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=-total_magnetization&page=10265",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=10263",
"results": [
{
"id": "mp-1246225",
"created_at": "2022-09-04T14:46:39.927417Z",
"structure_string": "Ni8 Te6 N4\n1.0\n6.419044 0.000000 0.000000\n0.000000 13.496911 0.000000\n0.000000 0.000000 3.553430\nNi Te N\n8 6 4\ndirect\n0.674660 0.939554 0.500000 Ni\n0.325340 0.060446 0.500000 Ni\n0.174660 0.560446 0.000000 Ni\n0.825340 0.439554 0.000000 Ni\n0.856708 0.599364 0.500000 Ni\n0.143292 0.400636 0.500000 Ni\n0.356708 0.900636 0.000000 Ni\n0.643292 0.099364 0.000000 Ni\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.806036 0.294280 0.500000 Te\n0.193964 0.705720 0.500000 Te\n0.306036 0.205720 0.000000 Te\n0.693964 0.794280 0.000000 Te\n0.621937 0.079747 0.500000 N\n0.378063 0.920253 0.500000 N\n0.121937 0.420253 0.000000 N\n0.878063 0.579747 0.000000 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ni",
"Te",
"N"
],
"chemical_system": "N-Ni-Te",
"density": 6.964362499989247,
"density_atomic": 0.05846823768722883,
"volume": 307.8594586053639,
"volume_molar": 10.299849966771639,
"formula_full": "Ni8 Te6 N4",
"formula_reduced": "Ni4Te3N2",
"formula_anonymous": "A2B3C4",
"energy": -98.4918078,
"energy_per_atom": -5.4717671,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.5158078,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.844000Z",
"spacegroup": 58
},
{
"id": "mp-866140",
"created_at": "2022-09-04T14:48:20.867678Z",
"structure_string": "Ti1 Ga1 Pd2\n1.0\n0.000000 3.130335 3.130335\n3.130335 0.000000 3.130335\n3.130335 3.130335 0.000000\nTi Ga Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Ga",
"Pd"
],
"chemical_system": "Ga-Pd-Ti",
"density": 8.94388324055221,
"density_atomic": 0.06520149361041513,
"volume": 61.34828787666069,
"volume_molar": 9.236200624456304,
"formula_full": "Ti1 Ga1 Pd2",
"formula_reduced": "TiGaPd2",
"formula_anonymous": "ABC2",
"energy": -23.91579074,
"energy_per_atom": -5.978947685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.91579074,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:57.728000Z",
"spacegroup": 225
},
{
"id": "mp-531238",
"created_at": "2022-09-04T14:48:21.538986Z",
"structure_string": "Cd12 Ga24 O48\n1.0\n3.087761 -5.348159 0.000000\n3.087761 5.348159 0.000000\n0.000000 0.000000 30.461837\nCd Ga O\n12 24 48\ndirect\n0.333333 0.666667 0.956894 Cd\n0.666667 0.333333 0.980989 Cd\n0.666667 0.333333 0.789753 Cd\n0.000000 0.000000 0.810715 Cd\n0.000000 0.000000 0.623100 Cd\n0.000000 0.000000 0.499948 Cd\n0.666667 0.333333 0.668781 Cd\n0.333333 0.666667 0.458951 Cd\n0.666667 0.333333 0.292303 Cd\n0.333333 0.666667 0.333197 Cd\n0.000000 0.000000 0.124952 Cd\n0.666667 0.333333 0.165365 Cd\n0.000000 0.000000 0.001986 Ga\n0.828532 0.171468 0.895842 Ga\n0.342936 0.171468 0.895842 Ga\n0.333333 0.666667 0.836921 Ga\n0.828532 0.657064 0.895842 Ga\n0.163956 0.836044 0.726986 Ga\n0.672089 0.836044 0.726986 Ga\n0.163956 0.327911 0.726986 Ga\n0.500153 0.499847 0.562642 Ga\n0.999694 0.499847 0.562642 Ga\n0.333333 0.666667 0.645198 Ga\n0.500153 0.000306 0.562642 Ga\n0.833206 0.166794 0.396051 Ga\n0.666667 0.333333 0.479413 Ga\n0.333587 0.166794 0.396051 Ga\n0.833206 0.666413 0.396051 Ga\n0.166063 0.833937 0.229561 Ga\n0.000000 0.000000 0.312930 Ga\n0.667873 0.833937 