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_anonymous&page=10193",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=10191",
"results": [
{
"id": "mp-21582",
"created_at": "2022-09-04T14:39:14.634035Z",
"structure_string": "Nd8 In10 S26\n1.0\n3.973300 0.000000 0.000000\n0.000000 12.004259 0.000000\n0.000000 0.000000 21.702199\nNd In S\n8 10 26\ndirect\n0.000000 0.482068 0.830572 Nd\n0.000000 0.517932 0.169428 Nd\n0.000000 0.982068 0.669428 Nd\n0.000000 0.017932 0.330572 Nd\n0.000000 0.669076 0.342249 Nd\n0.000000 0.330924 0.657751 Nd\n0.000000 0.169076 0.157751 Nd\n0.000000 0.830924 0.842249 Nd\n0.500000 0.654028 0.670031 In\n0.500000 0.345972 0.329969 In\n0.500000 0.154028 0.829969 In\n0.500000 0.845972 0.170031 In\n0.500000 0.844864 0.492749 In\n0.500000 0.155136 0.507251 In\n0.500000 0.344864 0.007251 In\n0.500000 0.655136 0.992749 In\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 S\n0.000000 0.500000 0.000000 S\n0.500000 0.838492 0.613359 S\n0.500000 0.161508 0.386641 S\n0.500000 0.338492 0.886641 S\n0.500000 0.661508 0.113359 S\n0.000000 0.668688 0.739072 S\n0.000000 0.331312 0.260928 S\n0.000000 0.168688 0.760928 S\n0.000000 0.831312 0.239072 S\n0.000000 0.702542 0.476825 S\n0.000000 0.297458 0.523175 S\n0.000000 0.202542 0.023175 S\n0.000000 0.797458 0.976825 S\n0.500000 0.498222 0.591737 S\n0.500000 0.501778 0.408263 S\n0.500000 0.998222 0.908263 S\n0.500000 0.001778 0.091737 S\n0.500000 0.652256 0.867024 S\n0.500000 0.347744 0.132976 S\n0.500000 0.152256 0.632976 S\n0.500000 0.847744 0.367024 S\n0.500000 0.078703 0.238920 S\n0.500000 0.921297 0.761080 S\n0.500000 0.578703 0.261080 S\n0.500000 0.421297 0.738920 S\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Nd",
"In",
"S"
],
"chemical_system": "In-Nd-S",
"density": 5.030461487409937,
"density_atomic": 0.042507172819940625,
"volume": 1035.119418230494,
"volume_molar": 14.167351909075784,
"formula_full": "Nd8 In10 S26",
"formula_reduced": "Nd4In5S13",
"formula_anonymous": "A4B5C13",
"energy": -239.48920652,
"energy_per_atom": -5.442936511818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.41120652,
"band_gap": 1.0214999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.751000Z",
"spacegroup": 55
},
{
"id": "mp-1210337",
"created_at": "2022-09-04T14:39:57.874715Z",
"structure_string": "Sr30 Rh24 O72\n1.0\n4.844682 -8.391235 0.000000\n4.844682 8.391235 0.000000\n0.000000 0.000000 21.816978\nSr Rh O\n30 24 72\ndirect\n0.338484 0.323005 0.652227 Sr\n0.661516 0.676995 0.347773 Sr\n0.676995 0.015479 0.652227 Sr\n0.323005 0.338484 0.847773 Sr\n0.323005 0.984521 0.347773 Sr\n0.676995 0.661516 0.152227 Sr\n0.984521 0.661516 0.652227 Sr\n0.015479 0.676995 0.847773 Sr\n0.015479 0.338484 0.347773 Sr\n0.984521 0.323005 0.152227 Sr\n0.661516 0.984521 0.847773 Sr\n0.338484 0.015479 0.152227 Sr\n0.334362 0.019929 0.547776 Sr\n0.665638 0.980071 0.452224 Sr\n0.980071 0.314433 0.547776 Sr\n0.019929 0.334362 0.952224 Sr\n0.019929 0.685567 0.452224 Sr\n0.980071 0.665638 0.047776 Sr\n0.685567 0.665638 0.547776 Sr\n0.314433 0.980071 0.952224 Sr\n0.314433 0.334362 0.452224 Sr\n0.685567 0.019929 0.047776 Sr\n0.665638 0.685567 0.952224 Sr\n0.334362 0.314433 0.047776 