HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12105",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12103",
"results": [
{
"id": "mp-1210359",
"created_at": "2022-09-04T14:40:27.479302Z",
"structure_string": "Pr20 Ni4 Sb8\n1.0\n0.000000 0.000000 -8.306410\n0.000000 -9.094857 0.000000\n-12.688691 0.000000 0.000000\nPr Ni Sb\n20 4 8\ndirect\n0.663904 0.750000 0.707928 Pr\n0.336096 0.250000 0.292072 Pr\n0.163904 0.250000 0.792072 Pr\n0.836096 0.750000 0.207928 Pr\n0.141702 0.750000 0.802213 Pr\n0.858298 0.250000 0.197787 Pr\n0.641702 0.250000 0.697787 Pr\n0.358298 0.750000 0.302213 Pr\n0.539492 0.750000 0.998748 Pr\n0.460508 0.250000 0.001252 Pr\n0.039492 0.250000 0.501252 Pr\n0.960508 0.750000 0.498748 Pr\n0.820714 0.465114 0.932871 Pr\n0.179286 0.534886 0.067129 Pr\n0.320714 0.534886 0.567129 Pr\n0.179286 0.965114 0.067129 Pr\n0.679286 0.465114 0.432871 Pr\n0.820714 0.034886 0.932871 Pr\n0.679286 0.034886 0.432871 Pr\n0.320714 0.965114 0.567129 Pr\n0.925469 0.750000 0.990461 Ni\n0.074531 0.250000 0.009539 Ni\n0.425469 0.250000 0.509539 Ni\n0.574531 0.750000 0.490461 Ni\n0.939245 0.005253 0.675419 Sb\n0.060755 0.994747 0.324581 Sb\n0.439245 0.994747 0.824581 Sb\n0.060755 0.505253 0.324581 Sb\n0.560755 0.005253 0.175419 Sb\n0.939245 0.494747 0.675419 Sb\n0.560755 0.494747 0.175419 Sb\n0.439245 0.505253 0.824581 Sb\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Pr",
"Ni",
"Sb"
],
"chemical_system": "Ni-Pr-Sb",
"density": 6.975982438722044,
"density_atomic": 0.03338288897746736,
"volume": 958.5749160774916,
"volume_molar": 18.039603355074505,
"formula_full": "Pr20 Ni4 Sb8",
"formula_reduced": "Pr5NiSb2",
"formula_anonymous": "AB2C5",
"energy": -175.93191652,
"energy_per_atom": -5.49787239125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.39591652,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3127124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.432000Z",
"spacegroup": 62
},
{
"id": "mp-972494",
"created_at": "2022-09-04T14:40:27.506912Z",
"structure_string": "Sm2 Mg6\n1.0\n3.385624 -5.864073 0.000000\n3.385624 5.864073 0.000000\n0.000000 0.000000 5.203108\nSm Mg\n2 6\ndirect\n0.666667 0.333333 0.250000 Sm\n0.333333 0.666667 0.750000 Sm\n0.161928 0.323855 0.250000 Mg\n0.161928 0.838072 0.250000 Mg\n0.676145 0.838072 0.250000 Mg\n0.323855 0.161928 0.750000 Mg\n0.838072 0.161928 0.750000 Mg\n0.838072 0.676145 0.750000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sm",
"Mg"
],
"chemical_system": "Mg-Sm",
"density": 3.589122341093898,
"density_atomic": 0.03872211389613274,
"volume": 206.600291023858,
"volume_molar": 15.55220042003297,
"formula_full": "Sm2 Mg6",
"formula_reduced": "SmMg3",
"formula_anonymous": "AB3",
"energy": -19.74389673,
"energy_per_atom": -2.46798709125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.74389673,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.055000Z",
"spacegroup": 194
},
{
"id": "mp-3828",
"created_at": "2022-09-04T14:40:27.540938Z",
