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=12135",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12133",
"results": [
{
"id": "mp-1516458",
"created_at": "2022-09-04T14:44:59.264126Z",
"structure_string": "K1 La1 In1 Bi1 O6\n1.0\n0.000000 -4.215988 -4.215988\n4.215988 0.000000 -4.215988\n4.215988 -4.215988 0.000000\nK La In Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Bi\n0.751442 0.248558 0.248558 O\n0.248558 0.751442 0.751442 O\n0.751442 0.248558 0.751442 O\n0.248558 0.751442 0.248558 O\n0.751442 0.751442 0.248558 O\n0.248558 0.248558 0.751442 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"In",
"Bi",
"O"
],
"chemical_system": "Bi-In-K-La-O",
"density": 6.62332209387258,
"density_atomic": 0.06672243789727124,
"volume": 149.87461962041067,
"volume_molar": 9.025660557055708,
"formula_full": "K1 La1 In1 Bi1 O6",
"formula_reduced": "KLaInBiO6",
"formula_anonymous": "ABCDE6",
"energy": -63.01052559,
"energy_per_atom": -6.301052559,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.88852559,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.523000Z",
"spacegroup": 216
},
{
"id": "mp-768960",
"created_at": "2022-09-04T14:44:51.854567Z",
"structure_string": "Li40 B8 O32\n1.0\n4.960694 0.000000 0.000000\n0.000000 8.644079 0.000000\n0.000000 0.000000 15.180502\nLi B O\n40 8 32\ndirect\n0.918475 0.944425 0.435628 Li\n0.581525 0.944425 0.935628 Li\n0.399846 0.924354 0.751323 Li\n0.100154 0.924354 0.251323 Li\n0.087682 0.840160 0.004037 Li\n0.412318 0.840160 0.504037 Li\n0.896286 0.827333 0.827783 Li\n0.603714 0.827333 0.327783 Li\n0.422838 0.798564 0.139580 Li\n0.077162 0.798564 0.639580 Li\n0.922838 0.701436 0.139580 Li\n0.577162 0.701436 0.639580 Li\n0.396286 0.672667 0.827783 Li\n0.103714 0.672667 0.327783 Li\n0.587682 0.659840 0.004037 Li\n0.912318 0.659840 0.504037 Li\n0.600154 0.575646 0.251323 Li\n0.899846 0.575646 0.751323 Li\n0.081525 0.555575 0.935628 Li\n0.418475 0.555575 0.435628 Li\n0.918475 0.444425 0.064372 Li\n0.581525 0.444425 0.564372 Li\n0.100154 0.424354 0.248677 Li\n0.399846 0.424354 0.748677 Li\n0.412318 0.340160 0.995963 Li\n0.087682 0.340160 0.495963 Li\n0.603714 0.327333 0.172217 Li\n0.896286 0.327333 0.672217 Li\n0.422838 0.298564 0.360420 Li\n0.077162 0.298564 0.860420 Li\n0.922838 0.201436 0.360420 Li\n0.577162 0.201436 0.860420 Li\n0.396286 0.172667 0.672217 Li\n0.103714 0.172667 0.172217 Li\n0.587682 0.159840 0.495963 Li\n0.912318 0.159840 0.995963 Li\n0.899846 0.075646 0.748677 Li\n0.600154 0.075646 0.248677 Li\n0.081525 0.055575 0.564372 Li\n0.418475 0.055575 0.064372 Li\n0.824755 0.959864 0.125031 B\n0.675245 0.959864 0.625031 B\n0.324755 0.540136 0.125031 B\n0.175245 0.540136 0.625031 B\n0.824755 0.459864 0.374969 B\n0.675245 0.459864 0.874969 B\n0.324755 0.040136 0.374969 B\n0.175245 0.040136 0.874969 B\n0.125110 0.953985 0.120414 O\n0.374890 0.953985 0.620414 O\n0.735270 0.877320 0.209005 O\n0.764730 0.877320 0.709005 O\n0.699460 0.875988 0.048230 O\n0.800540 0.875988 0.548230 O\n0.234624 0.871700 0.373215 O\n0.265376 0.871700 0.873215 O\n0.734624 0.628300 0.373215 O\n0.765376 