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=created_at&page=12133",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=12131",
"results": [
{
"id": "mp-570037",
"created_at": "2022-09-04T14:48:29.133398Z",
"structure_string": "Co6 Au12 C24 N24\n1.0\n4.327106 -7.494768 0.000000\n4.327106 7.494768 0.000000\n0.000000 0.000000 20.224039\nCo Au C N\n6 12 24 24\ndirect\n0.500000 0.500000 0.292384 Co\n0.000000 0.500000 0.707616 Co\n0.500000 0.000000 0.374283 Co\n0.000000 0.500000 0.959050 Co\n0.500000 0.500000 0.040950 Co\n0.500000 0.000000 0.625717 Co\n0.998458 0.682917 0.459710 Au\n0.684459 0.682917 0.540290 Au\n0.998458 0.315541 0.206957 Au\n0.682917 0.684459 0.793043 Au\n0.684459 0.001542 0.126377 Au\n0.001542 0.684459 0.206957 Au\n0.001542 0.317083 0.459710 Au\n0.315541 0.317083 0.540290 Au\n0.682917 0.998458 0.873623 Au\n0.315541 0.998458 0.126377 Au\n0.317083 0.001542 0.873623 Au\n0.317083 0.315541 0.793043 Au\n0.814939 0.603089 0.388639 C\n0.214296 0.813382 0.804159 C\n0.813382 0.599086 0.137493 C\n0.813382 0.214296 0.529174 C\n0.603089 0.788151 0.721972 C\n0.788151 0.185061 0.055306 C\n0.186618 0.400914 0.137493 C\n0.211849 0.396911 0.611361 C\n0.396911 0.185061 0.944694 C\n0.185061 0.788151 0.278028 C\n0.785704 0.599086 0.862507 C\n0.599086 0.785704 0.470826 C\n0.603089 0.814939 0.944694 C\n0.400914 0.214296 0.470826 C\n0.599086 0.813382 0.195841 C\n0.788151 0.603089 0.611361 C\n0.214296 0.400914 0.862507 C\n0.400914 0.186618 0.195841 C\n0.814939 0.211849 0.278028 C\n0.785704 0.186618 0.804159 C\n0.211849 0.814939 0.055306 C\n0.185061 0.396911 0.388639 C\n0.186618 0.785704 0.529174 C\n0.396911 0.211849 0.721972 C\n0.561287 0.859278 0.682372 N\n0.438713 0.140722 0.682372 N\n0.859278 0.561287 0.650962 N\n0.298980 0.443879 0.097591 N\n0.701020 0.144899 0.569076 N\n0.701020 0.556121 0.097591 N\n0.140722 0.438713 0.650962 N\n0.556121 0.855101 0.430924 N\n0.140722 0.702010 0.015705 N\n0.443879 0.298980 0.235743 N\n0.855101 0.556121 0.902409 N\n0.144899 0.443879 0.902409 N\n0.556121 0.701020 0.235743 N\n0.702010 0.140722 0.317628 N\n0.297990 0.438713 0.349038 N\n0.443879 0.144899 0.430924 N\n0.855101 0.298980 0.764257 N\n0.702010 0.561287 0.349038 N\n0.859278 0.297990 0.015705 N\n0.438713 0.297990 0.984295 N\n0.298980 0.855101 0.569076 N\n0.561287 0.702010 0.984295 N\n0.144899 0.701020 0.764257 N\n0.297990 0.859278 0.317628 N\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Co",
"Au",
"C",
"N"
],
"chemical_system": "Au-C-Co-N",
"density": 4.230113002532947,
"density_atomic": 0.050314170579543724,
"volume": 1311.7576865479261,
"volume_molar": 11.969074896066017,
"formula_full": "Co6 Au12 C24 N24",
"formula_reduced": "CoAu2(CN)4",
"formula_anonymous": "AB2C4D4",
"energy": -487.6681142,
"energy_per_atom": -7.3889108212121215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -479.0041142,
"band_gap": 0.866,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0561464,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:47.065000Z",
"spacegroup": 181
},
{
"id": "mp-14023",
"created_at": "2022-09-04T14:48:29.134190Z",
