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=updated_at&page=141",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=139",
"results": [
{
"id": "mp-772435",
"created_at": "2022-09-04T14:39:08.854853Z",
"structure_string": "Li6 Al4 Fe2 O12\n1.0\n5.347689 0.000000 0.000000\n-0.023848 5.857740 0.000000\n-1.163816 -0.111395 7.732400\nLi Al Fe O\n6 4 2 12\ndirect\n0.176298 0.843072 0.094393 Li\n0.347177 0.663523 0.419686 Li\n0.502228 0.834588 0.744249 Li\n0.497772 0.165412 0.255751 Li\n0.652823 0.336477 0.580314 Li\n0.823702 0.156928 0.905607 Li\n0.175253 0.167741 0.589164 Al\n0.658024 0.672100 0.077939 Al\n0.341976 0.327900 0.922061 Al\n0.824747 0.832259 0.410836 Al\n0.994686 0.669435 0.753498 Fe\n0.005314 0.330565 0.246502 Fe\n0.976570 0.665230 0.253847 O\n0.173046 0.187536 0.074598 O\n0.145169 0.853539 0.581225 O\n0.308193 0.321712 0.425907 O\n0.532384 0.827850 0.245221 O\n0.340622 0.641862 0.920891 O\n0.659378 0.358138 0.079109 O\n0.467616 0.172150 0.754779 O\n0.691807 0.678288 0.574093 O\n0.854831 0.146461 0.418775 O\n0.826954 0.812464 0.925402 O\n0.023430 0.334770 0.746153 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-Li-O",
"density": 3.1072851637877603,
"density_atomic": 0.09908335322151056,
"volume": 242.22030461913866,
"volume_molar": 6.0778532056105465,
"formula_full": "Li6 Al4 Fe2 O12",
"formula_reduced": "Li3Al2FeO6",
"formula_anonymous": "AB2C3D6",
"energy": -166.7706185,
"energy_per_atom": -6.9487757708333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.0146185,
"band_gap": 2.4021,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9996713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.712000Z",
"spacegroup": 2
},
{
"id": "mp-1106360",
"created_at": "2022-09-04T14:39:28.948447Z",
"structure_string": "Sm2 Cr2 Te2 O12\n1.0\n-2.609545 -4.520700 0.000046\n-2.610267 4.521117 -0.000091\n-0.000158 0.000274 -10.086530\nSm Cr Te O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Sm\n0.333449 0.666724 0.250000 Cr\n0.666551 0.333276 0.750000 Cr\n0.333183 0.666591 0.750000 Te\n0.666817 0.333409 0.250000 Te\n0.369869 0.359650 0.141856 O\n0.640442 0.010219 0.141847 O\n0.989873 0.630207 0.141865 O\n0.630131 0.640350 0.858143 O\n0.359558 0.989781 0.858153 O\n0.010127 0.369793 0.858135 O\n0.640442 0.630223 0.358153 O\n0.369869 0.010219 0.358144 O\n0.989873 0.359667 0.358135 O\n0.359558 0.369777 0.641847 O\n0.630131 0.989781 0.641857 O\n0.010127 0.640333 0.641865 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sm",
"Cr",
"Te",
"O"
],
"chemical_system": "Cr-O-Sm-Te",
"density": 5.943166595744152,
"density_atomic": 0.07562234575654042,
"volume": 238.02488298828283,
"volume_molar": 7.9634408318776035,
"formula_full": "Sm2 Cr2 Te2 O12",
"formula_reduced": "SmCrTeO6",
"formula_anonymous": "ABCD6",
"energy": -139.85192937,
"energy_per_atom": -7.769551631666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.60992937,
"band_gap": 2.6949,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999905,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.713000Z",
"spacegroup": 163
},
{
"id": "mp-1077017",
"created_at": "2022-09-04T14:39:06.050518Z",
"structure_string": "Hf2 V4\n1.0\n-2.625408 2.625408 3.565635\n2.625408 -2.625408 3.565635\n2.625408 2.625408 -3.565635\nHf V\n2 4\ndirect\n0.500000 0.500000 0.000000 Hf\n0.250000 0.750000 0.500000 Hf\n0.875000 0.625000 0.750000 V\n0.375000 0.125000 0.250000 V\n0.875000 0.125000 0.750000 V\n0.875000 0.125000 0.250000 V\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Hf",
"V"
],
"chemical_system": "Hf-V",
"density": 9.47163160017764,
"density_atomic": 0.06103244471776393,
"volume": 98.30836742237948,
"volume_molar": 9.867113775056128,
"formula_full": "Hf2 V4",
"formula_reduced": "HfV2",
"formula_anonymous": "AB2",
