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_stable&page=10138",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=10136",
"results": [
{
"id": "mp-1518035",
"created_at": "2022-09-04T14:45:22.893324Z",
"structure_string": "Ba4 Sr4 Gd4 Bi4 O24\n1.0\n8.668279 0.000000 0.000000\n0.000000 8.675814 0.000000\n0.000000 0.000000 8.684530\nBa Sr Gd Bi O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.250000 Gd\n0.750000 0.250000 0.750000 Gd\n0.250000 0.750000 0.750000 Gd\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.991691 0.214259 0.288723 O\n0.008309 0.785741 0.288723 O\n0.008309 0.214259 0.711277 O\n0.991691 0.785741 0.711277 O\n0.277382 0.992628 0.220316 O\n0.277382 0.007372 0.779684 O\n0.722618 0.007372 0.220316 O\n0.722618 0.992628 0.779684 O\n0.207975 0.281351 0.991701 O\n0.792025 0.281351 0.008299 O\n0.207975 0.718649 0.008299 O\n0.792025 0.718649 0.991701 O\n0.508309 0.285741 0.211277 O\n0.491691 0.714259 0.211277 O\n0.491691 0.285741 0.788723 O\n0.508309 0.714259 0.788723 O\n0.222618 0.507372 0.279684 O\n0.222618 0.492628 0.720316 O\n0.777382 0.492628 0.279684 O\n0.777382 0.507372 0.720316 O\n0.292025 0.218649 0.508299 O\n0.707975 0.218649 0.491701 O\n0.292025 0.781351 0.491701 O\n0.707975 0.781351 0.508299 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Gd",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Gd-O-Sr",
"density": 6.9885366633638215,
"density_atomic": 0.061244988542551636,
"volume": 653.1146621442978,
"volume_molar": 9.83287106963201,
"formula_full": "Ba4 Sr4 Gd4 Bi4 O24",
"formula_reduced": "BaSrGdBiO6",
"formula_anonymous": "ABCDE6",
"energy": -316.83134461,
"energy_per_atom": -7.9207836152499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.34334461,
"band_gap": 1.6166,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.336000Z",
"spacegroup": 48
},
{
"id": "mp-1180067",
"created_at": "2022-09-04T14:45:22.899137Z",
"structure_string": "Nd2 Br6 O36\n1.0\n5.366063 -9.308828 0.000000\n5.366063 9.308828 0.000000\n0.000000 0.000000 7.664435\nNd Br O\n2 6 36\ndirect\n0.331661 0.668339 0.279871 Nd\n0.668339 0.331661 0.779871 Nd\n0.147530 0.852470 0.280787 Br\n0.150318 0.297806 0.299228 Br\n0.702194 0.849682 0.299228 Br\n0.852470 0.147530 0.780787 Br\n0.849682 0.702194 0.799228 Br\n0.297806 0.150318 0.799228 Br\n0.408310 0.591690 0.858431 O\n0.408740 0.805803 0.835916 O\n0.194197 0.591260 0.835916 O\n0.591690 0.408310 0.358431 O\n0.591260 0.194197 0.335916 O\n0.805803 0.408740 0.335916 O\n0.420628 0.579372 0.502581 O\n0.413415 0.845903 0.503692 O\n0.154097 0.586585 0.503692 O\n0.579372 0.420628 0.002581 O\n0.586585 0.154097 0.003692 O\n0.845903 0.413415 0.003692 O\n0.263858 0.736142 0.906518 O\n0.263427 0.524334 0.929485 O\n0.475666 0.736573 0.929485 O\n0.736142 0.263858 0.406518 O\n0.736573 0.475666 0.429485 O\n0.524334 0.263427 0.429485 O\n0.582238 0.910806 0.284731 O\n0.086746 0.670964 0.268837 O\n0.331065 0.417534 0.277858 O\n0.582466 0.668935 0.277858 O\n0.089194 0.417762 0.284731 O\n0.329036 0.913254 0.268837 O\n0.417762 0.089194 0.784731 O\n0.913254 0.329036 0.768837 O\n0.668935 0.582466 0.777858 O\n0.417534 0.331065 0.777858 O\n0.910806 0.582238 0.784731 O\n0.670964 0.086746 0.768837 O\n0.110480 0.889520 0.476056 O\n0.118299 0.229461 0.498132 O\n0.770539 0.881701 0.498132 O\n0.889520 0.110480 0.976056 O\n0.881701 0.770539 0.998132 O\n0.229461 0.118299 0.998132 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Nd",