"structure_string": "Na12 Li12 Sc8 F48\n1.0\n-6.386601 6.386601 6.386601\n6.386601 -6.386601 6.386601\n6.386601 6.386601 -6.386601\nNa Li Sc F\n12 12 8 48\ndirect\n0.625000 0.875000 0.750000 Na\n0.875000 0.625000 0.250000 Na\n0.750000 0.625000 0.875000 Na\n0.875000 0.750000 0.625000 Na\n0.625000 0.250000 0.875000 Na\n0.250000 0.875000 0.625000 Na\n0.375000 0.125000 0.250000 Na\n0.125000 0.375000 0.750000 Na\n0.250000 0.375000 0.125000 Na\n0.125000 0.250000 0.375000 Na\n0.750000 0.125000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.625000 0.750000 0.375000 Li\n0.750000 0.875000 0.125000 Li\n0.250000 0.125000 0.875000 Li\n0.375000 0.625000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.875000 0.125000 0.750000 Li\n0.250000 0.625000 0.375000 Li\n0.375000 0.250000 0.625000 Li\n0.125000 0.750000 0.875000 Li\n0.750000 0.375000 0.625000 Li\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.520052 0.400712 0.821864 F\n0.801812 0.421152 0.821864 F\n0.520052 0.619340 0.698188 F\n0.698188 0.520052 0.619340 F\n0.078848 0.880660 0.400712 F\n0.979948 0.801812 0.880660 F\n0.078848 0.698188 0.678136 F\n0.880660 0.979948 0.801812 F\n0.099288 0.979948 0.678136 F\n0.400712 0.078848 0.880660 F\n0.421152 0.821864 0.801812 F\n0.619340 0.698188 0.520052 F\n0.400712 0.821864 0.520052 F\n0.821864 0.801812 0.421152 F\n0.678136 0.078848 0.698188 F\n0.880660 0.400712 0.078848 F\n0.421152 0.099288 0.619340 F\n0.979948 0.678136 0.099288 F\n0.801812 0.880660 0.979948 F\n0.821864 0.520052 0.400712 F\n0.321864 0.900712 0.020052 F\n0.301812 0.321864 0.921152 F\n0.900712 0.380660 0.578848 F\n0.119340 0.020052 0.198188 F\n0.380660 0.578848 0.900712 F\n0.921152 0.301812 0.321864 F\n0.020052 0.198188 0.119340 F\n0.921152 0.119340 0.599288 F\n0.301812 0.479948 0.380660 F\n0.479948 0.380660 0.301812 F\n0.198188 0.578848 0.178136 F\n0.020052 0.321864 0.900712 F\n0.900712 0.020052 0.321864 F\n0.599288 0.921152 0.119340 F\n0.578848 0.178136 0.198188 F\n0.380660 0.301812 0.479948 F\n0.599288 0.178136 0.479948 F\n0.178136 0.198188 0.578848 F\n0.321864 0.921152 0.301812 F\n0.119340 0.599288 0.921152 F\n0.578848 0.900712 0.380660 F\n0.198188 0.119340 0.020052 F\n0.178136 0.479948 0.599288 F\n0.479948 0.599288 0.178136 F\n0.678136 0.099288 0.979948 F\n0.698188 0.678136 0.078848 F\n0.099288 0.619340 0.421152 F\n0.619340 0.421152 0.099288 F\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Li",
"Sc",
"F"
],
"chemical_system": "F-Li-Na-Sc",
"density": 2.598749653888606,
"density_atomic": 0.07677514435675059,
"volume": 1042.0039020475754,
"volume_molar": 7.843867713249689,
"formula_full": "Na12 Li12 Sc8 F48",
"formula_reduced": "Na3Li3Sc2F12",
"formula_anonymous": "A2B3C3D12",
"energy": -468.9471583,
"energy_per_atom": -5.86183947875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.7711583,
"band_gap": 6.8685,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0323085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:53.380000Z",
"spacegroup": 230
},
{
"id": "mp-569280",
"created_at": "2022-09-04T14:48:29.135979Z",
"structure_string": "Y4 Si5 Rh9\n1.0\n11.400331 -2.770657 0.000000\n11.400331 2.770657 0.000000\n10.726970 0.000000 4.751442\nY Si Rh\n4 5 9\ndirect\n0.948811 0.948811 0.948811 Y\n0.851090 0.851090 0.851090 Y\n0.148910 0.148910 0.148910 Y\n0.051189 0.051189 0.051189 Y\n0.278357 0.278357 0.278357 Si\n0.500000 0.500000 0.500000 Si\n0.388213 0.388213 0.388213 Si\n0.721643 0.721643 0.721643 Si\n0.611787 0.611787 0.611787 Si\n0.608317 0.608317 0.108389 Rh\n0.891611 0.391683 0.391683 Rh\n0.500000 0.000000 0.500000 Rh\n0.391683 0.891611 0.391683 Rh\n0.500000 0.500000 0.000000 Rh\n0.108389 0.608317 0.608317 Rh\n0.000000 0.500000 0.500000 Rh\n0.391683 0.391683 0.891611 Rh\n0.608317 0.108389 0.608317 Rh\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Y",