0.628300 0.873215 O\n0.199460 0.624012 0.048230 O\n0.300540 0.624012 0.548230 O\n0.264730 0.622680 0.709005 O\n0.235270 0.622680 0.209005 O\n0.625110 0.546015 0.120414 O\n0.874890 0.546015 0.620414 O\n0.125110 0.453985 0.379586 O\n0.374890 0.453985 0.879586 O\n0.764730 0.377320 0.790995 O\n0.735270 0.377320 0.290995 O\n0.800540 0.375988 0.951770 O\n0.699460 0.375988 0.451770 O\n0.234624 0.371700 0.126785 O\n0.265376 0.371700 0.626785 O\n0.765376 0.128300 0.626785 O\n0.734624 0.128300 0.126785 O\n0.199460 0.124012 0.451770 O\n0.300540 0.124012 0.951770 O\n0.264730 0.122680 0.790995 O\n0.235270 0.122680 0.290995 O\n0.625110 0.046015 0.379586 O\n0.874890 0.046015 0.879586 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"B",
"O"
],
"chemical_system": "B-Li-O",
"density": 2.2349089819166923,
"density_atomic": 0.12289739794456338,
"volume": 650.9495020886158,
"volume_molar": 4.900136911536948,
"formula_full": "Li40 B8 O32",
"formula_reduced": "Li5BO4",
"formula_anonymous": "AB4C5",
"energy": -478.77315596000005,
"energy_per_atom": -5.9846644495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -456.78915596,
"band_gap": 5.4569,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.069000Z",
"spacegroup": 61
},
{
"id": "mp-1234273",
"created_at": "2022-09-04T14:44:51.773296Z",
"structure_string": "Ba6 Mg1 P6 O21\n1.0\n0.000000 0.000000 -7.291605\n-5.103503 -9.353036 0.000000\n-4.195577 8.787902 0.000000\nBa Mg P O\n6 1 6 21\ndirect\n0.500000 0.393145 0.357690 Ba\n0.500000 0.908667 0.613362 Ba\n0.500000 0.686162 0.997414 Ba\n-0.000000 0.252040 0.976702 Ba\n-0.000000 0.696351 0.699688 Ba\n-0.000000 0.985258 0.300752 Ba\n0.500000 0.320100 0.909247 Mg\n0.215198 0.625679 0.284178 P\n0.784802 0.625679 0.284178 P\n0.212832 0.382301 0.677193 P\n0.787168 0.382301 0.677193 P\n0.282145 0.996852 0.995305 P\n0.717855 0.996852 0.995305 P\n0.308034 0.470364 0.154497 O\n0.235465 0.669372 0.464421 O\n0.265314 0.761433 0.276052 O\n0.691966 0.470364 0.154497 O\n0.764535 0.669372 0.464421 O\n0.734686 0.761433 0.276052 O\n0.299310 0.416630 0.840061 O\n0.212537 0.213415 0.526845 O\n0.285838 0.496219 0.640954 O\n0.700690 0.416630 0.840061 O\n0.787463 0.213415 0.526845 O\n0.714162 0.496219 0.640954 O\n0.216699 0.873491 0.020240 O\n0.253344 0.162061 0.150945 O\n0.204493 0.966340 0.831705 O\n0.783301 0.873491 0.020240 O\n0.746656 0.162061 0.150945 O\n0.795507 0.966340 0.831705 O\n-0.000000 0.442477 0.737608 O\n-0.000000 0.581046 0.225802 O\n0.500000 0.952352 0.950451 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"P",
"O"
],
"chemical_system": "Ba-Mg-O-P",
"density": 3.710483509917575,
"density_atomic": 0.05545095356444243,
"volume": 613.1544692101072,
"volume_molar": 10.860301532959857,
"formula_full": "Ba6 Mg1 P6 O21",
"formula_reduced": "Ba6Mg(P2O7)3",
"formula_anonymous": "AB6C6D21",
"energy": -252.35734257,
"energy_per_atom": -7.422274781470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.93034257,
"band_gap": 0.8304999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.293000Z",
"spacegroup": 6
},
{
"id": "mp-672233",
"created_at": "2022-09-04T14:44:51.914297Z",
