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=12182",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12180",
"results": [
{
"id": "mp-676861",
"created_at": "2022-09-04T14:44:49.866500Z",
"structure_string": "Al1 Sb1 O4\n1.0\n3.171304 -3.236237 0.000000\n3.171304 3.236237 0.000000\n0.000000 0.000000 3.055526\nAl Sb O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Sb\n0.688538 0.688538 0.000000 O\n0.797858 0.202142 0.500000 O\n0.202142 0.797858 0.500000 O\n0.311462 0.311462 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Al",
"Sb",
"O"
],
"chemical_system": "Al-O-Sb",
"density": 5.632514526292365,
"density_atomic": 0.09566588135597337,
"volume": 62.718284878116165,
"volume_molar": 6.29497232936325,
"formula_full": "Al1 Sb1 O4",
"formula_reduced": "AlSbO4",
"formula_anonymous": "ABC4",
"energy": -42.92662249,
"energy_per_atom": -7.154437081666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.17862249,
"band_gap": 1.6178,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.353000Z",
"spacegroup": 65
},
{
"id": "mp-697408",
"created_at": "2022-09-04T14:44:27.230195Z",
"structure_string": "H20 C4 N4 O10\n1.0\n3.805912 0.000000 0.000000\n0.000000 8.062578 0.000000\n0.000000 0.000000 10.370815\nH C N O\n20 4 4 10\ndirect\n0.437909 0.060143 0.645998 H\n0.437909 0.939857 0.354002 H\n0.562091 0.560143 0.854002 H\n0.562091 0.439857 0.145998 H\n0.709670 0.021779 0.776221 H\n0.709670 0.978221 0.223779 H\n0.290330 0.521779 0.723779 H\n0.290330 0.478221 0.276221 H\n0.367636 0.153025 0.791713 H\n0.367636 0.846975 0.208287 H\n0.632364 0.653025 0.708287 H\n0.632364 0.346975 0.291713 H\n0.725744 0.206752 0.700121 H\n0.725744 0.793248 0.299879 H\n0.274256 0.706752 0.799879 H\n0.274256 0.293248 0.200121 H\n0.029518 0.099497 0.483608 H\n0.029518 0.900503 0.516392 H\n0.970482 0.599497 0.016392 H\n0.970482 0.400503 0.983608 H\n0.930575 0.407405 0.523354 C\n0.930575 0.592595 0.476646 C\n0.069425 0.907405 0.976646 C\n0.069425 0.092595 0.023354 C\n0.558308 0.110138 0.727552 N\n0.558308 0.889862 0.272448 N\n0.441692 0.610138 0.772448 N\n0.441692 0.389862 0.227552 N\n0.858505 0.296985 0.440126 O\n0.858505 0.703015 0.559874 O\n0.141495 0.796985 0.059874 O\n0.141495 0.203015 0.940126 O\n0.999235 0.380255 0.641173 O\n0.999235 0.619745 0.358827 O\n0.000765 0.880255 0.858827 O\n0.000765 0.119745 0.141173 O\n0.179584 0.000000 0.500000 O\n0.820416 0.500000 0.000000 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.483070652906617,
"density_atomic": 0.11940926852098137,
"volume": 318.2332533368047,
"volume_molar": 5.043277489755204,
"formula_full": "H20 C4 N4 O10",
"formula_reduced": "H10C2N2O5",
"formula_anonymous": "A2B2C5D10",
"energy": -227.09034441,
"energy_per_atom": -5.976061695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.77634441000004,
"band_gap": 3.4173,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.578000Z",
"spacegroup": 18
},
{
"id": "mp-1030929",
"created_at": "2022-09-04T14:44:26.699753Z",
"structure_string": "K1 Mg6 Bi1 O8\n1.0\n9.202074 0.000000 0.000000\n0.000000 4.598400 0.000000\n0.000000 0.000000 4.598400\nK Mg Bi O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.227736 0.000000 0.500000 Mg\n0.772264 -0.000000 0.500000 Mg\n0.227736 0.500000 0.000000 Mg\n0.772264 0.500000 -0.000000 Mg\n0.500000 0.000000 0.000000 Bi\n0.255193 -0.000000 0.000000 O\n0.744807 0.000000 -0.000000 O\n0.251747 0.500000 0.500000 O\n0.748253 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": [
