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=-band_gap&page=11534",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=11532",
"results": [
{
"id": "mp-1233985",
"created_at": "2022-09-04T14:41:32.491838Z",
"structure_string": "Ba10 Mg1 As6 Cl2 O24\n1.0\n10.778245 -0.005920 0.000000\n-5.394262 9.326527 0.000000\n0.000000 0.000000 8.311841\nBa Mg As Cl O\n10 1 6 2 24\ndirect\n0.666574 0.333326 0.500615 Ba\n0.331006 0.665376 0.435735 Ba\n0.005901 0.252588 0.250000 Ba\n0.331006 0.665376 0.064265 Ba\n0.746048 0.753221 0.250000 Ba\n0.246607 0.993501 0.250000 Ba\n0.754147 0.009509 0.750000 Ba\n0.991303 0.743255 0.750000 Ba\n0.666574 0.333326 0.999385 Ba\n0.255922 0.246293 0.750000 Ba\n0.337778 0.668713 0.750000 Mg\n0.954795 0.593725 0.250000 As\n0.601575 0.631788 0.750000 As\n0.368467 0.969777 0.750000 As\n0.406163 0.361760 0.250000 As\n0.032002 0.399843 0.750000 As\n0.637592 0.043722 0.250000 As\n0.999922 0.999804 0.002115 Cl\n0.999922 0.999804 0.497885 Cl\n0.647864 0.740847 0.919494 O\n0.322890 0.465321 0.250000 O\n0.358205 0.255014 0.420092 O\n0.410297 0.532229 0.750000 O\n0.093147 0.352155 0.580180 O\n0.673868 0.518783 0.750000 O\n0.846494 0.328815 0.750000 O\n0.126755 0.591624 0.750000 O\n0.591093 0.469139 0.250000 O\n0.744492 0.102481 0.080076 O\n0.093147 0.352155 0.919820 O\n0.877989 0.408875 0.250000 O\n0.468543 0.878795 0.750000 O\n0.896142 0.641383 0.079688 O\n0.896142 0.641383 0.420312 O\n0.481387 0.155536 0.750000 O\n0.358205 0.255014 0.079908 O\n0.744492 0.102481 0.419924 O\n0.141672 0.677725 0.250000 O\n0.259507 0.907503 0.919571 O\n0.533773 0.856832 0.250000 O\n0.259507 0.907503 0.580429 O\n0.647864 0.740847 0.580506 O\n0.530724 0.121601 0.250000 O\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"As",
"Cl",
"O"
],
"chemical_system": "As-Ba-Cl-Mg-O",
"density": 4.5764261352057,
"density_atomic": 0.0514803170422024,
"volume": 835.2706912187346,
"volume_molar": 11.697948081910967,
"formula_full": "Ba10 Mg1 As6 Cl2 O24",
"formula_reduced": "Ba10MgAs6(ClO12)2",
"formula_anonymous": "AB2C6D10E24",
"energy": -279.33374866,
"energy_per_atom": -6.496133689767443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.61774866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4734797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.102000Z",
"spacegroup": 6
},
{
"id": "mp-4870",
"created_at": "2022-09-04T14:41:32.568598Z",
"structure_string": "Cu6 B12 O24\n1.0\n-5.795044 5.795044 2.836574\n5.795044 -5.795044 2.836574\n5.795044 5.795044 -2.836574\nCu B O\n6 12 24\ndirect\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.125000 0.792887 0.167887 Cu\n0.625000 0.957113 0.832113 Cu\n0.207113 0.375000 0.332113 Cu\n0.042887 0.875000 0.667887 Cu\n0.799441 0.262641 0.167476 B\n0.450559 0.118036 0.963200 B\n0.095165 0.631964 0.832524 B\n0.154835 0.487359 0.036800 B\n0.737359 0.904835 0.536800 B\n0.512641 0.549441 0.667476 B\n0.368036 0.200559 0.463200 B\n0.881964 0.845165 0.332524 B\n0.625000 0.375813 0.250813 B\n0.125000 0.374187 0.749187 B\n0.624187 0.875000 0.249187 B\n0.625813 0.375000 0.750813 B\n0.673602 0.084823 0.270255 O\n0.576398 0.346654 0.911221 O\n0.814568 0.403346 