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=-decomposes_to&page=59",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=57",
"results": [
{
"id": "mp-1200971",
"created_at": "2022-09-04T14:46:12.109893Z",
"structure_string": "Sc8 Nb12 Ge16\n1.0\n6.869261 0.000000 0.000000\n0.000000 7.053509 0.000000\n0.000000 0.000000 13.385394\nSc Nb Ge\n8 12 16\ndirect\n0.494142 0.676782 0.593907 Sc\n0.994142 0.823218 0.906093 Sc\n0.505858 0.323218 0.093907 Sc\n0.005858 0.176782 0.406093 Sc\n0.505858 0.323218 0.406093 Sc\n0.005858 0.176782 0.093907 Sc\n0.494142 0.676782 0.906093 Sc\n0.994142 0.823218 0.593907 Sc\n0.659777 0.169276 0.625492 Nb\n0.159777 0.330724 0.874508 Nb\n0.340223 0.830724 0.125492 Nb\n0.840223 0.669276 0.374508 Nb\n0.340223 0.830724 0.374508 Nb\n0.840223 0.669276 0.125492 Nb\n0.659777 0.169276 0.874508 Nb\n0.159777 0.330724 0.625492 Nb\n0.835691 0.489591 0.750000 Nb\n0.335691 0.010409 0.750000 Nb\n0.164309 0.510409 0.250000 Nb\n0.664309 0.989591 0.250000 Nb\n0.681203 0.966040 0.459574 Ge\n0.181203 0.533960 0.040426 Ge\n0.318797 0.033960 0.959574 Ge\n0.818797 0.466040 0.540426 Ge\n0.318797 0.033960 0.540426 Ge\n0.818797 0.466040 0.959574 Ge\n0.681203 0.966040 0.040426 Ge\n0.181203 0.533960 0.459574 Ge\n0.459765 0.385007 0.750000 Ge\n0.959765 0.114993 0.750000 Ge\n0.540235 0.614993 0.250000 Ge\n0.040235 0.885007 0.250000 Ge\n0.695371 0.851770 0.750000 Ge\n0.195371 0.648230 0.750000 Ge\n0.304629 0.148230 0.250000 Ge\n0.804629 0.351770 0.250000 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sc",
"Nb",
"Ge"
],
"chemical_system": "Ge-Nb-Sc",
"density": 6.751090540490721,
"density_atomic": 0.05550806636838322,
"volume": 648.5543877728229,
"volume_molar": 10.849127260232118,
"formula_full": "Sc8 Nb12 Ge16",
"formula_reduced": "Sc2Nb3Ge4",
"formula_anonymous": "A2B3C4",
"energy": -271.60590654,
"energy_per_atom": -7.544608514999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.60590654,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003832,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.560000Z",
"spacegroup": 62
},
{
"id": "mp-22053",
"created_at": "2022-09-04T14:46:12.112119Z",
"structure_string": "Fe1 Cu2 Ge1 S4\n1.0\n-2.669356 2.669356 5.233678\n2.669356 -2.669356 5.233678\n2.669356 2.669356 -5.233678\nFe Cu Ge S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.375738 0.876222 0.000000 S\n0.876222 0.375738 0.000000 S\n0.624262 0.624262 0.500483 S\n0.123778 0.123778 0.499517 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Fe",
"Cu",
"Ge",
"S"
],
"chemical_system": "Cu-Fe-Ge-S",
"density": 4.272833283892335,
"density_atomic": 0.05363027220097067,
"volume": 149.16948342199922,
"volume_molar": 11.228995328297072,
"formula_full": "Fe1 Cu2 Ge1 S4",
"formula_reduced": "FeCu2GeS4",
"formula_anonymous": "ABC2D4",
"energy": -42.48324169,
"energy_per_atom": -5.31040521125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.47124169,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9979696,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.992000Z",
"spacegroup": 121
},
{
"id": "mp-1220194",
"created_at": "2022-09-04T14:46:12.164367Z",
"structure_string": "Nd1 Mn1 In1\n1.0\n2.283385 -3.954939 0.000000\n2.283385 3.954939 0.000000\n0.000000 0.000000 3.929452\nNd Mn In\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Nd\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.500000 In\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Nd",
