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=1725",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=1723",
"results": [
{
"id": "mp-1228925",
"created_at": "2022-09-04T14:41:36.962050Z",
"structure_string": "Al1 Cd1 Sb1 Te1\n1.0\n7.584638 -2.258870 0.000000\n7.584638 2.258870 0.000000\n6.911898 0.000000 3.854205\nAl Cd Sb Te\n1 1 1 1\ndirect\n0.498666 0.498666 0.498666 Al\n0.003876 0.003876 0.003876 Cd\n0.129300 0.129300 0.129300 Sb\n0.618157 0.618157 0.618157 Te\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Al",
"Cd",
"Sb",
"Te"
],
"chemical_system": "Al-Cd-Sb-Te",
"density": 4.888002666771517,
"density_atomic": 0.030287894927434937,
"volume": 132.0659626422825,
"volume_molar": 19.882995415918167,
"formula_full": "Al1 Cd1 Sb1 Te1",
"formula_reduced": "AlCdSbTe",
"formula_anonymous": "ABCD",
"energy": -13.7015978,
"energy_per_atom": -3.42539945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.0875978,
"band_gap": 0.7791000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.329000Z",
"spacegroup": 160
},
{
"id": "mp-1046561",
"created_at": "2022-09-04T14:41:51.993394Z",
"structure_string": "Ti2 Zn2 P2 O10\n1.0\n5.323721 0.000000 0.000000\n-0.792388 5.389258 0.000000\n-1.939244 -2.283943 6.589601\nTi Zn P O\n2 2 2 10\ndirect\n0.500000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.196728 0.340254 0.753322 Zn\n0.803272 0.659746 0.246678 Zn\n0.837157 0.649670 0.748096 P\n0.162843 0.350330 0.251904 P\n0.638006 0.670372 0.870394 O\n0.807209 0.829942 0.617095 O\n0.361994 0.329628 0.129606 O\n0.192791 0.170058 0.382905 O\n0.199280 0.644501 0.383026 O\n0.864384 0.291562 0.109192 O\n0.800720 0.355499 0.616974 O\n0.135616 0.708438 0.890808 O\n0.592433 0.913767 0.250130 O\n0.407567 0.086233 0.749870 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ti",
"Zn",
"P",
"O"
],
"chemical_system": "O-P-Ti-Zn",
"density": 3.9391443208024426,
"density_atomic": 0.08462849182910298,
"volume": 189.061622796139,
"volume_molar": 7.1159731549523375,
"formula_full": "Ti2 Zn2 P2 O10",
"formula_reduced": "TiZnPO5",
"formula_anonymous": "ABCD5",
"energy": -120.79219625,
"energy_per_atom": -7.549512265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.92219625,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9942834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.466000Z",
"spacegroup": 2
},
{
"id": "mp-1221860",
"created_at": "2022-09-04T14:41:51.620957Z",
"structure_string": "Mn4 Si2 Ni4 Ge2\n1.0\n3.609009 0.000000 0.000000\n0.000000 5.922757 0.000000\n0.000000 0.000000 6.997122\nMn Si Ni Ge\n4 2 4 2\ndirect\n0.500000 0.464736 0.078961 Mn\n0.500000 0.964736 0.921039 Mn\n0.000000 0.528226 0.427369 Mn\n0.000000 0.028226 0.572631 Mn\n0.500000 0.742440 0.621791 Si\n0.500000 0.242440 0.378209 Si\n0.500000 0.360682 0.682103 Ni\n0.500000 0.860682 0.317897 Ni\n0.000000 0.647955 0.801208 Ni\n0.000000 0.147955 0.198792 Ni\n0.000000 0.255962 0.878140 Ge\n0.000000 0.755961 0.121860 Ge\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mn",
"Si",
"Ni",
"Ge"
],
"chemical_system": "Ge-Mn-Ni-Si",
"density": 7.282931716972802,
"density_atomic": 0.08023242522743326,
"volume": 149.56546515930233,
"volume_molar": 7.505869033534954,
"formula_full": "Mn4 Si2 Ni4 Ge2",
"formula_reduced": "Mn2SiNi2Ge",
