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=is_gap_direct&page=12112",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12110",
"results": [
{
"id": "mp-680205",
"created_at": "2022-09-04T14:39:48.114419Z",
"structure_string": "Pb15 I30\n1.0\n2.325200 -4.027365 0.000000\n2.325200 4.027365 0.000000\n0.000000 0.000000 110.036465\nPb I\n15 30\ndirect\n0.000000 0.000000 0.016646 Pb\n0.333333 0.666667 0.949989 Pb\n0.333333 0.666667 0.616681 Pb\n0.333333 0.666667 0.416643 Pb\n0.333333 0.666667 0.483309 Pb\n0.333333 0.666667 0.816688 Pb\n0.000000 0.000000 0.350048 Pb\n0.333333 0.666667 0.683340 Pb\n0.333333 0.666667 0.216632 Pb\n0.000000 0.000000 0.550017 Pb\n0.333333 0.666667 0.083353 Pb\n0.333333 0.666667 0.283296 Pb\n0.000000 0.000000 0.150012 Pb\n0.333333 0.666667 0.883338 Pb\n0.000000 0.000000 0.750003 Pb\n0.333333 0.666667 0.732942 I\n0.666667 0.333333 0.567099 I\n0.666667 0.333333 0.167069 I\n0.666667 0.333333 0.367088 I\n0.666667 0.333333 0.900421 I\n0.666667 0.333333 0.967079 I\n0.666667 0.333333 0.633774 I\n0.000000 0.000000 0.266244 I\n0.666667 0.333333 0.233721 I\n0.333333 0.666667 0.532922 I\n0.000000 0.000000 0.399590 I\n0.666667 0.333333 0.700387 I\n0.000000 0.000000 0.866245 I\n0.666667 0.333333 0.767100 I\n0.000000 0.000000 0.466260 I\n0.666667 0.333333 0.433737 I\n0.000000 0.000000 0.199571 I\n0.666667 0.333333 0.100453 I\n0.000000 0.000000 0.599587 I\n0.333333 0.666667 0.999569 I\n0.333333 0.666667 0.132905 I\n0.000000 0.000000 0.066245 I\n0.666667 0.333333 0.033718 I\n0.666667 0.333333 0.300403 I\n0.333333 0.666667 0.332933 I\n0.000000 0.000000 0.932912 I\n0.666667 0.333333 0.833780 I\n0.000000 0.000000 0.666252 I\n0.000000 0.000000 0.799610 I\n0.666667 0.333333 0.500390 I\n",
"nsites": 45,
"nelements": 2,
"elements": [
"Pb",
"I"
],
"chemical_system": "I-Pb",
"density": 5.571880230970462,
"density_atomic": 0.021835572468742927,
"volume": 2060.8573493741173,
"volume_molar": 27.579495653803185,
"formula_full": "Pb15 I30",
"formula_reduced": "PbI2",
"formula_anonymous": "AB2",
"energy": -142.7126019,
"energy_per_atom": -3.1713911533333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.3426019,
"band_gap": 2.3541,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022691,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.270000Z",
"spacegroup": 156
},
{
"id": "mp-1517595",
"created_at": "2022-09-04T14:39:48.120712Z",
"structure_string": "Ba1 Ca1 Cr1 Bi1 O6\n1.0\n-0.000000 -4.112596 -4.112596\n4.112596 -0.000000 -4.112596\n4.112596 -4.112596 0.000000\nBa Ca Cr Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 -0.000000 Bi\n0.744435 0.255565 0.255565 O\n0.255565 0.744435 0.744435 O\n0.744435 0.255565 0.744435 O\n0.255565 0.744435 0.255565 O\n0.744435 0.744435 0.255565 O\n0.255565 0.255565 0.744435 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Cr",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-Cr-O",
"density": 6.378512991335921,
"density_atomic": 0.07188228234473779,
"volume": 139.11633957365657,