"structure_string": "N4\n1.0\n2.021595 -3.501506 0.000000\n2.021595 3.501506 0.000000\n0.000000 0.000000 6.670694\nN\n4\ndirect\n0.333333 0.666667 0.333512 N\n0.333333 0.666667 0.166488 N\n0.666667 0.333333 0.833512 N\n0.666667 0.333333 0.666488 N\n",
"nsites": 4,
"nelements": 1,
"elements": [
"N"
],
"chemical_system": "N",
"density": 0.9851330091447384,
"density_atomic": 0.04235551307904192,
"volume": 94.43870960872043,
"volume_molar": 14.218080061411973,
"formula_full": "N4",
"formula_reduced": "N",
"formula_anonymous": "A",
"energy": -33.29043379,
"energy_per_atom": -8.3226084475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.29043379,
"band_gap": 6.5645,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.073000Z",
"spacegroup": 194
},
{
"id": "mp-555888",
"created_at": "2022-09-04T14:44:55.243382Z",
"structure_string": "C8 S4 O16 F16\n1.0\n6.635484 0.000000 0.000000\n0.000000 9.174351 0.000000\n0.000000 2.968794 10.908725\nC S O F\n8 4 16 16\ndirect\n0.380743 0.258550 0.162362 C\n0.272927 0.338393 0.569789 C\n0.619257 0.741450 0.837638 C\n0.227073 0.838393 0.569789 C\n0.119257 0.758550 0.162362 C\n0.727073 0.661607 0.430211 C\n0.880743 0.241450 0.837638 C\n0.772927 0.161607 0.430211 C\n0.383806 0.674695 0.773095 S\n0.616194 0.325305 0.226905 S\n0.116194 0.174695 0.773095 S\n0.883806 0.825305 0.226905 S\n0.065194 0.046104 0.730198 O\n0.623206 0.170908 0.345879 O\n0.094288 0.750679 0.569010 O\n0.934806 0.953896 0.269802 O\n0.376794 0.829092 0.654121 O\n0.565194 0.453896 0.269802 O\n0.718773 0.822503 0.146497 O\n0.218773 0.677497 0.853503 O\n0.905712 0.249321 0.430990 O\n0.123206 0.329092 0.654121 O\n0.281227 0.177497 0.853503 O\n0.405712 0.250679 0.569010 O\n0.876794 0.670908 0.345879 O\n0.434806 0.546104 0.730198 O\n0.594288 0.749321 0.430990 O\n0.781227 0.322503 0.146497 O\n0.161801 0.865637 0.058559 F\n0.254952 0.968926 0.484487 F\n0.745048 0.031074 0.515513 F\n0.754952 0.531074 0.515513 F\n0.085161 0.626162 0.136711 F\n0.838199 0.134363 0.941441 F\n0.245048 0.468926 0.484487 F\n0.338199 0.365637 0.058559 F\n0.228850 0.246070 0.242083 F\n0.585161 0.873838 0.863289 F\n0.771150 0.753930 0.757917 F\n0.914839 0.373838 0.863289 F\n0.661801 0.634363 0.941441 F\n0.271150 0.746070 0.242083 F\n0.728850 0.253930 0.757917 F\n0.414839 0.126162 0.136711 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-O-S",
"density": 1.9611695786859404,
"density_atomic": 0.06625684085885541,
"volume": 664.0823714147741,
"volume_molar": 9.089085265669024,
"formula_full": "C8 S4 O16 F16",
"formula_reduced": "C2S(OF)4",
"formula_anonymous": "AB2C4D4",
"energy": -275.77781262,
"energy_per_atom": -6.267677559545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.39381262,
"band_gap": 6.5747,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.237000Z",
"spacegroup": 14
},
{
"id": "mp-1210126",
"created_at": "2022-09-04T14:44:59.434898Z",
