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=formula_reduced&page=10210",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=10208",
"results": [
{
"id": "mp-13276",
"created_at": "2022-09-04T14:45:01.530575Z",
"structure_string": "Sr2 Li2 P2\n1.0\n2.192395 -3.797340 0.000000\n2.192395 3.797340 0.000000\n0.000000 0.000000 8.062694\nSr Li P\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.333333 0.666667 0.750000 P\n0.666667 0.333333 0.250000 P\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sr",
"Li",
"P"
],
"chemical_system": "Li-P-Sr",
"density": 3.105522188158817,
"density_atomic": 0.04469333782667762,
"volume": 134.24819652692346,
"volume_molar": 13.474358937687937,
"formula_full": "Sr2 Li2 P2",
"formula_reduced": "SrLiP",
"formula_anonymous": "ABC",
"energy": -23.8903099,
"energy_per_atom": -3.9817183166666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.8903099,
"band_gap": 1.3648000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.14e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.392000Z",
"spacegroup": 194
},
{
"id": "mp-1208633",
"created_at": "2022-09-04T14:46:11.060857Z",
"structure_string": "Sr2 Li2 P2 O8\n1.0\n-2.541863 -4.402635 0.000000\n-2.541863 4.402635 0.000000\n0.000000 0.000000 -8.441330\nSr Li P O\n2 2 2 8\ndirect\n0.000000 0.000000 0.983109 Sr\n0.000000 0.000000 0.483109 Sr\n0.666667 0.333333 0.174801 Li\n0.333333 0.666667 0.674801 Li\n0.666667 0.333333 0.771222 P\n0.333333 0.666667 0.271222 P\n0.666667 0.333333 0.954699 O\n0.333333 0.666667 0.454699 O\n0.940994 0.303217 0.714939 O\n0.362223 0.059006 0.714939 O\n0.059006 0.696783 0.214939 O\n0.696783 0.637777 0.714939 O\n0.637777 0.940994 0.214939 O\n0.303217 0.362223 0.214939 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sr",
"Li",
"P",
"O"
],
"chemical_system": "Li-O-P-Sr",
"density": 3.331630064387387,
"density_atomic": 0.07410070503128942,
"volume": 188.9320755327284,
"volume_molar": 8.12696823526459,
"formula_full": "Sr2 Li2 P2 O8",
"formula_reduced": "SrLiPO4",
"formula_anonymous": "ABCD4",
"energy": -100.7364229,
"energy_per_atom": -7.195458778571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.2404229,
"band_gap": 4.4543,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.849000Z",
"spacegroup": 173
},
{
"id": "mp-1218250",
"created_at": "2022-09-04T14:41:45.461582Z",
"structure_string": "Sr2 Li2 Pr2 Te2 O12\n1.0\n0.000000 -5.796187 0.000000\n-5.652790 0.000000 0.020453\n0.001266 0.000000 -7.983231\nSr Li Pr Te O\n2 2 2 2 12\ndirect\n0.961796 0.006069 0.752216 Sr\n0.538204 0.506069 0.252216 Sr\n0.510287 0.998238 0.500220 Li\n0.989713 0.498238 0.000220 Li\n0.056309 0.989197 0.253981 Pr\n0.443691 0.489197 0.753981 Pr\n0.994951 0.500150 0.499504 Te\n0.505049 0.000150 0.999504 Te\n0.811058 0.782512 0.456085 O\n0.688942 0.282512 0.956085 O\n0.197039 0.227160 0.533364 O\n0.302961 0.727160 0.033364 O\n0.266108 0.700181 0.458642 O\n0.233892 0.200181 0.958642 O\n0.714438 0.319956 0.544717 O\n0.785562 0.819956 0.044717 O\n0.520317 0.911174 0.762455 O\n0.979683 0.411174 0.262454 O\n0.473453 0.065364 0.238816 O\n0.026547 0.565364 0.738816 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Pr",
