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=energy_above_hull&page=6",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=4",
"results": [
{
"id": "mp-772979",
"created_at": "2022-09-04T14:45:19.630414Z",
"structure_string": "Li6 Zn6 Ge12 O32\n1.0\n8.400351 0.000000 0.000000\n0.000000 8.399865 0.000000\n0.000000 0.008866 8.401304\nLi Zn Ge O\n6 6 12 32\ndirect\n0.374562 0.125833 0.627238 Li\n0.874562 0.874167 0.372762 Li\n0.624055 0.376384 0.123308 Li\n0.749415 0.750272 0.999170 Li\n0.249415 0.249728 0.000830 Li\n0.124055 0.623616 0.876692 Li\n0.000470 0.000393 0.751339 Zn\n0.500744 0.499875 0.751164 Zn\n0.249484 0.749938 0.500794 Zn\n0.749484 0.250062 0.499206 Zn\n0.500470 0.999607 0.248661 Zn\n0.000744 0.500125 0.248836 Zn\n0.624948 0.879416 0.623938 Ge\n0.129964 0.373754 0.633671 Ge\n0.878830 0.628751 0.629323 Ge\n0.629964 0.626246 0.366329 Ge\n0.378830 0.371249 0.370677 Ge\n0.124948 0.120584 0.376062 Ge\n0.117683 0.872562 0.123855 Ge\n0.378037 0.618332 0.119891 Ge\n0.873637 0.120750 0.127665 Ge\n0.373637 0.879250 0.872335 Ge\n0.878037 0.381668 0.880109 Ge\n0.617683 0.127438 0.876145 Ge\n0.104413 0.606300 0.622516 O\n0.638700 0.639193 0.610873 O\n0.122545 0.142480 0.602949 O\n0.627588 0.105233 0.642858 O\n0.392335 0.872594 0.645895 O\n0.857175 0.854650 0.627524 O\n0.354844 0.377425 0.606046 O\n0.888115 0.387640 0.636753 O\n0.127588 0.894767 0.357142 O\n0.388115 0.612360 0.363247 O\n0.622545 0.857520 0.397051 O\n0.854844 0.622575 0.393954 O\n0.138700 0.360807 0.389127 O\n0.357175 0.145350 0.372476 O\n0.604413 0.393700 0.377484 O\n0.892335 0.127406 0.354105 O\n0.360672 0.861194 0.111225 O\n0.896092 0.893876 0.121331 O\n0.144173 0.647134 0.127493 O\n0.604614 0.629029 0.145656 O\n0.371254 0.397072 0.144718 O\n0.877506 0.355529 0.104615 O\n0.110928 0.110400 0.140307 O\n0.647215 0.122463 0.106999 O\n0.147215 0.877537 0.893001 O\n0.610928 0.889600 0.859693 O\n0.377506 0.644471 0.895385 O\n0.871254 0.602928 0.855282 O\n0.104614 0.370971 0.854344 O\n0.644173 0.352866 0.872507 O\n0.396092 0.106124 0.878669 O\n0.860672 0.138806 0.888775 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Zn",
"Ge",
"O"
],
"chemical_system": "Ge-Li-O-Zn",
"density": 5.09177719890424,
"density_atomic": 0.09446514333313613,
"volume": 592.8112531678818,
"volume_molar": 6.374987161944607,
"formula_full": "Li6 Zn6 Ge12 O32",
"formula_reduced": "Li3Zn3(Ge3O8)2",
"formula_anonymous": "A3B3C6D16",
"energy": -349.32019263,
"energy_per_atom": -6.237860582678572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.33619263,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.714000Z",
"spacegroup": 4
},
{
"id": "mp-1044203",
"created_at": "2022-09-04T14:45:19.632809Z",
"structure_string": "Ba1 Mg1 V4 O8\n1.0\n2.736455 -4.739679 0.000000\n2.736455 4.739679 0.000000\n0.000000 0.000000 7.420556\nBa Mg V O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.743838 V\n0.666667 0.333333 0.743838 V\n0.333333 0.666667 0.256162 V\n0.666667 0.333333 0.256162 V\n0.315475 0.315475 0.676297 O\n0.684525 0.000000 0.676297 O\n0.000000 0.684525 0.676297 O\n0.684525 0.684525 0.323703 O\n0.000000 0.315475 0.323703 O\n0.315475 0.000000 0.323703 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"V",
"O"
],
"chemical_system": "Ba-Mg-O-V",
"density": 4.256362167227679,
"density_atomic": 0.07273180284531375,
"volume": 192.4880100906511,
"volume_molar": 8.279927795558581,
"formula_full": "Ba1 Mg1 V4 O8",
"formula_reduced": "BaMgV4O8",
"formula_anonymous": "ABC4D8",
"energy": -114.85168240999998,
