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=-nelements&page=1712",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=1710",
"results": [
{
"id": "mp-1197642",
"created_at": "2022-09-04T14:42:28.802702Z",
"structure_string": "Ag24 Sn12 S40 N8\n1.0\n6.615763 0.000000 0.000000\n0.000000 13.912224 0.000000\n0.000000 0.000000 22.730634\nAg Sn S N\n24 12 40 8\ndirect\n0.020733 0.798171 0.082723 Ag\n0.479267 0.298171 0.417277 Ag\n0.479267 0.201829 0.582723 Ag\n0.020733 0.701829 0.917277 Ag\n0.979267 0.201829 0.917277 Ag\n0.520733 0.701829 0.582723 Ag\n0.520733 0.798171 0.417277 Ag\n0.979267 0.298171 0.082723 Ag\n0.455159 0.517249 0.109434 Ag\n0.044841 0.017249 0.390566 Ag\n0.044841 0.482751 0.609434 Ag\n0.455159 0.982751 0.890566 Ag\n0.544841 0.482751 0.890566 Ag\n0.955159 0.982751 0.609434 Ag\n0.955159 0.517249 0.390566 Ag\n0.544841 0.017249 0.109434 Ag\n0.914151 0.908454 0.968421 Ag\n0.585849 0.408454 0.531579 Ag\n0.585849 0.091546 0.468421 Ag\n0.914151 0.591546 0.031579 Ag\n0.085849 0.091546 0.031579 Ag\n0.414151 0.591546 0.468421 Ag\n0.414151 0.908454 0.531579 Ag\n0.085849 0.408454 0.968421 Ag\n0.941691 0.551948 0.196680 Sn\n0.558309 0.051948 0.303320 Sn\n0.558309 0.448052 0.696680 Sn\n0.941691 0.948052 0.803320 Sn\n0.058309 0.448052 0.803320 Sn\n0.441691 0.948052 0.696680 Sn\n0.441691 0.551948 0.303320 Sn\n0.058309 0.051948 0.196680 Sn\n0.473032 0.750000 0.000000 Sn\n0.026968 0.250000 0.500000 Sn\n0.526968 0.250000 0.000000 Sn\n0.973032 0.750000 0.500000 Sn\n0.688992 0.864304 0.052791 S\n0.811008 0.364304 0.447209 S\n0.811008 0.135696 0.552791 S\n0.688992 0.635696 0.947209 S\n0.311008 0.135696 0.947209 S\n0.188992 0.635696 0.552791 S\n0.188992 0.864304 0.447209 S\n0.311008 0.364304 0.052791 S\n0.253291 0.660591 0.068057 S\n0.246709 0.160591 0.431943 S\n0.246709 0.339409 0.568057 S\n0.253291 0.839409 0.931943 S\n0.746709 0.339409 0.931943 S\n0.753291 0.839409 0.568057 S\n0.753291 0.660591 0.431943 S\n0.746709 0.160591 0.068057 S\n0.877008 0.744931 0.220780 S\n0.622992 0.244931 0.279220 S\n0.622992 0.255069 0.720780 S\n0.877008 0.755069 0.779220 S\n0.122992 0.255069 0.779220 S\n0.377008 0.755069 0.720780 S\n0.377008 0.744931 0.279220 S\n0.122992 0.244931 0.220780 S\n0.785839 0.484522 0.289191 S\n0.714161 0.984522 0.210809 S\n0.714161 0.515478 0.789191 S\n0.785839 0.015478 0.710809 S\n0.214161 0.515478 0.710809 S\n0.285839 0.015478 0.789191 S\n0.285839 0.484522 0.210809 S\n0.214161 0.984522 0.289191 S\n0.820628 0.468047 0.109005 S\n0.679372 0.968047 0.390995 S\n0.679372 0.531953 0.609005 S\n0.820628 0.031953 0.890995 S\n0.179372 0.531953 0.890995 S\n0.320628 0.031953 0.609005 S\n0.320628 0.468047 0.390995 S\n0.179372 0.968047 0.109005 S\n0.979561 0.762126 0.278489 N\n0.520439 0.262126 0.221511 N\n0.520439 0.237874 0.778489 N\n0.979561 0.737874 0.721511 N\n0.020439 0.237874 0.721511 N\n0.479561 0.737874 0.778489 N\n0.479561 0.762126 0.221511 N\n0.020439 0.262126 0.278489 N\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Ag",
"Sn",
"S",
"N"
],
"chemical_system": "Ag-N-S-Sn",
"density": 4.2923839859694,
"density_atomic": 0.04015052574134267,
"volume": 2092.1270257117926,
"volume_molar": 14.998908853138756,
"formula_full": "Ag24 Sn12 S40 N8",
"formula_reduced": "Ag6Sn3(S5N)2",
"formula_anonymous": "A2B3C6D10",