"volume_molar": 8.377781789285184,
"formula_full": "Ba1 Ca1 Cr1 Bi1 O6",
"formula_reduced": "BaCaCrBiO6",
"formula_anonymous": "ABCDE6",
"energy": -69.92760018,
"energy_per_atom": -6.992760018,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.80660018,
"band_gap": 0.1804000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.509000Z",
"spacegroup": 216
},
{
"id": "mp-36358",
"created_at": "2022-09-04T14:40:00.197215Z",
"structure_string": "Ca2 Gd4 S8\n1.0\n-4.217583 4.217583 4.223376\n4.217583 -4.217583 4.223376\n4.217583 4.217583 -4.223376\nCa Gd S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Ca\n0.375000 0.753087 0.878087 Gd\n0.246913 0.125000 0.621913 Gd\n0.875000 0.496913 0.121913 Gd\n0.503087 0.625000 0.378087 Gd\n0.485423 0.235073 0.104776 S\n0.619703 0.014927 0.750350 S\n0.764927 0.869703 0.250350 S\n0.130646 0.380297 0.395224 S\n0.264577 0.869354 0.249650 S\n0.619354 0.514577 0.749650 S\n0.130297 0.380646 0.895224 S\n0.985073 0.735423 0.604776 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Gd",
"S"
],
"chemical_system": "Ca-Gd-S",
"density": 5.336217470670494,
"density_atomic": 0.04658874595996577,
"volume": 300.5017566265973,
"volume_molar": 12.926170550233083,
"formula_full": "Ca2 Gd4 S8",
"formula_reduced": "Ca(GdS2)2",
"formula_anonymous": "AB2C4",
"energy": -126.53792529,
"energy_per_atom": -9.038423235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.51392529,
"band_gap": 1.4034,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0001026,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.207000Z",
"spacegroup": 122
},
{
"id": "mp-758932",
"created_at": "2022-09-04T14:40:00.236006Z",
"structure_string": "Li40 Fe8 H8 O32\n1.0\n8.954249 0.000000 0.000000\n0.000000 9.137809 0.000000\n0.000000 0.000000 10.813709\nLi Fe H O\n40 8 8 32\ndirect\n0.981592 0.584729 0.201966 Li\n0.981592 0.915271 0.201966 Li\n0.074057 0.065922 0.428855 Li\n0.074057 0.434078 0.428855 Li\n0.078432 0.750000 0.431612 Li\n0.118099 0.250000 0.976921 Li\n0.107963 0.569126 0.986585 Li\n0.107963 0.930874 0.986585 Li\n0.205018 0.588075 0.619937 Li\n0.205018 0.911925 0.619937 Li\n0.294982 0.088075 0.119937 Li\n0.294982 0.411925 0.119937 Li\n0.392037 0.069126 0.486585 Li\n0.392037 0.430874 0.486585 Li\n0.381901 0.750000 0.476921 Li\n0.421568 0.250000 0.931612 Li\n0.425943 0.565922 0.928855 Li\n0.425943 0.934078 0.928855 Li\n0.518408 0.084729 0.701966 Li\n0.518408 0.415271 0.701966 Li\n0.481592 0.584729 0.298034 Li\n0.481592 0.915271 0.298034 Li\n0.574057 0.065922 0.071145 Li\n0.574057 0.434078 0.071145 Li\n0.578432 0.750000 0.068388 Li\n0.618099 0.250000 0.523079 Li\n0.607963 0.569126 0.513415 Li\n0.607963 0.930874 0.513415 Li\n0.705018 0.588075 0.880063 Li\n0.705018 0.911925 0.880063 Li\n0.794982 0.088075 0.380063 Li\n0.794982 0.411925 0.380063 Li\n0.892037 0.069126 0.013415 Li\n0.892037 0.430874 0.013415 Li\n0.881901 0.750000 0.023079 Li\n0.921568 0.250000 0.568388 Li\n0.925943 0.934078 0.571145 Li\n0.925943 0.565922 0.571145 Li\n0.018408 0.084729 