"formula_anonymous": "ABC2D2",
"energy": -84.33305083,
"energy_per_atom": -7.027754235833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.33305083,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.7032148,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.644000Z",
"spacegroup": 26
},
{
"id": "mp-1031430",
"created_at": "2022-09-04T14:41:52.285560Z",
"structure_string": "Mg6 Ti1 Cr1 O8\n1.0\n8.900017 0.000000 0.000000\n-0.000000 4.253903 0.000000\n0.000000 0.000000 4.253903\nMg Ti Cr O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252085 0.000000 0.500000 Mg\n0.747915 -0.000000 0.500000 Mg\n0.252085 0.500000 0.000000 Mg\n0.747915 0.500000 -0.000000 Mg\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 Cr\n0.235603 -0.000000 -0.000000 O\n0.764397 0.000000 0.000000 O\n0.249245 0.500000 0.500000 O\n0.750755 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O-Ti",
"density": 3.852943109493265,
"density_atomic": 0.09934682248776419,
"volume": 161.05195515408258,
"volume_molar": 6.06173464756933,
"formula_full": "Mg6 Ti1 Cr1 O8",
"formula_reduced": "Mg6TiCrO8",
"formula_anonymous": "ABC6D8",
"energy": -110.70753905,
"energy_per_atom": -6.919221190625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.21253905,
"band_gap": 0.5172000000000008,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.536547,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.552000Z",
"spacegroup": 123
},
{
"id": "mp-1112493",
"created_at": "2022-09-04T14:41:36.988490Z",
"structure_string": "Cs2 Sc1 Tl1 Br6\n1.0\n0.000000 5.877665 5.877665\n5.877665 0.000000 5.877665\n5.877665 5.877665 0.000000\nCs Sc Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Tl\n0.773048 0.226952 0.226952 Br\n0.226952 0.226952 0.773048 Br\n0.226952 0.773048 0.773048 Br\n0.226952 0.773048 0.226952 Br\n0.773048 0.226952 0.773048 Br\n0.773048 0.773048 0.226952 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Sc",
"Tl",
"Br"
],
"chemical_system": "Br-Cs-Sc-Tl",
"density": 4.066696530546414,
"density_atomic": 0.02462382496644645,
"volume": 406.11074898503614,
"volume_molar": 24.45656094536915,
"formula_full": "Cs2 Sc1 Tl1 Br6",
"formula_reduced": "Cs2ScTlBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.71197115,
"energy_per_atom": -3.971197115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.50797115,
"band_gap": 3.1371,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.613000Z",
"spacegroup": 225
},
{
"id": "mp-645942",
"created_at": "2022-09-04T14:41:33.290555Z",
"structure_string": "Rb24 U8 W16 O84\n1.0\n10.358581 0.000000 0.000000\n-3.292736 13.025360 0.000000\n-2.177422 -3.301885 18.765147\nRb U W O\n24 8 16 84\ndirect\n0.701792 0.936599 0.651789 Rb\n0.197148 0.571994 0.471085 Rb\n0.909828 0.233848 0.047195 Rb\n0.440105 0.938304 0.899035 Rb\n0.353465 0.764811 0.692705 Rb\n0.267890 0.428705 0.005188 Rb\n0.522567 0.573565 0.263808 Rb\n0.298208 0.063401 0.348211 Rb\n0.477433 0.426435 0.736192 Rb\n0.196304 0.938532 0.144745 Rb\n0.045611 0.068165 0.599640 Rb\n0.559895 0.061696 0.100965 Rb\n0.803696 0.061468 0.855255 Rb\n0.407389 0.211211 0.543783 Rb\n0.802852 0.428006 0.528915 Rb\n0.646535 0.235189 0.307295 Rb\n0.045473 0.564927 0.766077 Rb\n0.145214 0.230926 0.806390 Rb\n0.732110 0.571295 0.994812 Rb\n0.954389 