"energy": -345.4376197,
"energy_per_atom": -4.1123526154761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.5496197,
"band_gap": 0.0270000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0900294,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.689000Z",
"spacegroup": 60
},
{
"id": "mp-1197802",
"created_at": "2022-09-04T14:42:38.380790Z",
"structure_string": "Se8 S32 N16 O60\n1.0\n0.000000 9.663223 -0.000000\n0.000000 -0.000000 13.389057\n21.864916 0.000000 0.000000\nSe S N O\n8 32 16 60\ndirect\n0.008990 0.672408 0.096591 Se\n0.491010 0.172408 0.403409 Se\n0.491010 0.327592 0.596591 Se\n0.008990 0.827592 0.903409 Se\n0.991010 0.327592 0.903409 Se\n0.508990 0.827592 0.596591 Se\n0.508990 0.672408 0.403409 Se\n0.991010 0.172408 0.096591 Se\n0.969263 0.517704 0.082039 S\n0.530737 0.017704 0.417961 S\n0.530737 0.482296 0.582039 S\n0.969263 0.982296 0.917961 S\n0.030737 0.482296 0.917961 S\n0.469263 0.982296 0.582039 S\n0.469263 0.517704 0.417961 S\n0.030737 0.017704 0.082039 S\n0.834821 0.756951 0.112611 S\n0.665179 0.256951 0.387389 S\n0.665179 0.243049 0.612611 S\n0.834821 0.743049 0.887389 S\n0.165179 0.243049 0.887389 S\n0.334821 0.743049 0.612611 S\n0.334821 0.756951 0.387389 S\n0.165179 0.256951 0.112611 S\n0.736726 0.478059 0.048533 S\n0.763274 0.978059 0.451467 S\n0.763274 0.521941 0.548533 S\n0.736726 0.021941 0.951467 S\n0.263274 0.521941 0.951467 S\n0.236726 0.021941 0.548533 S\n0.236726 0.478059 0.451467 S\n0.263274 0.978059 0.048533 S\n0.056790 0.755600 0.250832 S\n0.443210 0.255600 0.249168 S\n0.443210 0.244400 0.750832 S\n0.056790 0.744400 0.749168 S\n0.943210 0.244400 0.749168 S\n0.556790 0.744400 0.750832 S\n0.556790 0.755600 0.249168 S\n0.943210 0.255600 0.250832 S\n0.740092 0.003624 0.260803 N\n0.759908 0.503624 0.239197 N\n0.759908 0.996376 0.760803 N\n0.740092 0.496376 0.739197 N\n0.259908 0.996376 0.739197 N\n0.240092 0.496376 0.760803 N\n0.240092 0.003624 0.239197 N\n0.259908 0.503624 0.260803 N\n0.965573 0.728818 0.446649 N\n0.534427 0.228818 0.053351 N\n0.534427 0.271182 0.946649 N\n0.965573 0.771182 0.553351 N\n0.034427 0.271182 0.553351 N\n0.465573 0.771182 0.946649 N\n0.465573 0.728818 0.053351 N\n0.034427 0.228818 0.446649 N\n0.721754 0.554103 0.001784 O\n0.778246 0.054103 0.498216 O\n0.778246 0.445897 0.501784 O\n0.721754 0.945897 0.998216 O\n0.278246 0.445897 0.998216 O\n0.221754 0.945897 0.501784 O\n0.221754 0.554103 0.498216 O\n0.278246 0.054103 0.001784 O\n0.653755 0.485917 0.102947 O\n0.846245 0.985917 0.397053 O\n0.846245 0.514083 0.602947 O\n0.653755 0.014083 0.897053 O\n0.346245 0.514083 0.897053 O\n0.153755 0.014083 0.602947 O\n0.153755 0.485917 0.397053 O\n0.346245 0.985917 0.102947 O\n0.782713 0.379543 0.029265 O\n0.717287 0.879543 0.470735 O\n0.717287 0.620457 0.529265 O\n0.782713 0.120457 0.970735 O\n0.217287 0.620457 0.970735 O\n0.282713 0.120457 0.529265 O\n0.282713 0.379543 0.470735 O\n0.217287 0.879543 0.029265 O\n0.169501 0.770261 0.208571 O\n0.330499 0.270261 0.291429 O\n0.330499 0.229739 0.708571 O\n0.169501 0.729739 0.791429 O\n0.830499 0.229739 0.791429 O\n0.669501 0.729739 0.708571 O\n0.669501 0.770261 0.291429 O\n0.830499 0.270261 0.208571 O\n0.013742 0.655562 0.265160 O\n0.486258 0.155562 0.234840 O\n0.486258 0.344438 0.765160 O\n0.013742 0.844438 0.734840 O\n0.986258 