0.229561 Ga\n0.166063 0.332127 0.229561 Ga\n0.495899 0.504101 0.063808 Ga\n0.008202 0.504101 0.063808 Ga\n0.333333 0.666667 0.147561 Ga\n0.495899 0.991798 0.063808 Ga\n0.517007 0.034014 0.929577 O\n0.965986 0.482993 0.929577 O\n0.666667 0.333333 0.860642 O\n0.517007 0.482993 0.929577 O\n0.161804 0.838196 0.860806 O\n0.847513 0.695026 0.759326 O\n0.000000 0.000000 0.936985 O\n0.676393 0.838196 0.860806 O\n0.304974 0.152487 0.759326 O\n0.000000 0.000000 0.692934 O\n0.161804 0.323607 0.860806 O\n0.847513 0.152487 0.759326 O\n0.472265 0.527735 0.690150 O\n0.191227 0.382455 0.600385 O\n0.333333 0.666667 0.773422 O\n0.617545 0.808773 0.600385 O\n0.055471 0.527735 0.690150 O\n0.333333 0.666667 0.529643 O\n0.472265 0.944529 0.690150 O\n0.191227 0.808773 0.600385 O\n0.808995 0.191005 0.523722 O\n0.523968 0.047936 0.434289 O\n0.666667 0.333333 0.595878 O\n0.952064 0.476032 0.434289 O\n0.382011 0.191005 0.523722 O\n0.666667 0.333333 0.363256 O\n0.808995 0.617989 0.523722 O\n0.523968 0.476032 0.434289 O\n0.857374 0.714748 0.267812 O\n0.142537 0.857463 0.357020 O\n0.000000 0.000000 0.428307 O\n0.714926 0.857463 0.357020 O\n0.285252 0.142626 0.267812 O\n0.000000 0.000000 0.196496 O\n0.142537 0.285074 0.357020 O\n0.857374 0.142626 0.267812 O\n0.192417 0.384834 0.102959 O\n0.477023 0.522977 0.190746 O\n0.333333 0.666667 0.261513 O\n0.045953 0.522977 0.190746 O\n0.333333 0.666667 0.029856 O\n0.615166 0.807583 0.102959 O\n0.477023 0.954047 0.190746 O\n0.192417 0.807583 0.102959 O\n0.836010 0.163990 0.028382 O\n0.327981 0.163990 0.028382 O\n0.666667 0.333333 0.091920 O\n0.836010 0.672019 0.028382 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Cd",
"Ga",
"O"
],
"chemical_system": "Cd-Ga-O",
"density": 6.255808938949644,
"density_atomic": 0.0834920669438662,
"volume": 1006.0836085957161,
"volume_molar": 7.212829889633509,
"formula_full": "Cd12 Ga24 O48",
"formula_reduced": "Cd(GaO2)2",
"formula_anonymous": "AB2C4",
"energy": -490.30428298,
"energy_per_atom": -5.836955749761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -457.32828298,
"band_gap": 0.6322000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:57.300000Z",
"spacegroup": 156
},
{
"id": "mp-1218785",
"created_at": "2022-09-04T14:43:24.141455Z",
"structure_string": "Sr8 Ca3 Nd1 Tl2 Cu8 Pb2 O28\n1.0\n0.000000 5.388002 12.267528\n5.386828 0.000000 12.267528\n5.386828 5.388002 0.000000\nSr Ca Nd Tl Cu Pb O\n8 3 1 2 8 2 28\ndirect\n0.857322 0.857322 0.142678 Sr\n0.857333 0.857333 0.642667 Sr\n0.357333 0.357333 0.142667 Sr\n0.355310 0.355310 0.644690 Sr\n0.644690 0.644690 0.355310 Sr\n0.642667 0.642667 0.857333 Sr\n0.142667 0.142667 0.357333 Sr\n0.142678 0.142678 0.857322 Sr\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Nd\n0.500000 0.000000 0.000000 Tl\n0.000000 0.500000 0.500000 Tl\n0.179030 0.682299 0.820970 Cu\n0.179508 0.682835 0.317165 Cu\n0.682835 0.179508 0.820492 Cu\n0.682299 0.179030 0.317701 Cu\n0.820970 0.317701 0.179030 Cu\n0.820492 0.317165 0.682835 Cu\n0.317165 0.820492 0.179508 Cu\n0.317701 0.820970 0.682299 Cu\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.000000 Pb\n0.087909 0.586856 0.912091 O\n0.086261 0.584588 0.415412 O\n0.584588 0.086261 0.913739 O\n0.586856 0.087909 0.413144 O\n0.912091 0.413144 0.087909 O\n0.913739 0.415412 0.584588 O\n0.415412 0.913739 0.086261 O\n0.413144 0.912091 0.586856 