0.729745 O\n0.435432 0.665177 0.088779 O\n0.915177 0.185432 0.588779 O\n0.334823 0.423602 0.770255 O\n0.596654 0.326398 0.411221 O\n0.653346 0.564568 0.229745 O\n0.625000 0.122915 0.997915 O\n0.125000 0.627085 0.002085 O\n0.877085 0.875000 0.502085 O\n0.372915 0.375000 0.497915 O\n0.040816 0.375000 0.165816 O\n0.209184 0.875000 0.834184 O\n0.625000 0.790816 0.665816 O\n0.125000 0.959184 0.334184 O\n0.859653 0.473609 0.239551 O\n0.390347 0.129898 0.113956 O\n0.234059 0.620102 0.760449 O\n0.015941 0.276391 0.886044 O\n0.526391 0.765941 0.386044 O\n0.723609 0.609653 0.739551 O\n0.379898 0.140347 0.613956 O\n0.870102 0.984059 0.260449 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Cu",
"B",
"O"
],
"chemical_system": "B-Cu-O",
"density": 3.9003307993909297,
"density_atomic": 0.11022540562186454,
"volume": 381.03738210847456,
"volume_molar": 5.4634779759027134,
"formula_full": "Cu6 B12 O24",
"formula_reduced": "Cu(BO2)2",
"formula_anonymous": "AB2C4",
"energy": -319.7944136,
"energy_per_atom": -7.614152704761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.3064136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0009841,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.586000Z",
"spacegroup": 122
},
{
"id": "mp-1187547",
"created_at": "2022-09-04T14:41:32.515891Z",
"structure_string": "Yb1 Y3\n1.0\n-2.540158 2.540158 5.151317\n2.540158 -2.540158 5.151317\n2.540158 2.540158 -5.151317\nYb Y\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Y\n0.250000 0.750000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Yb",
"Y"
],
"chemical_system": "Y-Yb",
"density": 5.49240650036997,
"density_atomic": 0.03008570978967599,
"volume": 132.95348615549742,
"volume_molar": 20.016615204027918,
"formula_full": "Yb1 Y3",
"formula_reduced": "YbY3",
"formula_anonymous": "AB3",
"energy": -20.50222674,
"energy_per_atom": -5.125556685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.50222674,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.008274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.540000Z",
"spacegroup": 139
},
{
"id": "mp-850992",
"created_at": "2022-09-04T14:41:32.934093Z",
"structure_string": "Mn12 O7 F17\n1.0\n4.805353 0.000000 0.000000\n0.300300 5.793543 0.000000\n0.176929 0.320243 15.837947\nMn O F\n12 7 17\ndirect\n0.991348 0.148433 0.417566 Mn\n0.022121 0.839315 0.237455 Mn\n0.009948 0.158980 0.073780 Mn\n0.048940 0.195174 0.757164 Mn\n0.030940 0.823290 0.583470 Mn\n0.993021 0.855567 0.917266 Mn\n0.491744 0.348768 0.586496 Mn\n0.484607 0.336405 0.924260 Mn\n0.525270 0.335408 0.259670 Mn\n0.487657 0.650257 0.082808 Mn\n0.498496 0.658442 0.417455 Mn\n0.498730 0.638877 0.750654 Mn\n0.199446 0.125738 0.967691 O\n0.231523 0.890227 0.126900 O\n0.218804 0.883647 0.468211 O\n0.293189 0.592793 0.643609 O\n0.304446 0.407951 0.812152 O\n0.702350 0.385131 0.027938 O\n0.720883 0.386254 0.370712 O\n0.219858 0.116965 0.306755 F\n0.241486 0.102860 0.639653 F\n0.242934 0.894682 0.806329 F\n0.268474 0.397945 0.149862 F\n0.272826 0.618001 0.311878 F\n0.251154 0.383188 0.478675 F\n0.246969 0.615997 0.978013 F\n0.721471 0.617218 0.194659 F\n0.723357 0.615466 0.524986 F\n0.730428 0.621621 0.858406 F\n0.753219 0.369203 0.685276 F\n0.788283 0.128096 0.184141 F\n0.760572 0.114087 0.531858 F\n0.760557 0.895607 0.351949 F\n0.736548 0.879715 0.025490 F\n0.758084 0.117297 0.854165 F\n0.770314 0.851400 0.692652 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.120855549857484,