0.798034 Li\n0.018408 0.415271 0.798034 Li\n0.022621 0.250000 0.218181 Fe\n0.210854 0.250000 0.624473 Fe\n0.289146 0.750000 0.124473 Fe\n0.477379 0.750000 0.718181 Fe\n0.522621 0.250000 0.281819 Fe\n0.710854 0.250000 0.875527 Fe\n0.789146 0.750000 0.375527 Fe\n0.977379 0.750000 0.781819 Fe\n0.225369 0.582860 0.315270 H\n0.225369 0.917140 0.315270 H\n0.274631 0.082860 0.815270 H\n0.274631 0.417140 0.815270 H\n0.725369 0.582860 0.184730 H\n0.725369 0.917140 0.184730 H\n0.774631 0.082860 0.684730 H\n0.774631 0.417140 0.684730 H\n0.054574 0.750000 0.616053 O\n0.074378 0.417247 0.120567 O\n0.074378 0.082753 0.120567 O\n0.078920 0.415578 0.618972 O\n0.078920 0.084422 0.618972 O\n0.077385 0.750000 0.107378 O\n0.243820 0.074452 0.902501 O\n0.243820 0.425548 0.902501 O\n0.256180 0.574452 0.402501 O\n0.256180 0.925548 0.402501 O\n0.422615 0.250000 0.607378 O\n0.421080 0.584422 0.118972 O\n0.421080 0.915578 0.118972 O\n0.425622 0.582753 0.620567 O\n0.425622 0.917247 0.620567 O\n0.445426 0.250000 0.116053 O\n0.554574 0.750000 0.883947 O\n0.574378 0.082753 0.379433 O\n0.574378 0.417247 0.379433 O\n0.578920 0.084422 0.881028 O\n0.578920 0.415578 0.881028 O\n0.577385 0.750000 0.392622 O\n0.743820 0.074452 0.597499 O\n0.743820 0.425548 0.597499 O\n0.756180 0.574452 0.097499 O\n0.756180 0.925548 0.097499 O\n0.922615 0.250000 0.892622 O\n0.921080 0.915578 0.381028 O\n0.921080 0.584422 0.381028 O\n0.925622 0.917247 0.879433 O\n0.925622 0.582753 0.879433 O\n0.945426 0.250000 0.383947 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O",
"density": 2.3354934071087734,
"density_atomic": 0.09945731956041945,
"volume": 884.8016454589928,
"volume_molar": 6.055000060947351,
"formula_full": "Li40 Fe8 H8 O32",
"formula_reduced": "Li5FeHO4",
"formula_anonymous": "ABC4D5",
"energy": -492.37162626,
"energy_per_atom": -5.59513211659091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -452.33962626,
"band_gap": 2.069,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0019006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.072000Z",
"spacegroup": 62
},
{
"id": "mp-1033075",
"created_at": "2022-09-04T14:39:48.133106Z",
"structure_string": "Ca1 Mg6 Al1 O8\n1.0\n8.696700 -0.000000 -0.000000\n0.000000 4.403038 0.000000\n0.000000 0.000000 4.403038\nCa Mg Al O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.258072 -0.000000 0.500000 Mg\n0.741928 0.000000 0.500000 Mg\n0.258072 0.500000 -0.000000 Mg\n0.741928 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.248346 0.000000 -0.000000 O\n0.751654 -0.000000 0.000000 O\n0.264645 0.500000 0.500000 O\n0.735355 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": [
"Ca",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mg-O",
"density": 3.3573552664539608,
"density_atomic": 0.09489877938654133,
"volume": 168.60069332218558,
"volume_molar": 6.34585692137371,
"formula_full": "Ca1 Mg6 Al1 O8",
"formula_reduced": "CaMg6AlO8",
"formula_anonymous": "ABC6D8",
"energy": -100.39603616,