"Te",
"O"
],
"chemical_system": "Li-O-Pr-Sr-Te",
"density": 5.828672256855049,
"density_atomic": 0.07646211530766318,
"volume": 261.56744316483173,
"volume_molar": 7.8759798048595835,
"formula_full": "Sr2 Li2 Pr2 Te2 O12",
"formula_reduced": "SrLiPrTeO6",
"formula_anonymous": "ABCDE6",
"energy": -136.74887073,
"energy_per_atom": -6.8374435364999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.50487073,
"band_gap": 3.2928,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009246,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.105000Z",
"spacegroup": 7
},
{
"id": "mp-39144",
"created_at": "2022-09-04T14:48:15.750449Z",
"structure_string": "Sr1 Li1 Pr1 Te1 O6\n1.0\n2.808561 4.904026 0.000000\n-2.808561 4.904026 0.000000\n0.000000 3.289131 4.664887\nSr Li Pr Te O\n1 1 1 1 6\ndirect\n0.750638 0.750638 0.244779 Sr\n0.999202 0.999202 0.504665 Li\n0.251317 0.251317 0.763703 Pr\n0.501013 0.501013 0.998204 Te\n0.736643 0.736643 0.691448 O\n0.687623 0.218606 0.803213 O\n0.794585 0.294417 0.182079 O\n0.294417 0.794585 0.182079 O\n0.218606 0.687623 0.803213 O\n0.265957 0.265957 0.326614 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Pr",
"Te",
"O"
],
"chemical_system": "Li-O-Pr-Sr-Te",
"density": 5.932197188100209,
"density_atomic": 0.07782018364317059,
"volume": 128.50136727835374,
"volume_molar": 7.738533216027042,
"formula_full": "Sr1 Li1 Pr1 Te1 O6",
"formula_reduced": "SrLiPrTeO6",
"formula_anonymous": "ABCDE6",
"energy": -68.26482943,
"energy_per_atom": -6.826482943,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.14282943,
"band_gap": 3.1401,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:06.855000Z",
"spacegroup": 8
},
{
"id": "mp-1100426",
"created_at": "2022-09-04T14:42:54.912716Z",
"structure_string": "Sr1 Li1 Sb1\n1.0\n0.000000 3.752120 3.752120\n3.752120 0.000000 3.752120\n3.752120 3.752120 0.000000\nSr Li Sb\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Sr",
"Li",
"Sb"
],
"chemical_system": "Li-Sb-Sr",
"density": 3.400068175055444,
"density_atomic": 0.028396257160686427,
"volume": 105.64772614305626,
"volume_molar": 21.207515926913892,
"formula_full": "Sr1 Li1 Sb1",
"formula_reduced": "SrLiSb",
"formula_anonymous": "ABC",
"energy": -9.02756605,
"energy_per_atom": -3.0091886833333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.83556605,
"band_gap": 0.9661999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.81e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.858000Z",
"spacegroup": 216
},
{
"id": "mp-7756",
"created_at": "2022-09-04T14:45:39.479213Z",
"structure_string": "Sr4 Li4 Sb4\n1.0\n4.844926 0.000000 0.000000\n0.000000 8.077111 0.000000\n0.000000 0.000000 8.520813\nSr Li Sb\n4 4 4\ndirect\n0.750000 0.996015 0.293553 Sr\n0.250000 0.003985 0.706447 Sr\n0.750000 0.496015 0.206447 Sr\n0.250000 0.503985 0.793553 Sr\n0.750000 0.842486 0.925123 Li\n0.250000 0.157514 0.074877 Li\n0.750000 0.342486 0.574877 Li\n0.250000 0.657514 0.425123 Li\n0.250000 0.777198 0.094328 Sb\n0.750000 0.222802 0.905672 Sb\n0.250000 0.277198 0.405672 Sb\n0.750000 0.722802 0.594328 Sb\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"Li",
"Sb"
],
"chemical_system": "Li-Sb-Sr",
