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=12194",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12192",
"results": [
{
"id": "mp-8958",
"created_at": "2022-09-04T14:48:08.947505Z",
"structure_string": "Rb2 Pd4 F10\n1.0\n-3.252050 3.893970 5.458703\n3.252050 -3.893970 5.458703\n3.252050 3.893970 -5.458703\nRb Pd F\n2 4 10\ndirect\n0.644144 0.394144 0.250000 Rb\n0.355856 0.605856 0.750000 Rb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.949313 0.620355 0.808963 F\n0.050687 0.859650 0.671042 F\n0.688608 0.379645 0.828958 F\n0.311392 0.140350 0.691037 F\n0.050687 0.379645 0.191037 F\n0.949313 0.140350 0.328958 F\n0.343006 0.093006 0.250000 F\n0.656994 0.906994 0.750000 F\n0.688608 0.859650 0.308963 F\n0.311392 0.620355 0.171042 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Pd",
"F"
],
"chemical_system": "F-Pd-Rb",
"density": 4.7239312003642535,
"density_atomic": 0.05786563325314219,
"volume": 276.50263378274144,
"volume_molar": 10.407111132190002,
"formula_full": "Rb2 Pd4 F10",
"formula_reduced": "RbPd2F5",
"formula_anonymous": "AB2C5",
"energy": -72.02693151000001,
"energy_per_atom": -4.501683219375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.40693151,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997339,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.006000Z",
"spacegroup": 74
},
{
"id": "mp-550111",
"created_at": "2022-09-04T14:48:08.952968Z",
"structure_string": "Sm1 Bi2 Br1 O4\n1.0\n3.958292 0.000000 0.000000\n0.000000 3.958292 0.000000\n0.000000 0.000000 9.404330\nSm Bi Br O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.270089 Bi\n0.500000 0.500000 0.729911 Bi\n0.000000 0.000000 0.500000 Br\n0.500000 0.000000 0.152725 O\n0.500000 0.000000 0.847275 O\n0.000000 0.500000 0.847275 O\n0.000000 0.500000 0.152725 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Sm",
"Bi",
"Br",
"O"
],
"chemical_system": "Bi-Br-O-Sm",
"density": 8.026407564314274,
"density_atomic": 0.05429332878733751,
"volume": 147.34775300544456,
"volume_molar": 11.091861365856252,
"formula_full": "Sm1 Bi2 Br1 O4",
"formula_reduced": "SmBi2BrO4",
"formula_anonymous": "ABC2D4",
"energy": -52.99602831,
"energy_per_atom": -6.62450353875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.71402831,
"band_gap": 1.2782999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002138,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.611000Z",
"spacegroup": 123
},
{
"id": "mp-780789",
"created_at": "2022-09-04T14:48:08.976550Z",
"structure_string": "Li4 Co8 O4 F20\n1.0\n4.560964 0.000000 0.000000\n0.000000 4.991341 0.000000\n0.000000 0.080733 16.903106\nLi Co O F\n4 8 4 20\ndirect\n0.233484 0.744046 0.615440 Li\n0.246442 0.254013 0.384096 Li\n0.766516 0.744046 0.115440 Li\n0.753558 0.254013 0.884096 Li\n0.272181 0.221780 0.717508 Co\n0.277080 0.767782 0.940018 Co\n0.262618 0.757874 0.287868 Co\n0.251014 0.257301 0.049382 Co\n0.737382 0.757874 0.787868 Co\n0.722920 0.767782 0.440018 Co\n0.727819 0.221780 0.217509 Co\n0.748986 0.257301 0.549382 Co\n0.505504 0.926775 0.216617 O\n0.479078 0.894946 0.369619 O\n0.520922 0.894946 0.869619 O\n0.494496 0.926775 0.716617 