"energy_per_atom": -6.27475226,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.90003616,
"band_gap": 1.0974000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.906000Z",
"spacegroup": 123
},
{
"id": "mp-1113631",
"created_at": "2022-09-04T14:40:05.580806Z",
"structure_string": "Rb3 Cr1 F6\n1.0\n0.000000 4.603796 4.603796\n4.603796 0.000000 4.603796\n4.603796 4.603796 0.000000\nRb Cr F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Cr\n0.788359 0.211641 0.211641 F\n0.211641 0.788359 0.788359 F\n0.211641 0.788359 0.211641 F\n0.788359 0.211641 0.788359 F\n0.211641 0.211641 0.788359 F\n0.788359 0.788359 0.211641 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Cr",
"F"
],
"chemical_system": "Cr-F-Rb",
"density": 3.5940526326408873,
"density_atomic": 0.05124149482801307,
"volume": 195.15433797479943,
"volume_molar": 11.752468932088554,
"formula_full": "Rb3 Cr1 F6",
"formula_reduced": "Rb3CrF6",
"formula_anonymous": "AB3C6",
"energy": -54.81221893,
"energy_per_atom": -5.481221893,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.04121893,
"band_gap": 4.3963,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9997844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.881000Z",
"spacegroup": 225
},
{
"id": "mp-777731",
"created_at": "2022-09-04T14:39:57.762322Z",
"structure_string": "Ba24 Y4 Br60\n1.0\n8.058559 7.867328 0.000000\n-8.058559 7.867328 0.000000\n0.000000 0.828973 32.363407\nBa Y Br\n24 4 60\ndirect\n0.026322 0.015531 0.382549 Ba\n0.015531 0.026322 0.882549 Ba\n0.462709 0.947593 0.361117 Ba\n0.251889 0.198954 0.254166 Ba\n0.947593 0.462709 0.861117 Ba\n0.198954 0.251889 0.754166 Ba\n0.084499 0.448606 0.369325 Ba\n0.326407 0.221379 0.475224 Ba\n0.448606 0.084499 0.869325 Ba\n0.221379 0.326407 0.975224 Ba\n0.550464 0.397523 0.354382 Ba\n0.397523 0.550464 0.854382 Ba\n0.602477 0.449536 0.145618 Ba\n0.449536 0.602477 0.645618 Ba\n0.778621 0.673593 0.024776 Ba\n0.551394 0.915501 0.130675 Ba\n0.673593 0.778621 0.524776 Ba\n0.915501 0.551394 0.630675 Ba\n0.801046 0.748111 0.245834 Ba\n0.052407 0.537291 0.138883 Ba\n0.748111 0.801046 0.745834 Ba\n0.537291 0.052407 0.638883 Ba\n0.984469 0.973678 0.117451 Ba\n0.973678 0.984469 0.617451 Ba\n0.287075 0.240214 0.112291 Y\n0.240214 0.287075 0.612291 Y\n0.759786 0.712925 0.387709 Y\n0.712925 0.759786 0.887709 Y\n0.104743 0.174931 0.053425 Br\n0.174931 0.104743 0.553425 Br\n0.081161 0.217411 0.168639 Br\n0.052283 0.248580 0.440347 Br\n0.217411 0.081161 0.668639 Br\n0.248580 0.052283 0.940347 Br\n0.243361 0.457581 0.065572 Br\n0.513678 0.166444 0.295681 Br\n0.457581 0.243361 0.565572 Br\n0.018650 0.719097 0.388425 Br\n0.166444 0.513678 0.795681 Br\n0.313499 0.439371 0.172462 Br\n0.719097 0.018650 0.888425 Br\n0.559740 0.169341 0.417274 Br\n0.300211 0.441220 0.301225 Br\n0.500152 0.254412 0.068681 Br\n0.030063 0.735056 0.066579 Br\n0.773409 0.991368 0.187905 Br\n0.439371 0.313499 0.672462 Br\n0.169341 0.559740 0.917274 Br\n0.441220 0.300211 0.801225 Br\n0.254412 0.500152 0.568681 Br\n0.735056 0.030063 0.566579 Br\n0.991368 