0.344438 0.734840 O\n0.513742 0.844438 0.765160 O\n0.513742 0.655562 0.234840 O\n0.986258 0.155562 0.265160 O\n0.988212 0.840276 0.277073 O\n0.511788 0.340276 0.222927 O\n0.511788 0.159724 0.777073 O\n0.988212 0.659724 0.722927 O\n0.011788 0.159724 0.722927 O\n0.488212 0.659724 0.777073 O\n0.488212 0.840276 0.222927 O\n0.011788 0.340276 0.277073 O\n0.652112 0.989595 0.111431 O\n0.847888 0.489595 0.388569 O\n0.847888 0.010405 0.611431 O\n0.652112 0.510405 0.888569 O\n0.347888 0.010405 0.888569 O\n0.152112 0.510405 0.611431 O\n0.152112 0.989595 0.388569 O\n0.347888 0.489595 0.111431 O\n0.466314 0.750000 0.000000 O\n0.033686 0.250000 0.500000 O\n0.533686 0.250000 0.000000 O\n0.966314 0.750000 0.500000 O\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Se",
"S",
"N",
"O"
],
"chemical_system": "N-O-S-Se",
"density": 1.6681210772224198,
"density_atomic": 0.041005129104305205,
"volume": 2828.9143951950377,
"volume_molar": 14.68631093608171,
"formula_full": "Se8 S32 N16 O60",
"formula_reduced": "Se2S8N4O15",
"formula_anonymous": "A2B4C8D15",
"energy": -604.10756272,
"energy_per_atom": -5.207823816551724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -562.88756272,
"band_gap": 0.3262999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0148183,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.069000Z",
"spacegroup": 60
},
{
"id": "mp-758384",
"created_at": "2022-09-04T14:42:22.621626Z",
"structure_string": "Li10 V2 O8 F2\n1.0\n4.504849 2.896302 0.000000\n-4.504849 2.896302 0.000000\n0.000000 1.850704 8.759722\nLi V O F\n10 2 8 2\ndirect\n0.709196 0.034142 0.561894 Li\n0.556333 0.792100 0.945308 Li\n0.677135 0.338638 0.747249 Li\n0.034142 0.709196 0.061894 Li\n0.792100 0.556333 0.445308 Li\n0.202113 0.438051 0.556684 Li\n0.968940 0.281679 0.933962 Li\n0.338638 0.677135 0.247249 Li\n0.438051 0.202113 0.056684 Li\n0.281679 0.968940 0.433962 Li\n0.135857 0.951290 0.729898 V\n0.951290 0.135857 0.229898 V\n0.306024 0.985643 0.893433 O\n0.438082 0.215841 0.583394 O\n0.985643 0.306024 0.393433 O\n0.215841 0.438082 0.083394 O\n0.878699 0.098739 0.753712 O\n0.098739 0.878699 0.253712 O\n0.011097 0.684717 0.613218 O\n0.684717 0.011097 0.113218 O\n0.764193 0.531493 0.931248 F\n0.531493 0.764193 0.431248 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.450201105190697,
"density_atomic": 0.09624502268388781,
"volume": 228.58324915417134,
"volume_molar": 6.257093189929867,
"formula_full": "Li10 V2 O8 F2",
"formula_reduced": "Li5VO4F",
"formula_anonymous": "ABC4D5",
"energy": -134.68416238,
"energy_per_atom": -6.122007380909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.86416238,
"band_gap": 1.1479,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9995416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.876000Z",
"spacegroup": 9
},
{
"id": "mp-982662",
"created_at": "2022-09-04T14:42:28.843077Z",