O\n0.476440 0.927506 0.039974 F\n0.478347 0.413859 0.961718 F\n0.516438 0.435687 0.792720 F\n0.488868 0.407606 0.623343 F\n0.511132 0.407606 0.123343 F\n0.483562 0.435687 0.292720 F\n0.523560 0.927506 0.539974 F\n0.521653 0.413859 0.461718 F\n0.971965 0.576599 0.533269 F\n0.977993 0.085230 0.465303 F\n0.007769 0.576182 0.711912 F\n0.025283 0.068353 0.295309 F\n0.980197 0.591328 0.868975 F\n0.991994 0.093130 0.126930 F\n0.008006 0.093130 0.626930 F\n0.019803 0.591328 0.368975 F\n0.992231 0.576182 0.211912 F\n0.974717 0.068353 0.795309 F\n0.022007 0.085230 0.965303 F\n0.028035 0.576599 0.033269 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.070148829835236,
"density_atomic": 0.0935539438579634,
"volume": 384.8047288594948,
"volume_molar": 6.437078450848643,
"formula_full": "Li4 Co8 O4 F20",
"formula_reduced": "LiCo2OF5",
"formula_anonymous": "ABC2D5",
"energy": -200.4057918,
"energy_per_atom": -5.56682755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.3137918,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.531000Z",
"spacegroup": 7
},
{
"id": "mp-601227",
"created_at": "2022-09-04T14:48:08.983250Z",
"structure_string": "H48 W12 C16 S8 Cl36 O8\n1.0\n10.115470 0.000000 0.000000\n0.000000 11.181083 0.000000\n0.000000 10.937684 22.690898\nH W C S Cl O\n48 12 16 8 36 8\ndirect\n0.470810 0.434108 0.228076 H\n0.908555 0.051047 0.318047 H\n0.462513 0.728661 0.349888 H\n0.939611 0.594510 0.848970 H\n0.623185 0.506589 0.190174 H\n0.970810 0.565892 0.271924 H\n0.376815 0.493411 0.809826 H\n0.037487 0.728661 0.849888 H\n0.447360 0.039212 0.779637 H\n0.892597 0.063854 0.244544 H\n0.439611 0.405490 0.651030 H\n0.813820 0.389961 0.583209 H\n0.552640 0.960788 0.220363 H\n0.392597 0.936146 0.255456 H\n0.123185 0.493411 0.309826 H\n0.464319 0.563860 0.154652 H\n0.370077 0.242864 0.677629 H\n0.029190 0.434108 0.728076 H\n0.364863 0.452459 0.919893 H\n0.135137 0.452459 0.419893 H\n0.052640 0.039212 0.279637 H\n0.107403 0.936146 0.755456 H\n0.129923 0.242864 0.177629 H\n0.964319 0.436140 0.345348 H\n0.469292 0.539583 0.948993 H\n0.530708 0.460417 0.051007 H\n0.947360 0.960788 0.720363 H\n0.629923 0.757136 0.322371 H\n0.635137 0.547541 0.080107 H\n0.030708 0.539583 0.448993 H\n0.870077 0.757136 0.822371 H\n0.035681 0.563860 0.654652 H\n0.060389 0.405490 0.151030 H\n0.864863 0.547541 0.580107 H\n0.313820 0.610039 0.916791 H\n0.560389 0.594510 0.348970 H\n0.186180 0.610039 0.416791 H\n0.591445 0.051047 0.818047 H\n0.607403 0.063854 0.744544 H\n0.962513 0.271339 0.150112 H\n0.408555 0.948953 0.181953 H\n0.969292 0.460417 0.551007 H\n0.535681 0.436140 0.845348 H\n0.537487 0.271339 0.650112 H\n0.529190 0.565892 0.771924 H\n0.091445 0.948953 0.681953 H\n0.686180 0.389961 0.083209 H\n0.876815 0.506589 0.690174 H\n0.869805 0.217313 0.972428 W\n0.093938 0.093442 0.889835 W\n0.593938 0.906558 0.610165 W\n0.406062 0.093442 0.389835 W\n0.630195 0.217313 0.472428 W\n0.704039 0.899612 0.469544 W\n0.204039 0.100388 0.030456 W\n0.795961 0.899612 0.969544 W\n0.369805 0.782687 0.527572 W\n0.295961 0.100388 0.530456 W\n0.130195 0.782687 0.027572 W\n0.906062 0.906558 0.110165 W\n0.038895 0.299049 0.173561 