"Br",
"O"
],
"chemical_system": "Br-Nd-O",
"density": 2.914410629775509,
"density_atomic": 0.0574634586855406,
"volume": 765.7039970528544,
"volume_molar": 10.47994829715208,
"formula_full": "Nd2 Br6 O36",
"formula_reduced": "Nd(BrO6)3",
"formula_anonymous": "AB3C18",
"energy": -189.12714341000003,
"energy_per_atom": -4.298344168409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.12714341000003,
"band_gap": 0.6696,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0002778,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.163000Z",
"spacegroup": 36
},
{
"id": "mp-1223544",
"created_at": "2022-09-04T14:45:22.935034Z",
"structure_string": "K1 Ba2 Bi2 O9\n1.0\n2.995438 -5.188251 0.000000\n2.995438 5.188251 0.000000\n0.000000 0.000000 7.935856\nK Ba Bi O\n1 2 2 9\ndirect\n0.000000 0.000000 0.000000 K\n0.666667 0.333333 0.357071 Ba\n0.333333 0.666667 0.642929 Ba\n0.333333 0.666667 0.155045 Bi\n0.666667 0.333333 0.844955 Bi\n0.500000 0.000000 0.000000 O\n0.820674 0.641348 0.669527 O\n0.179326 0.358652 0.330473 O\n0.820674 0.179326 0.669527 O\n0.179326 0.820674 0.330473 O\n0.500000 0.500000 0.000000 O\n0.641348 0.820674 0.330473 O\n0.000000 0.500000 0.000000 O\n0.358652 0.179326 0.669527 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Ba",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-K-O",
"density": 5.895262911307364,
"density_atomic": 0.05675745949694944,
"volume": 246.66361257329464,
"volume_molar": 10.610307109189186,
"formula_full": "K1 Ba2 Bi2 O9",
"formula_reduced": "KBa2Bi2O9",
"formula_anonymous": "AB2C2D9",
"energy": -80.01675890000001,
"energy_per_atom": -5.715482778571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.8337589,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0056506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.307000Z",
"spacegroup": 164
},
{
"id": "mp-850286",
"created_at": "2022-09-04T14:45:22.902375Z",
"structure_string": "Ni1 P6 W3 O24\n1.0\n8.923254 -0.061505 -0.042852\n4.677635 7.599209 -0.042852\n4.677635 2.592377 7.143487\nNi P W O\n1 6 3 24\ndirect\n0.858639 0.858639 0.858639 Ni\n0.034633 0.751673 0.469877 P\n0.469877 0.034633 0.751673 P\n0.751673 0.469877 0.034633 P\n0.245562 0.539996 0.962889 P\n0.539996 0.962889 0.245562 P\n0.962889 0.245562 0.539996 P\n0.141843 0.141843 0.141843 W\n0.356385 0.356385 0.356385 W\n0.641813 0.641813 0.641813 W\n0.124884 0.297057 0.498865 O\n0.297057 0.498865 0.124884 O\n0.056367 0.923142 0.287205 O\n0.498865 0.124884 0.297057 O\n0.210219 0.583576 0.424726 O\n0.013720 0.769976 0.636091 O\n0.287205 0.056367 0.923142 O\n0.424726 0.210219 0.583576 O\n0.583576 0.424726 0.210219 O\n0.225989 0.363859 0.987706 O\n0.083316 0.713167 0.942100 O\n0.363859 0.987706 0.225989 O\n0.636091 0.013720 0.769976 O\n0.923142 0.287205 0.056367 O\n0.769976 0.636091 0.013720 O\n0.430317 0.558291 0.786499 O\n0.558291 0.786499 0.430317 O\n0.713167 0.942100 0.083316 O\n0.987706 0.225989 0.363859 O\n0.786499 0.430317 0.558291 O\n0.499627 0.858768 0.721223 O\n0.942100 0.083316 0.713167 O\n0.721223 0.499627 0.858768 O\n0.858768 0.721223 0.499627 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ni",
"P",
"W",
"O"
],
"chemical_system": "Ni-O-P-W",
"density": 4.011598952766689,
"density_atomic": 0.06960653599207771,
"volume": 488.45987686946125,
"volume_molar": 8.651688629765188,
"formula_full": "Ni1 P6 W3 O24",
"formula_reduced": "NiP6(WO8)3",
