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=1729",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=1727",
"results": [
{
"id": "mp-557276",
"created_at": "2022-09-04T14:40:39.164576Z",
"structure_string": "Ca8 V4 Cl4 O16\n1.0\n6.397960 0.000000 0.000000\n0.000000 7.204389 0.000000\n0.000000 0.000000 11.190288\nCa V Cl O\n8 4 4 16\ndirect\n0.858883 0.972593 0.250000 Ca\n0.141117 0.472593 0.250000 Ca\n0.379332 0.750000 0.000000 Ca\n0.620668 0.250000 0.500000 Ca\n0.858883 0.527407 0.750000 Ca\n0.141117 0.027407 0.750000 Ca\n0.379332 0.750000 0.500000 Ca\n0.620668 0.250000 0.000000 Ca\n0.873142 0.750000 0.000000 V\n0.126858 0.250000 0.000000 V\n0.873142 0.750000 0.500000 V\n0.126858 0.250000 0.500000 V\n0.509599 0.804816 0.750000 Cl\n0.490401 0.195184 0.250000 Cl\n0.490401 0.304816 0.750000 Cl\n0.509599 0.695184 0.250000 Cl\n0.034995 0.730677 0.124758 O\n0.291323 0.436053 0.029061 O\n0.034995 0.769323 0.875242 O\n0.291323 0.063947 0.529061 O\n0.965005 0.269323 0.875242 O\n0.708677 0.563947 0.529061 O\n0.034995 0.730677 0.375242 O\n0.291323 0.436053 0.470939 O\n0.708677 0.936053 0.029061 O\n0.291323 0.063947 0.970939 O\n0.708677 0.936053 0.470939 O\n0.965005 0.230677 0.375242 O\n0.708677 0.563947 0.970939 O\n0.965005 0.269323 0.624758 O\n0.965005 0.230677 0.124758 O\n0.034995 0.769323 0.624758 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ca",
"V",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-O-V",
"density": 2.9688666916728033,
"density_atomic": 0.06203975004298963,
"volume": 515.7983386107459,
"volume_molar": 9.70690687152517,
"formula_full": "Ca8 V4 Cl4 O16",
"formula_reduced": "Ca2VClO4",
"formula_anonymous": "ABC2D4",
"energy": -235.24294405,
"energy_per_atom": -7.3513420015625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.99494405,
"band_gap": 3.4639000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000115,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.641000Z",
"spacegroup": 57
},
{
"id": "mp-505288",
"created_at": "2022-09-04T14:42:48.109348Z",
"structure_string": "Ca4 Al8 Si8 H16 O40\n1.0\n5.933739 0.000000 0.000000\n0.000000 8.854022 0.000000\n0.000000 0.000000 13.222380\nCa Al Si H O\n4 8 8 16 40\ndirect\n0.750000 0.082449 0.251505 Ca\n0.250000 0.917551 0.748495 Ca\n0.250000 0.582449 0.248495 Ca\n0.750000 0.417551 0.751505 Ca\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.750000 0.730112 0.131029 Si\n0.250000 0.269888 0.868971 Si\n0.250000 0.230112 0.368971 Si\n0.750000 0.769888 0.631029 Si\n0.750000 0.727300 0.365034 Si\n0.250000 0.272700 0.634966 Si\n0.250000 0.227300 0.134966 Si\n0.750000 0.772700 0.865034 Si\n0.750000 0.384098 0.172835 H\n0.250000 0.615902 0.827165 H\n0.250000 0.884098 0.327165 H\n0.750000 0.115902 0.672835 H\n0.750000 0.446814 0.287767 H\n0.250000 0.553186 0.712233 H\n0.250000 0.946814 0.212233 H\n0.750000 0.053186 0.787767 H\n0.750000 0.281701 0.031329 H\n0.250000 0.718299 0.968671 H\n0.250000 0.781701 0.468671 