"K",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-K-Mg-O",
"density": 4.453899624958135,
"density_atomic": 0.08222819712725876,
"volume": 194.58045486802942,
"volume_molar": 7.323693052250627,
"formula_full": "K1 Mg6 Bi1 O8",
"formula_reduced": "KMg6BiO8",
"formula_anonymous": "ABC6D8",
"energy": -91.33082022,
"energy_per_atom": -5.70817626375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.83482022,
"band_gap": 1.7999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.015000Z",
"spacegroup": 123
},
{
"id": "mp-1030102",
"created_at": "2022-09-04T14:44:31.155256Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.697630 -2.940382 0.000000\n1.697630 2.940382 0.000000\n0.000000 0.000000 38.854667\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333333 0.666667 0.045659 Te\n0.333333 0.666667 0.421162 Te\n0.333333 0.666667 0.142173 Te\n0.333333 0.666667 0.518211 Te\n0.000000 0.000000 0.093894 Mo\n0.000000 0.000000 0.469665 W\n0.333333 0.666667 0.281773 W\n0.333333 0.666667 0.657530 W\n0.000000 0.000000 0.324475 Se\n0.000000 0.000000 0.239125 Se\n0.000000 0.000000 0.696322 S\n0.000000 0.000000 0.618760 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.907175525599116,
"density_atomic": 0.030935793657393677,
"volume": 387.90018232268596,
"volume_molar": 19.466579156473987,
"formula_full": "Te4 Mo1 W3 Se2 S2",
"formula_reduced": "Te4MoW3(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -85.67587961000001,
"energy_per_atom": -7.139656634166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.03787961,
"band_gap": 2.037,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.140000Z",
"spacegroup": 156
},
{
"id": "mp-1246267",
"created_at": "2022-09-04T14:44:27.196857Z",
"structure_string": "Si12 Bi20 N36\n1.0\n8.096056 -0.044670 0.000000\n-8.702898 8.118074 0.000000\n0.000000 0.000000 15.865150\nSi Bi N\n12 20 36\ndirect\n0.000000 0.772004 0.025963 Si\n0.000000 0.227996 0.974037 Si\n0.000000 0.727996 0.525963 Si\n0.000000 0.272004 0.474037 Si\n0.000000 0.203956 0.769172 Si\n0.000000 0.796044 0.230828 Si\n0.000000 0.296044 0.269172 Si\n0.000000 0.703956 0.730828 Si\n0.500000 0.779643 0.750000 Si\n0.500000 0.720357 0.250000 Si\n0.500000 0.220357 0.250000 Si\n0.500000 0.279643 0.750000 Si\n0.000000 0.516305 0.867706 Bi\n0.000000 0.483695 0.132294 Bi\n0.000000 0.983695 0.367706 Bi\n0.000000 0.016305 0.632294 Bi\n0.389423 0.965347 0.874651 Bi\n0.389423 0.424077 0.125349 Bi\n0.389423 0.924077 0.374651 Bi\n0.389423 0.465347 0.625349 Bi\n0.610577 0.034653 0.125349 Bi\n0.610577 0.575923 0.874651 Bi\n0.610577 0.075923 0.625349 Bi\n0.610577 0.534653 0.374651 Bi\n0.000000 0.484104 0.639188 Bi\n0.000000 0.515896 0.360812 Bi\n0.000000 0.015896 0.139188 Bi\n0.000000 0.984104 0.860812 Bi\n0.504634 0.252316 0.000000 Bi\n0.504634 0.752316 0.500000 Bi\n0.495366 0.747684 0.000000 Bi\n0.495366 0.247684 0.500000 Bi\n0.000000 0.309267 0.691356 N\n0.000000 0.690733 0.308644 N\n0.000000 0.190733 0.191356 N\n0.000000 0.809267 0.808644 N\n0.000000 0.249929 0.868410 N\n0.000000 0.750071 0.131590 N\n0.000000 0.250071 0.368410 N\n0.000000 0.749929 0.631590 N\n0.000000 0.650311 0.963412 N\n0.000000 0.349689 0.036588 N\n0.000000 0.849689 0.463412 N\n0.000000 0.150311 0.536588 N\n0.765754 0.491825 0.762099 N\n0.765754 0.273931 0.237901 N\n0.765754 0.773931 0.262099 N\n0.765754 0.991825 0.737901 N\n0.234246 0.508175 0.237901 N\n0.234246 0.726069 0.762099 N\n0.234246 0.226069 0.737901 N\n0.234246 0.008175 0.262099 N\n0.458512 0.185287 0.844867 N\n0.458512 0.273225 0.155133 N\n0.458512 0.773225 0.344867 N\n0.458512 0.685287 0.655133 N\n0.541488 0.814713 0.155133 N\n0.541488 0.726775 0.844867 N\n0.541488 0.226775 0.655133 N\n0.541488 0.314713 0.344867 N\n0.256815 0.979722 0.992875 N\n0.256815 0.277093 0.007125 N\n0.256815 0.777093 0.492875 N\n0.256815 0.479722 0.507125 N\n0.743185 0.020278 0.007125 N\n0.743185 0.722907 0.992875 N\n0.743185 0.222907 0.507125 N\n0.743185 0.520278 0.492875 N\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Si",