0.931835 0.400360 Rb\n0.090172 0.766152 0.952805 Rb\n0.592611 0.788789 0.456217 Rb\n0.854786 0.769074 0.193610 Rb\n0.954527 0.435073 0.233923 Rb\n0.778687 0.276665 0.703850 U\n0.221313 0.723335 0.296150 U\n0.741895 0.732258 0.792085 U\n0.560264 0.278834 0.909489 U\n0.941903 0.733825 0.602457 U\n0.439736 0.721166 0.090511 U\n0.258105 0.267742 0.207915 U\n0.058097 0.266175 0.397543 U\n0.226089 0.136265 0.992466 W\n0.434745 0.097719 0.727464 W\n0.276493 0.868378 0.511229 W\n0.565255 0.902281 0.272536 W\n0.773911 0.863735 0.007534 W\n0.449343 0.403484 0.405695 W\n0.723507 0.131622 0.488771 W\n0.866578 0.621763 0.383305 W\n0.053757 0.903984 0.769834 W\n0.946243 0.096016 0.230166 W\n0.133422 0.378237 0.616695 W\n0.389298 0.621025 0.874288 W\n0.108893 0.623567 0.115624 W\n0.550657 0.596516 0.594305 W\n0.610702 0.378975 0.125712 W\n0.891107 0.376433 0.884376 W\n0.440599 0.670027 0.560393 O\n0.550719 0.179199 0.679162 O\n0.520210 0.542388 0.427263 O\n0.719868 0.956341 0.331714 O\n0.403363 0.842380 0.067197 O\n0.290817 0.027911 0.011930 O\n0.959802 0.514798 0.906298 O\n0.849356 0.773326 0.699506 O\n0.332160 0.216053 0.938727 O\n0.724510 0.392905 0.687234 O\n0.100253 0.154076 0.433028 O\n0.091888 0.369232 0.520158 O\n0.716109 0.636909 0.566133 O\n0.770978 0.364134 0.955074 O\n0.040198 0.485202 0.093702 O\n0.558565 0.090577 0.436252 O\n0.702831 0.285921 0.147903 O\n0.596637 0.157620 0.932803 O\n0.287193 0.709729 0.177214 O\n0.771695 0.492711 0.341041 O\n0.890047 0.173272 0.303987 O\n0.714408 0.209961 0.573761 O\n0.109953 0.826728 0.696013 O\n0.449281 0.820801 0.320838 O\n0.218337 0.979669 0.492616 O\n0.587132 0.811226 0.196257 O\n0.412868 0.188774 0.803743 O\n0.479863 0.601980 0.112713 O\n0.772884 0.777658 0.923891 O\n0.441435 0.909423 0.563748 O\n0.197320 0.382914 0.200008 O\n0.505788 0.997180 0.755376 O\n0.333100 0.156244 0.212344 O\n0.960098 0.837826 0.835451 O\n0.056225 0.638659 0.209843 O\n0.980674 0.615425 0.627181 O\n0.709183 0.972089 0.988070 O\n0.578492 0.635254 0.691206 O\n0.006606 0.310615 0.923357 O\n0.280846 0.492280 0.844009 O\n0.150644 0.226674 0.300494 O\n0.421508 0.364746 0.308794 O\n0.719154 0.507720 0.155991 O\n0.993394 0.689385 0.076643 O\n0.479790 0.457612 0.572737 O\n0.559401 0.329973 0.439607 O\n0.462766 0.363148 0.170952 O\n0.444104 0.642433 0.970665 O\n0.280132 0.043659 0.668286 O\n0.908112 0.630768 0.479842 O\n0.056924 0.092482 0.946153 O\n0.039902 0.162174 0.164549 O\n0.774363 0.714351 0.360811 O\n0.297169 0.714079 0.852097 O\n0.943775 0.361341 0.790157 O\n0.802680 0.617086 0.799992 O\n0.494212 0.002820 0.244624 O\n0.899747 0.845924 0.566972 O\n0.283891 0.363091 0.433867 O\n0.943076 0.907518 0.053847 O\n0.520137 0.398020 0.887287 O\n0.225637 0.285649 0.639189 O\n0.285592 0.790039 0.426239 O\n0.555896 0.357567 0.029335 O\n0.781663 0.020331 0.507384 O\n0.172512 0.844781 0.285819 O\n0.228305 0.507289 0.658959 O\n0.227116 0.222342 0.076109 O\n0.210813 0.971294 0.824483 O\n0.028274 0.654515 0.350325 O\n0.537234 0.636852 0.829048 O\n0.666900 0.843756 0.787656 O\n0.667840 0.783947 0.061273 O\n0.229022 0.635866 0.044926 O\n0.842940 0.216089 0.443757 O\n0.019326 0.384575 0.372819 O\n0.983730 0.005828 0.742869 O\n0.827488 0.155219 0.714181 O\n0.789187 0.028706 0.175517 O\n0.157060 0.783911 0.556243 O\n0.971726 0.345485 0.649675 O\n0.275490 0.607095 0.312766 O\n0.016270 0.994172 0.257131 O\n0.712807 0.290271 0.822786 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Rb",
