.0\n6.664457 0.000000 0.060135\n0.000000 6.921650 0.000000\n-2.486074 0.000000 9.381540\nCo Si N\n2 14 20\ndirect\n0.011301 0.898345 0.707613 Co\n0.011301 0.101655 0.207613 Co\n0.540487 0.982269 0.820379 Si\n0.540487 0.017731 0.320379 Si\n0.346054 0.020871 0.018407 Si\n0.346054 0.979129 0.518407 Si\n0.109805 0.402594 0.074869 Si\n0.109805 0.597406 0.574869 Si\n0.658240 0.361214 0.988954 Si\n0.658240 0.638786 0.488954 Si\n0.844337 0.617759 0.808438 Si\n0.844337 0.382241 0.308438 Si\n0.297152 0.618472 0.881074 Si\n0.297152 0.381528 0.381074 Si\n0.486152 0.366632 0.684500 Si\n0.486152 0.633368 0.184500 Si\n0.749445 0.847773 0.809894 N\n0.749445 0.152227 0.309894 N\n0.546879 0.137245 0.964425 N\n0.546879 0.862755 0.464425 N\n0.308585 0.869952 0.862407 N\n0.308585 0.130048 0.362407 N\n0.152975 0.159947 0.049941 N\n0.152975 0.840053 0.549941 N\n0.289959 0.505065 0.722291 N\n0.289959 0.494935 0.222291 N\n0.446495 0.120448 0.667647 N\n0.446495 0.879552 0.167647 N\n0.879514 0.382500 0.130402 N\n0.879514 0.617500 0.630402 N\n0.075298 0.568050 0.935238 N\n0.075298 0.431950 0.435238 N\n0.700264 0.414188 0.822921 N\n0.700264 0.585812 0.322921 N\n0.499358 0.543856 0.019899 N\n0.499358 0.456144 0.519899 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Co",
"Si",
"N"
],
"chemical_system": "Co-N-Si",
"density": 3.0286437412653218,
"density_atomic": 0.08298827697238077,
"volume": 433.79620969816153,
"volume_molar": 7.256616210991128,
"formula_full": "Co2 Si14 N20",
"formula_reduced": "CoSi7N10",
"formula_anonymous": "AB7C10",
"energy": -292.03880668000005,
"energy_per_atom": -8.112189074444446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.81880668,
"band_gap": 0.2942,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.248000Z",
"spacegroup": 7
},
{
"id": "mp-1222856",
"created_at": "2022-09-04T14:39:09.720579Z",
"structure_string": "La2 Ge4 Pd2 Rh2\n1.0\n4.325229 0.000000 0.000000\n0.000000 4.325229 0.000000\n0.000000 0.000000 10.364073\nLa Ge Pd Rh\n2 4 2 2\ndirect\n0.000000 0.500000 0.253380 La\n0.500000 0.000000 0.746620 La\n0.000000 0.000000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.500000 0.876069 Ge\n0.500000 0.000000 0.123931 Ge\n0.000000 0.500000 0.632794 Pd\n0.500000 0.000000 0.367206 Pd\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n",
"nsites": 10,
"nelements": 4,
"elements": [
"La",
"Ge",
"Pd",
"Rh"
],
"chemical_system": "Ge-La-Pd-Rh",
"density": 8.453318418491696,
"density_atomic": 0.05157643549732033,
"volume": 193.88699322812943,
"volume_molar": 11.676147647529621,
"formula_full": "La2 Ge4 Pd2 Rh2",
"formula_reduced": "LaGe2PdRh",
"formula_anonymous": "ABCD2",
"energy": -62.43126529,
"energy_per_atom": -6.2431265289999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.43126529,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.588000Z",
"spacegroup": 129
},
{
"id": "mp-1349433",
"created_at": "2022-09-04T14:39:09.163630Z",