"structure_string": "Ba2 Al4 O8\n1.0\n2.633640 -4.561598 0.000000\n2.633640 4.561598 0.000000\n0.000000 0.000000 8.980962\nBa Al O\n2 4 8\ndirect\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.554124 Al\n0.333333 0.666667 0.054124 Al\n0.333333 0.666667 0.445876 Al\n0.666667 0.333333 0.945876 Al\n0.333333 0.666667 0.250000 O\n0.666667 0.333333 0.750000 O\n0.000000 0.644307 0.500000 O\n0.355693 0.355693 0.500000 O\n0.644307 0.000000 0.500000 O\n0.355693 0.000000 0.000000 O\n0.000000 0.355693 0.000000 O\n0.644307 0.644307 0.000000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Al",
"O"
],
"chemical_system": "Al-Ba-O",
"density": 3.929005811681216,
"density_atomic": 0.06487864364917868,
"volume": 215.78749512247595,
"volume_molar": 9.282161927681168,
"formula_full": "Ba2 Al4 O8",
"formula_reduced": "BaAl2O4",
"formula_anonymous": "AB2C4",
"energy": -106.62695359,
"energy_per_atom": -7.6162109707142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.13095359,
"band_gap": 3.9448,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009093,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.775000Z",
"spacegroup": 182
},
{
"id": "mp-690554",
"created_at": "2022-09-04T14:40:27.434334Z",
"structure_string": "Sr5 La5 Cu1 Ni4 O20\n1.0\n18.141994 -0.407980 -6.648089\n6.861682 3.441938 -3.993935\n0.444717 0.490572 6.821101\nSr La Cu Ni O\n5 5 1 4 20\ndirect\n0.129342 0.357660 0.718184 Sr\n0.328867 0.355984 0.717864 Sr\n0.527028 0.363304 0.717543 Sr\n0.727627 0.358786 0.718418 Sr\n0.871640 0.641111 0.285751 Sr\n0.072847 0.635764 0.274326 La\n0.270315 0.647091 0.277394 La\n0.472535 0.637769 0.279048 La\n0.671501 0.644163 0.277654 La\n0.927471 0.363923 0.728256 La\n0.000212 0.996943 0.992674 Cu\n0.201332 0.995984 0.993677 Ni\n0.400948 0.996506 0.995687 Ni\n0.599390 0.999202 0.992937 Ni\n0.800374 0.999234 0.000071 Ni\n0.099269 0.000920 0.999596 O\n0.999383 0.503737 0.005201 O\n0.178311 0.140486 0.326923 O\n0.302698 0.001915 0.010097 O\n0.032940 0.835026 0.650403 O\n0.197905 0.508417 0.016317 O\n0.372614 0.147324 0.324778 O\n0.495991 0.006104 0.009626 O\n0.224797 0.846226 0.654204 O\n0.399369 0.503603 0.003343 O\n0.557124 0.179537 0.325427 O\n0.700802 0.003749 0.003364 O\n0.434799 0.829345 0.659920 O\n0.602756 0.496485 0.011292 O\n0.764626 0.168416 0.320642 O\n0.896106 0.009022 0.017320 O\n0.642000 0.818010 0.654815 O\n0.797656 0.505358 0.000635 O\n0.965737 0.169339 0.351597 O\n0.833689 0.833557 0.685014 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Sr",
"La",
"Cu",
"Ni",
"O"
],
"chemical_system": "Cu-La-Ni-O-Sr",
"density": 6.198061849321723,
"density_atomic": 0.07461134017597335,
"volume": 469.09759183324314,
"volume_molar": 8.071347794848046,
"formula_full": "Sr5 La5 Cu1 Ni4 O20",
"formula_reduced": "Sr5La5Cu(NiO5)4",
"formula_anonymous": "AB4C5D5E20",
"energy": -252.20463795,
"energy_per_atom": -7.205846798571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.30063795,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997489,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.453000Z",