"energy_per_atom": -8.203691600714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.55568241,
"band_gap": 0.9439000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0003523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.896000Z",
"spacegroup": 162
},
{
"id": "mp-1236294",
"created_at": "2022-09-04T14:45:19.653852Z",
"structure_string": "Li1 Ce2 O3\n1.0\n3.474776 0.000000 0.000000\n-1.737388 3.009244 0.000000\n0.000000 0.000000 8.080518\nLi Ce O\n1 2 3\ndirect\n0.000000 0.000000 0.499958 Li\n0.666667 0.333333 0.819612 Ce\n0.333333 0.666667 0.180407 Ce\n0.666667 0.333333 0.339833 O\n0.333333 0.666667 0.660189 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Li",
"Ce",
"O"
],
"chemical_system": "Ce-Li-O",
"density": 6.587071434108024,
"density_atomic": 0.07101136025902362,
"volume": 84.49352298159312,
"volume_molar": 8.48053147839081,
"formula_full": "Li1 Ce2 O3",
"formula_reduced": "LiCe2O3",
"formula_anonymous": "AB2C3",
"energy": -46.89837052,
"energy_per_atom": -7.816395086666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.83737052,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0555957,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.061000Z",
"spacegroup": 164
},
{
"id": "mp-1037497",
"created_at": "2022-09-04T14:45:19.656890Z",
"structure_string": "Mg30 Zn1 Co1 O32\n1.0\n8.515587 0.000000 0.000000\n0.000000 8.515587 0.000000\n0.000000 0.000000 8.535788\nMg Zn Co O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.248793 0.249835 Mg\n0.000000 0.248793 0.750165 Mg\n0.000000 0.751207 0.249835 Mg\n0.000000 0.751207 0.750165 Mg\n0.500000 0.249624 0.249806 Mg\n0.500000 0.249624 0.750194 Mg\n0.500000 0.750376 0.249806 Mg\n0.500000 0.750376 0.750194 Mg\n0.248793 0.000000 0.249835 Mg\n0.248793 0.000000 0.750165 Mg\n0.249624 0.500000 0.249806 Mg\n0.249624 0.500000 0.750194 Mg\n0.751207 0.000000 0.249835 Mg\n0.751207 0.000000 0.750165 Mg\n0.750376 0.500000 0.249806 Mg\n0.750376 0.500000 0.750194 Mg\n0.249720 0.249720 0.000000 Mg\n0.250102 0.250102 0.500000 Mg\n0.249720 0.750280 0.000000 Mg\n0.250102 0.749898 0.500000 Mg\n0.750280 0.249720 0.000000 Mg\n0.749898 0.250102 0.500000 Mg\n0.750280 0.750280 0.000000 Mg\n0.749898 0.749898 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Co\n0.254716 0.000000 0.000000 O\n0.249922 0.000000 0.500000 O\n0.250437 0.500000 0.000000 O\n0.249671 0.500000 0.500000 O\n0.745284 0.000000 0.000000 O\n0.750078 0.000000 0.500000 O\n0.749563 0.500000 0.000000 O\n0.750329 0.500000 0.500000 O\n0.249532 0.249532 0.250325 O\n0.249532 0.249532 0.749675 O\n0.249532 0.750468 0.250325 O\n0.249532 0.750468 0.749675 O\n0.750468 0.249532 0.250325 O\n0.750468 0.249532 0.749675 O\n0.750468 0.750468 0.250325 O\n0.750468 0.750468 0.749675 O\n0.000000 0.000000 0.245970 O\n0.000000 0.000000 0.754030 O\n0.000000 0.500000 0.250972 O\n0.000000 0.500000 0.749028 O\n0.500000 0.000000 0.250972 O\n0.500000 0.000000 0.749028 O\n0.500000 0.500000 0.250351 O\n0.500000 0.500000 0.749649 O\n0.000000 0.254716 0.000000 O\n0.000000 0.249922 0.500000 O\n0.000000 0.745284 0.000000 O\n0.000000 0.750078 0.500000 O\n0.500000 0.250437 0.000000 O\n0.500000 0.249671 0.500000 O\n0.500000 0.749563 0.000000 O\n0.500000 0.750329 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Co",
"O"
],
"chemical_system": "Co-Mg-O-Zn",
"density": 3.663189723887936,
"density_atomic": 0.10339681788797171,
"volume": 618.9745613771466,
"volume_molar": 5.824299899175682,
"formula_full": "Mg30 Zn1 Co1 O32",
"formula_reduced": "Mg30ZnCoO32",
"formula_anonymous": "ABC30D32",
"energy": -402.8519211,