"structure_string": "Na2 Sm2 C4 O12\n1.0\n5.144677 0.000000 0.000000\n0.000000 6.368945 0.000000\n0.000000 0.000000 7.081609\nNa Sm C O\n2 2 4 12\ndirect\n0.000000 0.482341 0.027841 Na\n0.000000 0.517659 0.527841 Na\n0.500000 0.130630 0.328383 Sm\n0.500000 0.869370 0.828383 Sm\n0.500000 0.580202 0.242950 C\n0.500000 0.419798 0.742950 C\n0.000000 0.035768 0.998857 C\n0.000000 0.964232 0.498857 C\n0.000000 0.142741 0.413081 O\n0.000000 0.857259 0.913081 O\n0.287097 0.482468 0.280292 O\n0.712903 0.517532 0.780292 O\n0.287097 0.517532 0.780292 O\n0.712903 0.482468 0.280292 O\n0.222375 0.124571 0.035099 O\n0.777625 0.875429 0.535099 O\n0.222375 0.875429 0.535099 O\n0.777625 0.124571 0.035099 O\n0.500000 0.233226 0.664105 O\n0.500000 0.766774 0.164105 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Na",
"Sm",
"C",
"O"
],
"chemical_system": "C-Na-O-Sm",
"density": 4.198881704959803,
"density_atomic": 0.08619308784762454,
"volume": 232.03716793806913,
"volume_molar": 6.986802434374057,
"formula_full": "Na2 Sm2 C4 O12",
"formula_reduced": "NaSm(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -158.84715507,
"energy_per_atom": -7.9423577535000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.60315507,
"band_gap": 4.6763,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.334000Z",
"spacegroup": 26
},
{
"id": "mp-6340",
"created_at": "2022-09-04T14:44:41.182874Z",
"structure_string": "Li2 Al2 Si4 O12\n1.0\n4.236365 4.810511 0.000000\n-4.236365 4.810511 0.000000\n0.000000 1.857558 4.937099\nLi Al Si O\n2 2 4 12\ndirect\n0.270500 0.729500 0.750000 Li\n0.729500 0.270500 0.250000 Li\n0.905470 0.094530 0.750000 Al\n0.094530 0.905470 0.250000 Al\n0.800044 0.613277 0.757977 Si\n0.386723 0.199956 0.742023 Si\n0.199956 0.386723 0.242023 Si\n0.613277 0.800044 0.257977 Si\n0.973872 0.807927 0.640959 O\n0.192073 0.026128 0.859041 O\n0.026128 0.192073 0.359041 O\n0.807927 0.973872 0.140959 O\n0.900391 0.367901 0.799850 O\n0.632099 0.099609 0.700150 O\n0.099609 0.632099 0.200150 O\n0.367901 0.900391 0.299850 O\n0.627464 0.662574 0.564831 O\n0.337426 0.372536 0.935169 O\n0.372536 0.337426 0.435169 O\n0.662574 0.627464 0.064831 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Li-O-Si",
"density": 3.0712528377681894,
"density_atomic": 0.09939020370540946,
"volume": 201.22707524857876,
"volume_molar": 6.0590888593502665,
"formula_full": "Li2 Al2 Si4 O12",
"formula_reduced": "LiAl(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -156.27755586,
"energy_per_atom": -7.8138777930000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.03355586,
"band_gap": 5.3733,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.919000Z",
"spacegroup": 15
},
{
"id": "mp-761179",
"created_at": "2022-09-04T14:44:52.294402Z",
"structure_string": "K4 Ni2 P8 H16 O32\n1.0\n-4.723559 0.990440 7.278605\n6.206454 -7.449588 -0.072287\n7.732925 7.347270 -0.085643\nK Ni P H O\n4 2 8 16 32\ndirect\n0.297486 0.838200 0.574777 K\n0.297511 0.338093 0.074654 K\n0.702609 0.661929 0.925275 K\n0.702451 0.161743 0.425273 K\n0.499873 0.749816 0.249956 Ni\n0.500082 0.250096 0.749944 Ni\n0.243342 0.149207 0.419198 P\n0.243342 0.649202 0.919197 P\n0.756665 0.350810 0.080810 P\n0.756663 0.850807 0.580808 P\n0.757117 0.100695 0.909611 P\n0.757151 0.600689 0.409632 P\n0.242889 