"structure_string": "Li8 Cr12 Ni4 O32\n1.0\n8.346435 0.000000 0.000000\n0.000000 8.346435 0.000000\n0.000000 0.000000 8.331673\nLi Cr Ni O\n8 12 4 32\ndirect\n0.750344 0.998608 0.002519 Li\n0.498660 0.748995 0.749811 Li\n0.998608 0.249656 0.752519 Li\n0.748995 0.501340 0.499811 Li\n0.249656 0.001392 0.502519 Li\n0.501340 0.251005 0.249811 Li\n0.001392 0.750344 0.252519 Li\n0.251005 0.498660 0.999811 Li\n0.622733 0.369043 0.871688 Cr\n0.372384 0.121279 0.873239 Cr\n0.118036 0.873285 0.871684 Cr\n0.369043 0.377267 0.621688 Cr\n0.121279 0.627616 0.623239 Cr\n0.873285 0.881964 0.621684 Cr\n0.377267 0.630957 0.371688 Cr\n0.627616 0.878721 0.373239 Cr\n0.881964 0.126715 0.371684 Cr\n0.630957 0.622733 0.121688 Cr\n0.878721 0.372384 0.123239 Cr\n0.126715 0.118036 0.121684 Cr\n0.874749 0.625780 0.876329 Ni\n0.625780 0.125251 0.626329 Ni\n0.125251 0.374220 0.376329 Ni\n0.374220 0.874749 0.126329 Ni\n0.622061 0.606983 0.898417 O\n0.861014 0.384787 0.891553 O\n0.134278 0.106857 0.884662 O\n0.609946 0.142773 0.876105 O\n0.357184 0.896533 0.878366 O\n0.384673 0.358374 0.859508 O\n0.132152 0.647459 0.855100 O\n0.893326 0.870694 0.860810 O\n0.606983 0.377939 0.648417 O\n0.384787 0.138986 0.641553 O\n0.106857 0.865722 0.634662 O\n0.142773 0.390054 0.626105 O\n0.896533 0.642816 0.628366 O\n0.358374 0.615327 0.609508 O\n0.647459 0.867848 0.605100 O\n0.870694 0.106674 0.610810 O\n0.377939 0.393017 0.398417 O\n0.138986 0.615213 0.391553 O\n0.865722 0.893143 0.384662 O\n0.390054 0.857227 0.376105 O\n0.642816 0.103467 0.378366 O\n0.615327 0.641626 0.359508 O\n0.867848 0.352541 0.355100 O\n0.106674 0.129306 0.360810 O\n0.393017 0.622061 0.148417 O\n0.615213 0.861014 0.141553 O\n0.893143 0.134278 0.134662 O\n0.857227 0.609946 0.126105 O\n0.103467 0.357184 0.128366 O\n0.641626 0.384673 0.109508 O\n0.352541 0.132152 0.105100 O\n0.129306 0.893326 0.110810 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 4.0804317902592055,
"density_atomic": 0.0964836621815253,
"volume": 580.4091463137153,
"volume_molar": 6.241617102665408,
"formula_full": "Li8 Cr12 Ni4 O32",
"formula_reduced": "Li2Cr3NiO8",
"formula_anonymous": "AB2C3D8",
"energy": -412.95525938,
"energy_per_atom": -7.374201060357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.81925938,
"band_gap": 0.0939000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5873531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.955000Z",
"spacegroup": 76
},
{
"id": "mp-1031928",
"created_at": "2022-09-04T14:39:09.178236Z",
"structure_string": "Ca1 Mg6 Cr1 O8\n1.0\n8.572336 0.000000 -0.000000\n-0.000000 4.429028 0.000000\n-0.000000 0.000000 4.429028\nCa Mg Cr O\n1 6 1 8\ndirect\n0.000000 0.000000 -0.000000 Ca\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255278 0.000000 0.500000 Mg\n0.744722 -0.000000 0.500000 Mg\n0.255278 0.500000 0.000000 Mg\n0.744722 0.500000 -0.000000 Mg\n0.000000 0.500000 0.500000 Cr\n0.265280 0.000000 -0.000000 O\n0.734720 0.000000 0.000000 O\n0.251351 0.500000 0.500000 O\n0.748649 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mg-O",
"density": 3.613221943741326,
"density_atomic": 0.09514893808149129,
"volume": 168.15742059356074,
"volume_molar": 6.32917285408091,
"formula_full": "Ca1 Mg6 Cr1 O8",
"formula_reduced": "CaMg6CrO8",
"formula_anonymous": "ABC6D8",
"energy": -106.39725946,
"energy_per_atom": -6.64982871625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.90225946,