"spacegroup": 1
},
{
"id": "mp-1324683",
"created_at": "2022-09-04T14:40:27.456014Z",
"structure_string": "Rb3 Cr20 Te32\n1.0\n11.140757 0.000000 0.000000\n-2.535853 11.611321 0.000000\n-2.514700 -6.424019 11.865444\nRb Cr Te\n3 20 32\ndirect\n0.255311 0.744694 0.755365 Rb\n0.000000 0.000000 0.500000 Rb\n0.744689 0.255306 0.244635 Rb\n0.930094 0.772511 0.263560 Cr\n0.180824 0.522695 0.514112 Cr\n0.430484 0.274320 0.763949 Cr\n0.679168 0.023454 0.012946 Cr\n0.819176 0.477305 0.485888 Cr\n0.069906 0.227489 0.736440 Cr\n0.320832 0.976546 0.987054 Cr\n0.569516 0.725680 0.236051 Cr\n0.631737 0.714130 0.623905 Cr\n0.882594 0.464064 0.874366 Cr\n0.132610 0.214617 0.122645 Cr\n0.381417 0.964873 0.372617 Cr\n0.117406 0.535936 0.125634 Cr\n0.368263 0.285870 0.376095 Cr\n0.618583 0.035127 0.627383 Cr\n0.867390 0.785383 0.877355 Cr\n0.124828 0.875005 0.124874 Cr\n0.374713 0.624897 0.374652 Cr\n0.625287 0.375103 0.625348 Cr\n0.875172 0.124995 0.875126 Cr\n0.869101 0.217034 0.021957 Te\n0.118926 0.966943 0.272044 Te\n0.369032 0.716365 0.522154 Te\n0.618961 0.466173 0.771373 Te\n0.881074 0.033057 0.727956 Te\n0.130899 0.782966 0.978043 Te\n0.381039 0.533827 0.228627 Te\n0.630968 0.283635 0.477846 Te\n0.108373 0.291188 0.272904 Te\n0.358752 0.041186 0.523254 Te\n0.608992 0.791112 0.773963 Te\n0.858260 0.541617 0.023276 Te\n0.641248 0.958814 0.476746 Te\n0.891627 0.708812 0.727096 Te\n0.141740 0.458383 0.976724 Te\n0.391008 0.208888 0.226037 Te\n0.642365 0.623888 0.473484 Te\n0.892660 0.374155 0.723685 Te\n0.142725 0.124587 0.972863 Te\n0.392668 0.874484 0.222651 Te\n0.107340 0.625845 0.276315 Te\n0.357635 0.376112 0.526516 Te\n0.607332 0.125516 0.777349 Te\n0.857275 0.875413 0.027137 Te\n0.753247 0.915463 0.242586 Te\n0.004081 0.665617 0.493032 Te\n0.253753 0.415611 0.742805 Te\n0.503205 0.165832 0.992293 Te\n0.995919 0.334383 0.506968 Te\n0.246753 0.084537 0.757414 Te\n0.496795 0.834168 0.007707 Te\n0.746247 0.584389 0.257195 Te\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Rb",
"Cr",
"Te"
],
"chemical_system": "Cr-Rb-Te",
"density": 5.819862616621977,
"density_atomic": 0.03583293340579677,
"volume": 1534.9008516032497,
"volume_molar": 16.806161783633893,
"formula_full": "Rb3 Cr20 Te32",
"formula_reduced": "Rb3(Cr5Te8)4",
"formula_anonymous": "A3B20C32",
"energy": -194.64829632,
"energy_per_atom": -3.539059933090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.14429632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 66.2847348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.060000Z",
"spacegroup": 2
},
{
"id": "mp-1037070",
"created_at": "2022-09-04T14:40:27.463816Z",