Sr\n0.357095 0.000000 0.750000 Sr\n0.642905 0.000000 0.250000 Sr\n0.000000 0.357095 0.750000 Sr\n0.000000 0.642905 0.250000 Sr\n0.642905 0.642905 0.750000 Sr\n0.357095 0.357095 0.250000 Sr\n0.333333 0.666667 0.912748 Rh\n0.666667 0.333333 0.087252 Rh\n0.666667 0.333333 0.587252 Rh\n0.333333 0.666667 0.412748 Rh\n0.000000 0.000000 0.621177 Rh\n0.000000 0.000000 0.378823 Rh\n0.000000 0.000000 0.878823 Rh\n0.000000 0.000000 0.121177 Rh\n0.333333 0.666667 0.792570 Rh\n0.666667 0.333333 0.207430 Rh\n0.666667 0.333333 0.707430 Rh\n0.333333 0.666667 0.292570 Rh\n0.000000 0.000000 0.750000 Rh\n0.000000 0.000000 0.250000 Rh\n0.333333 0.666667 0.541155 Rh\n0.666667 0.333333 0.458845 Rh\n0.666667 0.333333 0.958845 Rh\n0.333333 0.666667 0.041155 Rh\n0.000000 0.000000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.333333 0.666667 0.669867 Rh\n0.666667 0.333333 0.330133 Rh\n0.666667 0.333333 0.830133 Rh\n0.333333 0.666667 0.169867 Rh\n0.166048 0.166163 0.559192 O\n0.833952 0.833837 0.440808 O\n0.833837 0.999885 0.559192 O\n0.166163 0.166048 0.940808 O\n0.166163 0.000115 0.440808 O\n0.833837 0.833952 0.059192 O\n0.000115 0.833952 0.559192 O\n0.999885 0.833837 0.940808 O\n0.999885 0.166048 0.440808 O\n0.000115 0.166163 0.059192 O\n0.833952 0.000115 0.940808 O\n0.166048 0.999885 0.059192 O\n0.158499 0.559385 0.606518 O\n0.841501 0.440615 0.393482 O\n0.440615 0.599114 0.606518 O\n0.559385 0.158499 0.893482 O\n0.559385 0.400886 0.393482 O\n0.440615 0.841501 0.106518 O\n0.400886 0.841501 0.606518 O\n0.599114 0.440615 0.893482 O\n0.599114 0.158499 0.393482 O\n0.400886 0.559385 0.106518 O\n0.841501 0.400886 0.893482 O\n0.158499 0.599114 0.106518 O\n0.503503 0.165008 0.648416 O\n0.496497 0.834992 0.351584 O\n0.834992 0.338495 0.648416 O\n0.165008 0.503503 0.851584 O\n0.165008 0.661505 0.351584 O\n0.834992 0.496497 0.148416 O\n0.661505 0.496497 0.648416 O\n0.338495 0.834992 0.851584 O\n0.338495 0.503503 0.351584 O\n0.661505 0.165008 0.148416 O\n0.496497 0.661505 0.851584 O\n0.503503 0.338495 0.148416 O\n0.503021 0.319610 0.526055 O\n0.496979 0.680390 0.473945 O\n0.680390 0.183412 0.526055 O\n0.319610 0.503021 0.973945 O\n0.319610 0.816588 0.473945 O\n0.680390 0.496979 0.026055 O\n0.816588 0.496979 0.526055 O\n0.183412 0.680390 0.973945 O\n0.183412 0.503021 0.473945 O\n0.816588 0.319610 0.026055 O\n0.496979 0.816588 0.973945 O\n0.503021 0.183412 0.026055 O\n0.034884 0.169746 0.682586 O\n0.965116 0.830254 0.317414 O\n0.830254 0.865138 0.682586 O\n0.169746 0.034884 0.817414 O\n0.169746 0.134862 0.317414 O\n0.830254 0.965116 0.182586 O\n0.134862 0.965116 0.682586 O\n0.865138 0.830254 0.817414 O\n0.865138 0.034884 0.317414 O\n0.134862 0.169746 0.182586 O\n0.965116 0.134862 0.817414 O\n0.034884 0.865138 0.182586 O\n0.312355 0.492392 0.733941 O\n0.687645 0.507608 0.266059 O\n0.507608 0.819963 0.733941 O\n0.492392 0.312355 0.766059 O\n0.492392 0.180037 0.266059 O\n0.507608 0.687645 0.233941 O\n0.180037 0.687645 0.733941 O\n0.819963 0.507608 0.766059 O\n0.819963 0.312355 0.266059 O\n0.180037 0.492392 0.233941 O\n0.687645 0.180037 0.766059 O\n0.312355 0.819963 0.233941 O\n",
"nsites": 126,
"nelements": 3,
"elements": [
"Sr",
"Rh",
"O"
],
"chemical_system": "O-Rh-Sr",