H\n0.750000 0.218299 0.531329 H\n0.750000 0.312903 0.403887 H\n0.250000 0.687097 0.596113 H\n0.250000 0.812903 0.096113 H\n0.750000 0.187097 0.903887 H\n0.750000 0.799500 0.248263 O\n0.250000 0.200500 0.751737 O\n0.250000 0.299500 0.251737 O\n0.750000 0.700500 0.748263 O\n0.027431 0.120009 0.121368 O\n0.527431 0.879991 0.878632 O\n0.972569 0.620009 0.378632 O\n0.472569 0.379991 0.621368 O\n0.972569 0.879991 0.878632 O\n0.472569 0.120009 0.121368 O\n0.027431 0.379991 0.621368 O\n0.527431 0.620009 0.378632 O\n0.021369 0.129887 0.384891 O\n0.521369 0.870113 0.615109 O\n0.978631 0.629887 0.115109 O\n0.478631 0.370113 0.884891 O\n0.978631 0.870113 0.615109 O\n0.478631 0.129887 0.384891 O\n0.021369 0.370113 0.884891 O\n0.521369 0.629887 0.115109 O\n0.750000 0.887204 0.062246 O\n0.250000 0.112796 0.937754 O\n0.250000 0.387204 0.437754 O\n0.750000 0.612796 0.562246 O\n0.750000 0.884729 0.433680 O\n0.250000 0.115271 0.566320 O\n0.250000 0.384729 0.066320 O\n0.750000 0.615271 0.933680 O\n0.750000 0.390184 0.051763 O\n0.250000 0.609816 0.948237 O\n0.250000 0.890184 0.448237 O\n0.750000 0.109816 0.551763 O\n0.750000 0.379538 0.462425 O\n0.250000 0.620462 0.537575 O\n0.250000 0.879538 0.037575 O\n0.750000 0.120462 0.962425 O\n0.750000 0.355064 0.246883 O\n0.250000 0.644936 0.753117 O\n0.250000 0.855064 0.253117 O\n0.750000 0.144936 0.746883 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Ca",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-H-O-Si",
"density": 3.004615443474806,
"density_atomic": 0.10940443348813678,
"volume": 694.6702028144136,
"volume_molar": 5.504475977797562,
"formula_full": "Ca4 Al8 Si8 H16 O40",
"formula_reduced": "CaAl2Si2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -540.8405526,
"energy_per_atom": -7.116323060526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -513.3605526,
"band_gap": 5.3279,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000115,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.192000Z",
"spacegroup": 62
},
{
"id": "mp-542112",
"created_at": "2022-09-04T14:45:33.919610Z",
"structure_string": "Ca1 Zr1 O3\n1.0\n4.160071 0.000000 0.000000\n0.000000 4.160071 0.000000\n0.000000 0.000000 4.160071\nCa Zr O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Zr",
"O"
],
"chemical_system": "Ca-O-Zr",
"density": 4.135496361472064,
"density_atomic": 0.06944928452355068,
"volume": 71.99498215571205,
"volume_molar": 8.671278331107725,
"formula_full": "Ca1 Zr1 O3",
"formula_reduced": "CaZrO3",
"formula_anonymous": "ABC3",
"energy": -42.78859336,
"energy_per_atom": -8.557718672,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.72759336,
"band_gap": 3.2122,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000115,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.979000Z",
"spacegroup": 221
},
{
"id": "mp-1228149",
"created_at": "2022-09-04T14:40:24.307361Z",