"band_gap": 3.9746,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.001000Z",
"spacegroup": 123
},
{
"id": "mp-1022634",
"created_at": "2022-09-04T14:39:09.180364Z",
"structure_string": "Y2 Mg12 Bi2\n1.0\n5.156460 0.000000 0.000000\n0.000000 6.829206 0.000000\n0.000000 0.000000 11.458226\nY Mg Bi\n2 12 2\ndirect\n0.000000 0.500000 0.331953 Y\n0.000000 0.000000 0.831953 Y\n0.000000 0.237665 0.079558 Mg\n0.000000 0.762335 0.079558 Mg\n0.000000 0.500000 0.836018 Mg\n0.500000 0.262834 0.919698 Mg\n0.500000 0.737166 0.919698 Mg\n0.500000 0.500000 0.668655 Mg\n0.000000 0.737665 0.579558 Mg\n0.000000 0.262335 0.579558 Mg\n0.000000 0.000000 0.336018 Mg\n0.500000 0.762834 0.419698 Mg\n0.500000 0.237166 0.419698 Mg\n0.500000 0.000000 0.168655 Mg\n0.500000 0.500000 0.164864 Bi\n0.500000 0.000000 0.664864 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg-Y",
"density": 3.6521211586187103,
"density_atomic": 0.03965342751792693,
"volume": 403.496015388999,
"volume_molar": 15.186936254822989,
"formula_full": "Y2 Mg12 Bi2",
"formula_reduced": "YMg6Bi",
"formula_anonymous": "ABC6",
"energy": -41.27552402,
"energy_per_atom": -2.57972025125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.27552402,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.661000Z",
"spacegroup": 38
},
{
"id": "mp-1035484",
"created_at": "2022-09-04T14:39:09.186902Z",
"structure_string": "Li1 Mg14 B1 O15\n1.0\n4.286092 0.000000 0.000000\n0.000000 8.400672 0.000000\n0.000000 0.000000 8.581080\nLi Mg B O\n1 14 1 15\ndirect\n0.000000 0.000000 0.008506 Li\n0.000000 0.500000 0.001530 Mg\n0.000000 0.000000 0.508737 Mg\n0.500000 0.756092 0.999949 Mg\n0.500000 0.243908 0.999949 Mg\n0.500000 0.735090 0.499239 Mg\n0.500000 0.264910 0.499239 Mg\n0.500000 0.000000 0.753080 Mg\n0.500000 0.500000 0.745150 Mg\n0.500000 0.000000 0.247324 Mg\n0.500000 0.500000 0.249156 Mg\n0.000000 0.735237 0.756911 Mg\n0.000000 0.264763 0.756911 Mg\n0.000000 0.757466 0.242365 Mg\n0.000000 0.242534 0.242365 Mg\n0.000000 0.500000 0.440745 B\n0.000000 0.500000 0.772298 O\n0.000000 0.000000 0.273090 O\n0.000000 0.500000 0.267560 O\n0.500000 0.748365 0.745846 O\n0.500000 0.251635 0.745846 O\n0.500000 0.751219 0.252714 O\n0.500000 0.248781 0.252714 O\n0.500000 0.000000 0.997896 O\n0.500000 0.500000 0.010766 O\n0.500000 0.000000 0.499790 O\n0.500000 0.500000 0.487561 O\n0.000000 0.746454 0.005001 O\n0.000000 0.253546 0.005001 O\n0.000000 0.670842 0.491382 O\n0.000000 0.329158 0.491382 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Li",
"Mg",
"B",
"O"
],
"chemical_system": "B-Li-Mg-O",
"density": 3.2139732264853325,
"density_atomic": 0.10033309885221492,
"volume": 308.97082173910803,
"volume_molar": 6.002147674986376,
"formula_full": "Li1 Mg14 B1 O15",
"formula_reduced": "LiMg14BO15",
"formula_anonymous": "ABC14D15",
"energy": -190.53597597,
"energy_per_atom": -6.146321805483871,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.23097597,
"band_gap": 4.8947,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.636000Z",
"spacegroup": 25
},
{
"id": "mp-1204397",
"created_at": "2022-09-04T14:39:09.193795Z",
