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=-total_magnetization&page=12168",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12166",
"results": [
{
"id": "mp-1078829",
"created_at": "2022-09-04T14:46:24.906034Z",
"structure_string": "Gd4 Cl6\n1.0\n1.959249 7.638185 0.000000\n-1.959249 7.638185 0.000000\n0.000000 4.647789 9.048041\nGd Cl\n4 6\ndirect\n0.450766 0.450766 0.347185 Gd\n0.723696 0.723696 0.757419 Gd\n0.999124 0.999124 0.996997 Gd\n0.178809 0.178809 0.105267 Gd\n0.539759 0.539759 0.783046 Cl\n0.635281 0.635281 0.319185 Cl\n0.927874 0.927874 0.563910 Cl\n0.245326 0.245326 0.537519 Cl\n0.361470 0.361470 0.166705 Cl\n0.819092 0.819092 0.935433 Cl\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Gd",
"Cl"
],
"chemical_system": "Cl-Gd",
"density": 5.161207857621242,
"density_atomic": 0.03692628673849705,
"volume": 270.80979116090276,
"volume_molar": 16.308546815571603,
"formula_full": "Gd4 Cl6",
"formula_reduced": "Gd2Cl3",
"formula_anonymous": "A2B3",
"energy": -89.52192481,
"energy_per_atom": -8.952192481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.83792481,
"band_gap": 0.1814,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.859000Z",
"spacegroup": 12
},
{
"id": "mp-757082",
"created_at": "2022-09-04T14:46:25.645747Z",
"structure_string": "Li4 Si12 Bi4 O32\n1.0\n6.491922 4.098285 0.000000\n-6.491922 4.098285 0.000000\n0.000000 1.776795 13.363323\nLi Si Bi O\n4 12 4 32\ndirect\n0.369959 0.053597 0.817130 Li\n0.053597 0.369959 0.317130 Li\n0.946403 0.630041 0.682870 Li\n0.630041 0.946403 0.182870 Li\n0.642696 0.849573 0.822694 Si\n0.951879 0.745153 0.904592 Si\n0.326497 0.417988 0.885802 Si\n0.582012 0.673503 0.614198 Si\n0.254847 0.048121 0.595408 Si\n0.849573 0.642696 0.322694 Si\n0.150427 0.357304 0.677306 Si\n0.745153 0.951879 0.404592 Si\n0.417988 0.326497 0.385802 Si\n0.048121 0.254847 0.095408 Si\n0.673503 0.582012 0.114198 Si\n0.357304 0.150427 0.177306 Si\n0.711932 0.274619 0.566849 Bi\n0.725381 0.288068 0.933151 Bi\n0.274619 0.711932 0.066849 Bi\n0.288068 0.725381 0.433151 Bi\n0.174928 0.868288 0.919663 O\n0.456875 0.655782 0.882798 O\n0.432062 0.093537 0.666422 O\n0.645122 0.810057 0.705372 O\n0.612692 0.041603 0.840579 O\n0.457681 0.301083 0.888104 O\n0.846998 0.879857 0.864546 O\n0.655782 0.456875 0.382798 O\n0.868288 0.174928 0.419663 O\n0.698917 0.542319 0.611896 O\n0.120143 0.153002 0.635454 O\n0.093537 0.432062 0.166422 O\n0.810057 0.645122 0.205372 O\n0.958397 0.387308 0.659421 O\n0.379328 0.172423 0.485466 O\n0.620672 0.827577 0.514534 O\n0.041603 0.612692 0.340579 O\n0.906463 0.567938 0.833578 O\n0.189943 0.354878 0.794628 O\n0.879857 0.846998 0.364546 O\n0.301083 0.457681 0.388104 O\n0.131712 0.825072 0.580337 O\n0.344218 0.543125 0.617202 O\n0.153002 0.120143 0.135454 O\n0.542319 0.698917 0.111896 O\n0.387308 0.958397 0.159421 O\n0.172423 0.379328 0.985466 O\n0.827577 0.620672 0.014534 O\n0.354878 0.189943 0.294628 O\n0.567938 0.906463 0.333578 O\n0.543125 0.344218 0.117202 O\n0.825072 0.131712 0.080337 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Si",
"density": 3.999526300216743,
"density_atomic": 0.07312795565628942,
"volume": 711.0823697083306,