"density_atomic": 0.08164584430190296,
"volume": 440.9287491336645,
"volume_molar": 7.375930534482378,
"formula_full": "Mn12 O7 F17",
"formula_reduced": "Mn12O7F17",
"formula_anonymous": "A7B12C17",
"energy": -268.95337036,
"energy_per_atom": -7.470926954444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.27437036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.0021702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.761000Z",
"spacegroup": 1
},
{
"id": "mp-1368738",
"created_at": "2022-09-04T14:41:32.935548Z",
"structure_string": "Ca2 Fe2 Mo2 O12\n1.0\n5.608493 0.000000 0.000000\n0.000000 5.389043 0.000000\n0.000000 5.366109 7.677799\nCa Fe Mo O\n2 2 2 12\ndirect\n0.313913 0.737223 0.251098 Ca\n0.686087 0.737223 0.751098 Ca\n0.247023 0.995395 0.499778 Fe\n0.752977 0.995395 0.999778 Fe\n0.220280 0.494935 0.001732 Mo\n0.779720 0.494935 0.501732 Mo\n0.530177 0.253278 0.473381 O\n0.049993 0.747822 0.042888 O\n0.950007 0.747822 0.542888 O\n0.469823 0.253278 0.973381 O\n0.474123 0.687653 0.524770 O\n0.960098 0.342306 0.955049 O\n0.039902 0.342306 0.455049 O\n0.525877 0.687653 0.024770 O\n0.731809 0.801908 0.254739 O\n0.237873 0.176387 0.243898 O\n0.268191 0.801908 0.754739 O\n0.762127 0.176387 0.743898 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Mo",
"O"
],
"chemical_system": "Ca-Fe-Mo-O",
"density": 4.119693815348205,
"density_atomic": 0.07756716802519471,
"volume": 232.05694442980555,
"volume_molar": 7.763775464954372,
"formula_full": "Ca2 Fe2 Mo2 O12",
"formula_reduced": "CaFeMoO6",
"formula_anonymous": "ABCD6",
"energy": -138.60443923,
"energy_per_atom": -7.700246623888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.44443923,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0007287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.076000Z",
"spacegroup": 7
},
{
"id": "mp-1102098",
"created_at": "2022-09-04T14:41:32.246432Z",
"structure_string": "Nd8 Au4\n1.0\n5.078691 0.000000 0.000000\n0.000000 7.330228 0.000000\n0.000000 0.000000 9.356316\nNd Au\n8 4\ndirect\n0.250000 0.848703 0.914664 Nd\n0.250000 0.348703 0.585336 Nd\n0.750000 0.151297 0.085336 Nd\n0.750000 0.651297 0.414664 Nd\n0.250000 0.492414 0.175721 Nd\n0.250000 0.992414 0.324279 Nd\n0.750000 0.507586 0.824279 Nd\n0.750000 0.007586 0.675721 Nd\n0.250000 0.257103 0.903475 Au\n0.250000 0.757103 0.596525 Au\n0.750000 0.742897 0.096525 Au\n0.750000 0.242897 0.403475 Au\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Nd",
"Au"
],
"chemical_system": "Au-Nd",
"density": 9.257206438717352,
"density_atomic": 0.034451417176688655,
"volume": 348.3165855981021,
"volume_molar": 17.480095895952996,
"formula_full": "Nd8 Au4",
"formula_reduced": "Nd2Au",
"formula_anonymous": "AB2",
"energy": -57.86817671,
"energy_per_atom": -4.822348059166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.86817671,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0159676,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.246000Z",