"structure_string": "Ba3 Sr9 Al4 O16 F4\n1.0\n6.952299 0.000000 0.000000\n0.000000 6.952299 0.000000\n0.000000 0.000000 11.290532\nBa Sr Al O F\n3 9 4 16 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.669007 0.170157 0.750532 Sr\n0.170157 0.669007 0.249468 Sr\n0.829843 0.330993 0.249468 Sr\n0.330993 0.829843 0.750532 Sr\n0.330993 0.170157 0.249468 Sr\n0.829843 0.669007 0.750532 Sr\n0.669007 0.829843 0.249468 Sr\n0.170157 0.330993 0.750532 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.636501 0.141346 0.102870 O\n0.138278 0.637951 0.603735 O\n0.363499 0.858654 0.102870 O\n0.861722 0.362049 0.603735 O\n0.858654 0.636501 0.102870 O\n0.362049 0.138278 0.603735 O\n0.141346 0.363499 0.102870 O\n0.637951 0.861722 0.603735 O\n0.858654 0.363499 0.897130 O\n0.362049 0.861722 0.396265 O\n0.141346 0.636501 0.897130 O\n0.637951 0.138278 0.396265 O\n0.636501 0.858654 0.897130 O\n0.138278 0.362049 0.396265 O\n0.363499 0.141346 0.897130 O\n0.861722 0.637951 0.396265 O\n0.000000 0.000000 0.750295 F\n0.500000 0.500000 0.246723 F\n0.000000 0.000000 0.249705 F\n0.500000 0.500000 0.753277 F\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Al",
"O",
"F"
],
"chemical_system": "Al-Ba-F-O-Sr",
"density": 4.991676245573502,
"density_atomic": 0.06596768009473668,
"volume": 545.7217829746344,
"volume_molar": 9.128926091309499,
"formula_full": "Ba3 Sr9 Al4 O16 F4",
"formula_reduced": "Ba3Sr9Al4(O4F)4",
"formula_anonymous": "A3B4C4D9E16",
"energy": -245.9427302,
"energy_per_atom": -6.831742505555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.1027302,
"band_gap": 4.3095,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.868000Z",
"spacegroup": 89
},
{
"id": "mp-23862",
"created_at": "2022-09-04T14:45:59.802319Z",
"structure_string": "Ba2 H2 I2\n1.0\n4.752471 0.000000 0.000000\n0.000000 4.752471 0.000000\n0.000000 0.000000 7.932977\nBa H I\n2 2 2\ndirect\n0.500000 0.000000 0.828975 Ba\n0.000000 0.500000 0.171025 Ba\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.500000 0.661567 I\n0.500000 0.000000 0.338433 I\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"H",
"I"
],
"chemical_system": "Ba-H-I",
"density": 4.916341024261685,
"density_atomic": 0.03348698937593545,
"volume": 179.1740646685827,
"volume_molar": 17.983523966259128,
"formula_full": "Ba2 H2 I2",
"formula_reduced": "BaHI",
"formula_anonymous": "ABC",
"energy": -22.07276236,
"energy_per_atom": -3.6787937266666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.95676236,
"band_gap": 2.8111,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000115,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.471000Z",
"spacegroup": 129
},
{
"id": "mp-1203156",
"created_at": "2022-09-04T14:39:12.089791Z",