0.773409 0.687905 Br\n0.458168 0.168178 0.177789 Br\n0.339247 0.459424 0.419253 Br\n0.050510 0.780612 0.192590 Br\n0.168178 0.458168 0.677789 Br\n0.459424 0.339247 0.919253 Br\n0.780612 0.050510 0.692590 Br\n0.219388 0.949490 0.307410 Br\n0.540576 0.660753 0.080747 Br\n0.831822 0.541832 0.322211 Br\n0.949490 0.219388 0.807410 Br\n0.660753 0.540576 0.580747 Br\n0.541832 0.831822 0.822211 Br\n0.008632 0.226591 0.312095 Br\n0.264944 0.969937 0.433421 Br\n0.745588 0.499848 0.431319 Br\n0.558780 0.699789 0.198775 Br\n0.830659 0.440260 0.082726 Br\n0.560629 0.686501 0.327538 Br\n0.226591 0.008632 0.812095 Br\n0.969937 0.264944 0.933421 Br\n0.499848 0.745588 0.931319 Br\n0.699789 0.558780 0.698775 Br\n0.440260 0.830659 0.582726 Br\n0.280903 0.981350 0.111575 Br\n0.686501 0.560629 0.827538 Br\n0.833556 0.486322 0.204319 Br\n0.981350 0.280903 0.611575 Br\n0.542419 0.756639 0.434428 Br\n0.486322 0.833556 0.704319 Br\n0.756639 0.542419 0.934428 Br\n0.751420 0.947717 0.059653 Br\n0.782589 0.918839 0.331361 Br\n0.947717 0.751420 0.559653 Br\n0.918839 0.782589 0.831361 Br\n0.825069 0.895257 0.446575 Br\n0.895257 0.825069 0.946575 Br\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ba",
"Y",
"Br"
],
"chemical_system": "Ba-Br-Y",
"density": 3.417562432446541,
"density_atomic": 0.02144439482934051,
"volume": 4103.636437415208,
"volume_molar": 28.082586652249223,
"formula_full": "Ba24 Y4 Br60",
"formula_reduced": "Ba6YBr15",
"formula_anonymous": "AB6C15",
"energy": -387.59286914,
"energy_per_atom": -4.4044644220454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.55286914,
"band_gap": 3.8411,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.873000Z",
"spacegroup": 15
},
{
"id": "mp-770700",
"created_at": "2022-09-04T14:39:45.160583Z",
"structure_string": "Li4 Ti6 O14\n1.0\n3.794958 0.000000 0.000000\n0.000000 7.846332 0.000000\n0.000000 1.501048 9.208910\nLi Ti O\n4 6 14\ndirect\n0.250000 0.698213 0.414845 Li\n0.250000 0.490686 0.856662 Li\n0.750000 0.509314 0.143338 Li\n0.750000 0.301787 0.585155 Li\n0.750000 0.842625 0.975785 Ti\n0.750000 0.956305 0.278083 Ti\n0.750000 0.725321 0.668962 Ti\n0.250000 0.274679 0.331038 Ti\n0.250000 0.043695 0.721917 Ti\n0.250000 0.157375 0.024215 Ti\n0.250000 0.909452 0.948214 O\n0.250000 0.007627 0.249806 O\n0.750000 0.819037 0.452406 O\n0.250000 0.791566 0.674024 O\n0.750000 0.643597 0.899103 O\n0.750000 0.760180 0.170569 O\n0.750000 0.510974 0.652761 O\n0.250000 0.489026 0.347239 O\n0.250000 0.239820 0.829431 O\n0.250000 0.356403 0.100897 O\n0.750000 0.208434 0.325976 O\n0.250000 0.180963 0.547594 O\n0.750000 0.992373 0.750194 O\n0.750000 0.090548 0.051786 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.2637870518510677,
"density_atomic": 0.08752444367588794,
"volume": 274.2091122438262,
"volume_molar": 6.880524465029003,
"formula_full": "Li4 Ti6 O14",
"formula_reduced": "Li2Ti3O7",
"formula_anonymous": "A2B3C7",
"energy": -200.63712841,
"energy_per_atom": -8.359880350416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.01912841,
