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=-formation_energy_per_atom&page=8",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=6",
"results": [
{
"id": "mp-1100676",
"created_at": "2022-09-04T14:44:10.522173Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.449651 10.534617 0.000000\n-1.449651 10.534617 0.000000\n0.000000 4.019897 9.419530\nLi Mn Co O\n9 2 5 16\ndirect\n0.622918 0.622918 0.814736 Li\n0.882713 0.882713 0.429247 Li\n0.115300 0.115300 0.080466 Li\n0.122890 0.122890 0.568154 Li\n0.381562 0.381562 0.188594 Li\n0.619856 0.619856 0.317781 Li\n0.876523 0.876523 0.932782 Li\n0.379664 0.379664 0.675007 Li\n0.497904 0.497904 0.251384 Li\n0.998184 0.998184 0.008256 Mn\n0.250473 0.250473 0.123842 Mn\n0.249035 0.249035 0.627880 Co\n0.747826 0.747826 0.871024 Co\n0.004448 0.004448 0.477882 Co\n0.499145 0.499145 0.745347 Co\n0.752083 0.752083 0.375841 Co\n0.555517 0.555517 0.026443 O\n0.807765 0.807765 0.658530 O\n0.062353 0.062353 0.291546 O\n0.053542 0.053542 0.792617 O\n0.306328 0.306328 0.405747 O\n0.557772 0.557772 0.535983 O\n0.806514 0.806514 0.146604 O\n0.303437 0.303437 0.920475 O\n0.692209 0.692209 0.592554 O\n0.941781 0.941781 0.199908 O\n0.189676 0.189676 0.844899 O\n0.201181 0.201181 0.332395 O\n0.443953 0.443953 0.969589 O\n0.693331 0.693331 0.102634 O\n0.941471 0.941471 0.721345 O\n0.442646 0.442646 0.470508 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.172985110507432,
"density_atomic": 0.11122656846531023,
"volume": 287.7010451867018,
"volume_molar": 5.4143005966044955,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.2545807,
"energy_per_atom": -6.507955646875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.7365807,
"band_gap": 0.0104000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0005074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.094000Z",
"spacegroup": 8
},
{
"id": "mp-1224870",
"created_at": "2022-09-04T14:44:10.531986Z",
"structure_string": "Ga5 Ag13\n1.0\n2.974301 0.000000 0.000000\n0.041282 7.898725 0.000000\n0.015570 0.011863 13.481961\nGa Ag\n5 13\ndirect\n0.749857 0.000108 0.333494 Ga\n0.250370 0.999879 0.667343 Ga\n0.248929 0.500685 0.166504 Ga\n0.999155 0.000289 0.999265 Ga\n0.998998 0.499985 0.500080 Ga\n0.253161 0.669407 0.987909 Ag\n0.251549 0.165018 0.484042 Ag\n0.252673 0.647336 0.671393 Ag\n0.252225 0.143872 0.175544 Ag\n0.252909 0.185254 0.840645 Ag\n0.253209 0.689979 0.340295 Ag\n0.747882 0.834900 0.514715 Ag\n0.747292 0.332047 0.018183 Ag\n0.747810 0.859579 0.824603 Ag\n0.748638 0.356097 0.324975 Ag\n0.747417 0.306304 0.657280 Ag\n0.748305 0.809179 0.160358 Ag\n0.749621 0.500080 0.833373 Ag\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Ga",
"Ag"
],
"chemical_system": "Ag-Ga",
"density": 9.179433070360966,
"density_atomic": 0.056829983203207576,
"volume": 316.7342129178045,
"volume_molar": 10.59676674277127,
"formula_full": "Ga5 Ag13",
"formula_reduced": "Ga5Ag13",
"formula_anonymous": "A5B13",
"energy": -52.44795099000001,
"energy_per_atom": -2.9137750550000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.44795099000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.864000Z",
"spacegroup": 1
},
{
"id": "mp-775012",
"created_at": "2022-09-04T14:44:10.495843Z",