"structure_string": "Y8 Cd8 Bi8 O32\n1.0\n-7.239549 7.239549 4.721983\n7.239549 -7.239549 4.721983\n7.239549 7.239549 -4.721983\nY Cd Bi O\n8 8 8 32\ndirect\n0.835555 0.164445 0.000000 Y\n0.835555 0.835555 0.671109 Y\n0.414445 0.585555 0.500000 Y\n0.414445 0.914445 0.828891 Y\n0.164445 0.164445 0.328891 Y\n0.164445 0.835555 0.000000 Y\n0.085555 0.585555 0.171109 Y\n0.085555 0.914445 0.500000 Y\n0.625000 0.266696 0.141696 Cd\n0.625000 0.483304 0.358304 Cd\n0.516696 0.375000 0.641696 Cd\n0.516696 0.875000 0.141696 Cd\n0.125000 0.266696 0.641696 Cd\n0.125000 0.483304 0.858304 Cd\n0.733304 0.375000 0.858304 Cd\n0.733304 0.875000 0.358304 Cd\n0.521007 0.660404 0.860603 Bi\n0.910404 0.271007 0.360603 Bi\n0.910404 0.549800 0.639397 Bi\n0.799800 0.660404 0.139397 Bi\n0.728993 0.089596 0.639397 Bi\n0.339596 0.478993 0.139397 Bi\n0.339596 0.200200 0.860603 Bi\n0.450200 0.089596 0.360603 Bi\n0.315601 0.593406 0.722195 O\n0.843406 0.065601 0.222195 O\n0.843406 0.621211 0.777805 O\n0.871211 0.593406 0.277805 O\n0.934399 0.156594 0.777805 O\n0.406594 0.684399 0.277805 O\n0.406594 0.128789 0.722195 O\n0.378789 0.156594 0.222195 O\n0.577113 0.916995 0.962067 O\n0.577113 0.615046 0.660118 O\n0.166995 0.327113 0.462067 O\n0.166995 0.704928 0.839882 O\n0.954928 0.916995 0.339882 O\n0.954928 0.615046 0.037933 O\n0.865046 0.327113 0.160118 O\n0.865046 0.704928 0.537933 O\n0.672887 0.833005 0.537933 O\n0.672887 0.134954 0.839882 O\n0.083005 0.422887 0.037933 O\n0.083005 0.045072 0.660118 O\n0.295072 0.833005 0.160118 O\n0.295072 0.134954 0.462067 O\n0.384954 0.422887 0.339882 O\n0.384954 0.045072 0.962067 O\n0.642317 0.142317 0.284635 O\n0.642317 0.357683 0.500000 O\n0.392317 0.392317 0.784635 O\n0.392317 0.607683 0.000000 O\n0.857683 0.142317 0.500000 O\n0.857683 0.357683 0.715365 O\n0.607683 0.392317 0.000000 O\n0.607683 0.607683 0.215365 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Y",
"Cd",
"Bi",
"O"
],
"chemical_system": "Bi-Cd-O-Y",
"density": 6.364731084873662,
"density_atomic": 0.05656927237167291,
"volume": 989.9367209828569,
"volume_molar": 10.645604066520733,
"formula_full": "Y8 Cd8 Bi8 O32",
"formula_reduced": "YCdBiO4",
"formula_anonymous": "ABCD4",
"energy": -371.40640742,
"energy_per_atom": -6.6322572753571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.42240742,
"band_gap": 2.0854,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000115,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.972000Z",
"spacegroup": 141
},
{
"id": "mp-1235112",
"created_at": "2022-09-04T14:48:07.401589Z",
"structure_string": "Li1 Dy2 O2 F2\n1.0\n-1.972197 -3.415945 0.000000\n1.972197 -3.415945 0.000000\n0.000000 -2.277297 6.341143\nLi Dy O F\n1 2 2 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.731693 0.731693 0.804923 Dy\n0.268307 0.268307 0.195077 Dy\n0.607220 0.607220 0.178340 O\n0.392780 0.392780 0.821660 O\n0.861746 0.861746 0.414763 F\n0.138254 0.138254 0.585237 F\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Li",
"Dy",
"O",
"F"
],
"chemical_system": "Dy-F-Li-O",
"density": 7.811743104089197,
"density_atomic": 0.08192931689893766,
"volume": 85.43950157224813,
"volume_molar": 7.350410070461708,
"formula_full": "Li1 Dy2 O2 F2",
"formula_reduced": "LiDy2(OF)2",
"formula_anonymous": "AB2C2D2",