"band_gap": 2.8666,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.530000Z",
"spacegroup": 11
},
{
"id": "mp-757822",
"created_at": "2022-09-04T14:40:03.158704Z",
"structure_string": "Li8 Co8 Si8 O32\n1.0\n5.110038 0.000000 0.000000\n0.000000 10.234586 0.000000\n0.000000 0.000000 13.245170\nLi Co Si O\n8 8 8 32\ndirect\n0.060855 0.038463 0.246350 Li\n0.559521 0.213557 0.999080 Li\n0.559521 0.286443 0.499080 Li\n0.060855 0.461537 0.746350 Li\n0.939145 0.538463 0.246350 Li\n0.440479 0.713557 0.999080 Li\n0.440479 0.786443 0.499080 Li\n0.939145 0.961537 0.746350 Li\n0.917800 0.033597 0.497612 Co\n0.557459 0.213767 0.249920 Co\n0.557459 0.286233 0.749920 Co\n0.917800 0.466403 0.997612 Co\n0.082200 0.533597 0.497612 Co\n0.442541 0.713767 0.249920 Co\n0.442541 0.786233 0.749920 Co\n0.082200 0.966403 0.997612 Co\n0.434945 0.033862 0.623769 Si\n0.055280 0.217602 0.872928 Si\n0.055280 0.282398 0.372928 Si\n0.434945 0.466138 0.123769 Si\n0.565055 0.533862 0.623769 Si\n0.944720 0.717602 0.872928 Si\n0.944720 0.782398 0.372928 Si\n0.565055 0.966138 0.123769 Si\n0.881204 0.992767 0.114397 O\n0.576098 0.974047 0.522180 O\n0.449846 0.041876 0.223688 O\n0.001121 0.059381 0.879402 O\n0.503542 0.190287 0.632116 O\n0.923542 0.213585 0.472987 O\n0.918245 0.281159 0.772226 O\n0.371272 0.248156 0.867746 O\n0.371272 0.251844 0.367746 O\n0.918245 0.218841 0.272226 O\n0.923542 0.286415 0.972987 O\n0.503542 0.309713 0.132116 O\n0.001121 0.440619 0.379402 O\n0.449846 0.458124 0.723688 O\n0.576098 0.525953 0.022180 O\n0.881204 0.507233 0.614397 O\n0.118796 0.492767 0.114397 O\n0.423902 0.474047 0.522180 O\n0.550154 0.541876 0.223688 O\n0.998879 0.559381 0.879402 O\n0.496458 0.690287 0.632116 O\n0.076458 0.713585 0.472987 O\n0.081755 0.781159 0.772226 O\n0.628728 0.748156 0.867746 O\n0.628728 0.751844 0.367746 O\n0.081755 0.718841 0.272226 O\n0.076458 0.786415 0.972987 O\n0.496458 0.809713 0.132116 O\n0.998879 0.940619 0.379402 O\n0.550154 0.958124 0.723688 O\n0.423902 0.025953 0.022180 O\n0.118796 0.007233 0.614397 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.029192174240288,
"density_atomic": 0.08084181973405348,
"volume": 692.7107799431534,
"volume_molar": 7.449288969262597,
"formula_full": "Li8 Co8 Si8 O32",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy": -404.23918785,
"energy_per_atom": -7.218556925892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.15118785,
"band_gap": 1.3102,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0004469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.593000Z",
"spacegroup": 29
},
{
"id": "mp-1227884",
"created_at": "2022-09-04T14:39:58.650332Z",