"density": 5.851044933726444,
"density_atomic": 0.07103212319911432,
"volume": 1773.8453297644219,
"volume_molar": 8.478052589134894,
"formula_full": "Sr30 Rh24 O72",
"formula_reduced": "Sr5(RhO3)4",
"formula_anonymous": "A4B5C12",
"energy": -857.21358936,
"energy_per_atom": -6.8032824552380955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -807.74958936,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.2236807,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.925000Z",
"spacegroup": 165
},
{
"id": "mp-867624",
"created_at": "2022-09-04T14:40:03.827889Z",
"structure_string": "Li4 Co5 O12\n1.0\n4.883000 0.000000 0.000000\n-2.438411 4.246796 0.000000\n-0.797662 -1.438736 9.774058\nLi Co O\n4 5 12\ndirect\n0.163495 0.346894 0.009637 Li\n0.000760 0.505785 0.490000 Li\n0.653191 0.836993 0.489023 Li\n0.255859 0.761953 0.249010 Li\n0.921411 0.073219 0.251374 Co\n0.745072 0.253530 0.750767 Co\n0.414400 0.586494 0.750156 Co\n0.589207 0.414466 0.249119 Co\n0.082200 0.920245 0.751156 Co\n0.039009 0.217127 0.649439 O\n0.295977 0.427131 0.356127 O\n0.652555 0.136685 0.359218 O\n0.579953 0.698673 0.146734 O\n0.786918 0.961003 0.848103 O\n0.854459 0.344881 0.151067 O\n0.109686 0.614177 0.848666 O\n0.212451 0.079038 0.146221 O\n0.441261 0.282718 0.848311 O\n0.379531 0.881093 0.647368 O\n0.722892 0.558732 0.648724 O\n0.921312 0.777563 0.359778 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.21450185710779,
"density_atomic": 0.1036087082141073,
"volume": 202.68566573191436,
"volume_molar": 5.812388614628079,
"formula_full": "Li4 Co5 O12",
"formula_reduced": "Li4Co5O12",
"formula_anonymous": "A4B5C12",
"energy": -132.65405742000002,
"energy_per_atom": -6.316859877142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.22005742,
"band_gap": 0.0187000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8661489,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.747000Z",
"spacegroup": 1
},
{
"id": "mp-691115",
"created_at": "2022-09-04T14:40:03.308798Z",
"structure_string": "Li8 Mn10 O24\n1.0\n4.120521 4.134980 0.000000\n-4.120521 4.134980 0.000000\n0.000000 4.066417 12.369996\nLi Mn O\n8 10 24\ndirect\n0.785574 0.540252 0.920332 Li\n0.540252 0.785574 0.420332 Li\n0.881306 0.118694 0.750000 Li\n0.118694 0.881306 0.250000 Li\n0.000000 0.000000 0.500000 Li\n0.214426 0.459748 0.079668 Li\n0.459748 0.214426 0.579668 Li\n0.000000 0.000000 0.000000 Li\n0.669049 0.666235 0.164932 Mn\n0.166758 0.669188 0.663685 Mn\n0.666235 0.669049 0.664932 Mn\n0.500000 0.000000 0.000000 Mn\n0.330812 0.833242 0.836315 Mn\n0.330951 0.333765 0.835068 Mn\n0.833242 0.330812 0.336315 Mn\n0.669188 0.166758 0.163685 Mn\n0.333765 0.330951 0.335068 Mn\n0.000000 0.500000 0.500000 Mn\n0.587961 0.557032 0.324157 O\n0.225876 0.725333 0.513502 O\n0.916724 0.875405 0.668841 O\n0.079041 0.552958 0.341483 O\n0.763319 0.725637 0.513571 O\n0.557032 0.587961 0.824157 O\n0.552958 0.079041 0.841483 O\n0.274363 0.236681 0.986429 O\n0.414202 0.883874 0.673790 O\n0.274667 0.774124 0.986498 O\n0.124595 0.083276 0.831159 O\n0.116126 0.585798 0.826210 O\n0.875405 0.916724 0.168841 O\n0.883874 0.414202 0.173790 O\n0.725333 0.225876 0.013502 O\n0.585798 0.116126 0.326210 O\n0.725637 0.763319 0.013571 O\n0.447042 0.920959 0.158517 O\n0.442968 0.412039 0.175843 O\n0.236681 0.274363 0.486429 O\n0.920959 0.447042 0.658517 O\n0.083276 0.124595 0.331159 O\n0.774124 0.274667 0.486498 O\n0.412039 0.442968 0.675843 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8955946550509997,