"structure_string": "Eu4 Mg2 Si4 O14\n1.0\n8.064094 0.000000 0.000000\n0.000000 8.064094 0.000000\n0.000000 0.000000 5.218223\nEu Mg Si O\n4 2 4 14\ndirect\n0.334529 0.834529 0.490942 Eu\n0.665471 0.165471 0.490942 Eu\n0.165471 0.334529 0.509058 Eu\n0.834529 0.665471 0.509058 Eu\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.139401 0.639401 0.058450 Si\n0.860599 0.360599 0.058450 Si\n0.360599 0.139401 0.941550 Si\n0.639401 0.860599 0.941550 Si\n0.000000 0.500000 0.165063 O\n0.079468 0.810913 0.201810 O\n0.310913 0.579468 0.201810 O\n0.689087 0.420532 0.201810 O\n0.920532 0.189087 0.201810 O\n0.358097 0.141903 0.252334 O\n0.641903 0.858097 0.252334 O\n0.141903 0.641903 0.747666 O\n0.858097 0.358097 0.747666 O\n0.189087 0.079468 0.798190 O\n0.420532 0.310913 0.798190 O\n0.579468 0.689087 0.798190 O\n0.810913 0.920532 0.798190 O\n0.500000 0.000000 0.834937 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Eu",
"Mg",
"Si",
"O"
],
"chemical_system": "Eu-Mg-O-Si",
"density": 4.858216819715106,
"density_atomic": 0.07072573085090153,
"volume": 339.3390172325674,
"volume_molar": 8.514780529727444,
"formula_full": "Eu4 Mg2 Si4 O14",
"formula_reduced": "Eu2MgSi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -215.59149751,
"energy_per_atom": -8.982979062916668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.97349751,
"band_gap": 0.0118,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0031208,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.331000Z",
"spacegroup": 113
},
{
"id": "mp-756845",
"created_at": "2022-09-04T14:42:21.961813Z",
"structure_string": "Li4 Cr5 Fe1 O12\n1.0\n4.467419 2.568912 0.000000\n-4.467419 2.568912 0.000000\n0.000000 0.033326 10.136343\nLi Cr Fe O\n4 5 1 12\ndirect\n0.850660 0.347292 0.249717 Li\n0.652708 0.149340 0.750283 Li\n0.347292 0.850660 0.249717 Li\n0.149340 0.652708 0.750283 Li\n0.834691 0.165309 0.500000 Cr\n0.334815 0.665185 0.000000 Cr\n0.665185 0.334815 0.000000 Cr\n0.165309 0.834691 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Fe\n0.990615 0.336906 0.892914 O\n0.663094 0.009385 0.107086 O\n0.835161 0.491960 0.605381 O\n0.491960 0.835161 0.605381 O\n0.508040 0.164839 0.394619 O\n0.830252 0.830252 0.406666 O\n0.164839 0.508040 0.394619 O\n0.336906 0.990615 0.892914 O\n0.676253 0.676253 0.903771 O\n0.009385 0.663094 0.107086 O\n0.323747 0.323747 0.096229 O\n0.169748 0.169748 0.593334 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 3.8225933973301065,
"density_atomic": 0.0945595665368933,
"volume": 232.6575808849176,
"volume_molar": 6.368621368045724,
"formula_full": "Li4 Cr5 Fe1 O12",
"formula_reduced": "Li4Cr5FeO12",
"formula_anonymous": "AB4C5D12",
"energy": -170.94452783,
"energy_per_atom": -7.770205810454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.44952783,
"band_gap": 0.0213999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0099485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.278000Z",
"spacegroup": 12
},
{
"id": "mp-1198493",
"created_at": "2022-09-04T14:42:28.855273Z",
"structure_string": "Ca4 Al4 Si6 O24\n1.0\n4.673596 0.000000 0.000000\n0.000000 5.544286 0.000000\n0.000000 0.000000 18.732200\nCa Al Si O\n4 4 6 24\ndirect\n0.009812 0.240992 0.351364 Ca\n0.009812 0.759008 0.648636 Ca\n0.009812 0.240992 0.148636 Ca\n0.009812 0.759008 0.851364 Ca\n0.202846 0.000000 0.500000 Al\n0.202846 0.000000 0.000000 Al\n0.014185 0.738965 0.250000 Al\n0.014185 0.261035 0.750000 Al\n0.819519 0.500000 0.500000 Si\n0.819519 0.500000 0.000000 Si\n0.507766 0.751131 0.369233 Si\n0.507766 0.248869 0.630767 Si\n0.507766 0.751131 0.130767 Si\n0.507766 0.248869 0.869233 Si\n0.003993 0.261192 0.480361 O\n0.003993 0.738808 0.519639 O\n0.003993 0.261192 0.019639 O\n0.003993 0.738808 