"structure_string": "Li6 Co4 P6 O24\n1.0\n7.790146 -4.159137 0.000000\n7.790146 4.159137 0.000000\n5.569594 0.000000 6.853059\nLi Co P O\n6 4 6 24\ndirect\n0.668363 0.264129 0.920741 Li\n0.264129 0.920741 0.668363 Li\n0.920741 0.668363 0.264129 Li\n0.079259 0.331637 0.735871 Li\n0.735871 0.079259 0.331637 Li\n0.331637 0.735871 0.079259 Li\n0.852346 0.852346 0.852346 Co\n0.652780 0.652780 0.652780 Co\n0.347220 0.347220 0.347220 Co\n0.147654 0.147654 0.147654 Co\n0.257839 0.538329 0.957552 P\n0.957552 0.257839 0.538329 P\n0.538329 0.957552 0.257839 P\n0.461671 0.042448 0.742161 P\n0.042448 0.742161 0.461671 P\n0.742161 0.461671 0.042448 P\n0.784769 0.467849 0.839113 O\n0.467849 0.839113 0.784769 O\n0.839113 0.784769 0.467849 O\n0.474861 0.505897 0.825611 O\n0.123945 0.746490 0.873036 O\n0.204940 0.384335 0.986743 O\n0.873036 0.123945 0.746490 O\n0.825611 0.474861 0.505897 O\n0.505897 0.825611 0.474861 O\n0.615665 0.013257 0.795060 O\n0.253510 0.126964 0.876055 O\n0.013257 0.795060 0.615665 O\n0.986743 0.204940 0.384335 O\n0.746490 0.873036 0.123945 O\n0.384335 0.986743 0.204940 O\n0.494103 0.174389 0.525139 O\n0.174389 0.525139 0.494103 O\n0.126964 0.876055 0.253510 O\n0.795060 0.615665 0.013257 O\n0.876055 0.253510 0.126964 O\n0.525139 0.494103 0.174389 O\n0.160887 0.215231 0.532151 O\n0.532151 0.160887 0.215231 O\n0.215231 0.532151 0.160887 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.167928117996286,
"density_atomic": 0.09007343013742584,
"volume": 444.0821220971782,
"volume_molar": 6.685812620671785,
"formula_full": "Li6 Co4 P6 O24",
"formula_reduced": "Li3Co2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -283.05046173,
"energy_per_atom": -7.07626154325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.01046173,
"band_gap": 0.0262999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.884000Z",
"spacegroup": 148
},
{
"id": "mp-1032036",
"created_at": "2022-09-04T14:44:10.502511Z",
"structure_string": "Mg6 Zn1 Sn1 O8\n1.0\n8.869490 -0.000000 0.000000\n0.000000 4.439153 0.000000\n0.000000 0.000000 4.439153\nMg Zn Sn O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.262996 0.000000 0.500000 Mg\n0.737004 -0.000000 0.500000 Mg\n0.262996 0.500000 0.000000 Mg\n0.737004 0.500000 -0.000000 Mg\n0.000000 0.000000 -0.000000 Zn\n0.000000 0.500000 0.500000 Sn\n0.260133 0.000000 -0.000000 O\n0.739867 -0.000000 0.000000 O\n0.271787 0.500000 0.500000 O\n0.728213 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn-Zn",
"density": 4.350736533226578,
"density_atomic": 0.09154214970931146,
"volume": 174.78287379974557,
"volume_molar": 6.57854417787115,
"formula_full": "Mg6 Zn1 Sn1 O8",
"formula_reduced": "Mg6ZnSnO8",
"formula_anonymous": "ABC6D8",
"energy": -94.42175629,
"energy_per_atom": -5.901359768125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.92575629,
"band_gap": 3.8716,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.525000Z",
"spacegroup": 123
},
{
"id": "mp-1197055",
"created_at": "2022-09-04T14:44:10.507878Z",