"structure_string": "K2 Mg2 V10 H32 O44\n1.0\n8.615645 -0.191050 2.517800\n2.085187 9.676828 4.408244\n0.082197 -0.063013 11.217402\nK Mg V H O\n2 2 10 32 44\ndirect\n0.663224 0.105249 0.202916 K\n0.336776 0.894751 0.797084 K\n0.218915 0.269272 0.211622 Mg\n0.781085 0.730728 0.788378 Mg\n0.329440 0.488316 0.484044 V\n0.670560 0.511684 0.515956 V\n0.607723 0.221214 0.548122 V\n0.392277 0.778786 0.451878 V\n0.651529 0.450194 0.268769 V\n0.348471 0.549806 0.731231 V\n0.298238 0.258487 0.761667 V\n0.701762 0.741513 0.238333 V\n0.375364 0.716107 0.202671 V\n0.624636 0.283893 0.797329 V\n0.137577 0.492036 0.302618 H\n0.862423 0.507964 0.697382 H\n0.986153 0.475523 0.268808 H\n0.013847 0.524477 0.731192 H\n0.329721 0.019741 0.183307 H\n0.670279 0.980259 0.816693 H\n0.387777 0.130223 0.041601 H\n0.612223 0.869777 0.958399 H\n0.076284 0.834753 0.372444 H\n0.923716 0.165247 0.627556 H\n0.929650 0.762176 0.428083 H\n0.070350 0.237824 0.571917 H\n0.044161 0.110980 0.037162 H\n0.955839 0.889020 0.962838 H\n0.015461 0.970670 0.144865 H\n0.984539 0.029330 0.855135 H\n0.120258 0.381860 0.967684 H\n0.879742 0.618140 0.032316 H\n0.971482 0.343213 0.087407 H\n0.028518 0.656787 0.912593 H\n0.392232 0.242769 0.391740 H\n0.607768 0.757231 0.608260 H\n0.325361 0.103082 0.439021 H\n0.674639 0.896918 0.560979 H\n0.421529 0.447172 0.125023 H\n0.578471 0.552828 0.874977 H\n0.429528 0.405470 0.001087 H\n0.570472 0.594530 0.998913 H\n0.987719 0.114005 0.319452 H\n0.012281 0.885995 0.680548 H\n0.035112 0.143659 0.433740 H\n0.964888 0.856341 0.566260 H\n0.694900 0.104572 0.479058 O\n0.305100 0.895428 0.520942 O\n0.707825 0.175813 0.688286 O\n0.292175 0.824187 0.311714 O\n0.479159 0.352558 0.409472 O\n0.520841 0.647442 0.590528 O\n0.244958 0.581169 0.342859 O\n0.755042 0.418831 0.657141 O\n0.207170 0.375476 0.594895 O\n0.792830 0.624524 0.405105 O\n0.480370 0.404631 0.619186 O\n0.519630 0.595369 0.380814 O\n0.747545 0.335681 0.198294 O\n0.252455 0.664319 0.801706 O\n0.783708 0.576082 0.196789 O\n0.216292 0.423918 0.803211 O\n0.502157 0.554759 0.163751 O\n0.497843 0.445241 0.836249 O\n0.428950 0.156848 0.656848 O\n0.571050 0.843152 0.343152 O\n0.555000 0.797160 0.130389 O\n0.445000 0.202840 0.869611 O\n0.163015 0.165124 0.854262 O\n0.836985 0.834876 0.145738 O\n0.265644 0.627544 0.561411 O\n0.734356 0.372456 0.438589 O\n0.272493 0.790055 0.085603 O\n0.727507 0.209945 0.914397 O\n0.093561 0.429424 0.283690 O\n0.906439 0.570576 0.716310 O\n0.360658 0.110168 0.139193 O\n0.639342 0.889832 0.860807 O\n0.962606 0.846470 0.414332 O\n0.037394 0.153530 0.585668 O\n0.988384 0.068963 0.128578 O\n0.011616 0.931037 0.871422 O\n0.083954 0.348168 0.065877 O\n0.916046 0.651832 0.934123 O\n0.354687 0.183205 0.362184 O\n0.645313 0.816795 0.637816 O\n0.397639 0.378032 0.099743 O\n0.602361 0.621968 0.900257 O\n0.066663 0.143345 0.340987 O\n0.933337 0.856655 0.659013 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"K",
"Mg",
"V",
"H",
"O"
],
"chemical_system": "H-K-Mg-O-V",
"density": 2.4253055039461993,
"density_atomic": 0.09577751406764333,
"volume": 939.6777612795115,
"volume_molar": 6.287635274963217,
"formula_full": "K2 Mg2 V10 H32 O44",
"formula_reduced": "KMgV5(H8O11)2",
"formula_anonymous": "ABC5D16E22",
"energy": -585.03924104,