"structure_string": "Mg30 V1 Fe1 O32\n1.0\n8.542631 0.000000 0.000000\n0.000000 8.542631 0.000000\n0.000000 0.000000 8.533336\nMg V Fe O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248837 0.248837 0.000000 Mg\n0.751163 0.248837 0.000000 Mg\n0.248837 0.751163 0.000000 Mg\n0.751163 0.751163 0.000000 Mg\n0.250048 0.250048 0.500000 Mg\n0.749952 0.250048 0.500000 Mg\n0.250048 0.749952 0.500000 Mg\n0.749952 0.749952 0.500000 Mg\n0.249985 0.000000 0.249455 Mg\n0.750015 0.000000 0.249455 Mg\n0.249393 0.500000 0.250433 Mg\n0.750607 0.500000 0.250433 Mg\n0.249985 0.000000 0.750545 Mg\n0.750015 0.000000 0.750545 Mg\n0.249393 0.500000 0.749567 Mg\n0.750607 0.500000 0.749567 Mg\n0.000000 0.249985 0.249455 Mg\n0.500000 0.249393 0.250433 Mg\n0.000000 0.750015 0.249455 Mg\n0.500000 0.750607 0.250433 Mg\n0.000000 0.249985 0.750545 Mg\n0.500000 0.249393 0.749567 Mg\n0.000000 0.750015 0.750545 Mg\n0.500000 0.750607 0.749567 Mg\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.251522 O\n0.500000 0.000000 0.250472 O\n0.000000 0.500000 0.250472 O\n0.500000 0.500000 0.255056 O\n0.000000 0.000000 0.748478 O\n0.500000 0.000000 0.749528 O\n0.000000 0.500000 0.749528 O\n0.500000 0.500000 0.744944 O\n0.249999 0.249999 0.249751 O\n0.750001 0.249999 0.249751 O\n0.249999 0.750001 0.249751 O\n0.750001 0.750001 0.249751 O\n0.249999 0.249999 0.750249 O\n0.750001 0.249999 0.750249 O\n0.249999 0.750001 0.750249 O\n0.750001 0.750001 0.750249 O\n0.252703 0.000000 0.000000 O\n0.747297 0.000000 0.000000 O\n0.244963 0.500000 0.000000 O\n0.755037 0.500000 0.000000 O\n0.249636 0.000000 0.500000 O\n0.750364 0.000000 0.500000 O\n0.249497 0.500000 0.500000 O\n0.750503 0.500000 0.500000 O\n0.000000 0.252703 0.000000 O\n0.500000 0.244963 0.000000 O\n0.000000 0.747297 0.000000 O\n0.500000 0.755037 0.000000 O\n0.000000 0.249636 0.500000 O\n0.500000 0.249497 0.500000 O\n0.000000 0.750364 0.500000 O\n0.500000 0.750503 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O-V",
"density": 3.5942659096731298,
"density_atomic": 0.10277271577727158,
"volume": 622.733373502559,
"volume_molar": 5.859668798721975,
"formula_full": "Mg30 V1 Fe1 O32",
"formula_reduced": "Mg30VFeO32",
"formula_anonymous": "ABC30D32",
"energy": -414.08060828,
"energy_per_atom": -6.470009504375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.14060828,
"band_gap": 2.0040000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0009841,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.417000Z",
"spacegroup": 123
},
{
"id": "mp-1225220",
"created_at": "2022-09-04T14:40:27.465729Z",
"structure_string": "Eu2 Ga2 Ag2\n1.0\n2.393966 5.376957 0.000000\n-2.393966 5.376957 0.000000\n0.000000 5.292128 5.594652\nEu Ga Ag\n2 2 2\ndirect\n0.457848 0.457848 0.297425 Eu\n0.542152 0.542152 0.702575 Eu\n0.160257 0.160257 0.887401 Ga\n0.839743 0.839743 0.112599 Ga\n0.826078 0.826078 0.731129 Ag\n0.173922 0.173922 0.268871 Ag\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Eu",
"Ga",
"Ag"
],
"chemical_system": "Ag-Eu-Ga",
"density": 7.598881063472798,
"density_atomic": 0.0416575414970353,
"volume": 144.0315434943997,
"volume_molar": 14.456303813388953,
"formula_full": "Eu2 Ga2 Ag2",
"formula_reduced": "EuGaAg",