0.399358 0.590378 P\n0.242834 0.899302 0.090363 P\n0.076418 0.930053 0.199044 H\n0.076478 0.430070 0.699055 H\n0.923559 0.569965 0.300942 H\n0.923570 0.069969 0.800943 H\n0.473334 0.339117 0.384354 H\n0.473342 0.839140 0.884369 H\n0.526722 0.160886 0.115679 H\n0.526717 0.660882 0.615676 H\n0.708236 0.454058 0.639625 H\n0.708062 0.953929 0.139605 H\n0.291938 0.046073 0.860401 H\n0.291769 0.545957 0.360376 H\n0.852028 0.451564 0.774351 H\n0.851888 0.951452 0.274336 H\n0.148047 0.048486 0.725691 H\n0.147860 0.548356 0.225654 H\n0.081270 0.990859 0.330359 O\n0.081264 0.490851 0.830351 O\n0.918730 0.509148 0.169644 O\n0.918732 0.009158 0.669641 O\n0.338413 0.246204 0.327134 O\n0.338416 0.746208 0.827146 O\n0.661624 0.253799 0.172886 O\n0.661663 0.753818 0.672911 O\n0.937817 0.114117 0.898545 O\n0.937854 0.614117 0.398563 O\n0.062173 0.385910 0.601432 O\n0.062152 0.885893 0.101450 O\n0.666112 0.458359 0.465568 O\n0.666104 0.958362 0.965552 O\n0.333900 0.041651 0.034446 O\n0.334019 0.541685 0.534467 O\n0.387960 0.145090 0.541798 O\n0.387949 0.645072 0.041806 O\n0.612035 0.354918 0.958188 O\n0.612030 0.854898 0.458192 O\n0.628950 0.110493 0.780186 O\n0.629061 0.610479 0.280168 O\n0.370944 0.389522 0.719828 O\n0.370925 0.889477 0.219788 O\n0.148601 0.240944 0.469667 O\n0.148546 0.740880 0.969670 O\n0.851441 0.259117 0.030320 O\n0.851447 0.759115 0.530324 O\n0.273365 0.058669 0.765841 O\n0.273220 0.558590 0.265828 O\n0.726703 0.441375 0.734162 O\n0.726597 0.941317 0.234163 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"K",
"Ni",
"P",
"H",
"O"
],
"chemical_system": "H-K-Ni-O-P",
"density": 2.337575375222014,
"density_atomic": 0.08314806504581206,
"volume": 745.657760837127,
"volume_molar": 7.242670958947732,
"formula_full": "K4 Ni2 P8 H16 O32",
"formula_reduced": "K2NiP4(HO2)8",
"formula_anonymous": "AB2C4D8E16",
"energy": -401.26089777,
"energy_per_atom": -6.471949964032258,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.19489777,
"band_gap": 4.5444,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.016000Z",
"spacegroup": 2
},
{
"id": "mp-2168",
"created_at": "2022-09-04T14:44:52.947799Z",
"structure_string": "Sn2 Se2\n1.0\n2.144740 -6.006044 0.000000\n2.144740 6.006044 0.000000\n0.000000 0.000000 4.300997\nSn Se\n2 2\ndirect\n0.127194 0.872806 0.750000 Sn\n0.872806 0.127194 0.250000 Sn\n0.355413 0.644587 0.750000 Se\n0.644587 0.355413 0.250000 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sn",
"Se"
],
"chemical_system": "Se-Sn",
"density": 5.924579875502122,
"density_atomic": 0.03609920976017285,
"volume": 110.80574967081627,
"volume_molar": 16.68219553837448,
"formula_full": "Sn2 Se2",
"formula_reduced": "SnSe",
"formula_anonymous": "AB",
"energy": -17.62667579,
"energy_per_atom": -4.4066689475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.68267579,
"band_gap": 0.4851999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.343000Z",
"spacegroup": 63
},
{
"id": "mp-22355",
"created_at": "2022-09-04T14:44:52.453856Z",