C\n0.961105 0.700951 0.826439 C\n0.955381 0.085450 0.274720 C\n0.897430 0.450088 0.585080 C\n0.044619 0.914550 0.725280 C\n0.602570 0.450088 0.085080 C\n0.455381 0.914550 0.225280 C\n0.538895 0.700951 0.326439 C\n0.478529 0.520989 0.814529 C\n0.397430 0.549912 0.914920 C\n0.461105 0.299049 0.673561 C\n0.544619 0.085450 0.774720 C\n0.978529 0.479011 0.685471 C\n0.521471 0.479011 0.185471 C\n0.021471 0.520989 0.314529 C\n0.102570 0.549912 0.414920 C\n0.981124 0.261665 0.246550 S\n0.023823 0.641489 0.344093 S\n0.018876 0.738335 0.753450 S\n0.481124 0.738335 0.253450 S\n0.518876 0.261665 0.746550 S\n0.976177 0.358511 0.655907 S\n0.476177 0.641489 0.844093 S\n0.523823 0.358511 0.155907 S\n0.178786 0.885868 0.555448 Cl\n0.069139 0.306584 0.002457 Cl\n0.319415 0.175619 0.291448 Cl\n0.212786 0.876657 0.923586 Cl\n0.680585 0.824381 0.708552 Cl\n0.716573 0.816815 0.073978 Cl\n0.891801 0.993234 0.867538 Cl\n0.678786 0.114132 0.944552 Cl\n0.750201 0.420778 0.946055 Cl\n0.462092 0.701967 0.629863 Cl\n0.249799 0.579222 0.053945 Cl\n0.608199 0.993234 0.367538 Cl\n0.180585 0.175619 0.791448 Cl\n0.389416 0.192712 0.058473 Cl\n0.569139 0.693416 0.497543 Cl\n0.108199 0.006766 0.132462 Cl\n0.321214 0.885868 0.055448 Cl\n0.749799 0.420778 0.446055 Cl\n0.610584 0.807288 0.941527 Cl\n0.216573 0.183185 0.426022 Cl\n0.712786 0.123343 0.576414 Cl\n0.287214 0.876657 0.423586 Cl\n0.250201 0.579222 0.553945 Cl\n0.537908 0.298033 0.370137 Cl\n0.283427 0.183185 0.926022 Cl\n0.391801 0.006766 0.632462 Cl\n0.787214 0.123343 0.076414 Cl\n0.430861 0.306584 0.502457 Cl\n0.821214 0.114132 0.444552 Cl\n0.819415 0.824381 0.208552 Cl\n0.783427 0.816815 0.573978 Cl\n0.930861 0.693416 0.997543 Cl\n0.037908 0.701967 0.129863 Cl\n0.962092 0.298033 0.870137 Cl\n0.889416 0.807288 0.441527 Cl\n0.110584 0.192712 0.558473 Cl\n0.613185 0.245526 0.193064 O\n0.386815 0.754474 0.806936 O\n0.113185 0.754474 0.306936 O\n0.886815 0.245526 0.693064 O\n0.149594 0.669836 0.758440 O\n0.850406 0.330164 0.241560 O\n0.350406 0.669836 0.258440 O\n0.649594 0.330164 0.741560 O\n",
"nsites": 128,
"nelements": 6,
"elements": [
"H",
"W",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-S-W",
"density": 2.6576656622067625,
"density_atomic": 0.0498756246956001,
"volume": 2566.3838955643564,
"volume_molar": 12.074316455691948,
"formula_full": "H48 W12 C16 S8 Cl36 O8",
"formula_reduced": "H12W3C4S2Cl9O2",
"formula_anonymous": "A2B2C3D4E9F12",
"energy": -672.12351608,
"energy_per_atom": -5.250964969375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -591.26751608,
"band_gap": 2.5538,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0612776,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.517000Z",
"spacegroup": 14
},
{
"id": "mp-762897",
"created_at": "2022-09-04T14:48:08.991611Z",