"Si",
"Rh"
],
"chemical_system": "Rh-Si-Y",
"density": 7.867816827255562,
"density_atomic": 0.05996762535238093,
"volume": 300.1619606283999,
"volume_molar": 10.042319876121125,
"formula_full": "Y4 Si5 Rh9",
"formula_reduced": "Y4Si5Rh9",
"formula_anonymous": "A4B5C9",
"energy": -137.70162461,
"energy_per_atom": -7.6500902561111115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.70162461,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0664844,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:46.326000Z",
"spacegroup": 166
},
{
"id": "mp-1195048",
"created_at": "2022-09-04T14:48:29.138613Z",
"structure_string": "Na2 Ca2 Mn6 Si10 H2 O30\n1.0\n0.003508 0.479991 -6.865250\n-7.779435 -0.257528 0.567074\n3.941448 11.463992 -0.361136\nNa Ca Mn Si H O\n2 2 6 10 2 30\ndirect\n0.362037 0.526877 0.860579 Na\n0.637963 0.473123 0.139421 Na\n0.281361 0.706450 0.474977 Ca\n0.718639 0.293550 0.525023 Ca\n0.133611 0.864147 0.056406 Mn\n0.866389 0.135853 0.943594 Mn\n0.063025 0.939628 0.348611 Mn\n0.936975 0.060372 0.651389 Mn\n0.170921 0.810194 0.766342 Mn\n0.829079 0.189806 0.233658 Mn\n0.356472 0.206900 0.945617 Si\n0.643528 0.793100 0.054383 Si\n0.422877 0.129617 0.673431 Si\n0.577123 0.870383 0.326569 Si\n0.214708 0.355564 0.551454 Si\n0.785292 0.644436 0.448546 Si\n0.299025 0.273818 0.278564 Si\n0.700975 0.726182 0.721436 Si\n0.119796 0.487952 0.146373 Si\n0.880204 0.512048 0.853627 Si\n0.477850 0.819538 0.891425 H\n0.522150 0.180462 0.108575 H\n0.555868 0.178716 0.998751 O\n0.444132 0.821284 0.001249 O\n0.178692 0.053068 0.936559 O\n0.821308 0.946932 0.063441 O\n0.418249 0.232917 0.817977 O\n0.581751 0.767083 0.182023 O\n0.249173 0.970391 0.647038 O\n0.750827 0.029609 0.352962 O\n0.358937 0.924251 0.383226 O\n0.641063 0.075749 0.616774 O\n0.378026 0.302064 0.626048 O\n0.621974 0.697936 0.373952 O\n0.167235 0.569700 0.611298 O\n0.832765 0.430300 0.388703 O\n0.032795 0.205923 0.529975 O\n0.967205 0.794077 0.470025 O\n0.335359 0.345610 0.421172 O\n0.664641 0.654390 0.578828 O\n0.134165 0.107660 0.236571 O\n0.865835 0.892340 0.763429 O\n0.486159 0.782791 0.792376 O\n0.513841 0.217209 0.207624 O\n0.235330 0.462721 0.257782 O\n0.764670 0.537279 0.742218 O\n0.076650 0.702333 0.176885 O\n0.923350 0.297667 0.823115 O\n0.069904 0.654930 0.880593 O\n0.930096 0.345070 0.119407 O\n0.282226 0.416094 0.029648 O\n0.717774 0.583906 0.970352 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mn",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-Mn-Na-O-Si",
"density": 3.3447305663529026,
"density_atomic": 0.08595047158692178,
"volume": 604.9995891809897,
"volume_molar": 7.006524395750178,
"formula_full": "Na2 Ca2 Mn6 Si10 H2 O30",
"formula_reduced": "NaCaMn3Si5HO15",
"formula_anonymous": "ABCD3E5F15",
"energy": -419.56012364,
"energy_per_atom": -8.068463916153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.94212364,