0.980361 O\n0.636855 0.541705 0.425907 O\n0.636855 0.458295 0.574093 O\n0.636855 0.541705 0.074093 O\n0.636855 0.458295 0.925907 O\n0.373863 0.972553 0.417297 O\n0.373863 0.027447 0.582703 O\n0.373863 0.972553 0.082703 O\n0.373863 0.027447 0.917297 O\n0.260537 0.610126 0.324332 O\n0.260537 0.389874 0.675668 O\n0.260537 0.610126 0.175668 O\n0.260537 0.389874 0.824332 O\n0.769418 0.867519 0.323547 O\n0.769418 0.132481 0.676453 O\n0.769418 0.867519 0.176453 O\n0.769418 0.132481 0.823547 O\n0.186011 0.049199 0.250000 O\n0.186011 0.950801 0.750000 O\n0.832952 0.433765 0.250000 O\n0.832952 0.566235 0.750000 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 2.807807960221171,
"density_atomic": 0.0782885081958824,
"volume": 485.38413715742024,
"volume_molar": 7.692241043771397,
"formula_full": "Ca4 Al4 Si6 O24",
"formula_reduced": "Ca2Al2(SiO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -293.04950214,
"energy_per_atom": -7.711829003684211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.56150214,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999751,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.684000Z",
"spacegroup": 28
},
{
"id": "mp-1218454",
"created_at": "2022-09-04T14:42:38.362711Z",
"structure_string": "Sr1 Ca3 Hf4 O12\n1.0\n8.085160 0.000000 0.000000\n0.000000 5.646769 0.000000\n0.000000 0.002588 5.791701\nSr Ca Hf O\n1 3 4 12\ndirect\n0.500000 0.488650 0.541333 Sr\n0.500000 0.012377 0.045383 Ca\n0.000000 0.511701 0.454798 Ca\n0.000000 0.989523 0.956325 Ca\n0.247578 0.000344 0.500002 Hf\n0.751991 0.499349 0.000162 Hf\n0.752422 0.000344 0.500002 Hf\n0.248009 0.499349 0.000162 Hf\n0.500000 0.599294 0.979397 O\n0.500000 0.920734 0.466334 O\n0.000000 0.401853 0.031021 O\n0.000000 0.101315 0.534040 O\n0.300294 0.201477 0.796553 O\n0.705426 0.289813 0.288027 O\n0.803908 0.793552 0.206848 O\n0.196230 0.702741 0.704094 O\n0.196092 0.793552 0.206848 O\n0.803770 0.702741 0.704094 O\n0.699706 0.201477 0.796553 O\n0.294574 0.289813 0.288027 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Hf",
"O"
],
"chemical_system": "Ca-Hf-O-Sr",
"density": 6.994621022878483,
"density_atomic": 0.07563716144880075,
"volume": 264.4202878176241,
"volume_molar": 7.961880965187228,
"formula_full": "Sr1 Ca3 Hf4 O12",
"formula_reduced": "SrCa3Hf4O12",
"formula_anonymous": "AB3C4D12",
"energy": -183.1396893,
"energy_per_atom": -9.156984464999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.89568929999996,
"band_gap": 4.44,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.87e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.870000Z",
"spacegroup": 6
},
{
"id": "mp-771704",
"created_at": "2022-09-04T14:42:29.452158Z",
"structure_string": "Li4 Cr6 Sb2 O16\n1.0\n-2.986647 5.162375 0.001643\n0.002774 0.004660 9.665740\n2.977414 5.157045 0.003370\nLi Cr Sb O\n4 6 2 16\ndirect\n0.333357 0.903974 0.333395 Li\n0.666657 0.403987 0.666747 Li\n0.000069 0.990722 0.999973 Li\n0.999928 0.490736 0.000052 Li\n0.171036 0.213835 0.657985 Cr\n0.830192 0.713974 0.340802 Cr\n0.340630 0.713985 0.830213 Cr\n0.659366 0.213955 0.170932 Cr\n0.169943 0.213998 0.170832 Cr\n0.829134 0.713893 0.829067 Cr\n0.333444 0.487824 0.333442 Sb\n0.666550 0.987835 0.666893 Sb\n0.334070 0.107110 0.332304 O\n0.665933 0.607154 0.666397 O\n0.999878 0.305805 0.999914 O\n0.000134 0.805830 0.999808 O\n0.668932 0.595140 0.165328 O\n0.165437 0.595132 0.165486 O\n0.834555 0.095108 0.330897 O\n0.165301 0.595260 0.669036 O\n0.834725 0.095242 0.834336 O\n0.331038 0.095114 0.834267 O\n0.481075 0.343069 0.037539 O\n0.481476 0.343924 0.482028 O\n0.036665 0.344061 0.481771 O\n0.963327 0.844104 0.518431 O\n0.518904 0.843108 0.518618 O\n0.518540 0.843960 0.963504 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Sb",