"Bi",
"N"
],
"chemical_system": "Bi-N-Si",
"density": 8.04330066193536,
"density_atomic": 0.0656016392699468,
"volume": 1036.5594634027982,
"volume_molar": 9.179863227531941,
"formula_full": "Si12 Bi20 N36",
"formula_reduced": "Si3Bi5N9",
"formula_anonymous": "A3B5C9",
"energy": -451.08783084,
"energy_per_atom": -6.63364457117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.09183084,
"band_gap": 1.234,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.677000Z",
"spacegroup": 64
},
{
"id": "mp-755488",
"created_at": "2022-09-04T14:44:50.489596Z",
"structure_string": "Sr4 Ta4 N4 O8\n1.0\n8.067418 0.000000 0.000000\n0.000000 5.774524 0.000000\n0.000000 0.038846 5.795113\nSr Ta N O\n4 4 4 8\ndirect\n0.753005 0.995670 0.995143 Sr\n0.751123 0.494554 0.494283 Sr\n0.251123 0.505446 0.505717 Sr\n0.253005 0.004330 0.004857 Sr\n0.501505 0.995833 0.516421 Ta\n0.001505 0.004167 0.483579 Ta\n0.002029 0.504635 0.016433 Ta\n0.502029 0.495365 0.983567 Ta\n0.999982 0.763607 0.233773 N\n0.525437 0.736573 0.733711 N\n0.025437 0.263427 0.266289 N\n0.499982 0.236393 0.766227 N\n0.498389 0.777267 0.228556 O\n0.749098 0.474367 0.030736 O\n0.249274 0.970543 0.526759 O\n0.970157 0.723304 0.729491 O\n0.470157 0.276696 0.270509 O\n0.249098 0.525633 0.969264 O\n0.749274 0.029457 0.473241 O\n0.998389 0.222733 0.771444 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ta",
"N",
"O"
],
"chemical_system": "N-O-Sr-Ta",
"density": 7.7395979031562945,
"density_atomic": 0.07408279113559307,
"volume": 269.9682300494615,
"volume_molar": 8.128933410429594,
"formula_full": "Sr4 Ta4 N4 O8",
"formula_reduced": "SrTaNO2",
"formula_anonymous": "ABCD2",
"energy": -182.04853072,
"energy_per_atom": -9.102426536,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.10853072,
"band_gap": 0.891,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.143000Z",
"spacegroup": 4
},
{
"id": "mp-1097132",
"created_at": "2022-09-04T14:44:25.802518Z",
"structure_string": "Y2 Hg1 Pb1\n1.0\n-6.079115 6.407680 9.229560\n6.079115 -6.407680 9.229560\n6.079115 6.407680 -9.229560\nY Hg Pb\n2 1 1\ndirect\n0.000000 0.266968 0.266968 Y\n0.000000 0.733032 0.733032 Y\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Hg",
"Pb"
],
"chemical_system": "Hg-Pb-Y",
"density": 0.6761908091192732,
"density_atomic": 0.002781492085519419,
"volume": 1438.0770741086023,
"volume_molar": 216.50756410027387,
"formula_full": "Y2 Hg1 Pb1",
"formula_reduced": "Y2HgPb",
"formula_anonymous": "ABC2",
"energy": -10.18232748,
"energy_per_atom": -2.54558187,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.18232748,
"band_gap": 0.1980999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.880000Z",
"spacegroup": 71
},
{
"id": "mp-1246036",
"created_at": "2022-09-04T14:44:31.302781Z",