"formula_anonymous": "AB3C6D24",
"energy": -278.42926274,
"energy_per_atom": -8.189095962941177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.08626274,
"band_gap": 1.9379,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.679000Z",
"spacegroup": 146
},
{
"id": "mp-11222",
"created_at": "2022-09-04T14:45:22.908705Z",
"structure_string": "Sm3 Al1\n1.0\n4.848246 0.000000 0.000000\n0.000000 4.848246 0.000000\n0.000000 0.000000 4.848246\nSm Al\n3 1\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Al\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sm",
"Al"
],
"chemical_system": "Al-Sm",
"density": 6.965927641108263,
"density_atomic": 0.035099913635449835,
"volume": 113.96039436291156,
"volume_molar": 17.157138397964097,
"formula_full": "Sm3 Al1",
"formula_reduced": "Sm3Al",
"formula_anonymous": "AB3",
"energy": -18.59287538,
"energy_per_atom": -4.648218845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.59287538,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040575,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.537000Z",
"spacegroup": 221
},
{
"id": "mp-1516495",
"created_at": "2022-09-04T14:45:22.910591Z",
"structure_string": "Eu2 Zr1 Nb1 O6\n1.0\n0.000000 -4.136057 -4.136057\n4.136057 0.000000 -4.136057\n4.136057 -4.136057 -0.000000\nEu Zr Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Zr\n-0.000000 0.000000 -0.000000 Nb\n0.753939 0.246061 0.246061 O\n0.246061 0.753939 0.753939 O\n0.753939 0.246061 0.753939 O\n0.246061 0.753939 0.246061 O\n0.753939 0.753939 0.246061 O\n0.246061 0.246061 0.753939 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Eu",
"Zr",
"Nb",
"O"
],
"chemical_system": "Eu-Nb-O-Zr",
"density": 6.85351138703199,
"density_atomic": 0.0706659917880177,
"volume": 141.51078541425954,
"volume_molar": 8.521978688228259,
"formula_full": "Eu2 Zr1 Nb1 O6",
"formula_reduced": "Eu2ZrNbO6",
"formula_anonymous": "ABC2D6",
"energy": -102.08580019,
"energy_per_atom": -10.208580019,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.96380019,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.599176,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.593000Z",
"spacegroup": 225
},
{
"id": "mp-3949",
"created_at": "2022-09-04T14:45:22.911270Z",
"structure_string": "K28 Li4 Si32\n1.0\n12.561309 0.000000 0.000000\n0.000000 12.561309 0.000000\n0.000000 0.000000 12.561309\nK Li Si\n28 4 32\ndirect\n0.273088 0.810394 0.043466 K\n0.043466 0.273088 0.810394 K\n0.726912 0.310394 0.456534 K\n0.226912 0.189606 0.543466 K\n0.456534 0.726912 0.310394 K\n0.189606 0.543466 0.226912 K\n0.310394 0.456534 0.726912 K\n0.810394 0.043466 0.273088 K\n0.310394 0.043466 0.226912 K\n0.226912 0.310394 0.043466 K\n0.043466 0.226912 0.310394 K\n0.456534 0.773088 0.810394 K\n0.543466 0.226912 0.189606 K\n0.956534 0.726912 0.189606 K\n0.273088 0.689606 0.543466 K\n0.773088 0.810394 0.456534 K\n0.543466 0.273088 0.689606 K\n0.810394 0.456534 0.773088 K\n0.689606 0.543466 0.273088 K\n0.189606 0.956534 0.726912 K\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.956534 0.773088 0.689606 K\n0.773088 0.689606 0.956534 K\n0.689606 0.956534 0.773088 K\n0.726912 0.189606 0.956534 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.197944 0.567674 0.947546 Si\n0.947546 0.197944 0.567674 Si\n0.802056 0.067674 0.552454 Si\n0.302056 0.432326 0.447546 Si\n0.552454 0.802056 0.067674 Si\n0.432326 0.447546 0.302056 Si\n0.067674 0.552454 0.802056 