"density": 4.309069879683193,
"density_atomic": 0.035987942043208224,
"volume": 333.4450184895939,
"volume_molar": 16.733773642209478,
"formula_full": "Sr4 Li4 Sb4",
"formula_reduced": "SrLiSb",
"formula_anonymous": "ABC",
"energy": -43.14681517,
"energy_per_atom": -3.5955679308333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.37881517,
"band_gap": 0.6857999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026559,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.245000Z",
"spacegroup": 62
},
{
"id": "mp-1208612",
"created_at": "2022-09-04T14:46:22.982985Z",
"structure_string": "Sr1 Li1 Si1\n1.0\n2.381748 -4.125308 0.000000\n2.381748 4.125308 0.000000\n0.000000 0.000000 3.756610\nSr Li Si\n1 1 1\ndirect\n0.666667 0.333333 0.500000 Sr\n0.000000 0.000000 0.000000 Li\n0.333333 0.666667 0.000000 Si\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Sr",
"Li",
"Si"
],
"chemical_system": "Li-Si-Sr",
"density": 2.7588364956271576,
"density_atomic": 0.04063899511906172,
"volume": 73.82072295859624,
"volume_molar": 14.818626155387674,
"formula_full": "Sr1 Li1 Si1",
"formula_reduced": "SrLiSi",
"formula_anonymous": "ABC",
"energy": -9.7081441,
"energy_per_atom": -3.2360480333333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.7791441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.724000Z",
"spacegroup": 187
},
{
"id": "mp-1522292",
"created_at": "2022-09-04T14:41:55.484116Z",
"structure_string": "Sr1 Li1 Sn1 Sb1 O6\n1.0\n0.000000 -4.027637 -4.027637\n4.027637 -0.000000 -4.027637\n4.027637 -4.027637 0.000000\nSr Li Sn Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Sn\n-0.000000 -0.000000 -0.000000 Sb\n0.754215 0.245785 0.245785 O\n0.245785 0.754215 0.754215 O\n0.754215 0.245785 0.754215 O\n0.245785 0.754215 0.245785 O\n0.754215 0.754215 0.245785 O\n0.245785 0.245785 0.754215 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Sn",
"Sb",
"O"
],
"chemical_system": "Li-O-Sb-Sn-Sr",
"density": 5.47738180668922,
"density_atomic": 0.07652776655856379,
"volume": 130.67152550894556,
"volume_molar": 7.869223199388009,
"formula_full": "Sr1 Li1 Sn1 Sb1 O6",
"formula_reduced": "SrLiSnSbO6",
"formula_anonymous": "ABCDE6",
"energy": -63.60261784000001,
"energy_per_atom": -6.360261784,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.48061784,
"band_gap": 0.1139999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.494000Z",
"spacegroup": 216
},
{
"id": "mp-39387",
"created_at": "2022-09-04T14:39:06.498898Z",
"structure_string": "Sr2 Li2 Ta4 O12 F2\n1.0\n-3.710337 3.763242 5.267826\n3.710337 -3.763242 5.267826\n3.710337 3.763242 -5.267826\nSr Li Ta O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.063512 0.930541 0.745370 O\n0.071113 0.321113 0.750000 O\n0.063512 0.318142 0.132971 O\n0.685171 0.930541 0.367029 O\n0.936488 0.069459 0.254630 O\n0.688605 0.938605 0.750000 O\n0.928887 0.678887 0.250000 O\n0.685171 0.318142 0.754630 O\n0.936488 0.681858 0.867029 O\n0.314829 0.069459 0.632971 O\n0.314829 0.681858 0.245370 O\n0.311395 0.061395 0.250000 O\n0.600630 0.350630 0.250000 F\n0.399370 0.649370 0.750000 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ta",
"O",
"F"
],
"chemical_system": "F-Li-O-Sr-Ta",