"U",
"W",
"O"
],
"chemical_system": "O-Rb-U-W",
"density": 5.404792594529028,
"density_atomic": 0.05213530980202446,
"volume": 2531.8733215789644,
"volume_molar": 11.550982976543388,
"formula_full": "Rb24 U8 W16 O84",
"formula_reduced": "Rb6U2W4O21",
"formula_anonymous": "A2B4C6D21",
"energy": -1077.66884935,
"energy_per_atom": -8.164157949621213,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -948.95284935,
"band_gap": 2.1665,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0097142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.463000Z",
"spacegroup": 2
},
{
"id": "mp-1274020",
"created_at": "2022-09-04T14:41:46.499037Z",
"structure_string": "Li8 Ti4 V4 O16\n1.0\n3.097721 -4.950392 0.001564\n-2.106111 -4.761755 5.842472\n-5.205886 0.191045 -5.842820\nLi Ti V O\n8 4 4 16\ndirect\n0.879170 0.121035 0.372776 Li\n0.128070 0.377130 0.125560 Li\n0.620146 0.874585 0.622652 Li\n0.372506 0.627288 0.878851 Li\n0.250016 0.750055 0.250176 Li\n0.499225 0.000749 0.999261 Li\n0.001316 0.498823 0.501245 Li\n0.749647 0.250250 0.749570 Li\n0.378061 0.121568 0.368921 Ti\n0.630001 0.379516 0.131116 Ti\n0.121383 0.869012 0.620292 Ti\n0.869303 0.631135 0.878408 Ti\n0.250522 0.249432 0.750341 V\n0.502901 0.497044 0.503088 V\n0.995216 0.004684 0.995052 V\n0.751814 0.748437 0.251939 V\n0.372042 0.350635 0.608887 O\n0.624320 0.607282 0.359779 O\n0.128133 0.110824 0.852564 O\n0.875976 0.855731 0.104378 O\n0.372585 0.895848 0.144374 O\n0.613655 0.147420 0.889229 O\n0.128065 0.640308 0.392667 O\n0.886190 0.390819 0.649174 O\n0.249009 0.004055 0.504034 O\n0.503392 0.251009 0.253703 O\n0.996982 0.753059 0.750937 O\n0.749851 0.503734 0.002826 O\n0.000998 0.248992 0.246974 O\n0.250930 0.495909 0.995789 O\n0.749333 0.997333 0.496503 O\n0.499244 0.746297 0.748936 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.9894538482476958,
"density_atomic": 0.10877949398051755,
"volume": 294.1730911685544,
"volume_molar": 5.53609925881671,
"formula_full": "Li8 Ti4 V4 O16",
"formula_reduced": "Li2TiVO4",
"formula_anonymous": "ABC2D4",
"energy": -250.10082104,
"energy_per_atom": -7.8156506575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.30882104,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9474133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.221000Z",
"spacegroup": 23
},
{
"id": "mp-1211635",
"created_at": "2022-09-04T14:41:52.227278Z",
"structure_string": "La2 Ti6 Bi6 O24\n1.0\n5.446712 0.000000 0.000000\n0.000000 5.469280 0.000000\n0.000000 2.644648 16.776186\nLa Ti Bi O\n2 6 6 24\ndirect\n0.252085 0.768386 0.881737 La\n0.747915 0.268386 0.881737 La\n0.747101 0.573726 0.270470 Ti\n0.252899 0.073726 0.270470 Ti\n0.751396 0.693787 0.011451 Ti\n0.248604 0.193787 0.011451 Ti\n0.750950 0.834713 0.755258 Ti\n0.249050 0.334713 0.755258 Ti\n0.774043 0.377525 0.590407 Bi\n0.225957 0.877525 0.590407 Bi\n0.242850 0.585295 0.146165 Bi\n0.757150 0.085295 0.146165 Bi\n0.726527 0.957480 0.436844 Bi\n0.273473 0.457480 0.436844 Bi\n0.456066 0.916333 0.026512 O\n0.543934 0.416333 0.026512 O\n0.482692 0.597348 0.770474 O\n0.517308 0.097348 