"formula_anonymous": "ABC",
"energy": -34.77255311,
"energy_per_atom": -5.7954255183333325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.77255311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.2451009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.443000Z",
"spacegroup": 12
},
{
"id": "mp-567252",
"created_at": "2022-09-04T14:40:27.467824Z",
"structure_string": "Nb12 Se48 I4\n1.0\n9.784904 0.000000 0.000000\n0.000000 9.784904 0.000000\n0.000000 0.000000 19.416914\nNb Se I\n12 48 4\ndirect\n0.000000 0.500000 0.589405 Nb\n0.000000 0.500000 0.089405 Nb\n0.500000 0.000000 0.572107 Nb\n0.000000 0.500000 0.760437 Nb\n0.500000 0.000000 0.739563 Nb\n0.500000 0.000000 0.072107 Nb\n0.000000 0.500000 0.260437 Nb\n0.000000 0.500000 0.427893 Nb\n0.500000 0.000000 0.239563 Nb\n0.000000 0.500000 0.927893 Nb\n0.500000 0.000000 0.910595 Nb\n0.500000 0.000000 0.410595 Nb\n0.545221 0.210205 0.318729 Se\n0.950746 0.711119 0.837737 Se\n0.549254 0.211119 0.662263 Se\n0.818684 0.374227 0.848263 Se\n0.374227 0.181316 0.151737 Se\n0.780968 0.482427 0.508975 Se\n0.450746 0.788881 0.662263 Se\n0.045221 0.289795 0.181271 Se\n0.954779 0.710205 0.181271 Se\n0.049254 0.288881 0.837737 Se\n0.454779 0.789795 0.318729 Se\n0.125773 0.681316 0.348263 Se\n0.895028 0.695526 0.509105 Se\n0.122855 0.683177 0.669182 Se\n0.982427 0.280968 0.008975 Se\n0.280968 0.017573 0.991025 Se\n0.789795 0.545221 0.681271 Se\n0.316823 0.122855 0.330818 Se\n0.719032 0.982427 0.991025 Se\n0.289795 0.954779 0.818729 Se\n0.517573 0.780968 0.491025 Se\n0.318684 0.125773 0.651737 Se\n0.219032 0.517573 0.508975 Se\n0.710205 0.045221 0.818729 Se\n0.622855 0.816823 0.830818 Se\n0.181316 0.625773 0.848263 Se\n0.816823 0.377145 0.169182 Se\n0.210205 0.454779 0.681271 Se\n0.183177 0.622855 0.169182 Se\n0.395028 0.804474 0.990895 Se\n0.681316 0.874227 0.651737 Se\n0.195526 0.395028 0.009105 Se\n0.482427 0.219032 0.491025 Se\n0.211119 0.450746 0.337737 Se\n0.877145 0.316823 0.669182 Se\n0.604972 0.195526 0.990895 Se\n0.288881 0.950746 0.162263 Se\n0.711119 0.049254 0.162263 Se\n0.874227 0.318684 0.348263 Se\n0.625773 0.818684 0.151737 Se\n0.017573 0.719032 0.008975 Se\n0.695526 0.104972 0.490895 Se\n0.104972 0.304474 0.509105 Se\n0.377145 0.183177 0.830818 Se\n0.788881 0.549254 0.337737 Se\n0.304474 0.895028 0.490895 Se\n0.804474 0.604972 0.009105 Se\n0.683177 0.877145 0.330818 Se\n0.500000 0.500000 0.869996 I\n0.000000 0.000000 0.369996 I\n0.500000 0.500000 0.130004 I\n0.000000 0.000000 0.630004 I\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Nb",
"Se",
"I"
],
"chemical_system": "I-Nb-Se",
"density": 4.834589833423517,
"density_atomic": 0.03442600509053463,
"volume": 1859.0597378839257,
"volume_molar": 17.492999098102665,
"formula_full": "Nb12 Se48 I4",
"formula_reduced": "Nb3Se12I",
"formula_anonymous": "AB3C12",
"energy": -355.07354546,
"energy_per_atom": -5.5480241478125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.90154546,