"density_atomic": 0.09963781391126532,
"volume": 421.52671110793375,
"volume_molar": 6.044031400932934,
"formula_full": "Li8 Mn10 O24",
"formula_reduced": "Li4Mn5O12",
"formula_anonymous": "A4B5C12",
"energy": -311.90702582,
"energy_per_atom": -7.426357757619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.73902582,
"band_gap": 0.7752000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0018463,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.489000Z",
"spacegroup": 15
},
{
"id": "mp-555678",
"created_at": "2022-09-04T14:42:10.880762Z",
"structure_string": "Na4 Ti5 O12\n1.0\n2.686036 -4.652351 0.000000\n2.686036 4.652351 0.000000\n0.000000 0.000000 9.653030\nNa Ti O\n4 5 12\ndirect\n0.666667 0.333333 0.900298 Na\n0.333333 0.666667 0.099702 Na\n0.000000 0.000000 0.311691 Na\n0.000000 0.000000 0.688309 Na\n0.333333 0.666667 0.472982 Ti\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.783410 Ti\n0.666667 0.333333 0.527018 Ti\n0.666667 0.333333 0.216590 Ti\n0.429545 0.015801 0.379689 O\n0.586256 0.570455 0.379689 O\n0.984199 0.413744 0.379689 O\n0.767657 0.100304 0.122237 O\n0.899696 0.667353 0.122237 O\n0.015801 0.586256 0.620311 O\n0.667353 0.767657 0.877763 O\n0.100304 0.332647 0.877763 O\n0.570455 0.984199 0.620311 O\n0.332647 0.232343 0.122237 O\n0.413744 0.429545 0.620311 O\n0.232343 0.899696 0.877763 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 3.601728626107255,
"density_atomic": 0.08704450123894096,
"volume": 241.25590589983486,
"volume_molar": 6.9184620214767625,
"formula_full": "Na4 Ti5 O12",
"formula_reduced": "Na4Ti5O12",
"formula_anonymous": "A4B5C12",
"energy": -169.47304839999998,
"energy_per_atom": -8.070145161904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.2290484,
"band_gap": 2.4780999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.239000Z",
"spacegroup": 147
},
{
"id": "mp-27377",
"created_at": "2022-09-04T14:42:40.266123Z",
"structure_string": "K4 Zr5 O12\n1.0\n2.952008 -5.113028 0.000000\n2.952008 5.113028 0.000000\n0.000000 0.000000 10.596730\nK Zr O\n4 5 12\ndirect\n0.666667 0.333333 0.613226 K\n0.333333 0.666667 0.386774 K\n0.000000 0.000000 0.821146 K\n0.000000 0.000000 0.178854 K\n0.666667 0.333333 0.283374 Zr\n0.333333 0.666667 0.716626 Zr\n0.666667 0.333333 0.975905 Zr\n0.333333 0.666667 0.024095 Zr\n0.000000 0.000000 0.500000 Zr\n0.980847 0.490424 0.122415 O\n0.509576 0.490424 0.122415 O\n0.509576 0.019153 0.122415 O\n0.490424 0.509576 0.877585 O\n0.019153 0.509576 0.877585 O\n0.490424 0.980847 0.877585 O\n0.329947 0.164973 0.378590 O\n0.835027 0.164973 0.378590 O\n0.835027 0.670053 0.378590 O\n0.164973 0.329947 0.621410 O\n0.670053 0.835027 0.621410 O\n0.164973 0.835027 0.621410 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
"K",
"Zr",
"O"
],
"chemical_system": "K-O-Zr",
"density": 4.176195482467559,
"density_atomic": 0.06564803468875628,
"volume": 319.887717881625,