0.770474 O\n0.987208 0.560357 0.789832 O\n0.012792 0.060357 0.789832 O\n0.496614 0.680323 0.515270 O\n0.503386 0.180323 0.515270 O\n0.801495 0.894955 0.649991 O\n0.198505 0.394955 0.649991 O\n0.822906 0.683142 0.129582 O\n0.177094 0.183142 0.129582 O\n0.995786 0.680215 0.511257 O\n0.004214 0.180215 0.511257 O\n0.697073 0.768686 0.898073 O\n0.302927 0.268686 0.898073 O\n0.471992 0.830047 0.234363 O\n0.528008 0.330047 0.234363 O\n0.955277 0.019620 0.996240 O\n0.044723 0.519620 0.996240 O\n0.953952 0.891379 0.260541 O\n0.046048 0.391379 0.260541 O\n0.689467 0.525083 0.374533 O\n0.310533 0.025083 0.374533 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"La",
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-La-O-Ti",
"density": 7.319515256882624,
"density_atomic": 0.07603714366476866,
"volume": 499.7557531557707,
"volume_molar": 7.919998660852278,
"formula_full": "La2 Ti6 Bi6 O24",
"formula_reduced": "LaTi3(BiO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -308.37531438,
"energy_per_atom": -8.115139852105264,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.88731438,
"band_gap": 2.2536,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.144000Z",
"spacegroup": 7
},
{
"id": "mp-1112929",
"created_at": "2022-09-04T14:41:45.529742Z",
"structure_string": "Cs2 As1 Au1 I6\n1.0\n0.000000 5.897172 5.897172\n5.897172 0.000000 5.897172\n5.897172 5.897172 0.000000\nCs As Au I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 Au\n0.752276 0.247724 0.247724 I\n0.247724 0.247724 0.752276 I\n0.247724 0.752276 0.752276 I\n0.247724 0.752276 0.247724 I\n0.752276 0.247724 0.752276 I\n0.752276 0.752276 0.247724 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"As",
"Au",
"I"
],
"chemical_system": "As-Au-Cs-I",
"density": 5.2594333523123185,
"density_atomic": 0.024380276116384846,
"volume": 410.16762698923935,
"volume_molar": 24.700871849243743,
"formula_full": "Cs2 As1 Au1 I6",
"formula_reduced": "Cs2AsAuI6",
"formula_anonymous": "ABC2D6",
"energy": -28.04621029,
"energy_per_atom": -2.804621029,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.77221029,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004501,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.526000Z",
"spacegroup": 225
},
{
"id": "mp-754129",
"created_at": "2022-09-04T14:41:35.648104Z",
"structure_string": "Li3 Cr1 Fe4 O8\n1.0\n0.042218 3.141443 -5.138113\n1.761158 -2.601686 -5.138113\n-5.207126 1.570294 -2.525866\nLi Cr Fe O\n3 1 4 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.482190 0.260665 0.778474 O\n0.981357 0.248270 0.766512 O\n0.481758 0.747868 0.766512 O\n0.993778 0.752266 0.758488 O\n0.006222 0.247734 0.241512 O\n0.518242 0.252132 0.233488 O\n0.018643 0.751730 0.233488 O\n0.517810 0.739335 0.221526 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.572803189520809,
"density_atomic": 0.1038696257242036,
"volume": 154.03925727511017,
"volume_molar": 5.797788061728546,
"formula_full": "Li3 Cr1 Fe4 O8",
"formula_reduced": "Li3Cr(FeO2)4",
"formula_anonymous": "AB3C4D8",
"energy": -118.70095433,
"energy_per_atom": -7.418809645625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.18195433,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.934000Z",
"spacegroup": 12
},
{
"id": "mp-1193256",
