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=-formula_anonymous&page=30",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=28",
"results": [
{
"id": "mp-1520035",
"created_at": "2022-09-04T14:40:18.853056Z",
"structure_string": "Ca1 Nd1 Fe1 Sn1 O6\n1.0\n0.000000 -3.998512 -3.998512\n3.998512 0.000000 -3.998512\n3.998512 -3.998512 0.000000\nCa Nd Fe Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Sn\n0.753300 0.246700 0.246700 O\n0.246700 0.753300 0.753300 O\n0.753300 0.246700 0.753300 O\n0.246700 0.753300 0.246700 O\n0.753300 0.753300 0.246700 O\n0.246700 0.246700 0.753300 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"Nd",
"Fe",
"Sn",
"O"
],
"chemical_system": "Ca-Fe-Nd-O-Sn",
"density": 5.907619591669544,
"density_atomic": 0.07821225240774031,
"volume": 127.8572051328667,
"volume_molar": 7.699740864903177,
"formula_full": "Ca1 Nd1 Fe1 Sn1 O6",
"formula_reduced": "CaNdFeSnO6",
"formula_anonymous": "ABCDE6",
"energy": -74.37179706,
"energy_per_atom": -7.437179706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.99379706,
"band_gap": 2.208,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.445000Z",
"spacegroup": 216
},
{
"id": "mp-1519733",
"created_at": "2022-09-04T14:40:56.972662Z",
"structure_string": "Nd1 Eu1 Hf1 Mn1 O6\n1.0\n-0.000000 -4.032105 -4.032105\n4.032105 0.000000 -4.032105\n4.032105 -4.032105 0.000000\nNd Eu Hf Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Eu\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Mn\n0.748196 0.251804 0.251804 O\n0.251804 0.748196 0.748196 O\n0.748196 0.251804 0.748196 O\n0.251804 0.748196 0.251804 O\n0.748196 0.748196 0.251804 O\n0.251804 0.251804 0.748196 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Nd",
"Eu",
"Hf",
"Mn",
"O"
],
"chemical_system": "Eu-Hf-Mn-Nd-O",
"density": 7.923945453035332,
"density_atomic": 0.07627364571305581,
"volume": 131.1068837278391,
"volume_molar": 7.895441084140005,
"formula_full": "Nd1 Eu1 Hf1 Mn1 O6",
"formula_reduced": "NdEuHfMnO6",
"formula_anonymous": "ABCDE6",
"energy": -95.71321417,
"energy_per_atom": -9.571321417,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.92321417,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.282000Z",
"spacegroup": 216
},
{
"id": "mp-1522994",
"created_at": "2022-09-04T14:41:18.349721Z",
"structure_string": "Eu4 Hf4 Cr4 Sn4 O24\n1.0\n8.781824 0.000000 0.000000\n0.000000 8.655869 0.000000\n0.000000 0.000000 8.675412\nEu Hf Cr Sn O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.000000 0.500000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.258966 0.248800 0.244369 Hf\n0.741034 0.751200 0.244369 Hf\n0.741034 0.248800 0.755631 Hf\n0.258966 0.751200 0.755631 Hf\n0.747915 0.754507 0.749122 Cr\n0.252085 0.245493 0.749122 Cr\n0.252085 0.754507 0.250878 Cr\n0.747915 0.245493 0.250878 Cr\n0.500000 0.000000 0.500000 Sn\n0.500000 0.000000 -0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.006709 0.205551 0.286941 O\n0.993291 0.794449 0.286941 O\n0.993291 0.205551 0.713059 O\n0.006709 0.794449 0.713059 O\n0.281203 0.006041 0.201632 O\n0.281203 0.993959 0.798368 O\n0.718797 0.993959 0.201632 O\n0.718797 0.006041 0.798368 O\n0.210157 0.284351 0.010325 O\n0.789843 0.284351 0.989675 O\n0.210157 0.715649 0.989675 O\n0.789843 0.715649 0.010325 O\n0.486521 0.297958 0.215214 O\n0.513479 0.702042 0.215214 O\n0.513479 0.297958 0.784786 O\n0.486521 0.702042 0.784786 O\n0.220962 0.487037 0.294127 O\n0.220962 0.512963 0.705873 O\n0.779038 0.512963 0.294127 O\n0.779038 0.487037 0.705873 O\n0.295405 0.220051 0.495075 O\n0.704595 0.220051 0.504925 O\n0.295405 0.779949 0.504925 O\n0.704595 0.779949 0.495075 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Eu",
"Hf",
"Cr",
"Sn",
"O"
],
"chemical_system": "Cr-Eu-Hf-O-Sn",
"density": 6.014669105478015,
"density_atomic": 0.06065609934837712,
"volume": 659.4555276339282,
"volume_molar": 9.928335030928967,
"formula_full": "Eu4 Hf4 Cr4 Sn4 O24",