"spacegroup": 62
},
{
"id": "mp-761779",
"created_at": "2022-09-04T14:41:33.081204Z",
"structure_string": "K9 W20 O60\n1.0\n0.001027 0.000641 7.840794\n-0.020925 12.547913 -3.919369\n-12.533895 0.020105 -3.922039\nK W O\n9 20 60\ndirect\n0.750588 0.674175 0.827003 K\n0.250900 0.674113 0.827331 K\n0.423084 0.172561 0.673792 K\n0.923015 0.172230 0.673744 K\n0.500000 0.500000 0.500000 K\n0.576916 0.827439 0.326208 K\n0.076985 0.827770 0.326256 K\n0.749100 0.325887 0.172669 K\n0.249412 0.325825 0.172997 K\n0.315835 0.206573 0.925086 W\n0.816142 0.206352 0.925885 W\n0.608300 0.924088 0.792546 W\n0.109861 0.926257 0.793438 W\n0.818485 0.424530 0.708523 W\n0.314933 0.424127 0.708734 W\n0.896070 0.711394 0.576898 W\n0.390735 0.708692 0.575826 W\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.500000 W\n0.103930 0.288606 0.423102 W\n0.609265 0.291308 0.424174 W\n0.685067 0.575873 0.291266 W\n0.181515 0.575470 0.291477 W\n0.890139 0.073743 0.206562 W\n0.391700 0.075912 0.207454 W\n0.684165 0.793427 0.074914 W\n0.183858 0.793648 0.074115 W\n0.500000 0.500000 0.000000 W\n0.000000 0.500000 0.000000 W\n0.143012 0.855863 0.930201 O\n0.642943 0.855626 0.930235 O\n0.567969 0.207882 0.925684 O\n0.065581 0.207820 0.925747 O\n0.713989 0.072091 0.855922 O\n0.215310 0.073129 0.857504 O\n0.422188 0.500823 0.844290 O\n0.923682 0.501254 0.845365 O\n0.789197 0.287974 0.790224 O\n0.288084 0.285008 0.791706 O\n0.365144 0.925764 0.792989 O\n0.853502 0.925697 0.792913 O\n0.060697 0.423721 0.709801 O\n0.572580 0.424667 0.708492 O\n0.998877 0.787073 0.710522 O\n0.502907 0.791188 0.715064 O\n0.077445 0.000431 0.654439 O\n0.578033 0.001241 0.654765 O\n0.856412 0.570024 0.643992 O\n0.358400 0.573392 0.642684 O\n0.136013 0.708526 0.576214 O\n0.647725 0.707175 0.575243 O\n0.214942 0.357255 0.571891 O\n0.714794 0.357189 0.573717 O\n0.743295 0.999805 0.499977 O\n0.079765 0.158634 0.501605 O\n0.256705 0.000195 0.500023 O\n0.578821 0.155787 0.501149 O\n0.421179 0.844213 0.498851 O\n0.920235 0.841366 0.498395 O\n0.785058 0.642745 0.428109 O\n0.285206 0.642811 0.426283 O\n0.352275 0.292825 0.424757 O\n0.863987 0.291474 0.423786 O\n0.641600 0.426608 0.357316 O\n0.143588 0.429976 0.356008 O\n0.922555 0.999569 0.345561 O\n0.421967 0.998759 0.345235 O\n0.001123 0.212927 0.289477 O\n0.497093 0.208812 0.284936 O\n0.427420 0.575333 0.291508 O\n0.939303 0.576279 0.290199 O\n0.146498 0.074303 0.207088 O\n0.634856 0.074236 0.207011 O\n0.711916 0.714992 0.208294 O\n0.210803 0.712026 0.209776 O\n0.577812 0.499177 0.155710 O\n0.076318 0.498746 0.154635 O\n0.784690 0.926871 0.142496 O\n0.286011 0.927909 0.144078 O\n0.432031 0.792118 0.074316 O\n0.934419 0.792180 0.074253 O\n0.357057 0.144374 0.069765 O\n0.856988 0.144137 0.069799 O\n0.422886 0.344977 0.000697 O\n0.922541 0.344839 0.000305 O\n0.249857 0.499984 0.000198 O\n0.750143 0.500016 0.999802 O\n0.577114 0.655023 0.999303 O\n0.077459 0.655161 0.999695 O\n",
"nsites": 89,
"nelements": 3,
"elements": [
"K",
"W",
"O"
],
"chemical_system": "K-O-W",
"density": 6.717726008027503,
"density_atomic": 0.07217391664215018,