"structure_string": "Cd2 H24 C8 I4 N8 O8\n1.0\n-6.706362 0.000000 -4.329453\n6.706362 0.000000 -4.329453\n0.000000 -14.048134 4.329453\nCd H C I N O\n2 24 8 4 8 8\ndirect\n0.806708 0.306708 0.500000 Cd\n0.556708 0.556708 0.000000 Cd\n0.482490 0.996011 0.735211 H\n0.260800 0.747278 0.264789 H\n0.246011 0.232490 0.235211 H\n0.997278 0.010800 0.764789 H\n0.702268 0.062790 0.810871 H\n0.251919 0.891397 0.189129 H\n0.312790 0.452268 0.310871 H\n0.141397 0.001919 0.689129 H\n0.386265 0.628045 0.515249 H\n0.112796 0.871016 0.484751 H\n0.878045 0.136265 0.015249 H\n0.121016 0.862796 0.984751 H\n0.532514 0.800348 0.464645 H\n0.335703 0.067869 0.535355 H\n0.050348 0.282514 0.964645 H\n0.317869 0.085703 0.035355 H\n0.868172 0.211321 0.708081 H\n0.503239 0.160091 0.291919 H\n0.461321 0.618172 0.208081 H\n0.410091 0.253239 0.791919 H\n0.735182 0.665151 0.453172 H\n0.211979 0.282010 0.546828 H\n0.915151 0.485182 0.953172 H\n0.532010 0.961979 0.046828 H\n0.711539 0.146526 0.686091 C\n0.460435 0.025448 0.313909 C\n0.396526 0.461539 0.186091 C\n0.275448 0.210435 0.813909 C\n0.612561 0.592346 0.482123 C\n0.110223 0.130439 0.517877 C\n0.842346 0.362561 0.982123 C\n0.380439 0.860223 0.017877 C\n0.114608 0.583092 0.653731 I\n0.929361 0.460877 0.346269 I\n0.833092 0.864608 0.153731 I\n0.710877 0.679361 0.846269 I\n0.626156 0.071724 0.751030 N\n0.320694 0.875127 0.248970 N\n0.321724 0.376156 0.251030 N\n0.125127 0.070694 0.748970 N\n0.498077 0.676149 0.484832 N\n0.191317 0.013245 0.515168 N\n0.926149 0.248077 0.984832 N\n0.263245 0.941317 0.015168 N\n0.626181 0.146754 0.607189 O\n0.539565 0.018992 0.392811 O\n0.396754 0.376181 0.107189 O\n0.268992 0.289565 0.892811 O\n0.584110 0.442258 0.507170 O\n0.935088 0.076939 0.492830 O\n0.692258 0.334110 0.007170 O\n0.326939 0.685088 0.992830 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Cd",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "C-Cd-H-I-N-O",
"density": 2.224370629186535,
"density_atomic": 0.0661949870151399,
"volume": 815.7717439788801,
"volume_molar": 9.097578278280551,
"formula_full": "Cd2 H24 C8 I4 N8 O8",
"formula_reduced": "CdH12C4I2(NO)4",
"formula_anonymous": "AB2C4D4E4F12",
"energy": -307.42318478,
"energy_per_atom": -5.69302194037037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.52318478,
"band_gap": 3.3439,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1777172,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.746000Z",
"spacegroup": 43
},
{
"id": "mp-1215429",
"created_at": "2022-09-04T14:44:10.546944Z",
"structure_string": "Zn1 Sn1 P2\n1.0\n4.027719 0.000000 0.000000\n0.000000 4.027719 0.000000\n0.000000 0.000000 5.708419\nZn Sn P\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.227092 P\n0.500000 0.000000 0.772908 P\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Sn",
"P"
],
"chemical_system": "P-Sn-Zn",
"density": 4.412324669581293,
"density_atomic": 0.04319423839745325,
"volume": 92.6049433536451,
"volume_molar": 13.94200009868693,
"formula_full": "Zn1 Sn1 P2",
"formula_reduced": "ZnSnP2",
"formula_anonymous": "ABC2",
"energy": -16.84494779,
"energy_per_atom": -4.2112369475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.84494779,
"band_gap": 0.4821999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.4e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.136000Z",
"spacegroup": 115
},
{
"id": "mp-1208066",
"created_at": "2022-09-04T14:44:10.547214Z",