"band_gap": 0.0832000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.115508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.092000Z",
"spacegroup": 114
},
{
"id": "mp-559776",
"created_at": "2022-09-04T14:40:27.501261Z",
"structure_string": "Li20 La12 Ta8 O48\n1.0\n-6.553773 6.553773 6.553773\n6.553773 -6.553773 6.553773\n6.553773 6.553773 -6.553773\nLi La Ta O\n20 12 8 48\ndirect\n0.750000 0.375000 0.625000 Li\n0.250000 0.125000 0.875000 Li\n0.625000 0.375000 0.250000 Li\n0.750000 0.875000 0.125000 Li\n0.125000 0.875000 0.250000 Li\n0.125000 0.750000 0.875000 Li\n0.250000 0.250000 0.250000 Li\n0.750000 0.500000 0.000000 Li\n0.875000 0.125000 0.750000 Li\n0.000000 0.250000 0.500000 Li\n0.250000 0.500000 0.000000 Li\n0.625000 0.750000 0.375000 Li\n0.000000 0.750000 0.500000 Li\n0.375000 0.250000 0.625000 Li\n0.250000 0.625000 0.375000 Li\n0.375000 0.625000 0.750000 Li\n0.875000 0.250000 0.125000 Li\n0.500000 0.000000 0.250000 Li\n0.500000 0.000000 0.750000 Li\n0.750000 0.750000 0.750000 Li\n0.875000 0.750000 0.625000 La\n0.125000 0.250000 0.375000 La\n0.875000 0.625000 0.250000 La\n0.125000 0.375000 0.750000 La\n0.750000 0.125000 0.375000 La\n0.625000 0.250000 0.875000 La\n0.750000 0.625000 0.875000 La\n0.250000 0.875000 0.625000 La\n0.375000 0.125000 0.250000 La\n0.625000 0.875000 0.750000 La\n0.375000 0.750000 0.125000 La\n0.250000 0.375000 0.125000 La\n0.500000 0.500000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.165226 0.467166 0.590149 O\n0.924923 0.122983 0.590149 O\n0.334774 0.909851 0.032834 O\n0.590149 0.924923 0.122983 O\n0.424923 0.834774 0.801940 O\n0.834774 0.801940 0.424923 O\n0.377017 0.301940 0.467166 O\n0.967166 0.801940 0.877017 O\n0.909851 0.377017 0.575077 O\n0.622983 0.698060 0.532834 O\n0.090149 0.967166 0.665226 O\n0.698060 0.532834 0.622983 O\n0.532834 0.622983 0.698060 O\n0.909851 0.032834 0.334774 O\n0.622983 0.424923 0.090149 O\n0.122983 0.032834 0.198060 O\n0.424923 0.090149 0.622983 O\n0.165226 0.198060 0.575077 O\n0.032834 0.334774 0.909851 O\n0.122983 0.590149 0.924923 O\n0.198060 0.575077 0.165226 O\n0.801940 0.424923 0.834774 O\n0.075077 0.877017 0.409851 O\n0.590149 0.165226 0.467166 O\n0.377017 0.575077 0.909851 O\n0.409851 0.834774 0.532834 O\n0.032834 0.198060 0.122983 O\n0.665226 0.075077 0.698060 O\n0.301940 0.334774 0.924923 O\n0.532834 0.409851 0.834774 O\n0.665226 0.090149 0.967166 O\n0.698060 0.665226 0.075077 O\n0.924923 0.301940 0.334774 O\n0.409851 0.075077 0.877017 O\n0.075077 0.698060 0.665226 O\n0.877017 0.409851 0.075077 O\n0.877017 0.967166 0.801940 O\n0.090149 0.622983 0.424923 O\n0.301940 0.467166 0.377017 O\n0.575077 0.909851 0.377017 O\n0.575077 0.165226 0.198060 O\n0.467166 0.590149 0.165226 O\n0.834774 0.532834 0.409851 O\n0.198060 0.122983 0.032834 O\n0.467166 0.377017 0.301940 O\n0.334774 0.924923 0.301940 O\n0.967166 0.665226 0.090149 O\n0.801940 0.877017 0.967166 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"La",
"Ta",
"O"