"Mn",
"In"
],
"chemical_system": "In-Mn-Nd",
"density": 7.346747682753453,
"density_atomic": 0.04227078740796104,
"volume": 70.97099874309409,
"volume_molar": 14.24657814362319,
"formula_full": "Nd1 Mn1 In1",
"formula_reduced": "NdMnIn",
"formula_anonymous": "ABC",
"energy": -16.76567816,
"energy_per_atom": -5.588559386666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.76567816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1861098,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.538000Z",
"spacegroup": 187
},
{
"id": "mp-1184857",
"created_at": "2022-09-04T14:46:12.378736Z",
"structure_string": "In3 Pt1\n1.0\n-2.190046 2.190046 4.526145\n2.190046 -2.190046 4.526145\n2.190046 2.190046 -4.526145\nIn Pt\n3 1\ndirect\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"In",
"Pt"
],
"chemical_system": "In-Pt",
"density": 10.317541088952863,
"density_atomic": 0.04606436229235375,
"volume": 86.8350238870877,
"volume_molar": 13.073318418650112,
"formula_full": "In3 Pt1",
"formula_reduced": "In3Pt",
"formula_anonymous": "AB3",
"energy": -14.40145547,
"energy_per_atom": -3.6003638675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.40145547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.323000Z",
"spacegroup": 139
},
{
"id": "mp-20299",
"created_at": "2022-09-04T14:46:11.993320Z",
"structure_string": "K3 Co1 N6 O12\n1.0\n0.000000 5.343960 5.343960\n5.343960 0.000000 5.343960\n5.343960 5.343960 0.000000\nK Co N O\n3 1 6 12\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Co\n0.815982 0.184018 0.815982 N\n0.815982 0.184018 0.184018 N\n0.184018 0.815982 0.184018 N\n0.815982 0.815982 0.184018 N\n0.184018 0.184018 0.815982 N\n0.184018 0.815982 0.815982 N\n0.344035 0.655965 0.858373 O\n0.858373 0.344035 0.655965 O\n0.655965 0.344035 0.141627 O\n0.344035 0.141627 0.655965 O\n0.141627 0.858373 0.655965 O\n0.141627 0.344035 0.858373 O\n0.858373 0.655965 0.141627 O\n0.655965 0.141627 0.858373 O\n0.655965 0.858373 0.344035 O\n0.344035 0.858373 0.141627 O\n0.141627 0.655965 0.344035 O\n0.858373 0.141627 0.344035 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Co",
"N",
"O"
],
"chemical_system": "Co-K-N-O",
"density": 2.460473746655274,
"density_atomic": 0.072078059989394,
"volume": 305.22464121866227,
"volume_molar": 8.355026149269465,
"formula_full": "K3 Co1 N6 O12",
"formula_reduced": "K3Co(NO2)6",
"formula_anonymous": "AB3C6D12",
"energy": -144.22318171,
"energy_per_atom": -6.5555991686363635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.34118171,
"band_gap": 2.6886,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.665000Z",
"spacegroup": 202
},
{
"id": "mp-1040382",
"created_at": "2022-09-04T14:46:11.997543Z",