"energy": -56.04737833,
"energy_per_atom": -9.341229721666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.04737833,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0691685,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.714000Z",
"spacegroup": 141
},
{
"id": "mp-23492",
"created_at": "2022-09-04T14:39:22.321966Z",
"structure_string": "Si1 Bi12 O20\n1.0\n-5.123002 5.123002 5.123002\n5.123002 -5.123002 5.123002\n5.123002 5.123002 -5.123002\nSi Bi O\n1 12 20\ndirect\n0.000000 0.000000 0.000000 Si\n0.161472 0.858935 0.667385 Bi\n0.808450 0.141065 0.302537 Bi\n0.838528 0.505913 0.697463 Bi\n0.494087 0.332615 0.191550 Bi\n0.332615 0.191550 0.494087 Bi\n0.667385 0.161472 0.858935 Bi\n0.141065 0.302537 0.808450 Bi\n0.697463 0.838528 0.505913 Bi\n0.858935 0.667385 0.161472 Bi\n0.302537 0.808450 0.141065 Bi\n0.505913 0.697463 0.838528 Bi\n0.191550 0.494087 0.332615 Bi\n0.000000 0.000000 0.188230 O\n0.000000 0.188230 0.000000 O\n0.188230 0.000000 0.000000 O\n0.811770 0.811770 0.811770 O\n0.000000 0.000000 0.605583 O\n0.000000 0.605583 0.000000 O\n0.605583 0.000000 0.000000 O\n0.394417 0.394417 0.394417 O\n0.643467 0.878740 0.259663 O\n0.380923 0.121260 0.764727 O\n0.356533 0.616196 0.235273 O\n0.383804 0.740337 0.619077 O\n0.740337 0.619077 0.383804 O\n0.619077 0.383804 0.740337 O\n0.616196 0.235273 0.356533 O\n0.764727 0.380923 0.121260 O\n0.878740 0.259663 0.643467 O\n0.235273 0.356533 0.616196 O\n0.121260 0.764727 0.380923 O\n0.259663 0.643467 0.878740 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-O-Si",
"density": 8.817574618142638,
"density_atomic": 0.06135929658587765,
"volume": 537.8158133513418,
"volume_molar": 9.814553124108086,
"formula_full": "Si1 Bi12 O20",
"formula_reduced": "Si(Bi3O5)4",
"formula_anonymous": "AB12C20",
"energy": -210.23376846,
"energy_per_atom": -6.3707202563636365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.49376846,
"band_gap": 2.3477999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.11e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.717000Z",
"spacegroup": 197
},
{
"id": "mp-1046138",
"created_at": "2022-09-04T14:39:39.238223Z",
"structure_string": "Ti10 Te6 O36\n1.0\n4.461794 7.390566 0.000000\n-4.461794 7.390566 0.000000\n0.000000 1.029842 10.470075\nTi Te O\n10 6 36\ndirect\n0.504876 0.809368 0.001319 Ti\n0.192303 0.114020 0.491934 Ti\n0.353691 0.344688 0.288288 Ti\n0.715229 0.971359 0.792434 Ti\n0.655312 0.646309 0.711712 Ti\n0.019618 0.980382 0.000000 Ti\n0.386206 0.613794 0.500000 Ti\n0.028641 0.284771 0.207566 Ti\n0.885980 0.807697 0.508066 Ti\n0.190632 0.495124 0.998681 Ti\n0.865923 0.454489 0.936203 Te\n0.191905 0.809079 0.252799 Te\n0.190921 0.808095 0.747201 Te\n0.864252 0.479217 0.454179 Te\n0.520783 0.135748 0.545821 Te\n0.545511 0.134077 0.063797 Te\n0.109587 0.440328 0.869938 O\n0.427824 0.750621 0.796235 O\n0.619505 0.566902 0.538043 O\n0.115525 0.743624 0.426486 O\n0.249379 0.572176 0.203765 O\n0.256376 0.884475 0.573514 O\n0.816114 0.392095 0.308976 O\n0.112838 0.020700 0.833058 O\n0.291180 0.590209 0.664546 O\n0.417393 0.100025 0.398830 O\n0.635308 0.574331 0.032809 O\n0.982210 0.490774 0.100951 O\n0.956262 0.861496 0.687976 O\n0.752135 0.713247 0.847749 O\n0.425669 0.364692 0.967191 O\n0.568333 0.254282 0.221428 O\n0.750100 0.040480 0.455166 O\n0.286753 0.247865 0.152251 O\n0.433098 0.380495 0.461957 O\n0.959520 0.249900 0.544834 O\n0.818170 0.707645 0.381693 O\n0.641247 0.890937 0.626300 O\n0.979300 0.887162 0.166942 O\n0.745718 0.431667 0.778572 O\n0.811159 0.025807 0.923927 O\n0.138618 0.727250 0.919646 O\n0.509226 0.017790 0.899049 O\n0.607905 0.183886 0.691024 O\n0.138504 0.043738 0.312024 O\n0.109063 0.358753 0.373700 O\n0.292355 0.181830 0.618307 O\n0.272750 0.861382 0.080354 O\n0.409791 0.708820 0.335454 O\n0.899975 0.582607 0.601170 O\n0.974193 0.188841 0.076073 O\n0.559672 0.890413 0.130062 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ti",