"band_gap": 3.1151,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 29.9962934,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:21.422000Z",
"spacegroup": 2
},
{
"id": "mp-1187012",
"created_at": "2022-09-04T14:48:29.139860Z",
"structure_string": "Sm4 Mg2\n1.0\n1.866135 6.787604 0.000000\n-1.866135 6.787604 0.000000\n0.000000 2.049993 7.208508\nSm Mg\n4 2\ndirect\n0.847064 0.847064 0.571290 Sm\n0.152936 0.152936 0.428710 Sm\n0.836196 0.836196 0.087218 Sm\n0.163804 0.163804 0.912782 Sm\n0.496201 0.496201 0.763871 Mg\n0.503799 0.503799 0.236129 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sm",
"Mg"
],
"chemical_system": "Mg-Sm",
"density": 5.910999524769426,
"density_atomic": 0.032856122928472675,
"volume": 182.61436424078144,
"volume_molar": 18.328823437598274,
"formula_full": "Sm4 Mg2",
"formula_reduced": "Sm2Mg",
"formula_anonymous": "AB2",
"energy": -22.31135908,
"energy_per_atom": -3.7185598466666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.31135908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0357172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.099000Z",
"spacegroup": 12
},
{
"id": "mp-1194859",
"created_at": "2022-09-04T14:48:29.148958Z",
"structure_string": "Al4 V4 Te8 O32\n1.0\n8.104843 0.000000 0.000000\n0.000000 4.919119 0.000000\n-6.911256 0.000000 16.544605\nAl V Te O\n4 4 8 32\ndirect\n0.991028 0.746883 0.325052 Al\n0.991028 0.753117 0.825052 Al\n0.008972 0.253117 0.674948 Al\n0.008972 0.246883 0.174948 Al\n0.268941 0.225125 0.427558 V\n0.268941 0.274875 0.927558 V\n0.731059 0.774875 0.572442 V\n0.731059 0.725125 0.072442 V\n0.677459 0.268640 0.222580 Te\n0.677459 0.231360 0.722580 Te\n0.322541 0.731360 0.777420 Te\n0.322541 0.768640 0.277420 Te\n0.794735 0.160485 0.429961 Te\n0.794735 0.339515 0.929961 Te\n0.205265 0.839515 0.570039 Te\n0.205265 0.660485 0.070039 Te\n0.773480 0.577816 0.286511 O\n0.773480 0.922184 0.786511 O\n0.226520 0.422184 0.713489 O\n0.226520 0.077816 0.213489 O\n0.965405 0.917244 0.418567 O\n0.965405 0.582756 0.918567 O\n0.034595 0.082756 0.581433 O\n0.034595 0.417244 0.081433 O\n0.216056 0.930665 0.360725 O\n0.216056 0.569335 0.860725 O\n0.783944 0.069335 0.639275 O\n0.783944 0.430665 0.139275 O\n0.097716 0.569435 0.250323 O\n0.097716 0.930565 0.750323 O\n0.902284 0.430565 0.749677 O\n0.902284 0.069435 0.249677 O\n0.096171 0.455062 0.399861 O\n0.096171 0.044938 0.899861 O\n0.903829 0.544938 0.600139 O\n0.903829 0.955062 0.100139 O\n0.628697 0.110816 0.319929 O\n0.628697 0.389184 0.819929 O\n0.371303 0.889184 0.680071 O\n0.371303 0.610816 0.180071 O\n0.671412 0.888885 0.467231 O\n0.671412 0.611115 0.967231 O\n0.328588 0.111115 0.532769 O\n0.328588 0.388885 0.032769 O\n0.443548 0.371079 0.419065 O\n0.443548 0.128921 0.919065 O\n0.556452 0.628921 0.580935 O\n0.556452 0.871079 0.080935 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Al",
"V",
"Te",
"O"
],
"chemical_system": "Al-O-Te-V",
"density": 4.64336742973821,
"density_atomic": 0.07277008783737057,
"volume": 659.6116814819885,
"volume_molar": 8.275571651718376,
"formula_full": "Al4 V4 Te8 O32",
"formula_reduced": "AlV(TeO4)2",
"formula_anonymous": "ABC2D8",
"energy": -337.39118791,
"energy_per_atom": -7.028983081458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.60718791,