"formula_reduced": "EuHfCrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -348.27424343,
"energy_per_atom": -8.706856085750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.79024343,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.1528052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.124000Z",
"spacegroup": 16
},
{
"id": "mp-1220776",
"created_at": "2022-09-04T14:39:22.772485Z",
"structure_string": "Na1 La1 Mg1 Te1 O6\n1.0\n2.797904 4.852735 0.000000\n-2.797904 4.852735 0.000000\n0.000000 3.260798 4.576075\nNa La Mg Te O\n1 1 1 1 6\ndirect\n0.751745 0.751745 0.756252 Na\n0.250963 0.250963 0.237957 La\n0.999233 0.999233 0.998980 Mg\n0.500906 0.500906 0.498983 Te\n0.216302 0.696284 0.786066 O\n0.295353 0.788616 0.221443 O\n0.788616 0.295353 0.221443 O\n0.696284 0.216302 0.786066 O\n0.739804 0.739804 0.336709 O\n0.260795 0.260795 0.656099 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"La",
"Mg",
"Te",
"O"
],
"chemical_system": "La-Mg-Na-O-Te",
"density": 5.476145459301985,
"density_atomic": 0.08047435149172884,
"volume": 124.26319460341101,
"volume_molar": 7.483304491890136,
"formula_full": "Na1 La1 Mg1 Te1 O6",
"formula_reduced": "NaLaMgTeO6",
"formula_anonymous": "ABCDE6",
"energy": -66.67661935999999,
"energy_per_atom": -6.667661935999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.55461936,
"band_gap": 2.6035000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.089000Z",
"spacegroup": 8
},
{
"id": "mp-1223516",
"created_at": "2022-09-04T14:40:09.968803Z",
"structure_string": "K2 V2 Ni2 O2 F12\n1.0\n-3.781409 3.802791 5.313923\n3.781409 -3.802791 5.313923\n3.781409 3.802791 -5.313923\nK V Ni O F\n2 2 2 2 12\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.580116 0.830116 0.750000 O\n0.419884 0.169884 0.250000 O\n0.068894 0.818894 0.250000 F\n0.692743 0.442743 0.250000 F\n0.061076 0.805732 0.625488 F\n0.680244 0.435588 0.874512 F\n0.680244 0.805732 0.244656 F\n0.061076 0.435588 0.255344 F\n0.931106 0.181106 0.750000 F\n0.307257 0.557257 0.750000 F\n0.938924 0.194268 0.374512 F\n0.319756 0.564412 0.125488 F\n0.319756 0.194268 0.755344 F\n0.938924 0.564412 0.744656 F\n",
"nsites": 20,
"nelements": 5,
"elements": [
"K",
"V",
"Ni",
"O",
"F"
],
"chemical_system": "F-K-Ni-O-V",
"density": 3.0284511416711584,
"density_atomic": 0.06543327177846887,
"volume": 305.65489782800523,
"volume_molar": 9.203484093518329,
"formula_full": "K2 V2 Ni2 O2 F12",
"formula_reduced": "KVNiOF6",
"formula_anonymous": "ABCDE6",
"energy": -112.71413121,
"energy_per_atom": -5.6357065605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.31413121,
"band_gap": 0.1426,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9153528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.181000Z",
"spacegroup": 74
},
{
"id": "mp-1521285",
"created_at": "2022-09-04T14:39:34.734596Z",
"structure_string": "Ca4 Tb4 Eu4 V4 O24\n1.0\n9.326884 0.000000 0.000000\n0.000000 8.958350 0.000000\n0.000000 0.000000 9.140992\nCa Tb Eu V O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 -0.000000 -0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.747329 0.755225 0.746868 Tb\n0.252671 0.244775 0.746868 Tb\n0.252671 0.755225 0.253132 Tb\n0.747329 0.244775 0.253132 Tb\n0.000000 0.500000 0.500000 Eu\n0.500000 -0.000000 0.500000 Eu\n0.500000 0.500000 -0.000000 Eu\n0.000000 0.500000 -0.000000 Eu\n0.251152 0.246905 0.251936 V\n0.748848 0.753095 0.251936 V\n0.748848 0.246905 0.748064 V\n0.251152 0.753095 0.748064 V\n0.019479 0.209131 0.285242 O\n0.980521 0.790869 0.285242 O\n0.980521 0.209131 0.714758 O\n0.019479 0.790869 0.714758 O\n0.285824 0.019318 0.208815 O\n0.285824 0.980682 0.791185 O\n0.714176 0.980682 0.208815 O\n0.714176 0.019318 0.791185 O\n0.208663 0.285239 0.019304 O\n0.791337 0.285239 0.980696 O\n0.208663 0.714761 0.980696 O\n0.791337 0.714761 0.019304 O\n0.480470 0.290458 0.215787 O\n0.519530 0.709542 0.215787 O\n0.519530 0.290458 0.784213 O\n0.480470 0.709542 0.784213 O\n0.215345 0.481000 0.290240 O\n0.215345 0.519000 0.709760 O\n0.784655 0.519000 0.290240 O\n0.784655 0.481000 0.709760 O\n0.291989 0.214673 0.480417 O\n0.708011 0.214673 0.519583 O\n0.291989 0.785327 0.519583 O\n0.708011 0.785327 0.480417 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"Tb",