"structure_string": "Li8 V4 P8 O32\n1.0\n-0.000221 7.814068 0.000047\n-7.778245 0.000253 5.189489\n7.699159 -0.000187 5.177634\nLi V P O\n8 4 8 32\ndirect\n0.353364 0.970738 0.045551 Li\n0.353364 0.470754 0.545556 Li\n0.853235 0.029307 0.454545 Li\n0.853323 0.529270 0.954404 Li\n0.146618 0.970738 0.545580 Li\n0.146669 0.470808 0.045585 Li\n0.646732 0.029221 0.954382 Li\n0.646761 0.529324 0.454512 Li\n0.000006 0.500065 0.500147 V\n0.499815 0.999992 0.499953 V\n0.999908 0.999966 0.000066 V\n0.500019 0.499893 0.999942 V\n0.193760 0.153361 0.353453 P\n0.193904 0.653416 0.853522 P\n0.693849 0.846590 0.146518 P\n0.693806 0.346587 0.646502 P\n0.306106 0.153364 0.853497 P\n0.306193 0.653321 0.353465 P\n0.806138 0.846642 0.646506 P\n0.806186 0.346636 0.146530 P\n0.831790 0.907485 0.827102 O\n0.831810 0.407501 0.327160 O\n0.331705 0.092504 0.672829 O\n0.331783 0.592476 0.172841 O\n0.668191 0.907533 0.327129 O\n0.668243 0.407490 0.827131 O\n0.168226 0.092480 0.172798 O\n0.168268 0.592488 0.672858 O\n0.176198 0.333510 0.419270 O\n0.176240 0.833524 0.919259 O\n0.676015 0.166462 0.580737 O\n0.676232 0.666496 0.080712 O\n0.323734 0.833498 0.419265 O\n0.323825 0.333512 0.919281 O\n0.823933 0.666475 0.580755 O\n0.823859 0.166496 0.080699 O\n0.566800 0.916625 0.072131 O\n0.566764 0.416623 0.572191 O\n0.066672 0.083447 0.427840 O\n0.066721 0.583428 0.927795 O\n0.933251 0.916602 0.572185 O\n0.933287 0.416609 0.072152 O\n0.433325 0.083398 0.927779 O\n0.433305 0.583465 0.427887 O\n0.381919 0.110784 0.385729 O\n0.381981 0.610735 0.885778 O\n0.882005 0.889270 0.114252 O\n0.881978 0.389149 0.614228 O\n0.118049 0.110774 0.885799 O\n0.118070 0.610753 0.385782 O\n0.618011 0.889193 0.614193 O\n0.618057 0.389220 0.114238 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.699292303023581,
"density_atomic": 0.08294731278371179,
"volume": 626.9039737983067,
"volume_molar": 7.260199948493759,
"formula_full": "Li8 V4 P8 O32",
"formula_reduced": "Li2V(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -391.33178664,
"energy_per_atom": -7.5256112815384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.54778664,
"band_gap": 1.0711,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.444000Z",
"spacegroup": 14
},
{
"id": "mp-1106263",
"created_at": "2022-09-04T14:48:09.205242Z",
"structure_string": "Gd4 Mo4 C8\n1.0\n3.443436 0.000000 0.000000\n0.000000 5.727448 0.000000\n0.000000 0.000000 10.819536\nGd Mo C\n4 4 8\ndirect\n0.250000 0.085050 0.861507 Gd\n0.250000 0.585050 0.638493 Gd\n0.750000 0.914950 0.138493 Gd\n0.750000 0.414950 0.361507 Gd\n0.250000 0.406408 0.108702 Mo\n0.250000 0.906408 0.391298 Mo\n0.750000 0.593592 0.891298 Mo\n0.750000 0.093592 0.608702 Mo\n0.250000 0.158552 0.247894 C\n0.250000 0.658552 0.252106 C\n0.750000 0.841448 0.752106 C\n0.750000 0.341448 0.747894 C\n0.250000 0.718581 0.981324 C\n0.250000 0.218581 0.518676 C\n0.750000 0.281419 0.018676 C\n0.750000 0.781419 0.481324 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Gd",
"Mo",
"C"
],
"chemical_system": "C-Gd-Mo",
"density": 8.628958260202749,
"density_atomic": 0.07498219953878316,
"volume": 213.38397777627603,
"volume_molar": 8.031427188109038,
"formula_full": "Gd4 Mo4 C8",
"formula_reduced": "GdMoC2",
"formula_anonymous": "ABC2",
"energy": -176.85787295,
"energy_per_atom": -11.053617059375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.85787295,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.5597311,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.874000Z",
"spacegroup": 62