"structure_string": "Ba4 Sn4 N8\n1.0\n7.254361 0.096035 0.000000\n11.744933 5.794257 0.000000\n0.000000 0.000000 7.948493\nBa Sn N\n4 4 8\ndirect\n0.000000 0.178248 0.584041 Ba\n0.000000 0.821752 0.415959 Ba\n0.000000 0.321752 0.084041 Ba\n0.000000 0.678248 0.915959 Ba\n0.000000 0.436191 0.651479 Sn\n0.000000 0.563809 0.348521 Sn\n0.000000 0.063809 0.151479 Sn\n0.000000 0.936191 0.848521 Sn\n0.000000 0.096065 0.888118 N\n0.000000 0.903935 0.111882 N\n0.000000 0.403935 0.388118 N\n0.000000 0.596065 0.611882 N\n0.500000 0.599970 0.750000 N\n0.500000 0.900030 0.250000 N\n0.500000 0.400030 0.250000 N\n0.500000 0.099970 0.750000 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Sn",
"N"
],
"chemical_system": "Ba-N-Sn",
"density": 5.802775794207328,
"density_atomic": 0.04920976368068993,
"volume": 325.1387286437722,
"volume_molar": 12.237694940126499,
"formula_full": "Ba4 Sn4 N8",
"formula_reduced": "BaSnN2",
"formula_anonymous": "ABC2",
"energy": -96.58294945,
"energy_per_atom": -6.036434340625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.69494945,
"band_gap": 0.7749999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.076000Z",
"spacegroup": 64
},
{
"id": "mp-6800",
"created_at": "2022-09-04T14:44:31.309539Z",
"structure_string": "K2 Li2 S2 O8\n1.0\n2.606945 -4.515362 0.000000\n2.606945 4.515362 0.000000\n0.000000 0.000000 8.812700\nK Li S O\n2 2 2 8\ndirect\n0.000000 0.000000 0.180288 K\n0.000000 0.000000 0.680288 K\n0.333333 0.666667 0.493234 Li\n0.666667 0.333333 0.993234 Li\n0.333333 0.666667 0.883056 S\n0.666667 0.333333 0.383056 S\n0.940229 0.339451 0.438015 O\n0.600778 0.660549 0.938015 O\n0.660549 0.600778 0.438015 O\n0.399222 0.059771 0.438015 O\n0.333333 0.666667 0.713878 O\n0.666667 0.333333 0.213878 O\n0.339451 0.940229 0.938015 O\n0.059771 0.399222 0.938015 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Li",
"S",
"O"
],
"chemical_system": "K-Li-O-S",
"density": 2.274655092020711,
"density_atomic": 0.06747837435342749,
"volume": 207.47387787786687,
"volume_molar": 8.924549261454032,
"formula_full": "K2 Li2 S2 O8",
"formula_reduced": "KLiSO4",
"formula_anonymous": "ABCD4",
"energy": -86.17670672999999,
"energy_per_atom": -6.155479052142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.68070673,
"band_gap": 5.3423,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.566000Z",
"spacegroup": 159
},
{
"id": "mp-1210145",
"created_at": "2022-09-04T14:44:31.319528Z",
"structure_string": "Nd4 Cr4 Ge4 O20\n1.0\n5.879937 0.000000 0.000000\n0.000000 7.584835 0.000000\n0.000000 0.000000 8.636706\nNd Cr Ge O\n4 4 4 20\ndirect\n0.500000 0.358638 0.325824 Nd\n0.500000 0.641362 0.674176 Nd\n0.500000 0.141362 0.825824 Nd\n0.500000 0.858638 0.174176 Nd\n0.246580 0.000000 0.500000 Cr\n0.753420 0.000000 0.500000 Cr\n0.753420 0.500000 0.000000 Cr\n0.246580 0.500000 0.000000 Cr\n0.000000 0.115654 0.143058 Ge\n0.000000 0.884346 0.856942 Ge\n0.000000 0.384346 0.643058 Ge\n0.000000 0.615654 0.356942 Ge\n0.242862 0.104787 0.282061 O\n0.757138 0.895213 0.717939 O\n0.242862 0.895213 0.717939 O\n0.757138 0.395213 0.782061 O\n0.757138 0.104787 0.282061 O\n0.242862 0.604787 0.217939 O\n0.757138 0.604787 0.217939 O\n0.242862 0.395213 0.782061 O\n0.000000 0.338050 0.076296 O\n0.000000 0.661950 0.923704 O\n0.000000 0.161950 0.576296 O\n0.000000 0.838050 0.423704 O\n0.500000 0.335500 0.052314 O\n0.500000 0.664500 0.947686 O\n0.500000 0.164500 0.552314 O\n0.500000 0.835500 0.447686 O\n0.207012 0.000000 0.000000 O\n0.792988 0.000000 0.000000 O\n0.792988 0.500000 0.500000 O\n0.207012 0.500000 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Nd",
"Cr",
"Ge",
"O"
],
"chemical_system": "Cr-Ge-Nd-O",
"density": 6.016059406729273,
"density_atomic": 0.08307742588763929,