"volume_molar": 8.235073312188321,
"formula_full": "Li4 Si12 Bi4 O32",
"formula_reduced": "LiSi3BiO8",
"formula_anonymous": "ABC3D8",
"energy": -393.18159129,
"energy_per_atom": -7.561184447884615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.19759129,
"band_gap": 3.5281,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.082000Z",
"spacegroup": 15
},
{
"id": "mp-1338697",
"created_at": "2022-09-04T14:46:21.023453Z",
"structure_string": "B40 H72\n1.0\n10.540694 0.000000 0.000000\n0.000000 10.540694 0.000000\n0.000000 0.000000 10.382752\nB H\n40 72\ndirect\n0.821900 0.375164 0.069997 B\n0.375164 0.178100 0.319997 B\n0.624836 0.821900 0.819997 B\n0.178100 0.624836 0.569997 B\n0.336864 0.647421 0.513911 B\n0.647421 0.663136 0.763911 B\n0.352579 0.336864 0.263911 B\n0.663136 0.352579 0.013911 B\n0.298199 0.805613 0.466165 B\n0.805613 0.701801 0.716165 B\n0.194387 0.298199 0.216165 B\n0.701801 0.194387 0.966165 B\n0.139306 0.783416 0.522044 B\n0.783416 0.860694 0.772044 B\n0.216584 0.139306 0.272044 B\n0.860694 0.216584 0.022044 B\n0.266537 0.751104 0.616283 B\n0.751104 0.733463 0.866283 B\n0.248896 0.266537 0.366283 B\n0.733463 0.248896 0.116283 B\n0.723249 0.218622 0.566927 B\n0.218622 0.276751 0.816927 B\n0.781378 0.723249 0.316927 B\n0.276751 0.781378 0.066927 B\n0.885210 0.199351 0.519609 B\n0.199351 0.114790 0.769609 B\n0.800649 0.885210 0.269609 B\n0.114790 0.800649 0.019609 B\n0.885920 0.356936 0.455995 B\n0.356936 0.114080 0.705995 B\n0.643064 0.885920 0.205995 B\n0.114080 0.643064 0.955995 B\n0.724027 0.376223 0.502798 B\n0.376223 0.275973 0.752798 B\n0.623777 0.724027 0.252798 B\n0.275973 0.623777 0.002798 B\n0.836322 0.325641 0.607944 B\n0.325641 0.163678 0.857944 B\n0.674359 0.836322 0.357944 B\n0.163678 0.674359 0.107944 B\n0.094610 0.669731 0.482226 H\n0.669731 0.905390 0.732226 H\n0.330269 0.094610 0.232226 H\n0.905390 0.330269 0.982226 H\n0.244535 0.566591 0.475751 H\n0.566591 0.755465 0.725751 H\n0.433409 0.244535 0.225751 H\n0.755465 0.433409 0.975751 H\n0.335759 0.703746 0.397064 H\n0.703746 0.664241 0.647064 H\n0.296254 0.335759 0.147064 H\n0.664241 0.296254 0.897064 H\n0.185862 0.806282 0.403136 H\n0.806282 0.814138 0.653136 H\n0.193718 0.185862 0.153136 H\n0.814138 0.193718 0.903136 H\n0.125282 0.544488 0.630215 H\n0.544488 0.874718 0.880215 H\n0.455512 0.125282 0.380215 H\n0.874718 0.455512 0.130215 H\n0.129782 0.634167 0.209479 H\n0.634167 0.870218 0.459479 H\n0.365833 0.129782 0.959479 H\n0.870218 0.365833 0.709479 H\n0.348163 0.536888 0.005942 H\n0.536888 0.651837 0.255942 H\n0.463112 0.348163 0.755942 H\n0.651837 0.463112 0.505942 H\n0.034516 0.574158 0.914709 H\n0.574158 0.965484 0.164709 H\n0.425842 0.034516 0.664709 H\n0.965484 0.425842 0.414709 H\n0.035919 0.879238 0.039076 H\n0.879238 0.964081 0.289076 H\n0.120762 0.035919 0.789076 H\n0.964081 0.120762 0.539076 H\n0.348945 0.841241 0.130856 H\n0.841241 0.651055 0.380856 H\n0.158759 0.348945 0.880856 H\n0.651055 0.158759 0.630856 H\n0.220507 0.623748 0.885794 H\n0.623748 0.779493 0.135794 H\n0.376252 0.220507 0.635794 H\n0.779493 0.376252 0.385794 H\n0.098210 0.757257 0.898530 H\n0.757257 0.901790 0.148530 H\n0.242743 0.098210 0.648530 