"volume_molar": 9.173375545134832,
"formula_full": "K4 Zr5 O12",
"formula_reduced": "K4Zr5O12",
"formula_anonymous": "A4B5C12",
"energy": -175.15728138,
"energy_per_atom": -8.340822922857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.91328138,
"band_gap": 3.1900000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014173,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.361000Z",
"spacegroup": 164
},
{
"id": "mp-694158",
"created_at": "2022-09-04T14:47:58.664727Z",
"structure_string": "Tl8 Sn10 S24\n1.0\n7.503992 0.000000 0.000000\n-3.687177 9.160628 0.000000\n-0.036952 -4.859672 16.674093\nTl Sn S\n8 10 24\ndirect\n0.312608 0.357662 0.701983 Tl\n0.687392 0.642338 0.298017 Tl\n0.101407 0.753216 0.854664 Tl\n0.898593 0.246784 0.145336 Tl\n0.417406 0.927568 0.612654 Tl\n0.582594 0.072432 0.387346 Tl\n0.624624 0.803747 0.856832 Tl\n0.375376 0.196253 0.143168 Tl\n0.683147 0.409375 0.582497 Sn\n0.316853 0.590625 0.417503 Sn\n0.017771 0.129102 0.597244 Sn\n0.982229 0.870898 0.402756 Sn\n0.884462 0.571826 0.729986 Sn\n0.115538 0.428174 0.270014 Sn\n0.687589 0.232337 0.947510 Sn\n0.312411 0.767663 0.052490 Sn\n0.184713 0.235074 0.942123 Sn\n0.815287 0.764926 0.057877 Sn\n0.471583 0.632273 0.521906 S\n0.528417 0.367727 0.478094 S\n0.012132 0.616449 0.545553 S\n0.987868 0.383551 0.454447 S\n0.730512 0.319639 0.721501 S\n0.269488 0.680361 0.278499 S\n0.330362 0.097648 0.672821 S\n0.669638 0.902352 0.327179 S\n0.881979 0.866089 0.592704 S\n0.118021 0.133911 0.407296 S\n0.810437 0.098161 0.670682 S\n0.189563 0.901839 0.329318 S\n0.210461 0.556031 0.798137 S\n0.789539 0.443969 0.201863 S\n0.337429 0.098231 0.908014 S\n0.662571 0.901769 0.091986 S\n0.693425 0.557296 0.803253 S\n0.306575 0.442704 0.196747 S\n0.961895 0.663640 0.007984 S\n0.038105 0.336360 0.992016 S\n0.469958 0.645067 0.016852 S\n0.530042 0.354933 0.983148 S\n0.170354 0.906838 0.087592 S\n0.829646 0.093162 0.912408 S\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Tl",
"Sn",
"S"
],
"chemical_system": "S-Sn-Tl",
"density": 5.203463530441292,
"density_atomic": 0.03664286825656509,
"volume": 1146.198482769566,
"volume_molar": 16.434687147944672,
"formula_full": "Tl8 Sn10 S24",
"formula_reduced": "Tl4Sn5S12",
"formula_anonymous": "A4B5C12",
"energy": -112.39549177,
"energy_per_atom": -2.6760831373809526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.32349177000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.909000Z",
"spacegroup": 2
},
{
"id": "mp-757853",
"created_at": "2022-09-04T14:41:08.985269Z",
"structure_string": "Na8 Ti10 O24\n1.0\n5.955689 0.000000 0.000000\n-0.000798 6.452972 0.000000\n-1.487671 -1.374947 13.282018\nNa Ti O\n8 10 24\ndirect\n0.219828 0.592375 0.879752 Na\n0.700845 0.674521 0.803466 Na\n0.155554 0.410786 0.623901 Na\n0.654132 0.400132 0.614569 Na\n0.844446 0.589214 0.376099 Na\n0.345868 0.599868 0.385431 Na\n0.299155 0.325479 0.196534 Na\n0.780172 0.407625 0.120248 Na\n0.748128 0.980790 0.992522 Ti\n0.251872 0.019210 0.007478 Ti\n0.951031 0.164971 0.811104 Ti\n0.454339 0.164974 0.811038 Ti\n0.648019 0.901575 0.584420 Ti\n0.146657 0.902353 0.588683 Ti\n0.853343 0.097647 0.411317 Ti\n0.351981 0.098425 0.415580 Ti\n0.048969 