"density": 6.450473584815776,
"density_atomic": 0.0747748867140229,
"volume": 294.21642702233925,
"volume_molar": 8.053694261058158,
"formula_full": "Sr2 Li2 Ta4 O12 F2",
"formula_reduced": "SrLiTa2O6F",
"formula_anonymous": "ABCD2E6",
"energy": -192.87610027,
"energy_per_atom": -8.767095466818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.70810027,
"band_gap": 3.6165,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.934000Z",
"spacegroup": 74
},
{
"id": "mp-1208707",
"created_at": "2022-09-04T14:39:09.734266Z",
"structure_string": "Sr4 Li4 Ti12 Cr8 O44\n1.0\n5.812080 0.000000 0.000000\n0.000000 9.961452 0.000000\n0.000000 0.000000 13.897537\nSr Li Ti Cr O\n4 4 12 8 44\ndirect\n0.250000 0.603017 0.595453 Sr\n0.750000 0.396983 0.404547 Sr\n0.750000 0.103017 0.904547 Sr\n0.250000 0.896983 0.095453 Sr\n0.250000 0.578931 0.040204 Li\n0.750000 0.421069 0.959796 Li\n0.750000 0.078931 0.459796 Li\n0.250000 0.921069 0.540204 Li\n0.250000 0.229903 0.002334 Ti\n0.750000 0.770097 0.997666 Ti\n0.750000 0.729903 0.497666 Ti\n0.250000 0.270097 0.502334 Ti\n0.250000 0.568386 0.332509 Ti\n0.750000 0.431614 0.667491 Ti\n0.750000 0.068386 0.167491 Ti\n0.250000 0.931614 0.832509 Ti\n0.250000 0.108648 0.332309 Ti\n0.750000 0.891352 0.667691 Ti\n0.750000 0.608648 0.167691 Ti\n0.250000 0.391352 0.832309 Ti\n0.001481 0.335994 0.171859 Cr\n0.998519 0.664006 0.828141 Cr\n0.998519 0.835994 0.328141 Cr\n0.501481 0.664006 0.828141 Cr\n0.001481 0.164006 0.671859 Cr\n0.498519 0.335994 0.171859 Cr\n0.498519 0.164006 0.671859 Cr\n0.501481 0.835994 0.328141 Cr\n0.250000 0.440185 0.434890 O\n0.750000 0.559815 0.565110 O\n0.750000 0.940185 0.065110 O\n0.250000 0.059815 0.934890 O\n0.250000 0.396477 0.086802 O\n0.750000 0.603523 0.913198 O\n0.750000 0.896477 0.413198 O\n0.250000 0.103523 0.586802 O\n0.027459 0.183704 0.413880 O\n0.972541 0.816296 0.586120 O\n0.972541 0.683704 0.086120 O\n0.527459 0.816296 0.586120 O\n0.027459 0.316296 0.913880 O\n0.472541 0.183704 0.413880 O\n0.472541 0.316296 0.913880 O\n0.527459 0.683704 0.086120 O\n0.250000 0.927832 0.396896 O\n0.750000 0.072168 0.603104 O\n0.750000 0.427832 0.103104 O\n0.250000 0.572168 0.896896 O\n0.505251 0.173477 0.086210 O\n0.494749 0.826523 0.913790 O\n0.494749 0.673477 0.413790 O\n0.005251 0.826523 0.913790 O\n0.505251 0.326523 0.586210 O\n0.994749 0.173477 0.086210 O\n0.994749 0.326523 0.586210 O\n0.005251 0.673477 0.413790 O\n0.250000 0.748883 0.260919 O\n0.750000 0.251117 0.739081 O\n0.750000 0.248883 0.239081 O\n0.250000 0.751117 0.760919 O\n0.250000 0.254372 0.244935 O\n0.750000 0.745628 0.755065 O\n0.750000 0.754372 0.255065 O\n0.250000 0.245628 0.744935 O\n0.999849 0.999557 0.243735 O\n0.000151 0.000443 0.756265 O\n0.000151 0.499557 0.256265 O\n0.499849 0.000443 0.756265 O\n0.999849 0.500443 0.743735 O\n0.500151 0.999557 0.243735 O\n0.500151 0.500443 0.743735 O\n0.499849 0.499557 0.256265 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Sr-Ti",
"density": 4.277307868110996,
"density_atomic": 0.08948297766145935,
"volume": 804.6223078583433,
"volume_molar": 6.729928884109719,
"formula_full": "Sr4 Li4 Ti12 Cr8 O44",
"formula_reduced": "SrLiTi3Cr2O11",
"formula_anonymous": "ABC2D3E11",