H\n0.901790 0.242743 0.398530 H\n0.221703 0.861973 0.982736 H\n0.861973 0.778297 0.232736 H\n0.138027 0.221703 0.732736 H\n0.778297 0.138027 0.482736 H\n0.343629 0.728032 0.970139 H\n0.728032 0.656371 0.220139 H\n0.271968 0.343629 0.720139 H\n0.656371 0.271968 0.470139 H\n0.432522 0.587895 0.521956 H\n0.587895 0.567478 0.771956 H\n0.412105 0.432522 0.271956 H\n0.567478 0.412105 0.021956 H\n0.357890 0.894388 0.429781 H\n0.894388 0.642110 0.679781 H\n0.105612 0.357890 0.179781 H\n0.642110 0.105612 0.929781 H\n0.050619 0.851756 0.537723 H\n0.851756 0.949381 0.787723 H\n0.148244 0.050619 0.287723 H\n0.949381 0.148244 0.037723 H\n0.297153 0.789824 0.719413 H\n0.789824 0.702847 0.969413 H\n0.210176 0.297153 0.469413 H\n0.702847 0.210176 0.219413 H\n",
"nsites": 112,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.7269417763217906,
"density_atomic": 0.09708835223749214,
"volume": 1153.5884317619461,
"volume_molar": 6.202742781409013,
"formula_full": "B40 H72",
"formula_reduced": "B5H9",
"formula_anonymous": "A5B9",
"energy": -529.86230164,
"energy_per_atom": -4.7309134075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.97430164,
"band_gap": 5.964700000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.204000Z",
"spacegroup": 78
},
{
"id": "mp-706621",
"created_at": "2022-09-04T14:46:19.787598Z",
"structure_string": "K2 B10 H16 O24\n1.0\n4.543777 -5.599529 0.000000\n4.543777 5.599529 0.000000\n0.000000 0.000000 11.176994\nK B H O\n2 10 16 24\ndirect\n0.492771 0.492771 0.500000 K\n0.992771 0.992771 0.000000 K\n0.894814 0.894814 0.500000 B\n0.394814 0.394814 0.000000 B\n0.895671 0.704626 0.688251 B\n0.704626 0.895671 0.311749 B\n0.395671 0.204626 0.811749 B\n0.204626 0.395671 0.188251 B\n0.930318 0.041129 0.704714 B\n0.041129 0.930318 0.295286 B\n0.430318 0.541129 0.795286 B\n0.541129 0.430318 0.204714 B\n0.527438 0.008785 0.489007 H\n0.008785 0.527438 0.510993 H\n0.027438 0.508785 0.010993 H\n0.508785 0.027438 0.989007 H\n0.308093 0.013375 0.480021 H\n0.013375 0.308093 0.519979 H\n0.808093 0.513375 0.019979 H\n0.513375 0.808093 0.980021 H\n0.398010 0.049588 0.666093 H\n0.049588 0.398010 0.333907 H\n0.898010 0.549588 0.833907 H\n0.549588 0.898010 0.166093 H\n0.939188 0.314172 0.746268 H\n0.314172 0.939188 0.253732 H\n0.439188 0.814172 0.753732 H\n0.814172 0.439188 0.246268 H\n0.884610 0.712681 0.566007 O\n0.712681 0.884610 0.433993 O\n0.384610 0.212681 0.933993 O\n0.212681 0.384610 0.066007 O\n0.922426 0.058158 0.582844 O\n0.058158 0.922426 0.417156 O\n0.422426 0.558158 0.917156 O\n0.558158 0.422426 0.082844 O\n0.918109 0.865957 0.759440 O\n0.865957 0.918109 0.240560 O\n0.418109 0.365957 0.740560 O\n0.365957 0.418109 0.259440 O\n0.886334 0.533676 0.744091 O\n0.533676 0.886334 0.255909 O\n0.386334 0.033676 0.755909 O\n0.033676 0.386334 0.244091 O\n0.953676 0.191693 0.781389 O\n0.191693 0.953676 0.218611 O\n0.453676 0.691693 0.718611 O\n0.691693 0.453676 0.281389 O\n0.427913 0.071790 0.520240 O\n0.071790 0.427913 0.479760 O\n0.927913 0.571790 0.979760 O\n0.571790 0.927913 0.020240 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"K",
"B",
"H",
"O"
],
"chemical_system": "B-H-K-O",
"density": 1.7121183726843212,