"structure_string": "Sr4 In2 Sb2 O12\n1.0\n5.835012 0.000000 0.000000\n0.000000 5.803042 0.000000\n0.000000 5.818662 8.210376\nSr In Sb O\n4 2 2 12\ndirect\n0.032725 0.743086 0.250086 Sr\n0.532725 0.256914 0.249914 Sr\n0.967275 0.256914 0.749914 Sr\n0.467275 0.743086 0.750086 Sr\n0.500000 0.500000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.723608 0.757898 0.540884 O\n0.703682 0.314444 0.961724 O\n0.479954 0.835477 0.239450 O\n0.276392 0.242102 0.459116 O\n0.296318 0.685556 0.038276 O\n0.979954 0.164523 0.260550 O\n0.520046 0.164523 0.760550 O\n0.020046 0.835477 0.739450 O\n0.776392 0.757898 0.040884 O\n0.796318 0.314444 0.461724 O\n0.223608 0.242102 0.959116 O\n0.203682 0.685556 0.538276 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"In",
"Sb",
"O"
],
"chemical_system": "In-O-Sb-Sr",
"density": 6.06629591287356,
"density_atomic": 0.07193984237501336,
"volume": 278.0100614586075,
"volume_molar": 8.371078613999925,
"formula_full": "Sr4 In2 Sb2 O12",
"formula_reduced": "Sr2InSbO6",
"formula_anonymous": "ABC2D6",
"energy": -131.55701335999998,
"energy_per_atom": -6.577850667999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.31301336,
"band_gap": 2.0177,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.363000Z",
"spacegroup": 14
},
{
"id": "mp-5309",
"created_at": "2022-09-04T14:44:59.245996Z",
"structure_string": "K2 Au2 F8\n1.0\n-3.096565 3.096565 5.784153\n3.096565 -3.096565 5.784153\n3.096565 3.096565 -5.784153\nK Au F\n2 2 8\ndirect\n0.250000 0.250000 0.000000 K\n0.750000 0.750000 0.000000 K\n0.500000 0.000000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.459054 0.959054 0.179512 F\n0.220458 0.720458 0.179512 F\n0.540946 0.040946 0.820488 F\n0.040946 0.220458 0.500000 F\n0.779542 0.279542 0.820488 F\n0.279542 0.459054 0.500000 F\n0.959054 0.779542 0.500000 F\n0.720458 0.540946 0.500000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"Au",
"F"
],
"chemical_system": "Au-F-K",
"density": 4.671484577741798,
"density_atomic": 0.05409051059810458,
"volume": 221.85037388832671,
"volume_molar": 11.133451493451101,
"formula_full": "K2 Au2 F8",
"formula_reduced": "KAuF4",
"formula_anonymous": "ABC4",
"energy": -48.95959216,
"energy_per_atom": -4.079966013333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.26359216,
"band_gap": 2.3647,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.056000Z",
"spacegroup": 140
},
{
"id": "mp-961706",
"created_at": "2022-09-04T14:44:54.137507Z",
"structure_string": "Ti1 Si1 Pt1\n1.0\n0.000000 2.949761 2.949761\n2.949761 0.000000 2.949761\n2.949761 2.949761 0.000000\nTi Si Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Si\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ti",
"Si",
"Pt"
],
"chemical_system": "Pt-Si-Ti",
"density": 8.767714392293598,
"density_atomic": 0.058442767190525935,
"volume": 51.3322716260144,
"volume_molar": 10.304338842080428,
"formula_full": "Ti1 Si1 Pt1",
"formula_reduced": "TiSiPt",
"formula_anonymous": "ABC",
"energy": -22.1616993,
"energy_per_atom": -7.3872330999999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.2326993,
"band_gap": 0.9013,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.703000Z",
"spacegroup": 216
}
]
}