},
{
"id": "mp-759100",
"created_at": "2022-09-04T14:48:08.976813Z",
"structure_string": "Ti3 Co2 Sb1 P6 O24\n1.0\n7.455274 -4.391925 0.000000\n7.455274 4.391925 0.000000\n4.867977 0.000000 7.153524\nTi Co Sb P O\n3 2 1 6 24\ndirect\n0.644100 0.644100 0.644100 Ti\n0.856420 0.856420 0.856420 Ti\n0.355707 0.355707 0.355707 Ti\n0.999400 0.999400 0.999400 Co\n0.500839 0.500839 0.500839 Co\n0.145395 0.145395 0.145395 Sb\n0.949221 0.248244 0.557206 P\n0.557206 0.949221 0.248244 P\n0.248244 0.557206 0.949221 P\n0.737918 0.465958 0.042509 P\n0.465958 0.042509 0.737918 P\n0.042509 0.737918 0.465958 P\n0.494575 0.122327 0.304673 O\n0.304673 0.494575 0.122327 O\n0.122327 0.304673 0.494575 O\n0.941015 0.086624 0.747884 O\n0.961893 0.187522 0.412756 O\n0.760058 0.410473 0.583823 O\n0.747884 0.941015 0.086624 O\n0.583823 0.760058 0.410473 O\n0.808704 0.623011 0.998786 O\n0.410473 0.583823 0.760058 O\n0.892666 0.275103 0.042920 O\n0.623011 0.998786 0.808704 O\n0.412756 0.961893 0.187522 O\n0.086624 0.747884 0.941015 O\n0.580868 0.448240 0.236748 O\n0.187522 0.412756 0.961893 O\n0.448240 0.236748 0.580868 O\n0.275103 0.042920 0.892666 O\n0.236748 0.580868 0.448240 O\n0.998786 0.808704 0.623011 O\n0.042920 0.892666 0.275103 O\n0.888912 0.658836 0.528676 O\n0.658836 0.528676 0.888912 O\n0.528676 0.888912 0.658836 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Co",
"Sb",
"P",
"O"
],
"chemical_system": "Co-O-P-Sb-Ti",
"density": 3.378304244502428,
"density_atomic": 0.07684824288461273,
"volume": 468.4557336470767,
"volume_molar": 7.836406577366011,
"formula_full": "Ti3 Co2 Sb1 P6 O24",
"formula_reduced": "Ti3Co2Sb(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -288.49214432,
"energy_per_atom": -8.013670675555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.72814432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0054046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.196000Z",
"spacegroup": 146
},
{
"id": "mp-1223601",
"created_at": "2022-09-04T14:48:09.001825Z",
"structure_string": "K1 Na1 Sr1 Mg5 Si8 O24\n1.0\n0.013683 -0.000177 -5.282957\n9.931969 0.001707 2.553522\n4.971303 -9.291200 -1.364993\nK Na Sr Mg Si O\n1 1 1 5 8 24\ndirect\n0.507841 0.488853 0.006053 K\n0.778974 0.278708 0.442803 Na\n0.215383 0.715304 0.569567 Sr\n0.600152 0.100310 0.798872 Mg\n0.401630 0.901671 0.196285 Mg\n0.184502 0.184505 0.630656 Mg\n0.821238 0.821054 0.357392 Mg\n0.999991 0.000214 0.998990 Mg\n0.119974 0.814755 0.833234 Si\n0.948665 0.643843 0.169476 Si\n0.882061 0.186381 0.169428 Si\n0.046808 0.351807 0.833032 Si\n0.705290 0.888849 0.658391 Si\n0.355737 0.544025 0.340956 Si\n0.303125 0.114464 0.341226 Si\n0.636284 0.452464 0.658072 Si\n0.693338 0.878400 0.512632 O\n0.197475 0.395570 0.490904 O\n0.312239 0.113509 0.490804 O\n0.794588 0.608668 0.512665 O\n0.785421 0.051849 0.656917 O\n0.437232 0.708643 0.342973 O\n0.220061 0.948047 0.343026 O\n0.557687 0.290868 0.656888 O\n0.187218 0.980739 0.822868 O\n0.009344 0.802429 0.177407 O\n0.813269 0.019914 0.177531 O\n0.989737 0.196218 0.822742 O\n0.897152 0.786609 0.742013 O\n0.633899 0.530284 0.256782 O\n0.109694 0.212617 0.256645 O\n0.360869 0.470934 0.742071 O\n0.385111 0.781148 0.769228 O\n0.156065 0.551515 0.227645 O\n0.616187 0.220729 0.227332 O\n0.844932 0.449178 0.769584 O\n0.558503 0.937110 0.998350 O\n0.443123 0.065202 0.998471 O\n0.978496 0.676469 0.000076 O\n0.020805 0.323444 0.000013 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"K",