"density_atomic": 0.09142812704539044,
"volume": 568.7527643892788,
"volume_molar": 6.5867484707526005,
"formula_full": "K2 B10 H16 O24",
"formula_reduced": "KB5(H2O3)4",
"formula_anonymous": "AB5C8D12",
"energy": -352.66821688,
"energy_per_atom": -6.782081093846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.18021688,
"band_gap": 5.635,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.698000Z",
"spacegroup": 41
},
{
"id": "mp-6920",
"created_at": "2022-09-04T14:43:10.109401Z",
"structure_string": "K1 N1 O3\n1.0\n3.462864 -2.771030 0.000000\n3.462864 2.771030 0.000000\n1.245449 0.000000 4.256630\nK N O\n1 1 3\ndirect\n0.994618 0.994618 0.994618 K\n0.435893 0.435893 0.435893 N\n0.169988 0.566750 0.566750 O\n0.566750 0.566750 0.169988 O\n0.566750 0.169988 0.566750 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"N",
"O"
],
"chemical_system": "K-N-O",
"density": 2.0551401258445376,
"density_atomic": 0.061206485668291996,
"volume": 81.69068923671676,
"volume_molar": 9.83905658729851,
"formula_full": "K1 N1 O3",
"formula_reduced": "KNO3",
"formula_anonymous": "ABC3",
"energy": -31.41197067,
"energy_per_atom": -6.282394134,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.35097067,
"band_gap": 2.9813,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.250000Z",
"spacegroup": 160
},
{
"id": "mp-555825",
"created_at": "2022-09-04T14:43:22.499370Z",
"structure_string": "Na16 Sc8 Si16 O52\n1.0\n5.355489 0.000000 0.000000\n0.000000 14.365990 0.000000\n0.000000 0.000000 14.591535\nNa Sc Si O\n16 8 16 52\ndirect\n0.807229 0.948853 0.211542 Na\n0.176197 0.422341 0.914978 Na\n0.780107 0.301702 0.835242 Na\n0.219893 0.698298 0.335242 Na\n0.826051 0.670483 0.622179 Na\n0.692771 0.448853 0.211542 Na\n0.173949 0.329517 0.122179 Na\n0.307229 0.551147 0.711542 Na\n0.676197 0.077659 0.414978 Na\n0.323803 0.922341 0.914978 Na\n0.823803 0.577659 0.414978 Na\n0.280107 0.198298 0.335242 Na\n0.719893 0.801702 0.835242 Na\n0.192771 0.051147 0.711542 Na\n0.673949 0.170483 0.622179 Na\n0.326051 0.829517 0.122179 Na\n0.690019 0.330232 0.420573 Sc\n0.809981 0.830232 0.420573 Sc\n0.349878 0.079259 0.127149 Sc\n0.190019 0.169768 0.920573 Sc\n0.150122 0.579259 0.127149 Sc\n0.650122 0.920741 0.627149 Sc\n0.849878 0.420741 0.627149 Sc\n0.309981 0.669768 0.920573 Sc\n0.350674 0.522513 0.500058 Si\n0.298910 0.941534 0.320024 Si\n0.327253 0.726851 0.545867 Si\n0.701090 0.058466 0.820024 Si\n0.149326 0.022513 0.500058 Si\n0.649326 0.477487 0.000058 Si\n0.672747 0.273149 0.045867 Si\n0.172747 0.226851 0.545867 Si\n0.825373 0.193606 0.227785 Si\n0.827253 0.773149 0.045867 Si\n0.201090 0.441534 0.320024 Si\n0.674627 0.693606 0.227785 Si\n0.798910 0.558466 0.820024 Si\n0.174627 0.806394 0.727785 Si\n0.325373 0.306394 0.727785 Si\n0.850674 0.977487 0.000058 Si\n0.887068 0.144862 0.841142 O\n0.481440 0.626575 0.524189 O\n0.567558 0.771012 0.989071 O\n0.792456 0.967498 0.887317 O\n0.683175 0.724372 0.336099 O\n0.316825 0.275628 0.836099 O\n0.207544 0.032502 0.387317 O\n0.707544 0.467498 0.887317 O\n0.110861 0.173488 0.193929 O\n0.633586 0.106971 0.216539 O\n0.755275 0.531367 0.711942 O\n0.962572 0.308104 0.530734 O\n0.432442 0.228988 0.489071 