"structure_string": "Ca4 Zr8 Pb4 O24\n1.0\n8.278888 0.000000 0.000000\n0.041687 8.281468 0.000000\n0.046411 0.023490 8.290879\nCa Zr Pb O\n4 8 4 24\ndirect\n0.514680 0.509632 0.999052 Ca\n0.498451 0.013968 0.014055 Ca\n0.017218 0.012298 0.500395 Ca\n0.011018 0.500203 0.013703 Ca\n0.747866 0.749700 0.752333 Zr\n0.248454 0.249366 0.245446 Zr\n0.746007 0.242314 0.249109 Zr\n0.240072 0.250897 0.746726 Zr\n0.253248 0.743105 0.238485 Zr\n0.740226 0.241587 0.754173 Zr\n0.242649 0.749452 0.742520 Zr\n0.750848 0.741012 0.239069 Zr\n0.515791 0.514188 0.517475 Pb\n0.017249 0.012068 0.013886 Pb\n0.508531 0.997040 0.504593 Pb\n0.995616 0.509011 0.510308 Pb\n0.272282 0.187335 0.992008 O\n0.190732 0.990951 0.271349 O\n0.992701 0.275001 0.189402 O\n0.700808 0.763400 0.491183 O\n0.764491 0.491321 0.700288 O\n0.490585 0.692197 0.772322 O\n0.780156 0.674391 0.988167 O\n0.679497 0.989315 0.790237 O\n0.987459 0.785551 0.682949 O\n0.190543 0.265993 0.490611 O\n0.281143 0.489558 0.176085 O\n0.491221 0.185427 0.265598 O\n0.709072 0.487203 0.279152 O\n0.484723 0.291199 0.724448 O\n0.282601 0.714326 0.485589 O\n0.984832 0.221695 0.789402 O\n0.219784 0.787672 0.985720 O\n0.784015 0.986943 0.216439 O\n0.181254 0.500116 0.777851 O\n0.500977 0.773325 0.178258 O\n0.775114 0.184609 0.500343 O\n0.000692 0.689277 0.251190 O\n0.685155 0.272531 0.000150 O\n0.256236 0.998822 0.693930 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Zr",
"Pb",
"O"
],
"chemical_system": "Ca-O-Pb-Zr",
"density": 6.143072746808269,
"density_atomic": 0.07036878929447124,
"volume": 568.4338241576473,
"volume_molar": 8.557971254556103,
"formula_full": "Ca4 Zr8 Pb4 O24",
"formula_reduced": "CaZr2PbO6",
"formula_anonymous": "ABC2D6",
"energy": -339.39943261,
"energy_per_atom": -8.48498581525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.91143261,
"band_gap": 3.1314,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.395000Z",
"spacegroup": 1
},
{
"id": "mp-776064",
"created_at": "2022-09-04T14:39:57.781164Z",
"structure_string": "Li16 V8 P8 O32 F8\n1.0\n6.510645 0.000000 0.000000\n0.000000 10.752104 0.000000\n0.000000 0.000000 11.170775\nLi V P O F\n16 8 8 32 8\ndirect\n0.750000 0.026568 0.270711 Li\n0.250000 0.231231 0.084221 Li\n0.505896 0.239692 0.332069 Li\n0.994104 0.239692 0.332069 Li\n0.005896 0.260308 0.832069 Li\n0.494104 0.260308 0.832069 Li\n0.750000 0.268769 0.584221 Li\n0.250000 0.473432 0.770711 Li\n0.750000 0.526568 0.229289 Li\n0.250000 0.731231 0.415779 Li\n0.505896 0.739692 0.167931 Li\n0.994104 0.739692 0.167931 Li\n0.005896 0.760308 0.667931 Li\n0.494104 0.760308 0.667931 Li\n0.750000 0.768769 0.915779 Li\n0.250000 0.973432 0.729289 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.750000 0.020762 0.746128 P\n0.750000 0.245867 0.080070 P\n0.250000 0.254133 0.580070 P\n0.250000 0.479238 0.246128 P\n0.750000 0.520762 0.753872 P\n0.750000 0.745867 0.419930 P\n0.250000 0.754133 0.919930 P\n0.250000 0.979238 0.253872 P\n0.250000 0.028990 0.122292 O\n0.056070 0.034957 0.314865 O\n0.443930 0.034957 0.314865 O\n0.250000 0.110432 0.561652 O\n0.750000 0.165261 0.744620 O\n0.553695 0.195855 0.016688 O\n0.946305 0.195855 0.016688 O\n0.750000 0.215791 0.215694 O\n0.250000 0.284209 0.715694 O\n0.053695 0.304145 0.516688 O\n0.446305 0.304145 0.516688 O\n0.250000 0.334739 0.244620 O\n0.750000 0.389568 0.061652 