"Eu",
"V",
"O"
],
"chemical_system": "Ca-Eu-O-Tb-V",
"density": 4.330099379657591,
"density_atomic": 0.05237234991617012,
"volume": 763.7617953753471,
"volume_molar": 11.498702597151643,
"formula_full": "Ca4 Tb4 Eu4 V4 O24",
"formula_reduced": "CaTbEuVO6",
"formula_anonymous": "ABCDE6",
"energy": -313.88892581,
"energy_per_atom": -7.84722314525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.60092581,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.4357474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.420000Z",
"spacegroup": 16
},
{
"id": "mp-1520770",
"created_at": "2022-09-04T14:42:28.967136Z",
"structure_string": "Ba1 Ca1 Tb1 Nb1 O6\n1.0\n-0.000000 -4.245648 -4.245648\n4.245648 -0.000000 -4.245648\n4.245648 -4.245648 0.000000\nBa Ca Tb Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Tb\n-0.000000 -0.000000 -0.000000 Nb\n0.763100 0.236900 0.236900 O\n0.236900 0.763100 0.763100 O\n0.763100 0.236900 0.763100 O\n0.236900 0.763100 0.236900 O\n0.763100 0.763100 0.236900 O\n0.236900 0.236900 0.763100 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Tb",
"Nb",
"O"
],
"chemical_system": "Ba-Ca-Nb-O-Tb",
"density": 5.6982206207572705,
"density_atomic": 0.06533381980606127,
"volume": 153.0600848026991,
"volume_molar": 9.217493754193908,
"formula_full": "Ba1 Ca1 Tb1 Nb1 O6",
"formula_reduced": "BaCaTbNbO6",
"formula_anonymous": "ABCDE6",
"energy": -81.78844287000001,
"energy_per_atom": -8.178844287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.66644287,
"band_gap": 2.853,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.232000Z",
"spacegroup": 216
},
{
"id": "mp-1520391",
"created_at": "2022-09-04T14:40:57.047984Z",
"structure_string": "Ba1 Ca1 Dy1 Bi1 O6\n1.0\n0.000000 -4.310660 -4.310660\n4.310660 0.000000 -4.310660\n4.310660 -4.310660 0.000000\nBa Ca Dy Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Bi\n0.755561 0.244439 0.244439 O\n0.244439 0.755561 0.755561 O\n0.755561 0.244439 0.755561 O\n0.244439 0.755561 0.244439 O\n0.755561 0.755561 0.244439 O\n0.244439 0.244439 0.755561 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Dy",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-Dy-O",
"density": 6.684484390555706,
"density_atomic": 0.06242214607678573,
"volume": 160.19955462119103,
"volume_molar": 9.647442676181209,
"formula_full": "Ba1 Ca1 Dy1 Bi1 O6",
"formula_reduced": "BaCaDyBiO6",
"formula_anonymous": "ABCDE6",
"energy": -69.24048676,
"energy_per_atom": -6.924048676,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.11848676,
"band_gap": 1.9086,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.078000Z",
"spacegroup": 216
},
{
"id": "mp-1519815",
"created_at": "2022-09-04T14:39:41.444540Z",
"structure_string": "Sr1 Ca1 Nb1 W1 O6\n1.0\n-0.000000 -4.103132 -4.103132\n4.103132 0.000000 -4.103132\n4.103132 -4.103132 0.000000\nSr Ca Nb W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n-0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 W\n0.756509 0.243491 0.243491 O\n0.243491 0.756509 0.756509 O\n0.756509 0.243491 0.756509 O\n0.243491 0.756509 0.243491 O\n0.756509 0.756509 0.243491 O\n0.243491 0.243491 0.756509 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Nb",
"W",
"O"
],
"chemical_system": "Ca-Nb-O-Sr-W",
"density": 6.014857296327155,
"density_atomic": 0.07238082656316061,
"volume": 138.15813489327658,
"volume_molar": 8.320077354663791,
"formula_full": "Sr1 Ca1 Nb1 W1 O6",
"formula_reduced": "SrCaNbWO6",
"formula_anonymous": "ABCDE6",
"energy": -84.60932432,
"energy_per_atom": -8.460932432,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.04932432,