"energy_per_atom": -6.500436011555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.81124104,
"band_gap": 2.4770000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001198,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.259000Z",
"spacegroup": 2
},
{
"id": "mp-12386",
"created_at": "2022-09-04T14:39:09.207898Z",
"structure_string": "Er2 Si6 Ni2\n1.0\n1.961012 -10.489838 0.000000\n1.961012 10.489838 0.000000\n0.000000 0.000000 3.924526\nEr Si Ni\n2 6 2\ndirect\n0.668846 0.331154 0.500000 Er\n0.331154 0.668846 0.500000 Er\n0.556198 0.443802 0.000000 Si\n0.443802 0.556198 0.000000 Si\n0.781934 0.218066 0.000000 Si\n0.218066 0.781934 0.000000 Si\n0.056133 0.943867 0.500000 Si\n0.943867 0.056133 0.500000 Si\n0.889183 0.110817 0.000000 Ni\n0.110817 0.889183 0.000000 Ni\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Er",
"Si",
"Ni"
],
"chemical_system": "Er-Ni-Si",
"density": 6.38068210673432,
"density_atomic": 0.061934660489828645,
"volume": 161.46047981714975,
"volume_molar": 9.723377366360149,
"formula_full": "Er2 Si6 Ni2",
"formula_reduced": "ErSi3Ni",
"formula_anonymous": "ABC3",
"energy": -59.64020074,
"energy_per_atom": -5.964020074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.06620074,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011108,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.191000Z",
"spacegroup": 65
},
{
"id": "mp-1039906",
"created_at": "2022-09-04T14:39:09.207772Z",
"structure_string": "Sr1 Mg30 Si1 O32\n1.0\n8.630373 0.000000 0.000000\n0.000000 8.630373 0.000000\n0.000000 0.000000 8.635503\nSr Mg Si O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246289 0.246289 0.000000 Mg\n0.246289 0.753711 0.000000 Mg\n0.753711 0.246289 0.000000 Mg\n0.753711 0.753711 0.000000 Mg\n0.249595 0.249595 0.500000 Mg\n0.249595 0.750405 0.500000 Mg\n0.750405 0.249595 0.500000 Mg\n0.750405 0.750405 0.500000 Mg\n0.000000 0.250920 0.252022 Mg\n0.000000 0.749080 0.252022 Mg\n0.500000 0.244848 0.255164 Mg\n0.500000 0.755152 0.255164 Mg\n0.000000 0.250920 0.747978 Mg\n0.000000 0.749080 0.747978 Mg\n0.500000 0.244848 0.744836 Mg\n0.500000 0.755152 0.744836 Mg\n0.250920 0.000000 0.252022 Mg\n0.244848 0.500000 0.255164 Mg\n0.749080 0.000000 0.252022 Mg\n0.755152 0.500000 0.255164 Mg\n0.250920 0.000000 0.747978 Mg\n0.244848 0.500000 0.744836 Mg\n0.749080 0.000000 0.747978 Mg\n0.755152 0.500000 0.744836 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.260916 O\n0.000000 0.500000 0.255277 O\n0.500000 0.000000 0.255277 O\n0.500000 0.500000 0.270199 O\n0.000000 0.000000 0.739084 O\n0.000000 0.500000 0.744723 O\n0.500000 0.000000 0.744723 O\n0.500000 0.500000 0.729801 O\n0.249690 0.249690 0.249474 O\n0.249690 0.750310 0.249474 O\n0.750310 0.249690 0.249474 O\n0.750310 0.750310 0.249474 O\n0.249690 0.249690 0.750526 O\n0.249690 0.750310 0.750526 O\n0.750310 0.249690 0.750526 O\n0.750310 0.750310 0.750526 O\n0.000000 0.256114 0.000000 O\n0.000000 0.743886 0.000000 O\n0.500000 0.230651 0.000000 O\n0.500000 0.769349 0.000000 O\n0.000000 0.250546 0.500000 O\n0.000000 0.749454 0.500000 O\n0.500000 0.246465 0.500000 O\n0.500000 0.753535 0.500000 O\n0.256114 0.000000 0.000000 O\n0.230651 0.500000 0.000000 O\n0.743886 0.000000 0.000000 O\n0.769349 0.500000 0.000000 O\n0.250546 0.000000 0.500000 O\n0.246465 0.500000 0.500000 O\n0.749454 0.000000 0.500000 O\n0.753535 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Sr",