"energy": -49.00450482,
"energy_per_atom": -7.0006435457142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.70650482,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.392000Z",
"spacegroup": 166
},
{
"id": "mp-1218319",
"created_at": "2022-09-04T14:39:38.053879Z",
"structure_string": "Sr1 Ca3 Zr16 P24 O96\n1.0\n8.933878 0.000091 -0.000042\n-4.466950 2.578978 7.687361\n4.466615 -28.369768 7.687499\nSr Ca Zr P O\n1 3 16 24 96\ndirect\n0.750000 0.250000 0.750000 Sr\n0.999973 -0.000017 0.000001 Ca\n0.250000 0.750000 0.250000 Ca\n0.500027 0.500017 0.499999 Ca\n0.699538 0.738971 0.339908 Zr\n0.949540 0.488994 0.589854 Zr\n0.199448 0.238769 0.839941 Zr\n0.449541 0.988964 0.089906 Zr\n0.050458 0.511035 0.410093 Zr\n0.300551 0.261230 0.660059 Zr\n0.550460 0.011005 0.910145 Zr\n0.800461 0.761028 0.160091 Zr\n0.063597 0.339932 0.212721 Zr\n0.313615 0.089941 0.462717 Zr\n0.563327 0.838695 0.712459 Zr\n0.813411 0.590158 0.962892 Zr\n0.686589 0.909842 0.537108 Zr\n0.936673 0.661305 0.787541 Zr\n0.186385 0.410059 0.037283 Zr\n0.436403 0.160068 0.287279 Zr\n0.394844 0.878419 0.363498 P\n0.644879 0.628235 0.613428 P\n0.895821 0.379545 0.863974 P\n0.144867 0.128437 0.113503 P\n0.014404 0.984071 0.257834 P\n0.264414 0.734084 0.507840 P\n0.513658 0.485215 0.757986 P\n0.764413 0.234123 0.007849 P\n0.893173 0.802758 0.439124 P\n0.144440 0.554334 0.688957 P\n0.393136 0.302773 0.939143 P\n0.643124 0.052759 0.189144 P\n0.355133 0.371563 0.386497 P\n0.604179 0.120455 0.636026 P\n0.855121 0.871765 0.886572 P\n0.105156 0.621581 0.136502 P\n0.735587 0.265877 0.492151 P\n0.986342 0.014785 0.742014 P\n0.235586 0.765916 0.992160 P\n0.485596 0.515929 0.242166 P\n0.856876 0.447241 0.310856 P\n0.106864 0.197227 0.560857 P\n0.355560 0.945666 0.811043 P\n0.606827 0.697242 0.060876 P\n0.080816 0.350748 0.565813 O\n0.331827 0.100669 0.815632 O\n0.580836 0.850798 0.065816 O\n0.830862 0.600818 0.315814 O\n0.766532 0.287101 0.629019 O\n0.017132 0.037972 0.878754 O\n0.267069 0.787856 0.128758 O\n0.517058 0.537845 0.378756 O\n0.797831 0.381965 0.534573 O\n0.046997 0.131957 0.784383 O\n0.297901 0.882064 0.034570 O\n0.547855 0.632079 0.284574 O\n0.669138 0.899182 0.184186 O\n0.919164 0.649202 0.434184 O\n0.168173 0.399331 0.684368 O\n0.419184 0.149252 0.934187 O\n0.982942 0.962155 0.121244 O\n0.232931 0.712144 0.371242 O\n0.482868 0.462028 0.621246 O\n0.733468 0.212899 0.870981 O\n0.952145 0.867921 0.215426 O\n0.202099 0.617936 0.465430 O\n0.453003 0.368043 0.715617 O\n0.702169 0.118035 0.965427 O\n0.845057 0.831964 0.394932 O\n0.095376 0.581875 0.644678 O\n0.345079 0.331902 0.894928 O\n0.595043 0.081919 0.144936 O\n0.559554 0.864338 0.362533 O\n0.809568 0.614081 0.612493 O\n0.059776 0.364087 0.862745 O\n0.309573 0.114361 0.112533 O\n0.878999 0.927628 0.299260 O\n0.129005 0.677654 0.549256 O\n0.377937 0.427290 0.799290 O\n0.628982 0.177583 0.049264 O\n0.904957 0.418081 0.355064 O\n0.154921 0.168098 0.605072 O\n0.404624 0.918125 0.855322 