"energy_per_atom": -6.2945612671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.2299211,
"band_gap": 1.2351,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0065762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.138000Z",
"spacegroup": 123
},
{
"id": "mp-12771",
"created_at": "2022-09-04T14:45:19.661585Z",
"structure_string": "Se2\n1.0\n0.000000 3.171379 3.171379\n3.171379 0.000000 3.171379\n3.171379 3.171379 0.000000\nSe\n2\ndirect\n0.500000 0.500000 0.500000 Se\n0.750000 0.750000 0.750000 Se\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Se"
],
"chemical_system": "Se",
"density": 4.110662289330585,
"density_atomic": 0.031351300572096535,
"volume": 63.79320677305654,
"volume_molar": 19.208583535956592,
"formula_full": "Se2",
"formula_reduced": "Se",
"formula_anonymous": "A",
"energy": -5.96357348,
"energy_per_atom": -2.98178674,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.96357348,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007519,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.414000Z",
"spacegroup": 227
},
{
"id": "mp-1095998",
"created_at": "2022-09-04T14:45:19.661617Z",
"structure_string": "Be1 Fe2 P1\n1.0\n-4.282575 4.426611 6.146749\n4.282575 -4.426611 6.146749\n4.282575 4.426611 -6.146749\nBe Fe P\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.257260 0.000000 0.257260 Fe\n0.742740 0.000000 0.742740 Fe\n0.500000 0.000000 0.500000 P\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Fe",
"P"
],
"chemical_system": "Be-Fe-P",
"density": 0.540361000536563,
"density_atomic": 0.008581795957228857,
"volume": 466.1029019957773,
"volume_molar": 70.17343211157639,
"formula_full": "Be1 Fe2 P1",
"formula_reduced": "BeFe2P",
"formula_anonymous": "ABC2",
"energy": -16.74019957,
"energy_per_atom": -4.1850498925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.74019957,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.3353064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.520000Z",
"spacegroup": 71
},
{
"id": "mp-1046496",
"created_at": "2022-09-04T14:45:19.665272Z",
"structure_string": "Sr2 Ca2 Fe2 P4 O16\n1.0\n5.619647 -0.011053 -1.120816\n-1.485663 6.373470 -2.382353\n-0.036717 0.104565 9.577078\nSr Ca Fe P O\n2 2 2 4 16\ndirect\n0.269207 0.808199 0.059951 Sr\n0.730793 0.191801 0.940049 Sr\n0.009354 0.419177 0.662773 Ca\n0.990646 0.580823 0.337227 Ca\n0.633992 0.846896 0.557347 Fe\n0.366008 0.153104 0.442653 Fe\n0.386251 0.414843 0.222822 P\n0.613749 0.585157 0.777178 P\n0.842096 0.033977 0.298175 P\n0.157904 0.966023 0.701825 P\n0.849489 0.561507 0.878427 O\n0.612281 0.453467 0.162778 O\n0.652615 0.801726 0.763692 O\n0.955941 0.096353 0.689921 O\n0.387719 0.546533 0.837222 O\n0.023380 0.733704 0.597766 O\n0.976620 0.266296 0.402234 O\n0.262959 0.997922 0.870183 O\n0.347385 0.198274 0.236308 O\n0.737041 0.002078 0.129817 O\n0.150511 0.438493 0.121573 O\n0.418518 0.586147 0.385444 O\n0.581482 0.413853 0.614556 O\n0.633961 0.962259 0.367029 O\n0.044059 0.903647 0.310079 O\n0.366039 0.037741 0.632971 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"P",
"O"
],
"chemical_system": "Ca-Fe-O-P-Sr",
"density": 3.6039361459256014,
"density_atomic": 0.07554354071860304,
"volume": 344.17237731613693,
"volume_molar": 7.971748084236953,
"formula_full": "Sr2 Ca2 Fe2 P4 O16",
"formula_reduced": "SrCaFe(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -202.4979222,
"energy_per_atom": -7.788381623076924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.9939222,
"band_gap": 3.8248,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000241,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.312000Z",