"volume": 1233.1324686351197,
"volume_molar": 8.343929552637052,
"formula_full": "K9 W20 O60",
"formula_reduced": "K9(WO3)20",
"formula_anonymous": "A9B20C60",
"energy": -765.3139043600002,
"energy_per_atom": -8.599032633258428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -635.33390436,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.5334164,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.722000Z",
"spacegroup": 2
},
{
"id": "mp-1245703",
"created_at": "2022-09-04T14:41:33.083583Z",
"structure_string": "Ba2 Ru4 N4\n1.0\n6.697625 0.003490 -0.004824\n3.195407 5.712488 0.000000\n7.004437 -3.918086 5.415998\nBa Ru N\n2 4 4\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.722456 0.500000 0.638772 Ru\n0.277544 0.500000 0.361228 Ru\n0.277544 0.222456 0.861228 Ru\n0.722456 0.777544 0.138772 Ru\n0.687737 0.500000 0.156131 N\n0.312263 0.500000 0.843869 N\n0.312263 0.187737 0.343869 N\n0.687737 0.812263 0.656131 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Ru",
"N"
],
"chemical_system": "Ba-N-Ru",
"density": 5.8841576624358645,
"density_atomic": 0.04821376284213662,
"volume": 207.4096567144612,
"volume_molar": 12.490501477177643,
"formula_full": "Ba2 Ru4 N4",
"formula_reduced": "Ba(RuN)2",
"formula_anonymous": "AB2C2",
"energy": -75.76359335000001,
"energy_per_atom": -7.576359335000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.31959335,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.697000Z",
"spacegroup": 140
},
{
"id": "mp-642811",
"created_at": "2022-09-04T14:41:33.090348Z",
"structure_string": "K1 Cu2 H2 Se2 O10\n1.0\n3.318627 5.655071 0.000000\n-3.318627 5.655071 0.000000\n0.000000 5.293291 6.927627\nK Cu H Se O\n1 2 2 2 10\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.703812 0.703812 0.625408 H\n0.296188 0.296188 0.374592 H\n0.080712 0.080712 0.693734 Se\n0.919288 0.919288 0.306266 Se\n0.194272 0.194272 0.752641 O\n0.805728 0.805728 0.247359 O\n0.188994 0.188994 0.435237 O\n0.811006 0.811006 0.564763 O\n0.770268 0.195005 0.751936 O\n0.195005 0.770268 0.751936 O\n0.229732 0.804995 0.248064 O\n0.804995 0.229732 0.248064 O\n0.698541 0.698541 0.991355 O\n0.301459 0.301459 0.008645 O\n",
"nsites": 17,
"nelements": 5,
"elements": [
"K",
"Cu",
"H",
"Se",
"O"
],
"chemical_system": "Cu-H-K-O-Se",
"density": 3.104429141289233,
"density_atomic": 0.06537894758262383,
"volume": 260.0225398017602,
"volume_molar": 9.211131385052367,
"formula_full": "K1 Cu2 H2 Se2 O10",
"formula_reduced": "KCu2H2(SeO5)2",
"formula_anonymous": "AB2C2D2E10",
"energy": -90.88728028,
"energy_per_atom": -5.346310604705883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.01728028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0039676,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.692000Z",
"spacegroup": 12
},
{
"id": "mp-1021415",
"created_at": "2022-09-04T14:41:33.094108Z",