0.835029 0.188896 Ti\n0.545661 0.835026 0.188962 Ti\n0.727330 0.225469 0.909571 O\n0.227070 0.229381 0.908333 O\n0.976032 0.877440 0.915717 O\n0.481871 0.877440 0.915701 O\n0.938190 0.401705 0.760845 O\n0.442090 0.401908 0.760859 O\n0.182315 0.014604 0.729464 O\n0.682611 0.009421 0.730469 O\n0.897030 0.713172 0.591606 O\n0.398354 0.713583 0.590409 O\n0.889927 0.112977 0.562649 O\n0.391342 0.115315 0.563253 O\n0.110073 0.887023 0.437351 O\n0.608658 0.884685 0.436747 O\n0.601646 0.286417 0.409591 O\n0.102970 0.286828 0.408394 O\n0.317389 0.990579 0.269531 O\n0.817685 0.985396 0.270536 O\n0.061810 0.598295 0.239155 O\n0.557910 0.598092 0.239141 O\n0.023968 0.122560 0.084283 O\n0.518129 0.122560 0.084299 O\n0.772930 0.770619 0.091667 O\n0.272670 0.774531 0.090429 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 3.4045763694708375,
"density_atomic": 0.08227983914789488,
"volume": 510.4531126331761,
"volume_molar": 7.319096418231239,
"formula_full": "Na8 Ti10 O24",
"formula_reduced": "Na4Ti5O12",
"formula_anonymous": "A4B5C12",
"energy": -338.60592273000003,
"energy_per_atom": -8.062045779285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.11792273,
"band_gap": 2.58,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.73e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.752000Z",
"spacegroup": 2
},
{
"id": "mp-1346536",
"created_at": "2022-09-04T14:46:10.185071Z",
"structure_string": "Tl8 Sn10 S24\n1.0\n7.503992 0.000000 0.000000\n-3.687177 9.160628 0.000000\n-0.036952 -4.859672 16.674093\nTl Sn S\n8 10 24\ndirect\n0.312608 0.059645 0.701983 Tl\n0.687392 0.940355 0.298017 Tl\n0.101407 0.607880 0.854664 Tl\n0.898593 0.392120 0.145336 Tl\n0.417406 0.540221 0.612654 Tl\n0.582594 0.459779 0.387346 Tl\n0.624624 0.660579 0.856832 Tl\n0.375376 0.339421 0.143168 Tl\n0.683147 0.991872 0.582497 Sn\n0.316853 0.008128 0.417503 Sn\n0.017771 0.726346 0.597244 Sn\n0.982229 0.273654 0.402756 Sn\n0.884462 0.301812 0.729986 Sn\n0.115538 0.698188 0.270014 Sn\n0.687589 0.179848 0.947510 Sn\n0.312411 0.820152 0.052490 Sn\n0.184713 0.177198 0.942123 Sn\n0.815287 0.822802 0.057877 Sn\n0.471583 0.154180 0.521906 S\n0.528417 0.845820 0.478094 S\n0.012132 0.162002 0.545553 S\n0.987868 0.837998 0.454447 S\n0.730512 0.041139 0.721501 S\n0.269488 0.958861 0.278499 S\n0.330362 0.770470 0.672821 S\n0.669638 0.229530 0.327179 S\n0.881979 0.458793 0.592704 S\n0.118021 0.541207 0.407296 S\n0.810437 0.768843 0.670682 S\n0.189563 0.231157 0.329318 S\n0.210461 0.354168 0.798137 S\n0.789539 0.645832 0.201863 S\n0.337429 0.006246 0.908014 S\n0.662571 0.993754 0.091986 S\n0.693425 0.360549 0.803253 S\n0.306575 0.639451 0.196747 S\n0.961895 0.671624 0.007984 S\n0.038105 0.328376 0.992016 S\n0.469958 0.661919 0.016852 S\n0.530042 0.338081 0.983148 S\n0.170354 0.994430 0.087592 S\n0.829646 0.005570 0.912408 S\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Tl",
"Sn",
"S"
],
"chemical_system": "S-Sn-Tl",
"density": 5.203463530441292,
"density_atomic": 0.03664286825656509,
"volume": 1146.198482769566,
"volume_molar": 16.434687147944672,
"formula_full": "Tl8 Sn10 S24",
"formula_reduced": "Tl4Sn5S12",
"formula_anonymous": "A4B5C12",
"energy": -158.65577229000002,