O\n0.654943 0.668036 0.105068 O\n0.190427 0.385639 0.387467 O\n0.440224 0.135913 0.637255 O\n0.690432 0.885919 0.887507 O\n0.940446 0.635662 0.137467 O\n0.871018 0.322417 0.450736 O\n0.122063 0.072710 0.700710 O\n0.370995 0.822346 0.950744 O\n0.621001 0.572372 0.200740 O\n0.359733 0.315042 0.433507 O\n0.605757 0.058912 0.682348 O\n0.859758 0.815272 0.933586 O\n0.109762 0.565063 0.183506 O\n0.569849 0.267010 0.481561 O\n0.819256 0.010573 0.730810 O\n0.069905 0.767075 0.981574 O\n0.319843 0.516992 0.231560 O\n0.006093 0.476511 0.272066 O\n0.256138 0.226498 0.522071 O\n0.501798 0.969270 0.772060 O\n0.756099 0.726615 0.022117 O\n0.390238 0.934937 0.316494 O\n0.640242 0.684728 0.566414 O\n0.894243 0.441088 0.817652 O\n0.140267 0.184958 0.066493 O\n0.180157 0.983008 0.268440 O\n0.430095 0.732925 0.518426 O\n0.680744 0.489427 0.769190 O\n0.930151 0.232990 0.018439 O\n0.743901 0.773385 0.477883 O\n0.998202 0.530730 0.727940 O\n0.243862 0.273502 0.977929 O\n0.493907 0.023489 0.227934 O\n0.146423 0.258615 0.151915 O\n0.396429 0.008594 0.401918 O\n0.646683 0.758225 0.651695 O\n0.896680 0.508561 0.902578 O\n0.056965 0.161874 0.248619 O\n0.306934 0.911880 0.498628 O\n0.555208 0.661874 0.748586 O\n0.806902 0.411858 0.998673 O\n0.809735 0.208420 0.202087 O\n0.059723 0.958431 0.452088 O\n0.311117 0.708876 0.701630 O\n0.559670 0.458464 0.952089 O\n0.603320 0.991439 0.597422 O\n0.853317 0.741775 0.848305 O\n0.103571 0.491406 0.098082 O\n0.353577 0.241385 0.348085 O\n0.693098 0.088142 0.501327 O\n0.944792 0.838126 0.751414 O\n0.193066 0.588120 0.001372 O\n0.443035 0.338126 0.251381 O\n0.940330 0.041536 0.547911 O\n0.188883 0.791124 0.798370 O\n0.440277 0.541569 0.047912 O\n0.690265 0.291580 0.297913 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Zr",
"P",
"O"
],
"chemical_system": "Ca-O-P-Sr-Zr",
"density": 3.083383205455075,
"density_atomic": 0.06586682771831141,
"volume": 2125.5008757781584,
"volume_molar": 9.142903899599531,
"formula_full": "Sr1 Ca3 Zr16 P24 O96",
"formula_reduced": "SrCa3Zr16(PO4)24",
"formula_anonymous": "AB3C16D24E96",
"energy": -1204.51010369,
"energy_per_atom": -8.603643597785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1138.55810369,
"band_gap": 4.1966,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.917000Z",
"spacegroup": 2
},
{
"id": "mp-1021498",
"created_at": "2022-09-04T14:46:24.118378Z",
"structure_string": "P12 Pd4\n1.0\n-4.111256 4.111256 4.111256\n4.111256 -4.111256 4.111256\n4.111256 4.111256 -4.111256\nP Pd\n12 4\ndirect\n0.865105 0.635675 0.500780 P\n0.134895 0.364325 0.499220 P\n0.134895 0.635675 0.770570 P\n0.865105 0.364325 0.229430 P\n0.635675 0.500780 0.865105 P\n0.364325 0.499220 0.134895 P\n0.635675 0.770570 0.134895 P\n0.364325 0.229430 0.865105 P\n0.500780 0.865105 0.635675 P\n0.499220 0.134895 0.364325 P\n0.770570 0.134895 0.635675 P\n0.229430 0.865105 0.364325 P\n0.500000 0.500000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 16,
"nelements": 2,