"volume": 385.18285392327175,
"volume_molar": 7.24882926457644,
"formula_full": "Nd4 Cr4 Ge4 O20",
"formula_reduced": "NdCrGeO5",
"formula_anonymous": "ABCD5",
"energy": -264.92262997,
"energy_per_atom": -8.2788321865625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.18662997,
"band_gap": 2.5664,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0029779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.582000Z",
"spacegroup": 55
},
{
"id": "mp-1183664",
"created_at": "2022-09-04T14:44:50.311780Z",
"structure_string": "Ca6 Si6 H2 O19\n1.0\n7.093829 0.000000 0.000000\n-0.010791 7.416236 0.000000\n-0.014962 -1.841768 8.611977\nCa Si H O\n6 6 2 19\ndirect\n0.655832 0.837852 0.866078 Ca\n0.344168 0.162148 0.133922 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 Ca\n0.652517 0.343731 0.856425 Ca\n0.347483 0.656269 0.143575 Ca\n0.943387 0.045083 0.681530 Si\n0.056613 0.954917 0.318470 Si\n0.226481 0.364645 0.789494 Si\n0.773519 0.635355 0.210506 Si\n0.228680 0.781819 0.789924 Si\n0.771320 0.218181 0.210076 Si\n0.858683 0.550128 0.685010 H\n0.141317 0.449872 0.314990 H\n0.722854 0.553773 0.700109 O\n0.277146 0.446227 0.299891 O\n0.718402 0.048781 0.701867 O\n0.281598 0.951219 0.298133 O\n0.330153 0.859494 0.957643 O\n0.669847 0.140506 0.042357 O\n0.325836 0.368419 0.957428 O\n0.674164 0.631581 0.042572 O\n0.024876 0.247227 0.768889 O\n0.975124 0.752773 0.231111 O\n0.027332 0.890771 0.772157 O\n0.972668 0.109229 0.227843 O\n0.378665 0.787184 0.652369 O\n0.621335 0.212816 0.347631 O\n0.380461 0.291640 0.654553 O\n0.619539 0.708360 0.345447 O\n0.144653 0.572025 0.784311 O\n0.855347 0.427975 0.215689 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Ca",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-O-Si",
"density": 2.620470056427188,
"density_atomic": 0.0728361231764546,
"volume": 453.0718901670999,
"volume_molar": 8.268068778744047,
"formula_full": "Ca6 Si6 H2 O19",
"formula_reduced": "Ca6Si6H2O19",
"formula_anonymous": "A2B6C6D19",
"energy": -252.50195837,
"energy_per_atom": -7.651574496060606,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.44895837,
"band_gap": 4.4792,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.138000Z",
"spacegroup": 2
},
{
"id": "mp-1104166",
"created_at": "2022-09-04T14:44:50.537578Z",
"structure_string": "Sc4 Cd2 Se8\n1.0\n0.000000 5.686845 5.686845\n5.686845 0.000000 5.686845\n5.686845 5.686845 0.000000\nSc Cd Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Sc\n0.625000 0.125000 0.625000 Sc\n0.625000 0.625000 0.125000 Sc\n0.625000 0.625000 0.625000 Sc\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Cd\n0.844050 0.385317 0.385317 Se\n0.385317 0.844050 0.385317 Se\n0.385317 0.385317 0.844050 Se\n0.385317 0.385317 0.385317 Se\n0.405950 0.864683 0.864683 Se\n0.864683 0.405950 0.864683 Se\n0.864683 0.864683 0.405950 Se\n0.864683 0.864683 0.864683 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sc",
"Cd",
"Se"
],
"chemical_system": "Cd-Sc-Se",
"density": 4.67844118843432,
"density_atomic": 0.038061321760722654,
"volume": 367.82747819460354,
"volume_molar": 15.822206064883808,
"formula_full": "Sc4 Cd2 Se8",
"formula_reduced": "Sc2CdSe4",
"formula_anonymous": "AB2C4",
"energy": -78.36782649,
"energy_per_atom": -5.597701892142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.59182649,
"band_gap": 0.4850000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.55e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.833000Z",
"spacegroup": 227
}
]
}