"energy_per_atom": -3.7775183878571434,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.58377229,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.424000Z",
"spacegroup": 2
},
{
"id": "mp-29303",
"created_at": "2022-09-04T14:41:25.767437Z",
"structure_string": "Tl8 Sn10 S24\n1.0\n7.503959 0.006235 -0.021654\n-3.701798 8.798859 -2.527678\n0.013208 -0.049132 17.367803\nTl Sn S\n8 10 24\ndirect\n0.312608 0.761628 0.701983 Tl\n0.687392 0.238372 0.298017 Tl\n0.101407 0.462544 0.854664 Tl\n0.898593 0.537456 0.145336 Tl\n0.417406 0.152875 0.612654 Tl\n0.582594 0.847125 0.387346 Tl\n0.624624 0.517411 0.856832 Tl\n0.375376 0.482589 0.143168 Tl\n0.683147 0.574369 0.582497 Sn\n0.316853 0.425631 0.417503 Sn\n0.017771 0.323590 0.597244 Sn\n0.982229 0.676410 0.402756 Sn\n0.884462 0.031798 0.729986 Sn\n0.115538 0.968202 0.270014 Sn\n0.687589 0.127358 0.947510 Sn\n0.312411 0.872642 0.052490 Sn\n0.184713 0.119321 0.942123 Sn\n0.815287 0.880679 0.057877 Sn\n0.471583 0.676086 0.521906 S\n0.528417 0.323914 0.478094 S\n0.012132 0.707556 0.545553 S\n0.987868 0.292444 0.454447 S\n0.730512 0.762640 0.721501 S\n0.269488 0.237360 0.278499 S\n0.330362 0.443291 0.672821 S\n0.669638 0.556709 0.327179 S\n0.881979 0.051497 0.592704 S\n0.118021 0.948503 0.407296 S\n0.810437 0.439525 0.670682 S\n0.189563 0.560475 0.329318 S\n0.210461 0.152304 0.798137 S\n0.789539 0.847696 0.201863 S\n0.337429 0.914260 0.908014 S\n0.662571 0.085740 0.091986 S\n0.693425 0.163802 0.803253 S\n0.306575 0.836198 0.196747 S\n0.961895 0.679608 0.007984 S\n0.038105 0.320392 0.992016 S\n0.469958 0.678771 0.016852 S\n0.530042 0.321229 0.983148 S\n0.170354 0.082022 0.087592 S\n0.829646 0.917978 0.912408 S\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Tl",
"Sn",
"S"
],
"chemical_system": "S-Sn-Tl",
"density": 5.2034625876571665,
"density_atomic": 0.03664286161746513,
"volume": 1146.1986904423832,
"volume_molar": 16.434690125646902,
"formula_full": "Tl8 Sn10 S24",
"formula_reduced": "Tl4Sn5S12",
"formula_anonymous": "A4B5C12",
"energy": -186.14799943,
"energy_per_atom": -4.43209522452381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.07599943,
"band_gap": 1.2765,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001954,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.017000Z",
"spacegroup": 2
},
{
"id": "mp-759802",
"created_at": "2022-09-04T14:47:54.945523Z",
"structure_string": "Li8 Co10 O24\n1.0\n8.426347 0.000000 0.000000\n0.000000 4.912856 0.000000\n0.000000 1.638873 9.831417\nLi Co O\n8 10 24\ndirect\n0.246830 0.259446 0.999158 Li\n0.395052 0.011864 0.234751 Li\n0.746369 0.995296 0.233727 Li\n0.246369 0.004704 0.766273 Li\n0.895052 0.988136 0.765249 Li\n0.746830 0.740554 0.000842 Li\n0.921510 0.506965 0.235734 Li\n0.421510 0.493035 0.764266 Li\n0.415752 0.248433 0.496931 Co\n0.082046 0.251559 0.498323 Co\n0.747133 0.251487 0.500621 Co\n0.923536 0.244540 0.997171 Co\n0.584583 0.253698 0.999157 Co\n0.915752 0.751567 0.503069 Co\n0.582046 0.748441 0.501677 Co\n0.247133 0.748513 0.499379 Co\n0.423536 0.755460 0.002829 Co\n0.084583 0.746302 0.000843 Co\n0.909826 0.119660 0.400251 O\n0.251098 0.109582 0.399757 O\n0.581813 0.109516 0.399592 O\n0.759536 0.149848 