"structure_string": "La2 Mg12 Sn2\n1.0\n5.253729 0.000000 0.000000\n0.000000 6.529946 0.000000\n0.000000 0.000000 11.951848\nLa Mg Sn\n2 12 2\ndirect\n0.500000 0.500000 0.170388 La\n0.500000 0.000000 0.670388 La\n0.500000 0.252140 0.418113 Mg\n0.500000 0.747860 0.418113 Mg\n0.000000 0.754307 0.077507 Mg\n0.000000 0.245693 0.077507 Mg\n0.000000 0.000000 0.334629 Mg\n0.000000 0.500000 0.338576 Mg\n0.500000 0.752140 0.918113 Mg\n0.500000 0.247860 0.918113 Mg\n0.000000 0.254307 0.577507 Mg\n0.000000 0.745693 0.577507 Mg\n0.000000 0.500000 0.834629 Mg\n0.000000 0.000000 0.838576 Mg\n0.500000 0.000000 0.165164 Sn\n0.500000 0.500000 0.665164 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Mg",
"Sn"
],
"chemical_system": "La-Mg-Sn",
"density": 3.2677710307597803,
"density_atomic": 0.039021832864771185,
"volume": 410.0268702253799,
"volume_molar": 15.432747049246817,
"formula_full": "La2 Mg12 Sn2",
"formula_reduced": "LaMg6Sn",
"formula_anonymous": "ABC6",
"energy": -38.61169924,
"energy_per_atom": -2.4132312025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.61169924,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0146289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.220000Z",
"spacegroup": 38
},
{
"id": "mp-1112279",
"created_at": "2022-09-04T14:41:33.115330Z",
"structure_string": "K2 Ag1 Pd1 F6\n1.0\n0.000000 4.381326 4.381326\n4.381326 0.000000 4.381326\n4.381326 4.381326 0.000000\nK Ag Pd F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pd\n0.761311 0.238689 0.238689 F\n0.238689 0.238689 0.761311 F\n0.238689 0.761311 0.761311 F\n0.238689 0.761311 0.238689 F\n0.761311 0.238689 0.761311 F\n0.761311 0.761311 0.238689 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ag",
"Pd",
"F"
],
"chemical_system": "Ag-F-K-Pd",
"density": 4.012697943152084,
"density_atomic": 0.05945019698109864,
"volume": 168.2080212985562,
"volume_molar": 10.129723812209834,
"formula_full": "K2 Ag1 Pd1 F6",
"formula_reduced": "K2AgPdF6",
"formula_anonymous": "ABC2D6",
"energy": -43.30109303,
"energy_per_atom": -4.3301093029999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.52909303,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0011929,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.773000Z",
"spacegroup": 225
},
{
"id": "mp-510184",
"created_at": "2022-09-04T14:41:31.924895Z",
"structure_string": "Gd4 Os8\n1.0\n2.673001 -4.629774 0.000000\n2.673001 4.629774 0.000000\n0.000000 0.000000 8.899322\nGd Os\n4 8\ndirect\n0.333333 0.666667 0.434055 Gd\n0.666667 0.333333 0.565945 Gd\n0.666667 0.333333 0.934055 Gd\n0.333333 0.666667 0.065945 Gd\n0.000000 0.000000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.828440 0.171560 0.250000 Os\n0.828440 0.656880 0.250000 Os\n0.343120 0.171560 0.250000 Os\n0.171560 0.828440 0.750000 Os\n0.171560 0.343120 0.750000 Os\n0.656880 0.828440 0.750000 Os\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Gd",
"Os"
],
"chemical_system": "Gd-Os",
"density": 16.214791648339283,
"density_atomic": 0.05447978895730965,
"volume": 220.26517043601615,
"volume_molar": 11.053898840758999,
"formula_full": "Gd4 Os8",
"formula_reduced": "GdOs2",
"formula_anonymous": "AB2",
"energy": -149.14225195,
"energy_per_atom": -12.428520995833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.14225195,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.6319808,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.139000Z",
"spacegroup": 194
}
]
}