"spacegroup": 2
},
{
"id": "mp-1226806",
"created_at": "2022-09-04T14:45:19.670145Z",
"structure_string": "Cd1 Ga4 As4 Se1\n1.0\n-2.908251 -2.908251 0.000000\n0.000000 2.908251 -2.908251\n8.834463 -8.834463 -11.742713\nCd Ga As Se\n1 4 4 1\ndirect\n0.997792 0.995585 0.006623 Cd\n0.597585 0.195169 0.207246 Ga\n0.199306 0.398613 0.402081 Ga\n0.800916 0.601832 0.597252 Ga\n0.402970 0.805940 0.791090 Ga\n0.946487 0.892974 0.160540 As\n0.548409 0.096818 0.354773 As\n0.150085 0.300170 0.549745 As\n0.751726 0.503452 0.744821 As\n0.354724 0.709447 0.935829 Se\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cd",
"Ga",
"As",
"Se"
],
"chemical_system": "As-Cd-Ga-Se",
"density": 5.139587726950029,
"density_atomic": 0.04019916211475408,
"volume": 248.76140381865707,
"volume_molar": 14.980761894511543,
"formula_full": "Cd1 Ga4 As4 Se1",
"formula_reduced": "CdGa4As4Se",
"formula_anonymous": "ABC4D4",
"energy": -39.43873377,
"energy_per_atom": -3.943873377,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.96673377,
"band_gap": 0.0421999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.123000Z",
"spacegroup": 160
},
{
"id": "mp-1212108",
"created_at": "2022-09-04T14:45:19.715146Z",
"structure_string": "Ho4 Rh4 O12\n1.0\n5.279500 0.000000 0.000000\n0.000000 5.784026 0.000000\n0.000000 0.000000 7.656289\nHo Rh O\n4 4 12\ndirect\n0.030507 0.415997 0.250000 Ho\n0.969493 0.584003 0.750000 Ho\n0.530507 0.084003 0.750000 Ho\n0.469493 0.915997 0.250000 Ho\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n0.322380 0.190303 0.064757 O\n0.677620 0.809697 0.935243 O\n0.822380 0.309697 0.935243 O\n0.677620 0.809697 0.564757 O\n0.177620 0.690303 0.064757 O\n0.322380 0.190303 0.435243 O\n0.177620 0.690303 0.435243 O\n0.822380 0.309697 0.564757 O\n0.637463 0.554538 0.250000 O\n0.362537 0.445462 0.750000 O\n0.137463 0.945462 0.750000 O\n0.862537 0.054538 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ho",
"Rh",
"O"
],
"chemical_system": "Ho-O-Rh",
"density": 8.972772321277484,
"density_atomic": 0.08554382131607985,
"volume": 233.79830000931415,
"volume_molar": 7.039831360523995,
"formula_full": "Ho4 Rh4 O12",
"formula_reduced": "HoRhO3",
"formula_anonymous": "ABC3",
"energy": -158.97228044,
"energy_per_atom": -7.948614021999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.72828044,
"band_gap": 0.9605999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.279000Z",
"spacegroup": 62
},
{
"id": "mp-866076",
"created_at": "2022-09-04T14:45:37.787221Z",
"structure_string": "Nd2 Au6\n1.0\n3.249842 -5.628891 0.000000\n3.249842 5.628891 0.000000\n0.000000 0.000000 4.860733\nNd Au\n2 6\ndirect\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.750000 Nd\n0.844043 0.155957 0.750000 Au\n0.311914 0.155957 0.750000 Au\n0.844043 0.688086 0.750000 Au\n0.155957 0.844043 0.250000 Au\n0.688086 0.844043 0.250000 Au\n0.155957 0.311914 0.250000 Au\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Nd",
"Au"
],
"chemical_system": "Au-Nd",
"density": 13.728823065557167,
"density_atomic": 0.04498556085785585,
"volume": 177.83483961171856,
"volume_molar": 13.386830452172411,
"formula_full": "Nd2 Au6",
"formula_reduced": "NdAu3",
"formula_anonymous": "AB3",
"energy": -34.38194831,
"energy_per_atom": -4.29774353875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.38194831,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.359000Z",
"spacegroup": 194
},
{
"id": "mp-1220901",
"created_at": "2022-09-04T14:45:19.641723Z",