0.898699 O\n0.081813 0.890484 0.600408 O\n0.751098 0.890418 0.600243 O\n0.409826 0.880340 0.599749 O\n0.071140 0.097997 0.889480 O\n0.436178 0.109155 0.893015 O\n0.936178 0.890845 0.106985 O\n0.571140 0.902003 0.110520 O\n0.259536 0.850152 0.101301 O\n0.414004 0.616147 0.401952 O\n0.754440 0.621583 0.399651 O\n0.079816 0.617698 0.403304 O\n0.257601 0.647449 0.893570 O\n0.579816 0.382302 0.596696 O\n0.254440 0.378417 0.600349 O\n0.914004 0.383853 0.598048 O\n0.566874 0.612191 0.897297 O\n0.938430 0.612033 0.898134 O\n0.438430 0.387967 0.101866 O\n0.066874 0.387809 0.102703 O\n0.757601 0.352551 0.106430 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.197684459528205,
"density_atomic": 0.103195271727941,
"volume": 406.9953913269084,
"volume_molar": 5.835675083909347,
"formula_full": "Li8 Co10 O24",
"formula_reduced": "Li4Co5O12",
"formula_anonymous": "A4B5C12",
"energy": -266.34155069,
"energy_per_atom": -6.341465492619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.47355069,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.868000Z",
"spacegroup": 4
},
{
"id": "mp-28623",
"created_at": "2022-09-04T14:48:20.563447Z",
"structure_string": "Li8 Ge10 O24\n1.0\n5.205547 0.000000 0.000000\n1.793662 9.130859 0.000000\n2.069643 2.498646 9.194868\nLi Ge O\n8 10 24\ndirect\n0.687950 0.231775 0.443969 Li\n0.312050 0.768225 0.556031 Li\n0.272953 0.906471 0.022945 Li\n0.727047 0.093529 0.977055 Li\n0.861425 0.593113 0.594661 Li\n0.138575 0.406887 0.405339 Li\n0.348807 0.576262 0.112333 Li\n0.651193 0.423738 0.887667 Li\n0.882742 0.405674 0.148478 Ge\n0.117258 0.594326 0.851522 Ge\n0.740226 0.903620 0.732482 Ge\n0.259774 0.096380 0.267518 Ge\n0.591564 0.578686 0.354690 Ge\n0.408436 0.421314 0.645310 Ge\n0.806972 0.900309 0.317144 Ge\n0.193028 0.099691 0.682856 Ge\n0.811498 0.744929 0.065118 Ge\n0.188502 0.255071 0.934882 Ge\n0.091372 0.935714 0.371413 O\n0.908628 0.064286 0.628587 O\n0.266951 0.567002 0.483776 O\n0.733049 0.432998 0.516224 O\n0.319091 0.263142 0.568620 O\n0.680909 0.736858 0.431380 O\n0.443269 0.580326 0.729879 O\n0.556731 0.419674 0.270121 O\n0.050711 0.432454 0.775198 O\n0.949289 0.567546 0.224802 O\n0.950296 0.740656 0.697986 O\n0.049704 0.259344 0.302014 O\n0.511633 0.271747 0.811265 O\n0.488367 0.728253 0.188735 O\n0.233189 0.422745 0.013313 O\n0.766811 0.577255 0.986687 O\n0.148570 0.731642 0.951235 O\n0.851430 0.268358 0.048765 O\n0.439419 0.937920 0.660642 O\n0.560581 0.062080 0.339358 O\n0.102686 0.101211 0.867124 O\n0.897314 0.898789 0.132876 O\n0.345797 0.099691 0.081920 O\n0.654203 0.900309 0.918080 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Li",
"Ge",
"O"
],
"chemical_system": "Ge-Li-O",
"density": 4.429879963899755,
"density_atomic": 0.09610053004549748,
"volume": 437.0423345231881,
"volume_molar": 6.266501087089634,
"formula_full": "Li8 Ge10 O24",
"formula_reduced": "Li4Ge5O12",
"formula_anonymous": "A4B5C12",
"energy": -273.64889713,
"energy_per_atom": -6.515449931666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.16089713,
"band_gap": 2.7941000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031939,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.354000Z",
"spacegroup": 2
}
]
}