O\n0.556070 0.465043 0.814865 O\n0.943930 0.465043 0.814865 O\n0.750000 0.471010 0.622292 O\n0.250000 0.528990 0.377708 O\n0.056070 0.534957 0.185135 O\n0.443930 0.534957 0.185135 O\n0.250000 0.610432 0.938348 O\n0.750000 0.665261 0.755380 O\n0.553695 0.695855 0.483312 O\n0.946305 0.695855 0.483312 O\n0.750000 0.715791 0.284306 O\n0.250000 0.784209 0.784306 O\n0.053695 0.804145 0.983312 O\n0.446305 0.804145 0.983312 O\n0.250000 0.834739 0.255380 O\n0.750000 0.889568 0.438348 O\n0.556070 0.965043 0.685135 O\n0.943930 0.965043 0.685135 O\n0.750000 0.971010 0.877708 O\n0.250000 0.052118 0.883352 F\n0.750000 0.128968 0.468718 F\n0.250000 0.371032 0.968718 F\n0.750000 0.447882 0.383352 F\n0.250000 0.552118 0.616648 F\n0.750000 0.628968 0.031282 F\n0.250000 0.871032 0.531282 F\n0.750000 0.947882 0.116648 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-O-P-V",
"density": 3.0373124036863803,
"density_atomic": 0.09207287831372359,
"volume": 781.9892385102976,
"volume_molar": 6.54062398210309,
"formula_full": "Li16 V8 P8 O32 F8",
"formula_reduced": "Li2VPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -511.33581697,
"energy_per_atom": -7.101886346805555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.05581697,
"band_gap": 2.4164000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.7029305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.835000Z",
"spacegroup": 62
},
{
"id": "mp-767589",
"created_at": "2022-09-04T14:39:57.782062Z",
"structure_string": "Li4 V4 F20\n1.0\n6.244201 0.000000 0.000000\n0.000000 6.384133 0.000000\n0.000000 0.000000 9.049623\nLi V F\n4 4 20\ndirect\n0.543509 0.778999 0.148213 Li\n0.043509 0.278999 0.351787 Li\n0.956491 0.778999 0.648213 Li\n0.456491 0.278999 0.851787 Li\n0.078961 0.000276 0.005566 V\n0.578961 0.500276 0.494434 V\n0.421039 0.000276 0.505566 V\n0.921039 0.500276 0.994434 V\n0.372984 0.000530 0.008431 F\n0.828752 0.192087 0.003582 F\n0.827093 0.807343 0.042984 F\n0.986373 0.473388 0.194253 F\n0.065751 0.041178 0.209485 F\n0.565751 0.541178 0.290515 F\n0.486373 0.973388 0.305747 F\n0.327093 0.307343 0.457016 F\n0.328752 0.692087 0.496418 F\n0.872984 0.500530 0.491569 F\n0.127016 0.000530 0.508431 F\n0.671248 0.192087 0.503582 F\n0.672907 0.807343 0.542984 F\n0.513627 0.473388 0.694253 F\n0.434249 0.041178 0.709485 F\n0.934249 0.541178 0.790515 F\n0.013627 0.973388 0.805747 F\n0.172907 0.307343 0.957016 F\n0.171248 0.692087 0.996418 F\n0.627016 0.500530 0.991569 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.8147180367697557,
"density_atomic": 0.07761555075731046,
"volume": 360.75244879149085,
"volume_molar": 7.75893580763232,
"formula_full": "Li4 V4 F20",
"formula_reduced": "LiVF5",
"formula_anonymous": "ABC5",
"energy": -166.82065813,
"energy_per_atom": -5.9578806475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.78065813,
"band_gap": 1.9594,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0002741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.218000Z",
"spacegroup": 33
}
]
}