O\n0.932442 0.271012 0.989071 O\n0.591336 0.925384 0.347055 O\n0.074517 0.053502 0.015550 O\n0.925483 0.946498 0.515550 O\n0.091336 0.574616 0.847055 O\n0.729200 0.282573 0.159000 O\n0.067558 0.728988 0.489071 O\n0.389139 0.673488 0.193929 O\n0.462572 0.191896 0.030734 O\n0.574517 0.446498 0.515550 O\n0.244725 0.468633 0.211942 O\n0.596175 0.985248 0.058134 O\n0.018560 0.126575 0.524189 O\n0.889139 0.826512 0.693929 O\n0.425483 0.553502 0.015550 O\n0.903825 0.485248 0.058134 O\n0.112932 0.855138 0.341142 O\n0.366414 0.893029 0.716539 O\n0.408664 0.074616 0.847055 O\n0.270800 0.717427 0.659000 O\n0.908664 0.425384 0.347055 O\n0.096175 0.514752 0.558134 O\n0.610861 0.326512 0.693929 O\n0.744725 0.031367 0.711942 O\n0.183175 0.775628 0.836099 O\n0.770800 0.782573 0.159000 O\n0.229200 0.217427 0.659000 O\n0.387068 0.355138 0.341142 O\n0.255275 0.968633 0.211942 O\n0.816825 0.224372 0.336099 O\n0.866414 0.606971 0.216539 O\n0.981440 0.873425 0.024189 O\n0.133586 0.393029 0.716539 O\n0.537428 0.808104 0.530734 O\n0.037428 0.691896 0.030734 O\n0.403825 0.014752 0.558134 O\n0.612932 0.644862 0.841142 O\n0.518560 0.373425 0.024189 O\n0.292456 0.532502 0.387317 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Na",
"Sc",
"Si",
"O"
],
"chemical_system": "Na-O-Sc-Si",
"density": 2.971354959312847,
"density_atomic": 0.08195060323386172,
"volume": 1122.6274898484933,
"volume_molar": 7.3485008314272795,
"formula_full": "Na16 Sc8 Si16 O52",
"formula_reduced": "Na4Sc2Si4O13",
"formula_anonymous": "A2B4C4D13",
"energy": -706.36036303,
"energy_per_atom": -7.677830032934783,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -670.63636303,
"band_gap": 4.6001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.875000Z",
"spacegroup": 33
},
{
"id": "mp-5078",
"created_at": "2022-09-04T14:43:23.593995Z",
"structure_string": "Sr2 Zn2 F8\n1.0\n-2.768084 2.768084 5.933477\n2.768084 -2.768084 5.933477\n2.768084 2.768084 -5.933477\nSr Zn F\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.422339 0.841336 0.096366 F\n0.075972 0.672339 0.081003 F\n0.591336 0.994969 0.918997 F\n0.744969 0.325972 0.903634 F\n0.005031 0.924028 0.596366 F\n0.158664 0.255031 0.581003 F\n0.674028 0.577661 0.418997 F\n0.327661 0.408664 0.403634 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"Zn",
"F"
],
"chemical_system": "F-Sr-Zn",
"density": 4.182439557490902,
"density_atomic": 0.06598625201984376,
"volume": 181.85606293249222,
"volume_molar": 9.12635674199072,
"formula_full": "Sr2 Zn2 F8",
"formula_reduced": "SrZnF4",
"formula_anonymous": "ABC4",
"energy": -62.21058027999999,
"energy_per_atom": -5.184215023333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.51458027999999,
"band_gap": 5.0642,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.305000Z",
"spacegroup": 88
},
{
"id": "mp-1029517",
"created_at": "2022-09-04T14:43:16.703003Z",