"elements": [
"P",
"Pd"
],
"chemical_system": "P-Pd",
"density": 4.763462956406369,
"density_atomic": 0.05756207359560878,
"volume": 277.96079954320106,
"volume_molar": 10.461994128820628,
"formula_full": "P12 Pd4",
"formula_reduced": "P3Pd",
"formula_anonymous": "AB3",
"energy": -89.9026492,
"energy_per_atom": -5.618915575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.9026492,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001151,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.145000Z",
"spacegroup": 204
},
{
"id": "mp-1223274",
"created_at": "2022-09-04T14:43:48.109296Z",
"structure_string": "La2 Bi2 S4 O1 F1\n1.0\n4.109577 0.000000 0.000000\n0.000000 4.109577 0.000000\n0.000000 0.000000 13.150136\nLa Bi S O F\n2 2 4 1 1\ndirect\n0.500000 0.000000 0.106034 La\n0.000000 0.500000 0.893966 La\n0.500000 0.000000 0.616493 Bi\n0.000000 0.500000 0.383507 Bi\n0.500000 0.000000 0.378107 S\n0.000000 0.500000 0.621893 S\n0.500000 0.000000 0.816653 S\n0.000000 0.500000 0.183347 S\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 F\n",
"nsites": 10,
"nelements": 5,
"elements": [
"La",
"Bi",
"S",
"O",
"F"
],
"chemical_system": "Bi-F-La-O-S",
"density": 6.422922901673022,
"density_atomic": 0.045027259101918946,
"volume": 222.0876908666605,
"volume_molar": 13.374433354623958,
"formula_full": "La2 Bi2 S4 O1 F1",
"formula_reduced": "La2Bi2S4OF",
"formula_anonymous": "ABC2D2E4",
"energy": -62.42764004,
"energy_per_atom": -6.242764004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.26664004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.534000Z",
"spacegroup": 115
},
{
"id": "mp-3379",
"created_at": "2022-09-04T14:47:28.885801Z",
"structure_string": "K4 Sb2 F10\n1.0\n3.200437 -7.031379 0.000000\n3.200437 7.031379 0.000000\n0.000000 0.000000 6.634669\nK Sb F\n4 2 10\ndirect\n0.248152 0.751848 0.250000 K\n0.751848 0.248152 0.750000 K\n0.427826 0.572174 0.750000 K\n0.572174 0.427826 0.250000 K\n0.906829 0.093171 0.250000 Sb\n0.093171 0.906829 0.750000 Sb\n0.113958 0.353487 0.468715 F\n0.353487 0.113958 0.531285 F\n0.886042 0.646513 0.968715 F\n0.646513 0.886042 0.031285 F\n0.886042 0.646513 0.531285 F\n0.646513 0.886042 0.468715 F\n0.234534 0.765466 0.750000 F\n0.765466 0.234534 0.250000 F\n0.353487 0.113958 0.968715 F\n0.113958 0.353487 0.031285 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Sb",
"F"
],
"chemical_system": "F-K-Sb",
"density": 3.2803970215406366,
"density_atomic": 0.05358224869712052,
"volume": 298.60635544509785,
"volume_molar": 11.239059402006074,
"formula_full": "K4 Sb2 F10",
"formula_reduced": "K2SbF5",
"formula_anonymous": "AB2C5",
"energy": -78.54443182,
"energy_per_atom": -4.90902698875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.92443182,
"band_gap": 4.6778,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001152,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.338000Z",
"spacegroup": 63
},
{
"id": "mp-3765",