"structure_string": "Mg30 Ti1 Nb1 O32\n1.0\n8.588317 -0.000000 0.000000\n0.000000 8.564100 0.000000\n0.000000 0.000000 8.564100\nMg Ti Nb O\n30 1 1 32\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.249937 0.249937 Mg\n0.000000 0.249937 0.750063 Mg\n0.000000 0.750063 0.249937 Mg\n0.000000 0.750063 0.750063 Mg\n0.500000 0.249897 0.249897 Mg\n0.500000 0.249897 0.750103 Mg\n0.500000 0.750103 0.249897 Mg\n0.500000 0.750103 0.750103 Mg\n0.251262 0.000000 0.249702 Mg\n0.251262 0.000000 0.750298 Mg\n0.252217 0.500000 0.248048 Mg\n0.252217 0.500000 0.751952 Mg\n0.748738 0.000000 0.249702 Mg\n0.748738 0.000000 0.750298 Mg\n0.747783 0.500000 0.248048 Mg\n0.747783 0.500000 0.751952 Mg\n0.251262 0.249702 0.000000 Mg\n0.252217 0.248048 0.500000 Mg\n0.251262 0.750298 0.000000 Mg\n0.252217 0.751952 0.500000 Mg\n0.748738 0.249702 0.000000 Mg\n0.747783 0.248048 0.500000 Mg\n0.748738 0.750298 0.000000 Mg\n0.747783 0.751952 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Nb\n0.259100 0.000000 0.000000 O\n0.251341 0.000000 0.500000 O\n0.251341 0.500000 0.000000 O\n0.262092 0.500000 0.500000 O\n0.740900 0.000000 0.000000 O\n0.748659 0.000000 0.500000 O\n0.748659 0.500000 0.000000 O\n0.737908 0.500000 0.500000 O\n0.249212 0.250254 0.250254 O\n0.249212 0.250254 0.749746 O\n0.249212 0.749746 0.250254 O\n0.249212 0.749746 0.749746 O\n0.750788 0.250254 0.250254 O\n0.750788 0.250254 0.749746 O\n0.750788 0.749746 0.250254 O\n0.750788 0.749746 0.749746 O\n0.000000 0.000000 0.251381 O\n0.000000 0.000000 0.748619 O\n0.000000 0.500000 0.237886 O\n0.000000 0.500000 0.762114 O\n0.500000 0.000000 0.250958 O\n0.500000 0.000000 0.749042 O\n0.500000 0.500000 0.248797 O\n0.500000 0.500000 0.751203 O\n0.000000 0.251381 0.000000 O\n0.000000 0.237886 0.500000 O\n0.000000 0.748619 0.000000 O\n0.000000 0.762114 0.500000 O\n0.500000 0.250958 0.000000 O\n0.500000 0.248797 0.500000 O\n0.500000 0.749042 0.000000 O\n0.500000 0.751203 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Nb",
"O"
],
"chemical_system": "Mg-Nb-O-Ti",
"density": 3.642969223956937,
"density_atomic": 0.1016034484641532,
"volume": 629.8998800476727,
"volume_molar": 5.9271027224284385,
"formula_full": "Mg30 Ti1 Nb1 O32",
"formula_reduced": "Mg30TiNbO32",
"formula_anonymous": "ABC30D32",
"energy": -412.93289988,
"energy_per_atom": -6.452076560625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.94889988,
"band_gap": 0.2987999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9960586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.365000Z",
"spacegroup": 123
},
{
"id": "mp-1190220",
"created_at": "2022-09-04T14:46:11.999818Z",
"structure_string": "Hg8 Ge2 S12\n1.0\n-6.304392 -3.696042 0.000000\n6.304392 -3.696042 0.000000\n1.975090 3.696042 11.967566\nHg Ge S\n8 2 12\ndirect\n0.088774 0.232736 0.509737 Hg\n0.777001 0.420963 0.009737 Hg\n0.453749 0.939639 0.503112 Hg\n0.063473 0.049363 0.003112 Hg\n0.764719 0.681489 0.692798 Hg\n0.511310 0.928079 0.192798 Hg\n0.421009 0.820395 0.844869 Hg\n0.524474 0.423860 0.344869 Hg\n0.935184 0.280951 0.758694 Ge\n0.977743 0.823510 0.258694 Ge\n0.568221 0.117117 0.708224 S\n0.091107 0.140003 0.208224 S\n0.065871 0.097797 0.698406 S\n0.100609 0.632534 0.198406 S\n0.443958 0.061442 0.006140 S\n0.444698 0.562182 0.506140 S\n0.056235 0.576520 0.682035 S\n0.605515 0.625800 0.182035 S\n0.089826 0.395682 0.942575 S\n0.046893 0.852749 0.442575 S\n0.720001 0.700779 0.886411 S\n0.685632 0.166410 0.386411 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Hg",
"Ge",
"S"
],
"chemical_system": "Ge-Hg-S",
"density": 6.356035131424891,
"density_atomic": 0.03944634301913156,
"volume": 557.7196342213512,
"volume_molar": 15.26666428134859,
"formula_full": "Hg8 Ge2 S12",
"formula_reduced": "Hg4GeS6",