],
"chemical_system": "La-Li-O-Ta",
"density": 5.930275949121633,
"density_atomic": 0.07815351155018223,
"volume": 1125.9890727174218,
"volume_molar": 7.70552805696158,
"formula_full": "Li20 La12 Ta8 O48",
"formula_reduced": "Li5La3Ta2O12",
"formula_anonymous": "A2B3C5D12",
"energy": -690.34812187,
"energy_per_atom": -7.84486502125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -657.37212187,
"band_gap": 3.8249,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0069015,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.645000Z",
"spacegroup": 230
},
{
"id": "mp-7555",
"created_at": "2022-09-04T14:40:27.603798Z",
"structure_string": "Li1 Mg1 Sn1 Pd1\n1.0\n0.000000 3.261071 3.261071\n3.261071 0.000000 3.261071\n3.261071 3.261071 0.000000\nLi Mg Sn Pd\n1 1 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Sn",
"Pd"
],
"chemical_system": "Li-Mg-Pd-Sn",
"density": 6.137842019941445,
"density_atomic": 0.0576699045456731,
"volume": 69.36026739617891,
"volume_molar": 10.4424323352757,
"formula_full": "Li1 Mg1 Sn1 Pd1",
"formula_reduced": "LiMgSnPd",
"formula_anonymous": "ABCD",
"energy": -15.05529956,
"energy_per_atom": -3.76382489,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.05529956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032832,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.713000Z",
"spacegroup": 216
},
{
"id": "mp-569405",
"created_at": "2022-09-04T14:40:27.470585Z",
"structure_string": "B36 H60\n1.0\n7.126046 0.000000 0.000000\n0.000000 11.466330 0.000000\n0.000000 7.716496 11.259803\nB H\n36 60\ndirect\n0.198473 0.127234 0.658624 B\n0.870896 0.712068 0.468985 B\n0.767660 0.009874 0.370070 B\n0.232340 0.990126 0.629930 B\n0.508381 0.319505 0.454713 B\n0.134404 0.324331 0.847542 B\n0.008381 0.680495 0.045287 B\n0.791202 0.597214 0.081507 B\n0.267660 0.990126 0.129930 B\n0.365596 0.324331 0.347542 B\n0.872087 0.703885 0.600704 B\n0.627913 0.703885 0.100704 B\n0.698473 0.872766 0.841376 B\n0.301527 0.127234 0.158624 B\n0.629104 0.712068 0.968985 B\n0.860074 0.710338 0.927068 B\n0.372087 0.296115 0.899296 B\n0.991619 0.319505 0.954713 B\n0.055817 0.130938 0.550323 B\n0.639926 0.710338 0.427068 B\n0.444183 0.130938 0.050323 B\n0.732340 0.009874 0.870070 B\n0.865596 0.675669 0.152458 B\n0.708798 0.597214 0.581507 B\n0.127913 0.296115 0.399296 B\n0.634404 0.675669 0.652458 B\n0.208798 0.402786 0.918493 B\n0.555817 0.869062 0.949677 B\n0.360074 0.289662 0.572932 B\n0.291202 0.402786 0.418493 B\n0.129104 0.287932 0.531015 B\n0.944183 0.869062 0.449677 B\n0.491619 0.680495 0.545287 B\n0.801527 0.872766 0.341376 B\n0.370896 0.287932 0.031015 B\n0.139926 0.289662 0.072932 B\n0.166603 0.877580 0.704108 H\n0.365880 0.096755 0.251077 H\n0.492886 0.343700 0.050533 H\n0.393076 0.898782 0.932025 H\n0.724322 0.472378 0.632506 H\n0.007114 0.343700 0.550533 H\n0.509706 0.653398 0.175473 H\n0.758748 0.776629 0.625130 H\n0.106924 0.898782 0.432025 H\n0.000313 0.767908 0.081666 H\n0.507114 