"created_at": "2022-09-04T14:41:46.542618Z",
"structure_string": "Na4 C8 N4 O12\n1.0\n5.398711 0.000000 0.000000\n0.000000 3.587907 0.000000\n0.000000 2.372404 21.485177\nNa C N O\n4 8 4 12\ndirect\n0.201007 0.690911 0.297694 Na\n0.701007 0.309089 0.202306 Na\n0.798993 0.309089 0.702306 Na\n0.298993 0.690911 0.797694 Na\n0.002874 0.239247 0.076417 C\n0.502874 0.760753 0.423583 C\n0.997126 0.760753 0.923583 C\n0.497126 0.239247 0.576417 C\n0.209263 0.886185 0.160662 C\n0.709263 0.113815 0.339338 C\n0.790737 0.113815 0.839338 C\n0.290737 0.886185 0.660662 C\n0.188230 0.084039 0.099167 N\n0.688230 0.915961 0.400833 N\n0.811770 0.915961 0.900833 N\n0.311770 0.084039 0.599167 N\n0.832558 0.401884 0.052388 O\n0.332558 0.598116 0.447612 O\n0.167442 0.598116 0.947612 O\n0.667442 0.401884 0.552388 O\n0.425634 0.813825 0.179994 O\n0.925634 0.186175 0.320006 O\n0.574366 0.186175 0.820006 O\n0.074366 0.813825 0.679994 O\n0.009581 0.806328 0.190549 O\n0.509581 0.193672 0.309451 O\n0.990419 0.193672 0.809451 O\n0.490419 0.806328 0.690549 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Na",
"C",
"N",
"O"
],
"chemical_system": "C-N-Na-O",
"density": 1.7399205384720295,
"density_atomic": 0.06728028745396884,
"volume": 416.16944664745614,
"volume_molar": 8.95082495615104,
"formula_full": "Na4 C8 N4 O12",
"formula_reduced": "NaC2NO3",
"formula_anonymous": "ABC2D3",
"energy": -211.16673434,
"energy_per_atom": -7.541669083571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.47873434,
"band_gap": 4.4435,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001087,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.742000Z",
"spacegroup": 14
},
{
"id": "mp-15066",
"created_at": "2022-09-04T14:41:46.508154Z",
"structure_string": "Li4 Tm4 Si4 O16\n1.0\n4.938856 0.000000 0.000000\n0.000000 6.267072 0.000000\n0.000000 0.000000 10.848323\nLi Tm Si O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.980366 0.750000 0.276807 Tm\n0.519634 0.750000 0.776807 Tm\n0.019634 0.250000 0.723193 Tm\n0.480366 0.250000 0.223193 Tm\n0.417418 0.750000 0.087995 Si\n0.082582 0.750000 0.587995 Si\n0.582582 0.250000 0.912005 Si\n0.917418 0.250000 0.412005 Si\n0.226109 0.545403 0.663006 O\n0.773891 0.454597 0.336994 O\n0.273891 0.545403 0.163006 O\n0.226109 0.954597 0.663006 O\n0.726109 0.045403 0.836994 O\n0.254606 0.250000 0.902154 O\n0.726109 0.454597 0.836994 O\n0.773891 0.045403 0.336994 O\n0.745394 0.750000 0.097846 O\n0.245394 0.250000 0.402154 O\n0.712570 0.250000 0.050671 O\n0.754606 0.750000 0.597846 O\n0.787430 0.250000 0.550671 O\n0.212570 0.750000 0.449329 O\n0.287430 0.750000 0.949329 O\n0.273891 0.954597 0.163006 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Tm",
"Si",
"O"
],
"chemical_system": "Li-O-Si-Tm",
"density": 5.300571088004398,
"density_atomic": 0.08338815709042943,
"volume": 335.7790959408743,
"volume_molar": 7.221817785791034,
"formula_full": "Li4 Tm4 Si4 O16",
"formula_reduced": "LiTmSiO4",
"formula_anonymous": "ABCD4",
"energy": -222.76316835,
"energy_per_atom": -7.9558274410714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.77116835,
"band_gap": 4.5721,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004076,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.681000Z",
"spacegroup": 62
}
]
}