"O"
],
"chemical_system": "Cr-Li-O-Sb",
"density": 4.6853169112913955,
"density_atomic": 0.09413606450670495,
"volume": 297.4417949882074,
"volume_molar": 6.397272704735884,
"formula_full": "Li4 Cr6 Sb2 O16",
"formula_reduced": "Li2Cr3SbO8",
"formula_anonymous": "AB2C3D8",
"energy": -217.89866657,
"energy_per_atom": -7.782095234642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.91266657,
"band_gap": 1.9309000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.71e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.640000Z",
"spacegroup": 186
},
{
"id": "mp-1218612",
"created_at": "2022-09-04T14:42:29.447355Z",
"structure_string": "Sr6 Co4 W2 O18\n1.0\n-2.792326 3.974928 8.394092\n2.792326 -3.974928 8.394092\n2.792326 3.974928 -8.394092\nSr Co W O\n6 4 2 18\ndirect\n0.235009 0.500000 0.735009 Sr\n0.919516 0.160307 0.759209 Sr\n0.598902 0.839693 0.759209 Sr\n0.764991 0.500000 0.264991 Sr\n0.401098 0.160307 0.240791 Sr\n0.080484 0.839693 0.240791 Sr\n0.500000 0.000000 0.500000 Co\n0.161604 0.661604 0.500000 Co\n0.838396 0.338396 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.667952 0.667952 0.000000 W\n0.332048 0.332048 0.000000 W\n0.264334 0.000000 0.264334 O\n0.908440 0.665224 0.243216 O\n0.577992 0.334776 0.243216 O\n0.586273 0.339348 0.753075 O\n0.250014 0.004761 0.754747 O\n0.919936 0.676816 0.756880 O\n0.413727 0.166802 0.753075 O\n0.080064 0.836944 0.756880 O\n0.749986 0.504733 0.754747 O\n0.735666 0.000000 0.735666 O\n0.422008 0.665224 0.756784 O\n0.091560 0.334776 0.756784 O\n0.413727 0.660652 0.246925 O\n0.080064 0.323184 0.243120 O\n0.749986 0.995239 0.245253 O\n0.586273 0.833198 0.246925 O\n0.250014 0.495267 0.245253 O\n0.919936 0.163056 0.243120 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Sr",
"Co",
"W",
"O"
],
"chemical_system": "Co-O-Sr-W",
"density": 6.314329324824422,
"density_atomic": 0.0804993089138932,
"volume": 372.6740068301675,
"volume_molar": 7.480984422414902,
"formula_full": "Sr6 Co4 W2 O18",
"formula_reduced": "Sr3Co2WO9",
"formula_anonymous": "AB2C3D9",
"energy": -224.39879149,
"energy_per_atom": -7.479959716333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.60479149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9994263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.284000Z",
"spacegroup": 71
},
{
"id": "mp-644295",
"created_at": "2022-09-04T14:42:38.333826Z",
"structure_string": "Ca2 Zr2 Ge2 O10\n1.0\n5.671784 0.000000 0.000000\n-1.721055 5.558918 0.000000\n-1.571739 -2.414629 6.972969\nCa Zr Ge O\n2 2 2 10\ndirect\n0.842403 0.176733 0.221824 Ca\n0.157597 0.823267 0.778176 Ca\n0.500000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.816297 0.175490 0.749475 Ge\n0.183703 0.824510 0.250525 Ge\n0.401856 0.575825 0.749707 O\n0.598144 0.424175 0.250293 O\n0.106949 0.246289 0.934152 O\n0.893051 0.753711 0.065848 O\n0.779275 0.876639 0.595687 O\n0.220725 0.123361 0.404313 O\n0.185044 0.606695 0.378030 O\n0.814956 0.393305 0.621970 O\n0.420818 0.834572 0.127119 O\n0.579182 0.165428 0.872881 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ca",