"energy": -621.4774373,
"energy_per_atom": -8.63163107361111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -575.2574373,
"band_gap": 0.2061000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9967813,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.157000Z",
"spacegroup": 62
},
{
"id": "mp-1218260",
"created_at": "2022-09-04T14:40:30.368931Z",
"structure_string": "Sr4 Li4 Ti16 Cr4 O44\n1.0\n5.836324 0.000000 0.000000\n0.000000 10.016272 0.000000\n0.000000 0.000000 13.976705\nSr Li Ti Cr O\n4 4 16 4 44\ndirect\n0.250000 0.395661 0.594231 Sr\n0.250000 0.104339 0.094231 Sr\n0.750000 0.604339 0.405769 Sr\n0.750000 0.895661 0.905769 Sr\n0.250000 0.081205 0.541270 Li\n0.250000 0.418795 0.041270 Li\n0.750000 0.918795 0.458730 Li\n0.750000 0.581205 0.958730 Li\n0.001590 0.836465 0.671863 Ti\n0.498410 0.663535 0.171863 Ti\n0.501590 0.163535 0.328137 Ti\n0.998410 0.336465 0.828137 Ti\n0.998410 0.163535 0.328137 Ti\n0.501590 0.336465 0.828137 Ti\n0.498410 0.836465 0.671863 Ti\n0.001590 0.663535 0.171863 Ti\n0.250000 0.071404 0.837900 Ti\n0.250000 0.428596 0.337900 Ti\n0.750000 0.928596 0.162100 Ti\n0.750000 0.571404 0.662100 Ti\n0.250000 0.736724 0.491345 Ti\n0.250000 0.763276 0.991345 Ti\n0.750000 0.263276 0.508655 Ti\n0.750000 0.236724 0.008655 Ti\n0.250000 0.600969 0.825015 Cr\n0.250000 0.899031 0.325015 Cr\n0.750000 0.399031 0.174985 Cr\n0.750000 0.100969 0.674985 Cr\n0.250000 0.895445 0.587181 O\n0.250000 0.604555 0.087181 O\n0.750000 0.104555 0.412819 O\n0.750000 0.395445 0.912819 O\n0.002255 0.499232 0.744835 O\n0.497745 0.000768 0.244835 O\n0.502255 0.500768 0.255165 O\n0.997745 0.999232 0.755165 O\n0.997745 0.500768 0.255165 O\n0.502255 0.999232 0.755165 O\n0.497745 0.499232 0.744835 O\n0.002255 0.000768 0.244835 O\n0.250000 0.428104 0.898209 O\n0.250000 0.071896 0.398209 O\n0.750000 0.571896 0.101791 O\n0.750000 0.928104 0.601791 O\n0.250000 0.248368 0.760246 O\n0.250000 0.251632 0.260246 O\n0.750000 0.751632 0.239754 O\n0.750000 0.748368 0.739754 O\n0.024432 0.688043 0.916668 O\n0.475568 0.811957 0.416668 O\n0.524432 0.311957 0.083332 O\n0.975568 0.188043 0.583332 O\n0.975568 0.311957 0.083332 O\n0.524432 0.188043 0.583332 O\n0.475568 0.688043 0.916668 O\n0.024432 0.811957 0.416668 O\n0.008916 0.174489 0.910309 O\n0.491084 0.325511 0.410309 O\n0.508916 0.825511 0.089691 O\n0.991084 0.674489 0.589691 O\n0.991084 0.825511 0.089691 O\n0.508916 0.674489 0.589691 O\n0.491084 0.174489 0.910309 O\n0.008916 0.325511 0.410309 O\n0.250000 0.941843 0.934254 O\n0.250000 0.558157 0.434254 O\n0.750000 0.058157 0.065746 O\n0.750000 0.441843 0.565746 O\n0.250000 0.764327 0.746231 O\n0.250000 0.735673 0.246231 O\n0.750000 0.235673 0.253769 O\n0.750000 0.264327 0.753769 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Sr-Ti",
"density": 4.17866481975733,
"density_atomic": 0.08812156359322278,
"volume": 817.0531373269613,
"volume_molar": 6.833901390809126,
"formula_full": "Sr4 Li4 Ti16 Cr4 O44",
"formula_reduced": "SrLiTi4CrO11",
"formula_anonymous": "ABCD4E11",
"energy": -628.13647991,
"energy_per_atom": -8.724117776527779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -589.91247991,