"band_gap": 2.8361,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0444471,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:47.939000Z",
"spacegroup": 14
},
{
"id": "mp-1043564",
"created_at": "2022-09-04T14:48:29.149408Z",
"structure_string": "Mg2 Co6 P8 O28\n1.0\n7.544760 0.000000 0.000000\n0.000000 7.315089 0.000000\n0.000000 3.583583 8.884508\nMg Co P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.128860 0.812850 0.521908 Co\n0.628860 0.187150 0.978092 Co\n0.871140 0.187150 0.478092 Co\n0.371140 0.812850 0.021908 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.926393 0.412281 0.705142 P\n0.426393 0.587719 0.794858 P\n0.073607 0.587719 0.294858 P\n0.573607 0.412281 0.205142 P\n0.207329 0.131208 0.687698 P\n0.707329 0.868792 0.812302 P\n0.792671 0.868792 0.312302 P\n0.292671 0.131208 0.187698 P\n0.383102 0.194030 0.602123 O\n0.883102 0.805970 0.897877 O\n0.616898 0.805970 0.397877 O\n0.116898 0.194030 0.102123 O\n0.384382 0.711247 0.625420 O\n0.884382 0.288753 0.874580 O\n0.615618 0.288753 0.374580 O\n0.115618 0.711247 0.125420 O\n0.790742 0.384541 0.596622 O\n0.290742 0.615459 0.903378 O\n0.209258 0.615459 0.403378 O\n0.709258 0.384541 0.096622 O\n0.114778 0.334379 0.671473 O\n0.614778 0.665621 0.828527 O\n0.885222 0.665621 0.328527 O\n0.385222 0.334379 0.171473 O\n0.527288 0.621098 0.190099 O\n0.027288 0.378902 0.309901 O\n0.472712 0.378902 0.809901 O\n0.972712 0.621098 0.690099 O\n0.785039 0.983474 0.141315 O\n0.285039 0.016526 0.358685 O\n0.214961 0.016526 0.858685 O\n0.714961 0.983474 0.641315 O\n0.414275 0.032120 0.109163 O\n0.914275 0.967880 0.390837 O\n0.585725 0.967880 0.890837 O\n0.085725 0.032120 0.609163 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"Co",
"P",
"O"
],
"chemical_system": "Co-Mg-O-P",
"density": 3.7183141195060854,
"density_atomic": 0.08973342613589358,
"volume": 490.3412462304267,
"volume_molar": 6.711145466439656,
"formula_full": "Mg2 Co6 P8 O28",
"formula_reduced": "MgCo3(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -332.56037961000004,
"energy_per_atom": -7.558190445681819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.49637961,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.999711,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:41.404000Z",
"spacegroup": 14
},
{
"id": "mp-1351567",
"created_at": "2022-09-04T14:48:29.151320Z",
"structure_string": "Cu1 H44 C12 N8 Cl2 O10\n1.0\n-9.595281 0.000000 0.000000\n-0.513032 -9.605972 0.000000\n4.797736 2.326641 8.074682\nCu H C N Cl O\n1 44 12 8 2 10\ndirect\n0.000000 0.500000 0.000000 Cu\n0.965734 0.381724 0.245775 H\n0.034266 0.618276 0.754225 H\n0.137383 0.298841 0.088076 H\n0.862617 0.701159 0.911924 H\n0.682336 0.623256 0.257968 H\n0.317664 0.376744 0.742032 H\n0.803546 0.689028 0.312526 H\n0.196454 0.310972 0.687474 H\n0.769655 0.313686 0.056665 H\n0.230345 0.686314 0.943335 H\n0.806580 0.364905 0.897554 H\n0.193420 0.635095 0.102446 H\n0.321058 0.202999 0.409548 H\n0.678942 0.797001 0.590452 H\n0.225223 0.091591 0.499908 H\n0.774777 0.908409 0.500092 H\n0.366966 0.169334 0.094912 H\n0.633034 0.830666 0.905088 H\n0.328021 0.052407 0.986533 H\n0.671979 0.947593 0.013467 H\n0.494763 0.342196 0.894454 H\n0.505237 0.657804 0.105546 H\n0.547704 0.502964 0.828866 H\n0.452296 0.497036 0.171134 H\n0.627825 0.350417 0.413818 H\n0.372175 0.649583 0.586182 