O\n0.750224 0.750224 0.249776 O\n0.750000 0.750000 0.750000 O\n0.250000 0.250000 0.250000 O\n0.249776 0.249776 0.750224 O\n0.186927 0.684410 0.064377 O\n0.187484 0.685335 0.563512 O\n0.684410 0.186927 0.064286 O\n0.685335 0.187484 0.563669 O\n0.935623 0.935714 0.813073 O\n0.935714 0.935623 0.315590 O\n0.436488 0.436331 0.812516 O\n0.436331 0.436488 0.314665 O\n0.812516 0.314665 0.436488 O\n0.813073 0.315590 0.935623 O\n0.314665 0.812516 0.436331 O\n0.315590 0.813073 0.935714 O\n0.563512 0.563669 0.187484 O\n0.563669 0.563512 0.685335 O\n0.064377 0.064286 0.186927 O\n0.064286 0.064377 0.684410 O\n",
"nsites": 52,
"nelements": 7,
"elements": [
"Sr",
"Ca",
"Nd",
"Tl",
"Cu",
"Pb",
"O"
],
"chemical_system": "Ca-Cu-Nd-O-Pb-Sr-Tl",
"density": 6.40082901493947,
"density_atomic": 0.07302228739670898,
"volume": 712.1113546813322,
"volume_molar": 8.2469900282409,
"formula_full": "Sr8 Ca3 Nd1 Tl2 Cu8 Pb2 O28",
"formula_reduced": "Sr8Ca3NdTl2Cu8(PbO14)2",
"formula_anonymous": "AB2C2D3E8F8G28",
"energy": -318.17978979,
"energy_per_atom": -6.1188421113461535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.94378979,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.898000Z",
"spacegroup": 69
},
{
"id": "mp-21591",
"created_at": "2022-09-04T14:45:56.669826Z",
"structure_string": "Zr12 Cr12 Si24\n1.0\n8.024479 0.000000 0.000000\n0.000000 9.139000 0.000000\n0.000000 0.000000 9.808432\nZr Cr Si\n12 12 24\ndirect\n0.500000 0.830523 0.320066 Zr\n0.500000 0.169477 0.679934 Zr\n0.500000 0.330523 0.179934 Zr\n0.500000 0.669477 0.820066 Zr\n0.746644 0.172403 0.952138 Zr\n0.746644 0.827597 0.047862 Zr\n0.253356 0.672403 0.547862 Zr\n0.253356 0.327597 0.452138 Zr\n0.253356 0.827597 0.047862 Zr\n0.253356 0.172403 0.952138 Zr\n0.746644 0.327597 0.452138 Zr\n0.746644 0.672403 0.547862 Zr\n0.749543 0.920587 0.746202 Cr\n0.254441 0.500000 0.000000 Cr\n0.254441 0.000000 0.500000 Cr\n0.745559 0.500000 0.000000 Cr\n0.749543 0.420587 0.753798 Cr\n0.749543 0.579413 0.246202 Cr\n0.250457 0.920587 0.746202 Cr\n0.250457 0.079413 0.253798 Cr\n0.250457 0.579413 0.246202 Cr\n0.250457 0.420587 0.753798 Cr\n0.749543 0.079413 0.253798 Cr\n0.745559 0.000000 0.500000 Cr\n0.000000 0.609659 0.098475 Si\n0.000000 0.390341 0.901525 Si\n0.000000 0.109659 0.401525 Si\n0.000000 0.890341 0.598475 Si\n0.500000 0.624289 0.103985 Si\n0.500000 0.375711 0.896015 Si\n0.500000 0.124289 0.396015 Si\n0.500000 0.875711 0.603985 Si\n0.000000 0.540327 0.374667 Si\n0.000000 0.459673 0.625333 Si\n0.000000 0.040327 0.125333 Si\n0.000000 0.959673 0.874667 Si\n0.500000 0.539385 0.379365 Si\n0.500000 0.460615 0.620635 Si\n0.500000 0.039385 0.120635 Si\n0.500000 0.960615 0.879365 Si\n0.850982 0.170814 0.681118 Si\n0.850982 0.670814 0.818882 Si\n0.149018 0.670814 0.818882 Si\n0.149018 0.329186 0.181118 Si\n0.149018 0.829186 0.318882 Si\n0.149018 0.170814 0.681118 Si\n0.850982 0.329186 0.181118 Si\n0.850982 0.829186 0.318882 Si\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"Si"
],
"chemical_system": "Cr-Si-Zr",
"density": 5.5235845360162745,
"density_atomic": 0.06673076900051116,
"volume": 719.308359830715,
"volume_molar": 9.024533734886031,
"formula_full": "Zr12 Cr12 Si24",
"formula_reduced": "ZrCrSi2",
"formula_anonymous": "ABC2",
"energy": -376.72431494,