"formula_anonymous": "AB4C6",
"energy": -70.99167451,
"energy_per_atom": -3.2268942959090907,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.95567451,
"band_gap": 0.8412999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0644147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.740000Z",
"spacegroup": 9
},
{
"id": "mp-8002",
"created_at": "2022-09-04T14:46:12.006540Z",
"structure_string": "Li1 Ga1 O2\n1.0\n4.958398 -1.475208 0.000000\n4.958398 1.475208 0.000000\n4.519499 0.000000 2.517158\nLi Ga O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ga\n0.241477 0.241477 0.241477 O\n0.758523 0.758523 0.758523 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ga",
"O"
],
"chemical_system": "Ga-Li-O",
"density": 4.89998639426124,
"density_atomic": 0.10862377114715804,
"volume": 36.82435214462404,
"volume_molar": 5.544035800268346,
"formula_full": "Li1 Ga1 O2",
"formula_reduced": "LiGaO2",
"formula_anonymous": "ABC2",
"energy": -24.10548678,
"energy_per_atom": -6.026371695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.73148678,
"band_gap": 3.7448,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.840000Z",
"spacegroup": 166
},
{
"id": "mp-1027647",
"created_at": "2022-09-04T14:46:12.010125Z",
"structure_string": "Mo2 W2 S8\n1.0\n1.595873 -2.764133 0.000000\n1.595873 2.764133 0.000000\n0.000000 0.000000 35.847065\nMo W S\n2 2 8\ndirect\n0.000000 0.000000 0.093906 Mo\n0.333333 0.666667 0.281781 Mo\n0.000000 0.000000 0.469630 W\n0.333333 0.666667 0.657550 W\n0.000000 0.000000 0.325470 S\n0.000000 0.000000 0.701438 S\n0.333333 0.666667 0.050248 S\n0.333333 0.666667 0.425812 S\n0.333333 0.666667 0.137589 S\n0.333333 0.666667 0.513530 S\n0.000000 0.000000 0.238130 S\n0.000000 0.000000 0.613664 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-W",
"density": 4.284902753857465,
"density_atomic": 0.03794376169330267,
"volume": 316.25752072225566,
"volume_molar": 15.871227551650339,
"formula_full": "Mo2 W2 S8",
"formula_reduced": "MoWS4",
"formula_anonymous": "ABC4",
"energy": -94.8072757,
"energy_per_atom": -7.900606308333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.7832757,
"band_gap": 1.1351,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.917000Z",
"spacegroup": 156
},
{
"id": "mp-1212835",
"created_at": "2022-09-04T14:46:12.024775Z",
"structure_string": "Dy1 Ga3 B4 O12\n1.0\n3.728300 -4.776153 0.000000\n3.728300 4.776153 0.000000\n-2.390210 0.000000 5.567652\nDy Ga B O\n1 3 4 12\ndirect\n0.500000 0.500000 0.500000 Dy\n0.047787 0.952213 0.500000 Ga\n0.952213 0.500000 0.047787 Ga\n0.500000 0.047787 0.952213 Ga\n0.450374 0.549626 0.000000 B\n0.549626 0.000000 0.450374 B\n0.000000 0.450374 0.549626 B\n0.000000 0.000000 0.000000 B\n0.293466 0.524568 0.130719 O\n0.524568 0.130719 0.293466 O\n0.706534 0.869281 0.475432 O\n0.130719 0.293466 0.524568 O\n0.475432 0.706534 0.869281 O\n0.869281 0.475432 0.706534 O\n0.855007 0.144993 0.000000 O\n0.144993 0.000000 0.855007 O\n0.000000 0.855007 0.144993 O\n0.594931 0.405069 0.000000 O\n0.405069 0.000000 0.594931 O\n0.000000 0.594931 0.405069 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Dy",
"Ga",
"B",
"O"
],
"chemical_system": "B-Dy-Ga-O",
"density": 5.082521516946224,
"density_atomic": 0.10086461523800312,
"volume": 198.28559255203035,
"volume_molar": 5.970518745141672,