"Na",
"Sr",
"Mg",
"Si",
"O"
],
"chemical_system": "K-Mg-Na-O-Si-Sr",
"density": 2.994847055073644,
"density_atomic": 0.08198811598703509,
"volume": 487.87558438744054,
"volume_molar": 7.345138606371064,
"formula_full": "K1 Na1 Sr1 Mg5 Si8 O24",
"formula_reduced": "KNaSrMg5(SiO3)8",
"formula_anonymous": "ABCD5E8F24",
"energy": -293.50113811,
"energy_per_atom": -7.33752845275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.34113811,
"band_gap": 3.3546,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.943000Z",
"spacegroup": 1
},
{
"id": "mp-1216838",
"created_at": "2022-09-04T14:48:09.003610Z",
"structure_string": "Ti2 Nb2 Bi2 O12\n1.0\n5.373339 0.000000 0.000000\n1.007270 6.923240 0.000000\n2.657959 2.536785 6.720466\nTi Nb Bi O\n2 2 2 12\ndirect\n0.286543 0.875232 0.480364 Ti\n0.801430 0.885263 0.963247 Ti\n0.710086 0.121883 0.523744 Nb\n0.206269 0.110116 0.038601 Nb\n0.740199 0.508027 0.747948 Bi\n0.276254 0.524047 0.243004 Bi\n0.156320 0.616887 0.557238 O\n0.845240 0.387545 0.433118 O\n0.014735 0.038880 0.326418 O\n0.985763 0.945585 0.682165 O\n0.293970 0.371624 0.019450 O\n0.695097 0.630781 0.985370 O\n0.557605 0.814304 0.591749 O\n0.436356 0.184469 0.406872 O\n0.473477 0.894583 0.190070 O\n0.525059 0.099628 0.808544 O\n0.925246 0.183084 0.930546 O\n0.070351 0.808062 0.071552 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ti",
"Nb",
"Bi",
"O"
],
"chemical_system": "Bi-Nb-O-Ti",
"density": 5.921307352988951,
"density_atomic": 0.07199784358521379,
"volume": 250.00748777560142,
"volume_molar": 8.364334902436951,
"formula_full": "Ti2 Nb2 Bi2 O12",
"formula_reduced": "TiNbBiO6",
"formula_anonymous": "ABCD6",
"energy": -154.37691108,
"energy_per_atom": -8.576495060000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.13291108,
"band_gap": 2.3865000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.487000Z",
"spacegroup": 1
},
{
"id": "mp-6885",
"created_at": "2022-09-04T14:48:09.006488Z",
"structure_string": "Ba2 Ca1 Tl2 Cu2 O8\n1.0\n-1.944394 1.944394 15.202193\n1.944394 -1.944394 15.202193\n1.944394 1.944394 -15.202193\nBa Ca Tl Cu O\n2 1 2 2 8\ndirect\n0.117212 0.117212 0.000000 Ba\n0.882788 0.882788 0.000000 Ba\n0.000000 0.000000 0.000000 Ca\n0.287716 0.287716 0.000000 Tl\n0.712284 0.712284 0.000000 Tl\n0.550601 0.550601 0.000000 Cu\n0.449399 0.449399 0.000000 Cu\n0.780725 0.780725 0.000000 O\n0.447855 0.947855 0.500000 O\n0.052145 0.552145 0.500000 O\n0.645562 0.645562 0.000000 O\n0.552145 0.052145 0.500000 O\n0.947855 0.447855 0.500000 O\n0.354438 0.354438 0.000000 O\n0.219275 0.219275 0.000000 O\n",
"nsites": 15,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Ca-Cu-O-Tl",
"density": 7.0682716048134395,
"density_atomic": 0.06524638904755349,
"volume": 229.8977800758837,
"volume_molar": 9.229845280189966,
"formula_full": "Ba2 Ca1 Tl2 Cu2 O8",