"energy_per_atom": -7.848423227916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.42831494,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001564,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.904000Z",
"spacegroup": 55
},
{
"id": "mp-1184632",
"created_at": "2022-09-04T14:42:58.508570Z",
"structure_string": "Hf3 Hg1\n1.0\n-2.167602 2.167602 4.578323\n2.167602 -2.167602 4.578323\n2.167602 2.167602 -4.578323\nHf Hg\n3 1\ndirect\n0.750000 0.250000 0.500000 Hf\n0.250000 0.750000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hf",
"Hg"
],
"chemical_system": "Hf-Hg",
"density": 14.204855118836338,
"density_atomic": 0.04648731735489009,
"volume": 86.04497371753013,
"volume_molar": 12.954373585436674,
"formula_full": "Hf3 Hg1",
"formula_reduced": "Hf3Hg",
"formula_anonymous": "AB3",
"energy": -30.30141352,
"energy_per_atom": -7.57535338,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.30141352,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.189000Z",
"spacegroup": 139
},
{
"id": "mp-1025316",
"created_at": "2022-09-04T14:46:21.019590Z",
"structure_string": "Ho2 Fe2 Si2 C1\n1.0\n1.959433 5.262597 0.000000\n-1.959433 5.262597 0.000000\n0.000000 4.256150 5.176921\nHo Fe Si C\n2 2 2 1\ndirect\n0.440921 0.440921 0.293154 Ho\n0.559079 0.559079 0.706846 Ho\n0.798205 0.798205 0.096655 Fe\n0.201795 0.201795 0.903345 Fe\n0.839141 0.839141 0.714814 Si\n0.160859 0.160859 0.285186 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Ho",
"Fe",
"Si",
"C"
],
"chemical_system": "C-Fe-Ho-Si",
"density": 7.927919297977871,
"density_atomic": 0.06556408050152257,
"volume": 106.76577702996141,
"volume_molar": 9.18512196607432,
"formula_full": "Ho2 Fe2 Si2 C1",
"formula_reduced": "Ho2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
"energy": -50.91740908,
"energy_per_atom": -7.273915582857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.05940908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001563,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.768000Z",
"spacegroup": 12
},
{
"id": "mp-3467",
"created_at": "2022-09-04T14:44:52.293666Z",
"structure_string": "Sm1 B2 Ru3\n1.0\n2.772790 -4.802613 0.000000\n2.772790 4.802613 0.000000\n0.000000 0.000000 3.044853\nSm B Ru\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Sm\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": [
"Sm",
"B",
"Ru"
],
"chemical_system": "B-Ru-Sm",
"density": 9.730324425597866,
"density_atomic": 0.0739878407275373,
"volume": 81.09440606727802,
"volume_molar": 8.139365469762438,
"formula_full": "Sm1 B2 Ru3",
"formula_reduced": "SmB2Ru3",
"formula_anonymous": "AB2C3",
"energy": -48.51632685999999,
"energy_per_atom": -8.086054476666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.51632685999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001563,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.760000Z",
"spacegroup": 191
},
{
"id": "mp-1213167",
"created_at": "2022-09-04T14:40:59.446547Z",
"structure_string": "Dy8 Os4 C8\n1.0\n5.132711 0.000000 0.000000\n0.000000 6.441449 0.000000\n0.000000 0.000000 9.816292\nDy Os C\n8 4 8\ndirect\n0.250000 0.686535 0.552103 Dy\n0.750000 0.313465 0.447897 Dy\n0.750000 0.813465 0.052103 Dy\n0.250000 0.186535 0.947897 Dy\n0.250000 0.522516 0.221564 Dy\n0.750000 0.477484 0.778436 Dy\n0.750000 0.977484 0.721564 Dy\n0.250000 0.022516 0.278436 Dy\n0.250000 0.727789 0.864438 Os\n0.750000 0.272211 0.135562 Os\n0.750000 0.772211 0.364438 Os\n0.250000 0.227789 0.635562 Os\n0.250000 0.465031 0.757538 C\n0.750000 0.534969 0.242462 C\n0.750000 0.034969 0.257538 C\n0.250000 0.965031 0.742462 C\n0.250000 0.822453 0.052365 C\n0.750000 0.177547 0.947635 C\n0.750000 0.677547 0.552365 C\n0.250000 0.322453 0.447635 C\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Dy",