"formula_full": "Dy1 Ga3 B4 O12",
"formula_reduced": "DyGa3(BO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -155.48991279,
"energy_per_atom": -7.7744956395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.24591279,
"band_gap": 4.4185,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.407000Z",
"spacegroup": 155
},
{
"id": "mp-1202880",
"created_at": "2022-09-04T14:46:12.025475Z",
"structure_string": "Ba4 B32 H16 O60\n1.0\n8.069508 0.000000 0.000000\n0.000000 14.282344 0.000000\n-8.031747 0.000000 10.073369\nBa B H O\n4 32 16 60\ndirect\n0.798010 0.157866 0.877570 Ba\n0.798010 0.342134 0.377570 Ba\n0.201990 0.842134 0.122430 Ba\n0.201990 0.657866 0.622430 Ba\n0.384926 0.303546 0.381537 B\n0.384926 0.196454 0.881537 B\n0.615074 0.696454 0.618463 B\n0.615074 0.803546 0.118463 B\n0.217402 0.258411 0.147396 B\n0.217402 0.241589 0.647396 B\n0.782598 0.741589 0.852604 B\n0.782598 0.758411 0.352604 B\n0.323637 0.317832 0.008338 B\n0.323637 0.182168 0.508338 B\n0.676363 0.682168 0.991662 B\n0.676363 0.817832 0.491662 B\n0.120966 0.459414 0.876300 B\n0.120966 0.040586 0.376300 B\n0.879034 0.540586 0.123700 B\n0.879034 0.959414 0.623700 B\n0.060376 0.313463 0.747324 B\n0.060376 0.186537 0.247324 B\n0.939624 0.686537 0.252676 B\n0.939624 0.813463 0.752676 B\n0.683209 0.250367 0.607549 B\n0.683209 0.249633 0.107549 B\n0.316791 0.749633 0.392451 B\n0.316791 0.750367 0.892451 B\n0.679132 0.928032 0.002401 B\n0.679132 0.571968 0.502401 B\n0.320868 0.071968 0.997599 B\n0.320868 0.428032 0.497599 B\n0.446107 0.924528 0.749637 B\n0.446107 0.575472 0.249637 B\n0.553893 0.075472 0.250363 B\n0.553893 0.424528 0.750363 B\n0.903916 0.024572 0.116456 H\n0.903916 0.475428 0.616456 H\n0.096084 0.975428 0.883544 H\n0.096084 0.524572 0.383544 H\n0.225188 0.894397 0.556889 H\n0.225188 0.605603 0.056889 H\n0.774812 0.105603 0.443111 H\n0.774812 0.394397 0.943111 H\n0.441067 0.023081 0.638430 H\n0.441067 0.476919 0.138430 H\n0.558933 0.976919 0.361570 H\n0.558933 0.523081 0.861570 H\n0.949984 0.575447 0.790908 H\n0.949984 0.924553 0.290908 H\n0.050016 0.424553 0.209092 H\n0.050016 0.075447 0.709092 H\n0.611145 0.295600 0.492364 O\n0.611145 0.204400 0.992364 O\n0.388855 0.704400 0.507636 O\n0.388855 0.795600 0.007636 O\n0.289131 0.388469 0.389830 O\n0.289131 0.111531 0.889830 O\n0.710869 0.611531 0.610170 O\n0.710869 0.888469 0.110170 O\n0.361916 0.308745 0.259769 O\n0.361916 0.191255 0.759769 O\n0.638084 0.691255 0.740231 O\n0.638084 0.808745 0.240231 O\n0.195037 0.264062 0.032825 O\n0.195037 0.235938 0.532825 O\n0.804963 0.735938 0.967175 O\n0.804963 0.764062 0.467175 O\n0.274234 0.418134 0.995775 O\n0.274234 0.081866 0.495775 O\n0.725766 0.581866 0.004225 O\n0.725766 0.918134 0.504225 O\n0.515441 0.899706 0.874676 O\n0.515441 0.600294 0.374676 O\n0.484559 0.100294 0.125324 O\n0.484559 0.399706 0.625324 O\n0.023536 0.412911 0.757783 O\n0.023536 0.087089 0.257783 O\n0.976464 0.587089 0.242217 O\n0.976464 0.912911 0.742217 O\n0.268437 0.282865 0.878177 O\n0.268437 0.217135 0.378177 O\n0.731563 0.717135 0.121823 O\n0.731563 0.782865 0.621823 O\n0.081213 0.303711 0.642927 O\n0.081213 0.196289 0.142927 O\n0.918787 0.696289 0.357073 O\n0.918787 0.803711 0.857073 O\n0.889561 0.254448 0.721757 O\n0.889561 0.245552 0.221757 O\n0.110439 0.745552 