H\n0.623950 0.508055 0.556074 H\n0.376050 0.491945 0.443926 H\n0.986837 0.141235 0.362823 H\n0.013163 0.858765 0.637177 H\n0.836586 0.139055 0.303831 H\n0.163414 0.860945 0.696169 H\n0.701101 0.132869 0.786227 H\n0.298899 0.867131 0.213773 H\n0.909140 0.136555 0.639391 H\n0.090860 0.863445 0.360609 H\n0.824304 0.507455 0.634603 H\n0.175696 0.492545 0.365397 H\n0.979349 0.350451 0.552399 H\n0.020651 0.649549 0.447601 H\n0.500827 0.131358 0.704198 H\n0.499173 0.868642 0.295802 H\n0.560537 0.136587 0.498364 H\n0.439463 0.863413 0.501636 H\n0.574322 0.384195 0.790525 C\n0.425678 0.615805 0.209475 C\n0.650553 0.389056 0.515065 C\n0.349447 0.610944 0.484935 C\n0.858361 0.178167 0.405393 C\n0.141639 0.821833 0.594607 C\n0.780925 0.173993 0.681148 C\n0.219075 0.826007 0.318852 C\n0.851544 0.388751 0.593881 C\n0.148456 0.611249 0.406119 C\n0.581346 0.173690 0.600895 C\n0.418654 0.826310 0.399105 C\n0.746045 0.334124 0.736650 N\n0.253955 0.665876 0.263350 N\n0.540890 0.333787 0.656174 N\n0.459110 0.666213 0.343826 N\n0.824326 0.338411 0.454896 N\n0.175674 0.661589 0.545104 N\n0.753204 0.118391 0.543555 N\n0.246796 0.881609 0.456445 N\n0.548871 0.191981 0.178400 Cl\n0.451129 0.808019 0.821600 Cl\n0.054070 0.388061 0.136265 O\n0.945930 0.611939 0.863735 O\n0.799547 0.613754 0.226079 O\n0.200453 0.386246 0.773921 O\n0.850774 0.351849 0.969198 O\n0.149226 0.648151 0.030802 O\n0.220504 0.197266 0.510610 O\n0.779496 0.802734 0.489390 O\n0.293418 0.154837 0.051254 O\n0.706582 0.845163 0.948746 O\n",
"nsites": 77,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O",
"density": 1.3274711640877244,
"density_atomic": 0.10345852521110674,
"volume": 744.2595942952191,
"volume_molar": 5.820826024449743,
"formula_full": "Cu1 H44 C12 N8 Cl2 O10",
"formula_reduced": "CuH44C12N8(ClO5)2",
"formula_anonymous": "AB2C8D10E12F44",
"energy": -268.91636795,
"energy_per_atom": -3.492420362987013,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.04636795,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9796157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:50.768000Z",
"spacegroup": 2
},
{
"id": "mp-1184128",
"created_at": "2022-09-04T14:48:29.154982Z",
"structure_string": "Cu1 Pb3\n1.0\n4.760354 0.000000 0.000000\n0.000000 4.760354 0.000000\n0.000000 0.000000 4.760354\nCu Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cu",
"Pb"
],
"chemical_system": "Cu-Pb",
"density": 10.546648556961115,
"density_atomic": 0.03708021483200346,
"volume": 107.87424016075687,
"volume_molar": 16.24084646565307,
"formula_full": "Cu1 Pb3",
"formula_reduced": "CuPb3",
"formula_anonymous": "AB3",
"energy": -14.2184015,
"energy_per_atom": -3.554600375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.2184015,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:47.626000Z",
"spacegroup": 221
},
{
"id": "mp-1518429",
"created_at": "2022-09-04T14:48:29.158544Z",
"structure_string": "Ba2 Sm1 Se1 O6\n1.0\n0.000000 -4.256322 -4.256322\n4.256322 0.000000 -4.256322\n4.256322 -4.256322 0.000000\nBa Sm Se O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Se\n0.768588 0.231412 0.231412 O\n0.231412 0.768588 0.768588 O\n0.768588 0.231412 0.768588 O\n0.231412 0.768588 0.231412 O\n0.768588 0.768588 0.231412 O\n0.231412 0.231412 0.768588 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Sm",