"structure_string": "Tm4 Cu20 Sn4\n1.0\n4.991522 0.000000 0.000000\n0.000000 8.205969 0.000000\n0.000000 0.000000 10.584744\nTm Cu Sn\n4 20 4\ndirect\n0.250000 0.751975 0.063457 Tm\n0.750000 0.248025 0.936543 Tm\n0.750000 0.748025 0.563457 Tm\n0.250000 0.251975 0.436543 Tm\n0.250000 0.813630 0.745207 Cu\n0.750000 0.186370 0.254793 Cu\n0.750000 0.686370 0.245207 Cu\n0.250000 0.313630 0.754793 Cu\n0.501635 0.565226 0.813123 Cu\n0.498365 0.434774 0.186877 Cu\n0.498365 0.934774 0.313123 Cu\n0.001635 0.434774 0.186877 Cu\n0.501635 0.065226 0.686877 Cu\n0.998365 0.565226 0.813123 Cu\n0.998365 0.065226 0.686877 Cu\n0.001635 0.934774 0.313123 Cu\n0.250000 0.912308 0.517637 Cu\n0.750000 0.087692 0.482363 Cu\n0.750000 0.587692 0.017637 Cu\n0.250000 0.412308 0.982363 Cu\n0.250000 0.558366 0.601915 Cu\n0.750000 0.441634 0.398085 Cu\n0.750000 0.941634 0.101915 Cu\n0.250000 0.058366 0.898085 Cu\n0.250000 0.640082 0.361324 Sn\n0.750000 0.359918 0.638675 Sn\n0.750000 0.859918 0.861325 Sn\n0.250000 0.140082 0.138676 Sn\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tm",
"Cu",
"Sn"
],
"chemical_system": "Cu-Sn-Tm",
"density": 9.274484586314527,
"density_atomic": 0.06458249381349836,
"volume": 433.55402287280106,
"volume_molar": 9.32472626001524,
"formula_full": "Tm4 Cu20 Sn4",
"formula_reduced": "TmCu5Sn",
"formula_anonymous": "ABC5",
"energy": -122.90724953,
"energy_per_atom": -4.389544626071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.90724953,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.974000Z",
"spacegroup": 62
},
{
"id": "mp-1245694",
"created_at": "2022-09-04T14:44:10.548942Z",
"structure_string": "Cr4 Ni6 N8\n1.0\n5.626550 -0.188395 -0.020332\n-4.456779 5.695226 0.000000\n-0.101479 -0.079412 5.488453\nCr Ni N\n4 6 8\ndirect\n0.628376 0.189163 0.638359 Cr\n0.371624 0.560787 0.861641 Cr\n0.371624 0.810837 0.361641 Cr\n0.628376 0.439213 0.138359 Cr\n0.229801 0.007469 0.006423 Ni\n0.770199 0.777667 0.493577 Ni\n0.770199 0.992531 0.993577 Ni\n0.229801 0.222333 0.506423 Ni\n0.000000 0.651164 0.750000 Ni\n0.000000 0.348836 0.250000 Ni\n0.213207 0.935675 0.522685 N\n0.786793 0.722468 0.977315 N\n0.786793 0.064325 0.477315 N\n0.213207 0.277532 0.022685 N\n0.683901 0.241246 0.973267 N\n0.316099 0.557345 0.526733 N\n0.316099 0.758754 0.026733 N\n0.683901 0.442655 0.473267 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cr",
"Ni",
"N"
],
"chemical_system": "Cr-N-Ni",
"density": 6.518125589318397,
"density_atomic": 0.10511111845377355,
"volume": 171.2473453311807,
"volume_molar": 5.729308990892773,
"formula_full": "Cr4 Ni6 N8",
"formula_reduced": "Cr2Ni3N4",
"formula_anonymous": "A2B3C4",
"energy": -142.36914841,
"energy_per_atom": -7.9093971338888895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.48114841,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1538672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.747000Z",
"spacegroup": 15
},
{
"id": "mp-1522792",
"created_at": "2022-09-04T14:44:10.592221Z",
"structure_string": "Ba1 Na1 Sr1 Mn1 O6\n1.0\n-0.000000 -4.126141 -4.126141\n4.126141 -0.000000 -4.126141\n4.126141 -4.126141 0.000000\nBa Na Sr Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 -0.000000 Mn\n0.771053 0.228947 0.228947 O\n0.228947 0.771053 0.771053 O\n0.771053 0.228947 0.771053 O\n0.228947 0.771053 0.228947 O\n0.771053 0.771053 0.228947 O\n0.228947 0.228947 0.771053 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Sr",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-Na-O-Sr",
"density": 4.714325910154883,
"density_atomic": 0.07117669366170265,
"volume": 140.49542744327562,
"volume_molar": 8.460832401997726,
"formula_full": "Ba1 Na1 Sr1 Mn1 O6",