0.278243 O\n0.110439 0.754448 0.778243 O\n0.550312 0.193601 0.613149 O\n0.550312 0.306399 0.113149 O\n0.449688 0.806399 0.386851 O\n0.449688 0.693601 0.886851 O\n0.822788 0.995900 0.025636 O\n0.822788 0.504100 0.525636 O\n0.177212 0.004100 0.974364 O\n0.177212 0.495900 0.474364 O\n0.287966 0.869092 0.645685 O\n0.287966 0.630908 0.145685 O\n0.712034 0.130908 0.354315 O\n0.712034 0.369092 0.854315 O\n0.532677 0.999709 0.732197 O\n0.532677 0.500291 0.232197 O\n0.467323 0.000291 0.267803 O\n0.467323 0.499709 0.767803 O\n0.071343 0.551830 0.878546 O\n0.071343 0.948170 0.378546 O\n0.928657 0.448170 0.121454 O\n0.928657 0.051830 0.621454 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Ba",
"B",
"H",
"O"
],
"chemical_system": "B-Ba-H-O",
"density": 2.6765975230867824,
"density_atomic": 0.09647098971426674,
"volume": 1160.9707781761954,
"volume_molar": 6.242437003949808,
"formula_full": "Ba4 B32 H16 O60",
"formula_reduced": "BaB8H4O15",
"formula_anonymous": "AB4C8D15",
"energy": -864.85582413,
"energy_per_atom": -7.721927001160714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -823.63582413,
"band_gap": 5.6377,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.5586535,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.651000Z",
"spacegroup": 14
},
{
"id": "mp-1211816",
"created_at": "2022-09-04T14:46:09.931476Z",
"structure_string": "K4 In4 P8 Se24\n1.0\n6.618884 0.000000 0.000000\n0.000000 7.747936 0.000000\n0.000000 4.403151 22.977535\nK In P Se\n4 4 8 24\ndirect\n0.512744 0.673576 0.281384 K\n0.487256 0.326424 0.718616 K\n0.012744 0.326424 0.218616 K\n0.987256 0.673576 0.781384 K\n0.251282 0.908676 0.046115 In\n0.748718 0.091324 0.953885 In\n0.751282 0.091324 0.453885 In\n0.248718 0.908676 0.546115 In\n0.756093 0.904543 0.132450 P\n0.243907 0.095457 0.867550 P\n0.256093 0.095457 0.367550 P\n0.743907 0.904543 0.632450 P\n0.748055 0.658942 0.091664 P\n0.251945 0.341058 0.908336 P\n0.248055 0.341058 0.408336 P\n0.751945 0.658942 0.591664 P\n0.568264 0.413001 0.420074 Se\n0.431736 0.586999 0.579926 Se\n0.068264 0.586999 0.079926 Se\n0.931736 0.413001 0.920074 Se\n0.415459 0.887957 0.433077 Se\n0.584541 0.112043 0.566923 Se\n0.915459 0.112043 0.066923 Se\n0.084541 0.887957 0.933077 Se\n0.588333 0.748176 0.005103 Se\n0.411667 0.251824 0.994897 Se\n0.088333 0.251824 0.494897 Se\n0.911667 0.748176 0.505103 Se\n0.927233 0.856855 0.212626 Se\n0.072767 0.143145 0.787374 Se\n0.427233 0.143145 0.287374 Se\n0.572767 0.856855 0.712626 Se\n0.433619 0.965126 0.146822 Se\n0.566381 0.034874 0.853178 Se\n0.933619 0.034874 0.353178 Se\n0.066381 0.965126 0.646822 Se\n0.582304 0.453763 0.146876 Se\n0.417696 0.546237 0.853124 Se\n0.082304 0.546237 0.353124 Se\n0.917696 0.453763 0.646876 Se\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"In",
"P",
"Se"
],
"chemical_system": "In-K-P-Se",
"density": 3.8872915501764256,
"density_atomic": 0.033945777514801996,
"volume": 1178.3497957163618,
"volume_molar": 17.74047083580294,
"formula_full": "K4 In4 P8 Se24",
"formula_reduced": "KIn(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -170.99137703,
"energy_per_atom": -4.27478442575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.66337703,
"band_gap": 1.3512,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.146000Z",
"spacegroup": 14
}
]
}