"band_gap": 0.6203000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.581000Z",
"spacegroup": 216
},
{
"id": "mp-1522825",
"created_at": "2022-09-04T14:39:28.745588Z",
"structure_string": "Sr1 Ca1 Ce1 Ti1 O6\n1.0\n0.000000 -4.162594 -4.162594\n4.162594 -0.000000 -4.162594\n4.162594 -4.162594 -0.000000\nSr Ca Ce Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n-0.000000 0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Ti\n0.735682 0.264318 0.264318 O\n0.264318 0.735682 0.735682 O\n0.735682 0.264318 0.735682 O\n0.264318 0.735682 0.264318 O\n0.735682 0.735682 0.264318 O\n0.264318 0.264318 0.735682 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ce",
"Ti",
"O"
],
"chemical_system": "Ca-Ce-O-Sr-Ti",
"density": 4.7389700735394875,
"density_atomic": 0.06932307882372149,
"volume": 144.25210434505578,
"volume_molar": 8.687064772921335,
"formula_full": "Sr1 Ca1 Ce1 Ti1 O6",
"formula_reduced": "SrCaCeTiO6",
"formula_anonymous": "ABCDE6",
"energy": -81.4736768,
"energy_per_atom": -8.14736768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.3516768,
"band_gap": 2.307,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.731000Z",
"spacegroup": 216
},
{
"id": "mp-1523151",
"created_at": "2022-09-04T14:39:42.817043Z",
"structure_string": "Sr2 Ca2 Sm2 Bi2 O12\n1.0\n5.986993 -0.000000 0.000000\n0.000000 5.986993 0.000000\n0.000000 0.000000 8.713210\nSr Ca Sm Bi O\n2 2 2 2 12\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Ca\n-0.000000 -0.000000 -0.000000 Ca\n0.500000 0.000000 0.247031 Sm\n0.000000 0.500000 0.752969 Sm\n0.500000 0.000000 0.753851 Bi\n0.000000 0.500000 0.246149 Bi\n0.500000 0.000000 0.993851 O\n-0.000000 0.500000 0.006149 O\n0.500000 -0.000000 0.508544 O\n0.000000 0.500000 0.491456 O\n0.658313 0.680450 0.757428 O\n0.341687 0.319550 0.757428 O\n0.819550 0.158313 0.757428 O\n0.180450 0.841687 0.757428 O\n0.841687 0.180450 0.242572 O\n0.158313 0.819550 0.242572 O\n0.680450 0.658313 0.242572 O\n0.319550 0.341687 0.242572 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Sm",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Sm-Sr",
"density": 6.199802982861958,
"density_atomic": 0.06403749186148945,
"volume": 312.31704144908116,
"volume_molar": 9.404085926765607,
"formula_full": "Sr2 Ca2 Sm2 Bi2 O12",
"formula_reduced": "SrCaSmBiO6",
"formula_anonymous": "ABCDE6",
"energy": -138.44512522,
"energy_per_atom": -6.922256260999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.20112522,
"band_gap": 1.6307999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.082000Z",
"spacegroup": 90
},
{
"id": "mp-1189143",
"created_at": "2022-09-04T14:41:25.383958Z",
"structure_string": "Na2 Nd2 Fe2 W2 O12\n1.0\n5.556015 0.000000 -0.024268\n0.000000 5.601518 0.000000\n-0.008650 0.000000 8.111660\nNa Nd Fe W O\n2 2 2 2 12\ndirect\n0.744809 0.992665 0.497991 Na\n0.255191 0.492665 0.502009 Na\n0.759675 0.062253 0.001345 Nd\n0.240325 0.562253 0.998655 Nd\n0.751413 0.517898 0.258685 Fe\n0.248587 0.017898 0.741315 Fe\n0.743151 0.512300 0.737982 W\n0.256849 0.012300 0.262018 W\n0.950577 0.784275 0.809509 O\n0.049423 0.284275 0.190491 O\n0.976209 0.807873 0.192403 O\n0.023791 0.307873 0.807597 O\n0.461236 0.701860 0.722344 O\n0.538764 0.201860 0.277656 O\n0.566743 0.219671 0.717242 O\n0.433257 0.719671 0.282758 O\n0.660787 0.487475 0.988224 O\n0.339213 0.987475 0.011776 O\n0.831304 0.538531 0.517367 O\n0.168696 0.038531 0.482633 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Fe",
"W",
"O"
],
"chemical_system": "Fe-Na-Nd-O-W",
"density": 6.615996088777179,
"density_atomic": 0.07922333747003511,
"volume": 252.4508640849,
"volume_molar": 7.601473192514482,
"formula_full": "Na2 Nd2 Fe2 W2 O12",
"formula_reduced": "NaNdFeWO6",
"formula_anonymous": "ABCDE6",
"energy": -165.41289304999998,
"energy_per_atom": -8.2706446525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.78089305,
"band_gap": 2.4171,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.739000Z",
"spacegroup": 4
}
]
}