Si\n0.567674 0.947546 0.197944 Si\n0.067674 0.947546 0.302056 Si\n0.302056 0.067674 0.947546 Si\n0.947546 0.302056 0.067674 Si\n0.552454 0.697944 0.567674 Si\n0.802056 0.432326 0.052454 Si\n0.447546 0.302056 0.432326 Si\n0.197944 0.932326 0.447546 Si\n0.697944 0.567674 0.552454 Si\n0.447546 0.197944 0.932326 Si\n0.567674 0.552454 0.697944 Si\n0.932326 0.447546 0.197944 Si\n0.432326 0.052454 0.802056 Si\n0.304612 0.304612 0.304612 Si\n0.195388 0.695388 0.804612 Si\n0.804612 0.195388 0.695388 Si\n0.695388 0.804612 0.195388 Si\n0.695388 0.695388 0.695388 Si\n0.804612 0.304612 0.195388 Si\n0.195388 0.804612 0.304612 Si\n0.304612 0.195388 0.804612 Si\n0.052454 0.697944 0.932326 Si\n0.697944 0.932326 0.052454 Si\n0.052454 0.802056 0.432326 Si\n0.932326 0.052454 0.697944 Si\n",
"nsites": 64,
"nelements": 3,
"elements": [
"K",
"Li",
"Si"
],
"chemical_system": "K-Li-Si",
"density": 1.6934210297067658,
"density_atomic": 0.032290537681647295,
"volume": 1982.0047789534067,
"volume_molar": 18.649862134140783,
"formula_full": "K28 Li4 Si32",
"formula_reduced": "K7LiSi8",
"formula_anonymous": "AB7C8",
"energy": -216.71245404,
"energy_per_atom": -3.386132094375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.98445404,
"band_gap": 1.6126999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0109036,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.965000Z",
"spacegroup": 205
},
{
"id": "mp-1247538",
"created_at": "2022-09-04T14:45:22.921584Z",
"structure_string": "Zr4 Mn4 N8\n1.0\n6.383050 0.000000 0.000000\n0.000000 7.390480 0.000000\n0.000000 0.000000 4.441506\nZr Mn N\n4 4 8\ndirect\n0.594869 0.370302 0.935534 Zr\n0.405131 0.629698 0.435534 Zr\n0.905131 0.870302 0.435534 Zr\n0.094869 0.129698 0.935534 Zr\n0.578225 0.873032 0.935808 Mn\n0.421775 0.126968 0.435808 Mn\n0.921775 0.373032 0.435808 Mn\n0.078225 0.626968 0.935808 Mn\n0.582457 0.378251 0.435605 N\n0.417543 0.621749 0.935605 N\n0.917543 0.878251 0.935605 N\n0.082457 0.121749 0.435605 N\n0.571818 0.878853 0.434052 N\n0.428182 0.121147 0.934052 N\n0.928182 0.378853 0.934052 N\n0.071818 0.621147 0.434052 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"N"
],
"chemical_system": "Mn-N-Zr",
"density": 5.521599110907156,
"density_atomic": 0.07636402956263982,
"volume": 209.52273068402621,
"volume_molar": 7.886096103742357,
"formula_full": "Zr4 Mn4 N8",
"formula_reduced": "ZrMnN2",
"formula_anonymous": "ABC2",
"energy": -154.60137887000002,
"energy_per_atom": -9.662586179375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.71337887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.8782781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.402000Z",
"spacegroup": 62
},
{
"id": "mp-14046",
"created_at": "2022-09-04T14:45:22.923792Z",
"structure_string": "Mn12 V8 Si12 O48\n1.0\n-5.996462 5.996462 5.996462\n5.996462 -5.996462 5.996462\n5.996462 5.996462 -5.996462\nMn V Si O\n12 8 12 48\ndirect\n0.875000 0.625000 0.250000 Mn\n0.625000 0.250000 0.875000 Mn\n0.875000 0.750000 0.625000 Mn\n0.750000 0.625000 0.875000 Mn\n0.250000 0.875000 0.625000 Mn\n0.625000 0.875000 0.750000 Mn\n0.125000 0.375000 0.750000 Mn\n0.375000 0.750000 0.125000 Mn\n0.125000 0.250000 0.375000 Mn\n0.250000 0.375000 0.125000 Mn\n0.750000 0.125000 0.375000 Mn\n0.375000 0.125000 0.250000 Mn\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.125000 0.875000 0.250000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.250000 