"Zr",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-O-Zr",
"density": 4.289201569440669,
"density_atomic": 0.07277668966393762,
"volume": 219.8506152709545,
"volume_molar": 8.274820945839334,
"formula_full": "Ca2 Zr2 Ge2 O10",
"formula_reduced": "CaZrGeO5",
"formula_anonymous": "ABCD5",
"energy": -130.04791705,
"energy_per_atom": -8.127994815625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.17791705,
"band_gap": 3.678,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001089,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.045000Z",
"spacegroup": 2
},
{
"id": "mp-1207114",
"created_at": "2022-09-04T14:42:28.922616Z",
"structure_string": "K2 Ta1 Nb1 O6\n1.0\n0.000000 4.044428 4.044428\n4.044428 0.000000 4.044428\n4.044428 4.044428 0.000000\nK Ta Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Nb\n0.749028 0.250972 0.250972 O\n0.250972 0.749028 0.749028 O\n0.250972 0.749028 0.250972 O\n0.749028 0.250972 0.749028 O\n0.250972 0.250972 0.749028 O\n0.749028 0.749028 0.250972 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Nb-O-Ta",
"density": 5.623045560699668,
"density_atomic": 0.07557857150633793,
"volume": 132.31263572058137,
"volume_molar": 7.96805316635945,
"formula_full": "K2 Ta1 Nb1 O6",
"formula_reduced": "K2TaNbO6",
"formula_anonymous": "ABC2D6",
"energy": -83.46772075000001,
"energy_per_atom": -8.346772075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.34572075,
"band_gap": 1.7028,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.992000Z",
"spacegroup": 225
},
{
"id": "mp-1227170",
"created_at": "2022-09-04T14:42:38.292977Z",
"structure_string": "Ca2 Nd2 Ga6 O14\n1.0\n7.974618 0.000000 0.000000\n0.000000 5.292600 0.000000\n0.000000 0.038666 7.994709\nCa Nd Ga O\n2 2 6 14\ndirect\n0.337125 0.486242 0.920267 Ca\n0.837125 0.513758 0.079733 Ca\n0.659460 0.485817 0.594864 Nd\n0.159460 0.514183 0.405136 Nd\n0.498971 0.000353 0.250685 Ga\n0.998971 0.999647 0.749315 Ga\n0.144164 0.037320 0.104869 Ga\n0.644164 0.962680 0.895131 Ga\n0.855948 0.035154 0.393344 Ga\n0.355948 0.964846 0.606656 Ga\n0.495423 0.794703 0.753134 O\n0.995423 0.205297 0.246866 O\n0.412484 0.781971 0.412284 O\n0.912484 0.218029 0.587716 O\n0.597379 0.794329 0.093683 O\n0.097379 0.205671 0.906317 O\n0.337147 0.217811 0.168118 O\n0.837147 0.782189 0.831882 O\n0.656132 0.206761 0.353003 O\n0.156132 0.793239 0.646997 O\n0.141988 0.694152 0.121439 O\n0.641988 0.305848 0.878561 O\n0.863780 0.691176 0.400493 O\n0.363780 0.308824 0.599507 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Nd",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Nd-O",
"density": 4.975143048552831,
"density_atomic": 0.07112620221191511,
"volume": 337.428391417467,
"volume_molar": 8.466838623068176,
"formula_full": "Ca2 Nd2 Ga6 O14",
"formula_reduced": "CaNdGa3O7",
"formula_anonymous": "ABC3D7",
"energy": -168.66054882,
"energy_per_atom": -7.0275228675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.04254882,
"band_gap": 3.231,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.620000Z",
"spacegroup": 4
}
]
}