"created_at": "2022-09-04T14:41:11.285696Z",
"structure_string": "Sr8 P16 O48\n1.0\n8.055077 0.000000 0.000000\n0.000000 7.312516 0.000000\n0.000000 0.172232 17.714777\nSr P O\n8 16 48\ndirect\n0.655882 0.483426 0.327543 Sr\n0.155882 0.516574 0.172457 Sr\n0.344118 0.516574 0.672457 Sr\n0.844118 0.483426 0.827543 Sr\n0.117755 0.019189 0.102628 Sr\n0.617755 0.980811 0.397372 Sr\n0.882245 0.980811 0.897372 Sr\n0.382245 0.019189 0.602628 Sr\n0.790544 0.757338 0.089657 P\n0.290544 0.242662 0.410343 P\n0.209456 0.242662 0.910343 P\n0.709456 0.757338 0.589657 P\n0.802185 0.361542 0.040732 P\n0.302185 0.638458 0.459268 P\n0.197815 0.638458 0.959268 P\n0.697815 0.361542 0.540732 P\n0.514374 0.869558 0.192743 P\n0.014374 0.130442 0.307257 P\n0.485626 0.130442 0.807257 P\n0.985626 0.869558 0.692743 P\n0.517585 0.269721 0.144560 P\n0.017585 0.730279 0.355440 P\n0.482415 0.730279 0.855440 P\n0.982415 0.269721 0.644560 P\n0.340589 0.260991 0.117383 O\n0.840589 0.739009 0.382617 O\n0.659411 0.739009 0.882617 O\n0.159411 0.260991 0.617383 O\n0.566659 0.082928 0.187776 O\n0.066659 0.917072 0.312224 O\n0.433341 0.917072 0.812224 O\n0.933341 0.082928 0.687776 O\n0.563325 0.424464 0.195209 O\n0.063325 0.575536 0.304791 O\n0.436675 0.575536 0.804791 O\n0.936675 0.424464 0.695209 O\n0.337021 0.090316 0.464266 O\n0.837021 0.909684 0.035734 O\n0.662979 0.909684 0.535734 O\n0.162979 0.090316 0.964266 O\n0.911173 0.730196 0.153857 O\n0.944107 0.322470 0.093882 O\n0.411173 0.269804 0.346143 O\n0.588827 0.730196 0.653857 O\n0.633156 0.266044 0.070348 O\n0.133156 0.733956 0.429652 O\n0.366844 0.733956 0.929652 O\n0.866844 0.266044 0.570348 O\n0.168185 0.840377 0.679338 O\n0.668185 0.159623 0.820662 O\n0.831815 0.159623 0.320662 O\n0.331815 0.840377 0.179338 O\n0.910766 0.801826 0.765217 O\n0.410766 0.198174 0.734783 O\n0.089234 0.198174 0.234783 O\n0.589234 0.801826 0.265217 O\n0.895506 0.788804 0.619044 O\n0.395506 0.211196 0.880956 O\n0.104494 0.211196 0.380956 O\n0.604494 0.788804 0.119044 O\n0.681783 0.309759 0.459307 O\n0.181783 0.690241 0.040693 O\n0.318217 0.690241 0.540693 O\n0.818217 0.309759 0.959307 O\n0.741884 0.576398 0.541476 O\n0.241884 0.423602 0.958524 O\n0.258116 0.423602 0.458524 O\n0.758116 0.576398 0.041476 O\n0.555893 0.322470 0.593882 O\n0.055893 0.677530 0.906118 O\n0.444107 0.677530 0.406118 O\n0.088827 0.269804 0.846143 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Sr",
"P",
"O"
],
"chemical_system": "O-P-Sr",
"density": 3.1263056376841782,
"density_atomic": 0.06900177793982361,
"volume": 1043.4513740035966,
"volume_molar": 8.727515347868144,
"formula_full": "Sr8 P16 O48",
"formula_reduced": "Sr(PO3)2",
"formula_anonymous": "AB2C6",
"energy": -553.20054048,
"energy_per_atom": -7.68334084,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.22454048,
"band_gap": 5.4627,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001152,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.815000Z",
"spacegroup": 14
}
]
}