0.125000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.693731 0.088063 0.709089 O\n0.105668 0.984642 0.693731 O\n0.709089 0.515358 0.621026 O\n0.621026 0.709089 0.515358 O\n0.878974 0.394332 0.088063 O\n0.088063 0.878974 0.394332 O\n0.984642 0.693731 0.105668 O\n0.411937 0.105668 0.621026 O\n0.394332 0.806269 0.515358 O\n0.984642 0.790911 0.878974 O\n0.105668 0.621026 0.411937 O\n0.515358 0.394332 0.806269 O\n0.790911 0.878974 0.984642 O\n0.709089 0.693731 0.088063 O\n0.088063 0.709089 0.693731 O\n0.621026 0.411937 0.105668 O\n0.790911 0.411937 0.806269 O\n0.806269 0.515358 0.394332 O\n0.806269 0.790911 0.411937 O\n0.878974 0.984642 0.790911 O\n0.484642 0.378974 0.290911 O\n0.394332 0.088063 0.878974 O\n0.693731 0.105668 0.984642 O\n0.515358 0.621026 0.709089 O\n0.306269 0.911937 0.290911 O\n0.894332 0.015358 0.306269 O\n0.290911 0.484642 0.378974 O\n0.378974 0.290911 0.484642 O\n0.121026 0.605668 0.911937 O\n0.911937 0.121026 0.605668 O\n0.015358 0.306269 0.894332 O\n0.588063 0.894332 0.378974 O\n0.605668 0.193731 0.484642 O\n0.015358 0.209089 0.121026 O\n0.894332 0.378974 0.588063 O\n0.484642 0.605668 0.193731 O\n0.209089 0.121026 0.015358 O\n0.290911 0.306269 0.911937 O\n0.911937 0.290911 0.306269 O\n0.378974 0.588063 0.894332 O\n0.209089 0.588063 0.193731 O\n0.193731 0.484642 0.605668 O\n0.193731 0.209089 0.588063 O\n0.121026 0.015358 0.209089 O\n0.588063 0.193731 0.209089 O\n0.605668 0.911937 0.121026 O\n0.306269 0.894332 0.015358 O\n0.411937 0.806269 0.790911 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mn",
"V",
"Si",
"O"
],
"chemical_system": "Mn-O-Si-V",
"density": 4.181391439084817,
"density_atomic": 0.09275658224933264,
"volume": 862.4724850788213,
"volume_molar": 6.4924133834645765,
"formula_full": "Mn12 V8 Si12 O48",
"formula_reduced": "Mn3V2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -698.40925407,
"energy_per_atom": -8.730115675875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -631.81725407,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 76.0478169,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.602000Z",
"spacegroup": 230
},
{
"id": "mp-540812",
"created_at": "2022-09-04T14:45:22.925796Z",
"structure_string": "Sr8 Cu4 F24\n1.0\n5.812860 0.000000 0.000000\n0.000000 5.812860 0.000000\n0.000000 0.000000 16.584803\nSr Cu F\n8 4 24\ndirect\n0.000000 0.500000 0.162400 Sr\n0.500000 0.000000 0.837600 Sr\n0.000000 0.500000 0.837600 Sr\n0.500000 0.000000 0.162400 Sr\n0.000000 0.000000 0.338587 Sr\n0.000000 0.000000 0.661413 Sr\n0.500000 0.500000 0.661413 Sr\n0.500000 0.500000 0.338587 Sr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.327606 0.328031 0.080642 F\n0.328031 0.672394 0.919358 F\n0.671969 0.327606 0.919358 F\n0.672394 0.671969 0.080642 F\n0.828031 0.827606 0.919358 F\n0.171969 0.172394 0.919358 F\n0.172394 0.828031 0.080642 F\n0.827606 0.171969 0.080642 F\n0.242201 0.250859 0.250502 F\n0.250859 0.757799 0.749498 F\n0.749141 0.242201 0.749498 F\n0.757799 0.749141 0.250502 F\n0.750859 0.742201 0.749498 F\n0.249141 0.257799 0.749498 F\n0.257799 0.750859 0.250502 F\n0.742201 0.249141 0.250502 F\n0.334894 0.166943 0.418925 F\n0.166943 0.665106 0.581075 F\n0.833057 0.334894 0.581075 F\n0.665106 0.833057 0.418925 F\n0.666943 0.834894 0.581075 F\n0.333057 0.165106 0.581075 F\n0.165106 0.666943 0.418925 F\n0.834894 0.333057 0.418925 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Cu",
"F"
],