"Os",
"C"
],
"chemical_system": "C-Dy-Os",
"density": 11.036275087163839,
"density_atomic": 0.06162432036704009,
"volume": 324.5471898250264,
"volume_molar": 9.772344301943743,
"formula_full": "Dy8 Os4 C8",
"formula_reduced": "Dy2OsC2",
"formula_anonymous": "AB2C2",
"energy": -163.26467753,
"energy_per_atom": -8.1632338765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.26467753,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.725000Z",
"spacegroup": 62
},
{
"id": "mp-1080677",
"created_at": "2022-09-04T14:41:10.207418Z",
"structure_string": "Tl4 Se6\n1.0\n3.194497 6.350625 0.000000\n-3.194497 6.350625 0.000000\n0.000000 2.570509 7.269544\nTl Se\n4 6\ndirect\n0.778518 0.439919 0.535349 Tl\n0.560081 0.221482 0.964651 Tl\n0.221482 0.560081 0.464651 Tl\n0.439919 0.778518 0.035349 Tl\n0.150015 0.849985 0.750000 Se\n0.849985 0.150015 0.250000 Se\n0.979963 0.655581 0.054630 Se\n0.344419 0.020037 0.445370 Se\n0.020037 0.344419 0.945370 Se\n0.655581 0.979963 0.554630 Se\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Tl",
"Se"
],
"chemical_system": "Se-Tl",
"density": 7.269722662275185,
"density_atomic": 0.0339034490180172,
"volume": 294.9552417125978,
"volume_molar": 17.762619834930874,
"formula_full": "Tl4 Se6",
"formula_reduced": "Tl2Se3",
"formula_anonymous": "A2B3",
"energy": -35.33803406,
"energy_per_atom": -3.5338034059999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.50603406,
"band_gap": 0.8149999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001562,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.871000Z",
"spacegroup": 15
},
{
"id": "mp-1244919",
"created_at": "2022-09-04T14:42:24.243057Z",
"structure_string": "Be50 O50\n1.0\n9.396338 -0.509131 -0.135702\n-0.510472 9.826972 -0.097921\n-0.151761 -0.069161 8.980518\nBe O\n50 50\ndirect\n0.059251 0.040467 0.422456 Be\n0.210175 0.340991 0.929323 Be\n0.838915 0.119136 0.286949 Be\n0.891326 0.390681 0.827119 Be\n0.091656 0.224546 0.181497 Be\n0.979738 0.950010 0.736024 Be\n0.750072 0.360027 0.363748 Be\n0.478830 0.440358 0.845416 Be\n0.085259 0.790953 0.641774 Be\n0.210561 0.981809 0.154520 Be\n0.301143 0.211066 0.404590 Be\n0.984993 0.071847 0.023402 Be\n0.016067 0.301078 0.441893 Be\n0.737100 0.227831 0.557979 Be\n0.549254 0.654723 0.620798 Be\n0.822851 0.857962 0.946968 Be\n0.426332 0.600626 0.303413 Be\n0.726507 0.461676 0.084550 Be\n0.878017 0.821939 0.413430 Be\n0.492822 0.352045 0.563736 Be\n0.646016 0.231548 0.782735 Be\n0.193004 0.495766 0.244783 Be\n0.908612 0.690899 0.144952 Be\n0.109977 0.193278 0.688035 Be\n0.329694 0.602925 0.838543 Be\n0.649610 0.608037 0.836384 Be\n0.469974 0.515618 0.078708 Be\n0.611701 0.953140 0.731259 Be\n0.944919 0.664234 0.846295 Be\n0.502747 0.076363 0.523856 Be\n0.806985 0.488166 0.612780 Be\n0.135059 0.759554 0.969604 Be\n0.519358 0.312474 0.271436 Be\n0.132033 0.793134 0.272393 Be\n0.297979 0.940432 0.482745 Be\n0.080583 0.467664 0.715664 Be\n0.676194 0.703107 0.197135 Be\n0.209802 0.428668 0.535822 