"Se",
"O"
],
"chemical_system": "Ba-O-Se-Sm",
"density": 6.460193090107215,
"density_atomic": 0.06484351917836192,
"volume": 154.21741643129337,
"volume_molar": 9.287189893927854,
"formula_full": "Ba2 Sm1 Se1 O6",
"formula_reduced": "Ba2SmSeO6",
"formula_anonymous": "ABC2D6",
"energy": -68.04462404,
"energy_per_atom": -6.804462404000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.92262404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0767081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.373000Z",
"spacegroup": 225
},
{
"id": "mp-30612",
"created_at": "2022-09-04T14:48:29.160076Z",
"structure_string": "Er14 Rh6\n1.0\n4.864725 -8.425951 0.000000\n4.864725 8.425951 0.000000\n0.000000 0.000000 6.113116\nEr Rh\n14 6\ndirect\n0.752334 0.876167 0.994642 Er\n0.876167 0.123833 0.494642 Er\n0.541533 0.458467 0.796729 Er\n0.083066 0.541533 0.296729 Er\n0.458467 0.916934 0.296729 Er\n0.541533 0.083066 0.796729 Er\n0.916934 0.458467 0.796729 Er\n0.458467 0.541533 0.296729 Er\n0.123833 0.247666 0.994642 Er\n0.876167 0.752334 0.494642 Er\n0.247666 0.123833 0.494642 Er\n0.123833 0.876167 0.994642 Er\n0.666667 0.333333 0.285077 Er\n0.333333 0.666667 0.785077 Er\n0.189578 0.810422 0.560937 Rh\n0.379157 0.189578 0.060937 Rh\n0.810422 0.620843 0.060937 Rh\n0.189578 0.379157 0.560937 Rh\n0.620843 0.810422 0.560937 Rh\n0.810422 0.189578 0.060937 Rh\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Er",
"Rh"
],
"chemical_system": "Er-Rh",
"density": 9.804667389362763,
"density_atomic": 0.039908016125483815,
"volume": 501.15244859863435,
"volume_molar": 15.090052938398204,
"formula_full": "Er14 Rh6",
"formula_reduced": "Er7Rh3",
"formula_anonymous": "A3B7",
"energy": -121.08793356,
"energy_per_atom": -6.054396678,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.08793356,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:18.377000Z",
"spacegroup": 186
},
{
"id": "mp-676515",
"created_at": "2022-09-04T14:48:29.161932Z",
"structure_string": "Y1 Zr5 O12\n1.0\n2.584977 5.871429 0.000000\n-2.584977 5.871429 0.000000\n0.000000 2.411951 6.995529\nY Zr O\n1 5 12\ndirect\n0.000162 0.999838 0.500000 Y\n0.994295 0.005705 0.000000 Zr\n0.670225 0.664383 0.666270 Zr\n0.333481 0.333458 0.834334 Zr\n0.335617 0.329775 0.333730 Zr\n0.666542 0.666519 0.165666 Zr\n0.430419 0.928331 0.928378 O\n0.909391 0.404494 0.906152 O\n0.098301 0.573981 0.597991 O\n0.262247 0.761094 0.766727 O\n0.566945 0.073333 0.576494 O\n0.727355 0.253743 0.751000 O\n0.746257 0.272645 0.249000 O\n0.926667 0.433055 0.423506 O\n0.426019 0.901699 0.402009 O\n0.238906 0.737753 0.233273 O\n0.595506 0.090609 0.093848 O\n0.071669 0.569581 0.071622 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Y",
"Zr",
"O"
],
"chemical_system": "O-Y-Zr",
"density": 5.763370262367735,
"density_atomic": 0.08476595344113427,
"volume": 212.3494076250803,
"volume_molar": 7.10443346122695,
"formula_full": "Y1 Zr5 O12",
"formula_reduced": "YZr5O12",
"formula_anonymous": "AB5C12",
"energy": -174.4223559,
"energy_per_atom": -9.690130883333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.1783559,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0629434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:42.371000Z",
"spacegroup": 5
}
]
}