"chemical_system": "Cu-F-Sr",
"density": 4.181369939228023,
"density_atomic": 0.06424102429669758,
"volume": 560.3895702804142,
"volume_molar": 9.37429131295713,
"formula_full": "Sr8 Cu4 F24",
"formula_reduced": "Sr2CuF6",
"formula_anonymous": "AB2C6",
"energy": -198.41797188,
"energy_per_atom": -5.51161033,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.32997188,
"band_gap": 0.0232,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0013734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.388000Z",
"spacegroup": 117
},
{
"id": "mp-1193630",
"created_at": "2022-09-04T14:45:22.927079Z",
"structure_string": "K2 I6 O18\n1.0\n8.178075 0.000000 0.000000\n2.702733 7.780183 0.000000\n4.068791 2.146202 6.836296\nK I O\n2 6 18\ndirect\n0.268350 0.284648 0.243837 K\n0.731650 0.715352 0.756163 K\n0.195845 0.807608 0.249028 I\n0.804155 0.192392 0.750972 I\n0.766023 0.263573 0.225433 I\n0.233977 0.736427 0.774567 I\n0.702548 0.791129 0.221987 I\n0.297452 0.208871 0.778013 I\n0.210171 0.568160 0.404462 O\n0.789829 0.431840 0.595538 O\n0.166262 0.920300 0.417842 O\n0.833738 0.079700 0.582158 O\n0.877570 0.452184 0.180239 O\n0.122430 0.547816 0.819761 O\n0.521954 0.333535 0.394466 O\n0.478046 0.666465 0.605534 O\n0.533874 0.773219 0.143684 O\n0.466126 0.226781 0.856316 O\n0.935672 0.810676 0.342159 O\n0.064328 0.189324 0.657841 O\n0.601676 0.014442 0.254720 O\n0.398324 0.985558 0.745280 O\n0.735114 0.354471 0.996142 O\n0.264886 0.645529 0.003858 O\n0.887017 0.865307 0.966511 O\n0.112983 0.134693 0.033489 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"K",
"I",
"O"
],
"chemical_system": "I-K-O",
"density": 4.304743363674129,
"density_atomic": 0.0597738993465402,
"volume": 434.97245928803403,
"volume_molar": 10.074866832907347,
"formula_full": "K2 I6 O18",
"formula_reduced": "K(IO3)3",
"formula_anonymous": "AB3C9",
"energy": -121.95110405,
"energy_per_atom": -4.690427078846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.58510405,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0020832,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.630000Z",
"spacegroup": 2
},
{
"id": "mp-725465",
"created_at": "2022-09-04T14:45:22.937839Z",
"structure_string": "Rb8 I4 O4\n1.0\n5.548510 0.000000 0.000000\n0.000000 8.073620 0.000000\n0.000000 0.000000 12.983098\nRb I O\n8 4 4\ndirect\n0.250000 0.651460 0.948684 Rb\n0.250000 0.151460 0.551316 Rb\n0.750000 0.348540 0.051316 Rb\n0.750000 0.848540 0.448684 Rb\n0.250000 0.607439 0.270221 Rb\n0.250000 0.107439 0.229779 Rb\n0.750000 0.392561 0.729779 Rb\n0.750000 0.892561 0.770221 Rb\n0.250000 0.658640 0.624768 I\n0.250000 0.158640 0.875232 I\n0.750000 0.341360 0.375232 I\n0.750000 0.841360 0.124768 I\n0.250000 0.899506 0.389793 O\n0.250000 0.399506 0.110207 O\n0.750000 0.100494 0.610207 O\n0.750000 0.600494 0.889793 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"I",
"O"
],
"chemical_system": "I-O-Rb",
"density": 3.584211570184807,
"density_atomic": 0.027510404088730733,
"volume": 581.5981455014027,
"volume_molar": 21.890411862277546,
"formula_full": "Rb8 I4 O4",
"formula_reduced": "Rb2IO",
"formula_anonymous": "ABC2",
"energy": -54.71619959,
"energy_per_atom": -3.419762474375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.45219959,
"band_gap": 0.5378000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.003129,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.096000Z",
"spacegroup": 62
}
]
}