"formula_reduced": "BaNaSrMnO6",
"formula_anonymous": "ABCDE6",
"energy": -64.17329632,
"energy_per_atom": -6.417329632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.38329632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.225000Z",
"spacegroup": 216
},
{
"id": "mp-1100768",
"created_at": "2022-09-04T14:44:56.260436Z",
"structure_string": "Tb1 Cd1 Hg2\n1.0\n0.000000 3.615837 3.615837\n3.615837 0.000000 3.615837\n3.615837 3.615837 0.000000\nTb Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tb",
"Cd",
"Hg"
],
"chemical_system": "Cd-Hg-Tb",
"density": 11.811237859227848,
"density_atomic": 0.04230614584325974,
"volume": 94.54891057246435,
"volume_molar": 14.234671204300811,
"formula_full": "Tb1 Cd1 Hg2",
"formula_reduced": "TbCdHg2",
"formula_anonymous": "ABC2",
"energy": -7.67266851,
"energy_per_atom": -1.9181671275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.67266851,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.942000Z",
"spacegroup": 225
},
{
"id": "mp-1173357",
"created_at": "2022-09-04T14:44:10.536450Z",
"structure_string": "Sm8 Al8 F40\n1.0\n9.091708 0.000000 0.000000\n2.322476 9.487268 0.000000\n0.823842 3.165284 9.316609\nSm Al F\n8 8 40\ndirect\n0.180836 0.975101 0.684416 Sm\n0.248225 0.387972 0.338838 Sm\n0.840806 0.035956 0.900521 Sm\n0.299727 0.449284 0.882377 Sm\n0.762124 0.621637 0.160526 Sm\n0.225614 0.865980 0.072957 Sm\n0.858573 0.511744 0.762426 Sm\n0.864320 0.947221 0.348014 Sm\n0.677548 0.316119 0.085902 Al\n0.491017 0.030839 0.475490 Al\n0.518552 0.082683 0.149955 Al\n0.898065 0.283426 0.489185 Al\n0.010768 0.725935 0.918939 Al\n0.535222 0.518006 0.512496 Al\n0.158456 0.704529 0.505665 Al\n0.527501 0.836542 0.846889 Al\n0.366686 0.986343 0.167553 F\n0.224961 0.378851 0.117476 F\n0.589401 0.939176 0.339091 F\n0.321575 0.974869 0.469921 F\n0.109557 0.215964 0.490633 F\n0.369285 0.990691 0.854038 F\n0.641290 0.425837 0.205123 F\n0.103269 0.389539 0.815019 F\n0.432901 0.181019 0.287772 F\n0.911572 0.114066 0.651743 F\n0.393118 0.177021 0.540223 F\n0.889242 0.174537 0.373672 F\n0.934330 0.435794 0.324001 F\n0.161437 0.532137 0.481319 F\n0.254934 0.622537 0.179417 F\n0.123355 0.812656 0.317918 F\n0.531756 0.445267 0.965994 F\n0.698977 0.352532 0.511175 F\n0.445912 0.426551 0.677627 F\n0.443511 0.444617 0.407119 F\n0.362406 0.682341 0.475506 F\n0.524062 0.765621 0.044216 F\n0.929655 0.389173 0.598414 F\n0.611966 0.630514 0.351869 F\n0.203033 0.656458 0.689316 F\n0.777602 0.288789 0.856038 F\n0.646053 0.578214 0.616443 F\n0.968965 0.006796 0.115926 F\n0.671648 0.677276 0.848230 F\n0.854039 0.754177 0.272063 F\n0.358243 0.751717 0.856702 F\n0.074287 0.899230 0.519814 F\n0.662868 0.961669 0.081238 F\n0.946185 0.705422 0.549504 F\n0.681238 0.036648 0.497223 F\n0.505491 0.887118 0.653325 F\n0.093682 0.074515 0.867210 F\n0.831927 0.414424 0.021772 F\n0.658341 0.954242 0.820722 F\n0.433189 0.205881 0.983938 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sm",
"Al",
"F"
],
"chemical_system": "Al-F-Sm",
"density": 4.501898735971657,
"density_atomic": 0.06968567478632498,
"volume": 803.6084915832568,
"volume_molar": 8.641863307581513,
"formula_full": "Sm8 Al8 F40",
"formula_reduced": "SmAlF5",
"formula_anonymous": "ABC5",
"energy": -357.50728084,
"energy_per_atom": -6.384058586428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.02728084,