"band_gap": 1.8287000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8585661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.405000Z",
"spacegroup": 62
},
{
"id": "mp-1173163",
"created_at": "2022-09-04T14:41:16.877247Z",
"structure_string": "Sr4 Li4 Ti16 Cr4 O44\n1.0\n5.861146 0.000000 0.000000\n0.000000 10.004682 0.000000\n0.000000 0.000000 13.980798\nSr Li Ti Cr O\n4 4 16 4 44\ndirect\n0.250000 0.104976 0.091683 Sr\n0.250000 0.395024 0.591683 Sr\n0.750000 0.604976 0.408317 Sr\n0.750000 0.895024 0.908317 Sr\n0.250000 0.079746 0.544604 Li\n0.250000 0.420254 0.044604 Li\n0.750000 0.920254 0.455396 Li\n0.750000 0.579746 0.955396 Li\n0.999615 0.668972 0.171056 Ti\n0.999615 0.831028 0.671056 Ti\n0.250000 0.060174 0.834860 Ti\n0.250000 0.610368 0.837207 Ti\n0.250000 0.889632 0.337207 Ti\n0.250000 0.439826 0.334860 Ti\n0.500385 0.668972 0.171056 Ti\n0.500385 0.831028 0.671056 Ti\n0.499615 0.168972 0.328944 Ti\n0.499615 0.331028 0.828944 Ti\n0.750000 0.110368 0.662793 Ti\n0.750000 0.389632 0.162793 Ti\n0.750000 0.560174 0.665140 Ti\n0.750000 0.939826 0.165140 Ti\n0.000385 0.168972 0.328944 Ti\n0.000385 0.331028 0.828944 Ti\n0.250000 0.768045 0.002419 Cr\n0.250000 0.731955 0.502419 Cr\n0.750000 0.231955 0.997581 Cr\n0.750000 0.268045 0.497581 Cr\n0.998457 0.493435 0.744240 O\n0.998457 0.006565 0.244240 O\n0.009629 0.325642 0.411069 O\n0.009629 0.174358 0.911069 O\n0.024764 0.817270 0.412411 O\n0.024764 0.682730 0.912411 O\n0.250000 0.746792 0.244518 O\n0.250000 0.245876 0.760585 O\n0.250000 0.254124 0.260585 O\n0.250000 0.605531 0.088387 O\n0.250000 0.753208 0.744518 O\n0.250000 0.894469 0.588387 O\n0.250000 0.940745 0.932604 O\n0.250000 0.427169 0.897366 O\n0.250000 0.559255 0.432604 O\n0.250000 0.072831 0.397366 O\n0.475236 0.817270 0.412411 O\n0.475236 0.682730 0.912411 O\n0.490371 0.325642 0.411069 O\n0.490371 0.174358 0.911069 O\n0.501543 0.006565 0.244240 O\n0.501543 0.493435 0.744240 O\n0.498457 0.506565 0.255760 O\n0.498457 0.993435 0.755760 O\n0.509629 0.825642 0.088931 O\n0.509629 0.674358 0.588931 O\n0.524764 0.317270 0.087589 O\n0.524764 0.182730 0.587589 O\n0.750000 0.572831 0.102634 O\n0.750000 0.754124 0.239415 O\n0.750000 0.059255 0.067396 O\n0.750000 0.105531 0.411613 O\n0.750000 0.246792 0.255482 O\n0.750000 0.253208 0.755482 O\n0.750000 0.394469 0.911613 O\n0.750000 0.440745 0.567396 O\n0.750000 0.745876 0.739415 O\n0.750000 0.927169 0.602634 O\n0.975236 0.182730 0.587589 O\n0.975236 0.317270 0.087589 O\n0.990371 0.674358 0.588931 O\n0.990371 0.825642 0.088931 O\n0.001543 0.993435 0.755760 O\n0.001543 0.506565 0.255760 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Sr-Ti",
"density": 4.164568875430562,
"density_atomic": 0.08782430197785589,
"volume": 819.8186422040013,
"volume_molar": 6.8570323069785735,
"formula_full": "Sr4 Li4 Ti16 Cr4 O44",
"formula_reduced": "SrLiTi4CrO11",
"formula_anonymous": "ABCD4E11",
"energy": -631.93496108,
"energy_per_atom": -8.776874459444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -593.7109610799998,
"band_gap": 2.0336000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.6913088,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.749000Z",
"spacegroup": 62
}
]
}