"structure_string": "Li56 Bi8 N32\n1.0\n10.125790 0.000000 0.000000\n0.000000 10.125790 0.000000\n0.000000 0.000000 10.125790\nLi Bi N\n56 8 32\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.500000 0.250000 Li\n0.500000 0.750000 0.000000 Li\n0.250000 0.000000 0.500000 Li\n0.500000 0.250000 0.000000 Li\n0.750000 0.000000 0.500000 Li\n0.000000 0.500000 0.750000 Li\n0.253875 0.746125 0.253875 Li\n0.746125 0.253875 0.253875 Li\n0.253875 0.253875 0.746125 Li\n0.746125 0.746125 0.746125 Li\n0.753875 0.753875 0.246125 Li\n0.246125 0.753875 0.753875 Li\n0.753875 0.246125 0.753875 Li\n0.246125 0.246125 0.246125 Li\n0.500000 0.500000 0.229611 Li\n0.500000 0.770389 0.500000 Li\n0.229611 0.500000 0.500000 Li\n0.500000 0.229611 0.500000 Li\n0.770389 0.500000 0.500000 Li\n0.500000 0.500000 0.770389 Li\n0.000000 0.729611 0.000000 Li\n0.000000 0.000000 0.270389 Li\n0.729611 0.000000 0.000000 Li\n0.000000 0.000000 0.729611 Li\n0.270389 0.000000 0.000000 Li\n0.000000 0.270389 0.000000 Li\n0.504460 0.730153 0.251279 Li\n0.269847 0.748721 0.504460 Li\n0.251279 0.495540 0.269847 Li\n0.495540 0.269847 0.251279 Li\n0.730153 0.251279 0.504460 Li\n0.748721 0.504460 0.269847 Li\n0.504460 0.269847 0.748721 Li\n0.269847 0.251279 0.495540 Li\n0.251279 0.504460 0.730153 Li\n0.495540 0.730153 0.748721 Li\n0.730153 0.748721 0.495540 Li\n0.748721 0.495540 0.730153 Li\n0.004460 0.751279 0.230153 Li\n0.769847 0.004460 0.248721 Li\n0.751279 0.769847 0.995540 Li\n0.995540 0.751279 0.769847 Li\n0.230153 0.004460 0.751279 Li\n0.248721 0.769847 0.004460 Li\n0.004460 0.248721 0.769847 Li\n0.769847 0.995540 0.751279 Li\n0.751279 0.230153 0.004460 Li\n0.995540 0.248721 0.230153 Li\n0.230153 0.995540 0.248721 Li\n0.248721 0.230153 0.995540 Li\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.250000 Bi\n0.000000 0.750000 0.500000 Bi\n0.250000 0.500000 0.000000 Bi\n0.000000 0.250000 0.500000 Bi\n0.750000 0.500000 0.000000 Bi\n0.500000 0.000000 0.750000 Bi\n0.376621 0.623379 0.376621 N\n0.623379 0.376621 0.376621 N\n0.376621 0.376621 0.623379 N\n0.623379 0.623379 0.623379 N\n0.876621 0.876621 0.123379 N\n0.123379 0.876621 0.876621 N\n0.876621 0.123379 0.876621 N\n0.123379 0.123379 0.123379 N\n0.377184 0.874782 0.127302 N\n0.125218 0.872698 0.377184 N\n0.127302 0.622816 0.125218 N\n0.622816 0.125218 0.127302 N\n0.874782 0.127302 0.377184 N\n0.872698 0.377184 0.125218 N\n0.377184 0.125218 0.872698 N\n0.125218 0.127302 0.622816 N\n0.127302 0.377184 0.874782 N\n0.622816 0.874782 0.872698 N\n0.874782 0.872698 0.622816 N\n0.872698 0.622816 0.874782 N\n0.877184 0.627302 0.374782 N\n0.625218 0.877184 0.372698 N\n0.627302 0.625218 0.122816 N\n0.122816 0.627302 0.625218 N\n0.374782 0.877184 0.627302 N\n0.372698 0.625218 0.877184 N\n0.877184 0.372698 0.625218 N\n0.625218 0.122816 0.627302 N\n0.627302 0.374782 0.877184 N\n0.122816 0.372698 0.374782 N\n0.374782 0.122816 0.372698 N\n0.372698 0.374782 0.122816 N\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Li",
"Bi",
"N"
],
"chemical_system": "Bi-Li-N",
"density": 4.012549078304038,
"density_atomic": 0.09246651384868387,
"volume": 1038.2136841137806,
"volume_molar": 6.512780150720169,
"formula_full": "Li56 Bi8 N32",
"formula_reduced": "Li7BiN4",
"formula_anonymous": "AB4C7",
"energy": -439.51907118,
"energy_per_atom": -4.578323658125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.96707118000006,
"band_gap": 1.1365000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.525000Z",
"spacegroup": 218
},
{
"id": "mp-1520117",