"formula_reduced": "Ba2CaTl2(CuO4)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -86.60196699,
"energy_per_atom": -5.773464465999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.10596699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018692,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.952000Z",
"spacegroup": 139
},
{
"id": "mp-20794",
"created_at": "2022-09-04T14:48:09.006990Z",
"structure_string": "Sr4 Ni2 W2 O12\n1.0\n-5.630229 0.000020 0.000503\n-2.814773 2.815004 -4.046253\n-2.814735 -8.445153 -4.046395\nSr Ni W O\n4 2 2 12\ndirect\n0.249876 0.375086 0.125077 Sr\n0.250023 0.874979 0.624967 Sr\n0.750105 0.624937 0.874886 Sr\n0.749926 0.125089 0.375049 Sr\n0.500108 0.749961 0.249842 Ni\n0.500110 0.249688 0.750192 Ni\n0.999976 0.500012 0.500052 W\n0.000005 0.999961 0.999972 W\n0.758762 0.362090 0.120554 O\n0.758784 0.862050 0.620575 O\n0.241189 0.637971 0.879450 O\n0.241222 0.137963 0.379369 O\n0.283251 0.599763 0.400135 O\n0.283087 0.099716 0.900184 O\n0.716838 0.400274 0.599896 O\n0.716717 0.900340 0.099810 O\n0.800548 0.641518 0.358327 O\n0.800503 0.141433 0.858414 O\n0.199535 0.358593 0.641620 O\n0.199434 0.858577 0.141631 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ni",
"W",
"O"
],
"chemical_system": "Ni-O-Sr-W",
"density": 6.651097676605074,
"density_atomic": 0.0779606867333706,
"volume": 256.5395565126432,
"volume_molar": 7.72458659913556,
"formula_full": "Sr4 Ni2 W2 O12",
"formula_reduced": "Sr2NiWO6",
"formula_anonymous": "ABC2D6",
"energy": -155.57197244,
"energy_per_atom": -7.778598622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.36997244,
"band_gap": 3.2817,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.159000Z",
"spacegroup": 87
},
{
"id": "mp-1213006",
"created_at": "2022-09-04T14:48:09.022662Z",
"structure_string": "Er8 Os4 C8\n1.0\n5.076057 0.000000 0.000000\n0.000000 6.415182 0.000000\n0.000000 0.000000 9.742097\nEr Os C\n8 4 8\ndirect\n0.250000 0.684112 0.552917 Er\n0.750000 0.315888 0.447083 Er\n0.750000 0.815888 0.052917 Er\n0.250000 0.184112 0.947083 Er\n0.250000 0.525469 0.220388 Er\n0.750000 0.474531 0.779612 Er\n0.750000 0.974531 0.720388 Er\n0.250000 0.025469 0.279612 Er\n0.250000 0.726147 0.866016 Os\n0.750000 0.273853 0.133984 Os\n0.750000 0.773853 0.366016 Os\n0.250000 0.226147 0.633984 Os\n0.250000 0.462491 0.758411 C\n0.750000 0.537509 0.241589 C\n0.750000 0.037509 0.258411 C\n0.250000 0.962491 0.741589 C\n0.250000 0.825626 0.055409 C\n0.750000 0.174374 0.944591 C\n0.750000 0.674374 0.555409 C\n0.250000 0.325626 0.444591 C\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Er",
"Os",
"C"
],
"chemical_system": "C-Er-Os",
"density": 11.489762557813027,
"density_atomic": 0.06304375521488563,
"volume": 317.2399856548787,
"volume_molar": 9.552319241570302,
"formula_full": "Er8 Os4 C8",
"formula_reduced": "Er2OsC2",
"formula_anonymous": "AB2C2",
"energy": -163.44317139,
"energy_per_atom": -8.1721585695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.44317139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032306,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.777000Z",
"spacegroup": 62
}
]
}