0.656300 0.949467 H\n0.837859 0.368335 0.933459 H\n0.637177 0.944342 0.978766 H\n0.362823 0.055658 0.021234 H\n0.224322 0.527622 0.867494 H\n0.775678 0.472378 0.132506 H\n0.275678 0.527622 0.367494 H\n0.134120 0.096755 0.751077 H\n0.083332 0.335871 0.126560 H\n0.862823 0.944342 0.478766 H\n0.085188 0.376594 0.747779 H\n0.241252 0.223371 0.374870 H\n0.865880 0.903245 0.248923 H\n0.893076 0.101218 0.567975 H\n0.333397 0.877580 0.204108 H\n0.339278 0.047550 0.679177 H\n0.416668 0.335871 0.626560 H\n0.914812 0.623406 0.252221 H\n0.490294 0.346602 0.824527 H\n0.872377 0.013644 0.918946 H\n0.999687 0.232092 0.918334 H\n0.162141 0.631665 0.066541 H\n0.833397 0.122420 0.295892 H\n0.666603 0.122420 0.795892 H\n0.499687 0.767908 0.581666 H\n0.627623 0.013644 0.418946 H\n0.585188 0.623406 0.752221 H\n0.160722 0.047550 0.179177 H\n0.000452 0.214496 0.069634 H\n0.258748 0.223371 0.874870 H\n0.990294 0.653398 0.675473 H\n0.634120 0.903245 0.748923 H\n0.337859 0.631665 0.566541 H\n0.372377 0.986356 0.581054 H\n0.500452 0.785504 0.430366 H\n0.127623 0.986356 0.081054 H\n0.992886 0.656300 0.449467 H\n0.606924 0.101218 0.067975 H\n0.137177 0.055658 0.521234 H\n0.660722 0.952450 0.320823 H\n0.414812 0.376594 0.247779 H\n0.839278 0.952450 0.820823 H\n0.999548 0.785504 0.930366 H\n0.916668 0.664129 0.873440 H\n0.009706 0.346602 0.324527 H\n0.583332 0.664129 0.373440 H\n0.500313 0.232092 0.418334 H\n0.499548 0.214496 0.569634 H\n0.741252 0.776629 0.125130 H\n0.662141 0.368335 0.433459 H\n",
"nsites": 96,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.8115989554964317,
"density_atomic": 0.10434397633173004,
"volume": 920.0339432608655,
"volume_molar": 5.771431156557069,
"formula_full": "B36 H60",
"formula_reduced": "B3H5",
"formula_anonymous": "A3B5",
"energy": -460.63779863,
"energy_per_atom": -4.798310402395834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.89779863,
"band_gap": 3.6391,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028683,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.881000Z",
"spacegroup": 14
},
{
"id": "mp-1017515",
"created_at": "2022-09-04T14:40:27.471863Z",
"structure_string": "Mn2 Co1 As1\n1.0\n0.000000 2.871078 2.871078\n2.871078 0.000000 2.871078\n2.871078 2.871078 0.000000\nMn Co As\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Mn\n0.500000 0.500000 0.500000 Co\n0.750000 0.750000 0.750000 As\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Co",
"As"
],
"chemical_system": "As-Co-Mn",
"density": 8.550562645597617,
"density_atomic": 0.08450745476394034,
"volume": 47.33310228279193,
"volume_molar": 7.126165113861258,
"formula_full": "Mn2 Co1 As1",
"formula_reduced": "Mn2CoAs",
"formula_anonymous": "ABC2",
"energy": -30.41389667,
"energy_per_atom": -7.6034741675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.41389667,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0004775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.510000Z",
"spacegroup": 216
}
]
}