"created_at": "2022-09-04T14:43:14.584091Z",
"structure_string": "K1 Sr1 La1 Se1 O6\n1.0\n0.000000 -4.169344 -4.169344\n4.169344 0.000000 -4.169344\n4.169344 -4.169344 0.000000\nK Sr La Se O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Se\n0.720305 0.279695 0.279695 O\n0.279695 0.720305 0.720305 O\n0.720305 0.279695 0.720305 O\n0.279695 0.720305 0.279695 O\n0.720305 0.720305 0.279695 O\n0.279695 0.279695 0.720305 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"La",
"Se",
"O"
],
"chemical_system": "K-La-O-Se-Sr",
"density": 5.04708781521125,
"density_atomic": 0.06898692980618404,
"volume": 144.9549940560421,
"volume_molar": 8.72939378070449,
"formula_full": "K1 Sr1 La1 Se1 O6",
"formula_reduced": "KSrLaSeO6",
"formula_anonymous": "ABCDE6",
"energy": -65.05198848,
"energy_per_atom": -6.505198848000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.92998848,
"band_gap": 2.1093,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.502000Z",
"spacegroup": 216
},
{
"id": "mp-28281",
"created_at": "2022-09-04T14:43:22.523619Z",
"structure_string": "H16 I12 N4\n1.0\n6.835426 0.000000 0.000000\n0.000000 9.896637 0.000000\n0.000000 0.000000 10.884867\nH I N\n16 12 4\ndirect\n0.625942 0.467752 0.173379 H\n0.125942 0.532248 0.826621 H\n0.374058 0.967752 0.326621 H\n0.874058 0.032248 0.673379 H\n0.374058 0.532248 0.826621 H\n0.874058 0.467752 0.173379 H\n0.625942 0.032248 0.673379 H\n0.125942 0.967752 0.326621 H\n0.250000 0.394419 0.775267 H\n0.250000 0.066292 0.426993 H\n0.750000 0.894419 0.724733 H\n0.250000 0.105581 0.275267 H\n0.250000 0.433708 0.926993 H\n0.750000 0.566292 0.073007 H\n0.750000 0.933708 0.573007 H\n0.750000 0.605581 0.224733 H\n0.250000 0.946552 0.874794 I\n0.750000 0.234053 0.921822 I\n0.750000 0.265947 0.421822 I\n0.250000 0.734053 0.578178 I\n0.250000 0.765947 0.078178 I\n0.750000 0.053448 0.125206 I\n0.750000 0.446552 0.625206 I\n0.250000 0.553448 0.374794 I\n0.250000 0.151250 0.658490 I\n0.750000 0.848750 0.341510 I\n0.750000 0.651250 0.841510 I\n0.250000 0.348750 0.158490 I\n0.250000 0.026686 0.338356 N\n0.750000 0.526686 0.161644 N\n0.750000 0.973314 0.661644 N\n0.250000 0.473314 0.838356 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"H",
"I",
"N"
],
"chemical_system": "H-I-N",
"density": 3.596958835443735,
"density_atomic": 0.043458389143009785,
"volume": 736.3365424037387,
"volume_molar": 13.857257203396946,
"formula_full": "H16 I12 N4",
"formula_reduced": "H4I3N",
"formula_anonymous": "AB3C4",
"energy": -123.15046673,
"energy_per_atom": -3.8484520853125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.15846673,
"band_gap": 1.8564,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.989000Z",
"spacegroup": 62
},
{
"id": "mp-1517648",
"created_at": "2022-09-04T14:43:14.636364Z",