"band_gap": 0.5586000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.998598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.435000Z",
"spacegroup": 1
},
{
"id": "mp-1229131",
"created_at": "2022-09-04T14:44:10.297457Z",
"structure_string": "Ba10 Pr4 Y1 Cu20 O40\n1.0\n3.936211 0.000000 0.000000\n0.000000 3.932905 0.000000\n0.000000 1.966453 68.671378\nBa Pr Y Cu O\n10 4 1 20 40\ndirect\n0.500000 0.472686 0.054628 Ba\n0.500000 0.872604 0.254791 Ba\n0.500000 0.272611 0.454778 Ba\n0.500000 0.672616 0.654768 Ba\n0.500000 0.072612 0.854775 Ba\n0.500000 0.927388 0.145225 Ba\n0.500000 0.327384 0.345232 Ba\n0.500000 0.727389 0.545222 Ba\n0.500000 0.127396 0.745209 Ba\n0.500000 0.527314 0.945372 Ba\n0.500000 0.900008 0.199983 Pr\n0.500000 0.300006 0.399989 Pr\n0.500000 0.699994 0.600011 Pr\n0.500000 0.099992 0.800017 Pr\n0.500000 0.500000 0.000000 Y\n0.000000 0.957357 0.085286 Cu\n-0.000000 0.357352 0.285297 Cu\n-0.000000 0.757338 0.485324 Cu\n0.000000 0.157343 0.685314 Cu\n0.000000 0.557343 0.885313 Cu\n-0.000000 0.442657 0.114687 Cu\n0.000000 0.842657 0.314686 Cu\n0.000000 0.242662 0.514676 Cu\n-0.000000 0.642648 0.714703 Cu\n-0.000000 0.042643 0.914714 Cu\n-0.000000 0.987480 0.025040 Cu\n-0.000000 0.387220 0.225560 Cu\n-0.000000 0.787217 0.425566 Cu\n0.000000 0.187220 0.625560 Cu\n-0.000000 0.587221 0.825559 Cu\n0.000000 0.412779 0.174441 Cu\n-0.000000 0.812780 0.374440 Cu\n0.000000 0.212783 0.574434 Cu\n0.000000 0.612780 0.774440 Cu\n-0.000000 0.012520 0.974960 Cu\n0.500000 0.989315 0.021371 O\n0.500000 0.388686 0.222628 O\n0.500000 0.788691 0.422619 O\n0.500000 0.188691 0.622617 O\n0.500000 0.588690 0.822620 O\n0.500000 0.411310 0.177380 O\n0.500000 0.811309 0.377383 O\n0.500000 0.211309 0.577381 O\n0.500000 0.611314 0.777372 O\n0.500000 0.010685 0.978629 O\n0.000000 0.970837 0.058327 O\n-0.000000 0.370771 0.258457 O\n0.000000 0.770775 0.458450 O\n-0.000000 0.170774 0.658453 O\n0.000000 0.570774 0.858453 O\n-0.000000 0.429226 0.141547 O\n-0.000000 0.829226 0.341547 O\n0.000000 0.229225 0.541550 O\n-0.000000 0.629229 0.741543 O\n-0.000000 0.029163 0.941673 O\n0.000000 0.456437 0.087126 O\n-0.000000 0.856426 0.287148 O\n-0.000000 0.256422 0.487155 O\n-0.000000 0.656410 0.687179 O\n0.000000 0.056427 0.887145 O\n-0.000000 0.943573 0.112855 O\n-0.000000 0.343590 0.312821 O\n0.000000 0.743578 0.512845 O\n-0.000000 0.143574 0.712852 O\n0.000000 0.543563 0.912874 O\n-0.000000 0.489425 0.021150 O\n-0.000000 0.888774 0.222453 O\n-0.000000 0.288776 0.422449 O\n-0.000000 0.688777 0.622446 O\n-0.000000 0.088773 0.822454 O\n-0.000000 0.911227 0.177546 O\n-0.000000 0.311223 0.377554 O\n-0.000000 0.711224 0.577551 O\n-0.000000 0.111226 0.777547 O\n0.000000 0.510575 0.978850 O\n",
"nsites": 75,
"nelements": 5,
"elements": [
"Ba",
"Pr",
"Y",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Pr-Y",
"density": 6.149136007357223,
"density_atomic": 0.07054945682042853,
"volume": 1063.0840176544457,
"volume_molar": 8.536055458695195,
"formula_full": "Ba10 Pr4 Y1 Cu20 O40",
"formula_reduced": "Ba10Pr4Y(CuO2)20",
"formula_anonymous": "AB4C10D20E40",
"energy": -477.11860869,
"energy_per_atom": -6.3615814492,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.63860869,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.647000Z",
"spacegroup": 65
}
]
}