"density": 3.502916457914445,
"density_atomic": 0.09950231897479231,
"volume": 643.2010897777529,
"volume_molar": 6.052261718167227,
"formula_full": "Sr1 Mg30 Si1 O32",
"formula_reduced": "SrMg30SiO32",
"formula_anonymous": "ABC30D32",
"energy": -401.24303742,
"energy_per_atom": -6.2694224596875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.25903742,
"band_gap": 1.7525000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.038000Z",
"spacegroup": 123
},
{
"id": "mp-861979",
"created_at": "2022-09-04T14:39:09.214029Z",
"structure_string": "Ir4 S6\n1.0\n5.578034 -3.013903 0.000000\n5.578034 3.013903 0.000000\n3.949573 0.000000 4.959733\nIr S\n4 6\ndirect\n0.851702 0.851702 0.851702 Ir\n0.648298 0.648298 0.648298 Ir\n0.351702 0.351702 0.351702 Ir\n0.148298 0.148298 0.148298 Ir\n0.546499 0.953501 0.250000 S\n0.953501 0.250000 0.546499 S\n0.250000 0.546499 0.953501 S\n0.750000 0.453501 0.046499 S\n0.046499 0.750000 0.453501 S\n0.453501 0.046499 0.750000 S\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ir",
"S"
],
"chemical_system": "Ir-S",
"density": 9.571727886251459,
"density_atomic": 0.059965475103815516,
"volume": 166.76262437156467,
"volume_molar": 10.04267997472569,
"formula_full": "Ir4 S6",
"formula_reduced": "Ir2S3",
"formula_anonymous": "A2B3",
"energy": -66.84619305999999,
"energy_per_atom": -6.684619305999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.82819306,
"band_gap": 1.1376999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.566000Z",
"spacegroup": 167
},
{
"id": "mp-1221062",
"created_at": "2022-09-04T14:39:06.897513Z",
"structure_string": "Na1 Nd3 Ti3 Mn1 O12\n1.0\n5.499195 0.000000 0.000000\n0.012090 5.656948 0.000000\n0.032851 0.017159 7.885426\nNa Nd Ti Mn O\n1 3 3 1 12\ndirect\n0.497258 0.481868 0.249795 Na\n0.017041 0.949638 0.241615 Nd\n0.512514 0.550893 0.762916 Nd\n0.988599 0.051298 0.754506 Nd\n0.498357 0.021090 0.503802 Ti\n0.009893 0.511686 0.491451 Ti\n0.503607 0.004210 0.016336 Ti\n0.004033 0.495806 0.006750 Mn\n0.587411 0.023113 0.253804 O\n0.916462 0.518494 0.266886 O\n0.413663 0.971889 0.738663 O\n0.093895 0.472249 0.734175 O\n0.784599 0.804147 0.952892 O\n0.707510 0.272940 0.555983 O\n0.203987 0.197230 0.459679 O\n0.311249 0.720506 0.039027 O\n0.204607 0.177011 0.030355 O\n0.270076 0.723721 0.453331 O\n0.776420 0.780696 0.549060 O\n0.698819 0.271513 0.938975 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-Na-Nd-O-Ti",
"density": 5.728489056433703,
"density_atomic": 0.0815311425869986,
"volume": 245.30503762606793,
"volume_molar": 7.386307328606387,
"formula_full": "Na1 Nd3 Ti3 Mn1 O12",
"formula_reduced": "NaNd3Ti3MnO12",
"formula_anonymous": "ABC3D3E12",
"energy": -175.88603215,
"energy_per_atom": -8.7943016075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.97403215,
"band_gap": 1.0561999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0172513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.519000Z",
"spacegroup": 1
}
]
}