"structure_string": "Ba8 La4 V4 O24\n1.0\n8.556376 0.000000 0.000000\n-0.000000 8.556376 0.000000\n0.000000 0.000000 8.556376\nBa La V O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 La\n0.750000 0.250000 0.250000 La\n0.250000 0.750000 0.250000 La\n0.250000 0.250000 0.750000 La\n0.250000 0.250000 0.250000 V\n0.250000 0.750000 0.750000 V\n0.750000 0.250000 0.750000 V\n0.750000 0.750000 0.250000 V\n0.233446 0.268259 0.473416 O\n0.233446 0.731741 0.526584 O\n0.766554 0.268259 0.526584 O\n0.766554 0.731741 0.473416 O\n0.268259 0.473416 0.233446 O\n0.731741 0.526584 0.233446 O\n0.268259 0.526584 0.766554 O\n0.731741 0.473416 0.766554 O\n0.473416 0.233446 0.268259 O\n0.526584 0.233446 0.731741 O\n0.526584 0.766554 0.268259 O\n0.473416 0.766554 0.731741 O\n0.266554 0.231741 0.026584 O\n0.266554 0.768259 0.973416 O\n0.733446 0.231741 0.973416 O\n0.733446 0.768259 0.026584 O\n0.231741 0.026584 0.266554 O\n0.768259 0.973416 0.266554 O\n0.231741 0.973416 0.733446 O\n0.768259 0.026584 0.733446 O\n0.026584 0.266554 0.231741 O\n0.973416 0.266554 0.768259 O\n0.973416 0.733446 0.231741 O\n0.026584 0.733446 0.768259 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"La",
"V",
"O"
],
"chemical_system": "Ba-La-O-V",
"density": 5.943100648495937,
"density_atomic": 0.06385433827897916,
"volume": 626.4257226383004,
"volume_molar": 9.431059693531408,
"formula_full": "Ba8 La4 V4 O24",
"formula_reduced": "Ba2LaVO6",
"formula_anonymous": "ABC2D6",
"energy": -313.72219881,
"energy_per_atom": -7.84305497025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.43419881,
"band_gap": 1.7202000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.913000Z",
"spacegroup": 201
},
{
"id": "mp-1519780",
"created_at": "2022-09-04T14:43:23.644996Z",
"structure_string": "K4 La4 Y4 Bi4 O24\n1.0\n8.467824 0.000000 0.000000\n0.000000 8.592039 0.000000\n0.000000 0.000000 8.592186\nK La Y Bi O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n-0.000000 0.500000 -0.000000 K\n-0.000000 -0.000000 0.500000 K\n-0.000000 0.500000 0.500000 La\n0.500000 -0.000000 -0.000000 La\n-0.000000 0.000000 -0.000000 La\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.250000 Y\n0.750000 0.250000 0.750000 Y\n0.250000 0.750000 0.750000 Y\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.993815 0.210987 0.275241 O\n0.006185 0.789013 0.275241 O\n0.006185 0.210987 0.724759 O\n0.993815 0.789013 0.724759 O\n0.282290 0.994248 0.191087 O\n0.282290 0.005752 0.808913 O\n0.717710 0.005752 0.191087 O\n0.717710 0.994248 0.808913 O\n0.208381 0.259500 0.993470 O\n0.791619 0.259500 0.006530 O\n0.208381 0.740500 0.006530 O\n0.791619 0.740500 0.993470 O\n0.506185 0.289013 0.224759 O\n0.493815 0.710987 0.224759 O\n0.493815 0.289013 0.775241 O\n0.506185 0.710987 0.775241 O\n0.217710 0.505752 0.308913 O\n0.217710 0.494248 0.691087 O\n0.782290 0.494248 0.308913 O\n0.782290 0.505752 0.691087 O\n0.291619 0.240500 0.506530 O\n0.708381 0.240500 0.493470 O\n0.291619 0.759500 0.493470 O\n0.708381 0.759500 0.506530 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"La",
"Y",
"Bi",
"O"
],
"chemical_system": "Bi-K-La-O-Y",
"density": 6.076410987346035,
"density_atomic": 0.0639864858026427,
"volume": 625.1320024571183,
"volume_molar": 9.41158228094358,
"formula_full": "K4 La4 Y4 Bi4 O24",
"formula_reduced": "KLaYBiO6",
"formula_anonymous": "ABCDE6",
"energy": -291.59669311,
"energy_per_atom": -7.28991732775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.10869311,
"band_gap": 1.7059000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.025000Z",
"spacegroup": 48
}
]
}