Be\n0.482702 0.023945 0.253213 Be\n0.355036 0.201937 0.712683 Be\n0.301845 0.675617 0.563345 Be\n0.623923 0.048756 0.015740 Be\n0.356088 0.745475 0.131263 Be\n0.570158 0.821839 0.456478 Be\n0.771918 0.743712 0.664086 Be\n0.415318 0.877028 0.962745 Be\n0.018328 0.458294 0.021646 Be\n0.755809 0.915491 0.241715 Be\n0.972491 0.563454 0.385960 Be\n0.777764 0.257197 0.066643 Be\n0.067092 0.393147 0.867773 O\n0.605445 0.493451 0.961535 O\n0.554008 0.938055 0.893198 O\n0.076949 0.329219 0.606410 O\n0.916450 0.808670 0.588706 O\n0.841197 0.484202 0.444610 O\n0.846763 0.230482 0.418441 O\n0.142238 0.105752 0.081504 O\n0.654839 0.030998 0.194488 O\n0.627736 0.824228 0.631190 O\n0.774318 0.589865 0.175734 O\n0.131529 0.383185 0.128185 O\n0.228444 0.557914 0.667261 O\n0.682156 0.331548 0.197681 O\n0.449268 0.664351 0.474823 O\n0.259895 0.655092 0.245859 O\n0.786797 0.727097 0.846760 O\n0.348499 0.100990 0.570549 O\n0.631564 0.096605 0.645781 O\n0.049837 0.052391 0.619185 O\n0.475225 0.943957 0.420599 O\n0.183617 0.948219 0.350460 O\n0.689109 0.583949 0.644774 O\n0.802722 0.826702 0.108720 O\n0.420105 0.170566 0.288435 O\n0.120396 0.198168 0.362178 O\n0.342215 0.463282 0.940882 O\n0.106180 0.474254 0.392451 O\n0.064091 0.798685 0.810283 O\n0.116861 0.845898 0.109089 O\n0.898863 0.981221 0.348541 O\n0.904167 0.990505 0.885244 O\n0.610198 0.308817 0.466545 O\n0.780809 0.321006 0.704394 O\n0.382799 0.927271 0.126500 O\n0.235856 0.808900 0.573726 O\n0.483072 0.611855 0.772458 O\n0.668196 0.183252 0.944794 O\n0.496719 0.310635 0.738417 O\n0.341119 0.354438 0.500157 O\n0.506258 0.678694 0.154086 O\n0.905770 0.170628 0.133682 O\n0.700986 0.793769 0.354991 O\n0.438822 0.448746 0.237359 O\n0.232205 0.216943 0.811144 O\n0.307956 0.737980 0.944235 O\n0.010115 0.625658 0.010929 O\n0.937688 0.540926 0.727613 O\n0.851558 0.396617 0.996984 O\n0.984152 0.714865 0.324646 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Be",
"O"
],
"chemical_system": "Be-O",
"density": 2.5121806162951708,
"density_atomic": 0.1209735976804764,
"volume": 826.6266517436865,
"volume_molar": 4.978062052767981,
"formula_full": "Be50 O50",
"formula_reduced": "BeO",
"formula_anonymous": "AB",
"energy": -718.2290999200001,
"energy_per_atom": -7.182290999200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -683.87909992,
"band_gap": 4.4524,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.358000Z",
"spacegroup": 1
},
{
"id": "mp-636284",
"created_at": "2022-09-04T14:45:40.499159Z",
"structure_string": "W2 O6\n1.0\n2.746807 -2.747630 0.000000\n2.746807 2.747630 0.000000\n0.000000 0.000000 7.681691\nW O\n2 6\ndirect\n0.533753 0.466247 0.750000 W\n0.466247 0.533753 0.250000 W\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.487791 0.015564 0.250000 O\n0.984436 0.512209 0.250000 O\n0.512209 0.984436 0.750000 O\n0.015564 0.487791 0.750000 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 6.640348385589704,
"density_atomic": 0.06899486398234517,
"volume": 115.95065977732908,
"volume_molar": 8.728389929924324,
"formula_full": "W2 O6",
"formula_reduced": "WO3",
"formula_anonymous": "AB3",
"energy": -73.06653653000001,
"energy_per_atom": -9.133317066250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.06853653,
"band_gap": 1.6648,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.315000Z",
"spacegroup": 63
}
]
}