"structure_string": "Na1 Sm3 Ti2 Sb2 O14\n1.0\n3.721374 6.318048 0.000000\n-3.721374 6.318048 0.000000\n0.000000 4.132907 6.011821\nNa Sm Ti Sb O\n1 3 2 2 14\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Sm\n0.500000 0.000000 0.000000 Sm\n0.000000 0.500000 0.000000 Sm\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.570608 0.570608 0.182174 O\n0.172579 0.172579 0.570905 O\n0.176255 0.577019 0.576490 O\n0.561626 0.179825 0.178722 O\n0.179825 0.561626 0.178722 O\n0.577019 0.176255 0.576490 O\n0.429392 0.429392 0.817826 O\n0.827421 0.827421 0.429095 O\n0.823745 0.422981 0.423510 O\n0.438374 0.820175 0.821278 O\n0.820175 0.438374 0.821278 O\n0.422981 0.823745 0.423510 O\n0.869997 0.869997 0.872971 O\n0.130003 0.130003 0.127029 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Sm",
"Ti",
"Sb",
"O"
],
"chemical_system": "Na-O-Sb-Sm-Ti",
"density": 6.093090563411224,
"density_atomic": 0.07782164450505231,
"volume": 282.6977011334131,
"volume_molar": 7.738387948881023,
"formula_full": "Na1 Sm3 Ti2 Sb2 O14",
"formula_reduced": "NaSm3Ti2(SbO7)2",
"formula_anonymous": "AB2C2D3E14",
"energy": -177.34043065999998,
"energy_per_atom": -8.060928666363635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.72243066,
"band_gap": 2.3162000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.066000Z",
"spacegroup": 12
},
{
"id": "mp-26133",
"created_at": "2022-09-04T14:45:19.476033Z",
"structure_string": "Li2 Cr4 P10 O32\n1.0\n6.716671 0.000000 0.000000\n0.000000 5.004463 0.000000\n0.000000 0.120111 18.703714\nLi Cr P O\n2 4 10 32\ndirect\n0.367201 0.272371 0.525754 Li\n0.632799 0.272371 0.025754 Li\n0.181840 0.255055 0.092225 Cr\n0.180187 0.746660 0.407408 Cr\n0.818160 0.255055 0.592225 Cr\n0.819813 0.746660 0.907408 Cr\n0.873688 0.233253 0.423780 P\n0.465346 0.259782 0.369091 P\n0.253100 0.993756 0.250183 P\n0.467372 0.740700 0.131005 P\n0.126312 0.233253 0.923780 P\n0.534654 0.259782 0.869091 P\n0.746900 0.993756 0.750183 P\n0.875710 0.765997 0.078654 P\n0.124290 0.765997 0.578654 P\n0.532628 0.740700 0.631005 P\n0.927244 0.063084 0.069581 O\n0.380609 0.951680 0.081827 O\n0.363675 0.072780 0.422615 O\n0.774620 0.644597 0.012143 O\n0.229193 0.338026 0.991348 O\n0.055075 0.946263 0.932193 O\n0.636325 0.072780 0.922615 O\n0.974049 0.421097 0.890615 O\n0.571325 0.552398 0.882494 O\n0.303204 0.211900 0.863953 O\n0.865914 0.846784 0.805459 O\n0.590079 0.188470 0.788081 O\n0.602287 0.779308 0.711892 O\n0.857214 0.152447 0.694715 O\n0.299232 0.776100 0.639907 O\n0.962270 0.592557 0.610853 O\n0.562139 0.450486 0.610044 O\n0.619391 0.951680 0.581827 O\n0.072756 0.063084 0.569581 O\n0.037730 0.592557 0.110853 O\n0.770807 0.338026 0.491348 O\n0.944925 0.946263 0.432193 O\n0.225380 0.644597 0.512143 O\n0.025951 0.421097 0.390615 O\n0.428675 0.552398 0.382494 O\n0.696796 0.211900 0.363953 O\n0.134086 0.846784 0.305459 O\n0.409921 0.188470 0.288081 O\n0.397713 0.779308 0.211892 O\n0.142786 0.152447 0.194715 O\n0.700768 0.776100 0.139907 O\n0.437861 0.450486 0.110044 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.756369521180447,
"density_atomic": 0.07634873147591609,
"volume": 628.694139013186,
"volume_molar": 7.887676250259195,
"formula_full": "Li2 Cr4 P10 O32",
"formula_reduced": "LiCr2P5O16",
"formula_anonymous": "AB2C5D16",
"energy": -381.21482852,
"energy_per_atom": -7.941975594166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.23482852,
"band_gap": 2.9926,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000703,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.481000Z",
"spacegroup": 7
}
]
}