"Te",
"O"
],
"chemical_system": "O-Te-Ti",
"density": 4.377364910697859,
"density_atomic": 0.07530717226721875,
"volume": 690.505279038815,
"volume_molar": 7.996769203643887,
"formula_full": "Ti10 Te6 O36",
"formula_reduced": "Ti5(TeO6)3",
"formula_anonymous": "A3B5C18",
"energy": -405.62911095,
"energy_per_atom": -7.800559825961538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.89711095,
"band_gap": 1.0388999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.718000Z",
"spacegroup": 5
},
{
"id": "mp-1110829",
"created_at": "2022-09-04T14:39:37.159650Z",
"structure_string": "K2 Na1 Sb1 F6\n1.0\n0.000000 4.475435 4.475435\n4.475435 0.000000 4.475435\n4.475435 4.475435 0.000000\nK Na Sb 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 Na\n0.000000 0.000000 0.000000 Sb\n0.754522 0.245478 0.245478 F\n0.245478 0.245478 0.754522 F\n0.245478 0.754522 0.754522 F\n0.245478 0.754522 0.245478 F\n0.754522 0.245478 0.754522 F\n0.754522 0.754522 0.245478 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Sb",
"F"
],
"chemical_system": "F-K-Na-Sb",
"density": 3.120770069052881,
"density_atomic": 0.0557781675509786,
"volume": 179.2816157121059,
"volume_molar": 10.796591254985293,
"formula_full": "K2 Na1 Sb1 F6",
"formula_reduced": "K2NaSbF6",
"formula_anonymous": "ABC2D6",
"energy": -47.8458945,
"energy_per_atom": -4.78458945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.0738945,
"band_gap": 3.9986000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.718000Z",
"spacegroup": 225
},
{
"id": "mp-1185988",
"created_at": "2022-09-04T14:39:43.901980Z",
"structure_string": "Mn6 Te2\n1.0\n2.718556 -4.708677 0.000000\n2.718556 4.708677 0.000000\n0.000000 0.000000 4.365773\nMn Te\n6 2\ndirect\n0.152152 0.304305 0.250000 Mn\n0.695695 0.847848 0.250000 Mn\n0.152152 0.847848 0.250000 Mn\n0.847848 0.695695 0.750000 Mn\n0.304305 0.152152 0.750000 Mn\n0.847848 0.152152 0.750000 Mn\n0.333333 0.666667 0.750000 Te\n0.666667 0.333333 0.250000 Te\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mn",
"Te"
],
"chemical_system": "Mn-Te",
"density": 8.688586420287162,
"density_atomic": 0.07157504947081417,
"volume": 111.77079246395944,
"volume_molar": 8.413743063433888,
"formula_full": "Mn6 Te2",
"formula_reduced": "Mn3Te",
"formula_anonymous": "AB3",
"energy": -60.07970445,
"energy_per_atom": -7.50996305625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.23570445,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9210725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.719000Z",
"spacegroup": 194
},
{
"id": "mp-1208202",
"created_at": "2022-09-04T14:39:46.425278Z",
"structure_string": "Yb4 I12 O40\n1.0\n10.352803 0.000000 0.000000\n0.000000 6.849707 0.000000\n0.000000 3.096674 12.818732\nYb I O\n4 12 40\ndirect\n0.800350 0.830134 0.140936 Yb\n0.199650 0.169866 0.859064 Yb\n0.300350 0.169866 0.359064 Yb\n0.699650 0.830134 0.640936 Yb\n0.592608 0.641170 0.390392 I\n0.407392 0.358830 0.609608 I\n0.092608 0.358830 0.109608 I\n0.907392 0.641170 0.890392 I\n0.169968 0.813676 0.143599 I\n0.830032 0.186324 0.856401 I\n0.669968 0.186324 0.356401 I\n0.330032 0.813676 0.643599 I\n0.007536 0.829317 0.430492 I\n0.992464 0.170683 0.569508 I\n0.507536 0.170683 0.069508 I\n0.492464 0.829317 0.930492 I\n0.612615 0.604633 0.207312 O\n0.387385 0.395367 0.792688 O\n0.112615 0.395367 0.292688 O\n0.887385 0.604633 0.707312 O\n0.901412 0.469831 0.254308 O\n0.098588 0.530169 0.745692 O\n0.401412 0.530169 0.245692 O\n0.598588 0.469831 0.754308 O\n0.250119 0.858066 0.310630 O\n0.749881 0.141934 0.689370 O\n0.750119 0.141934 0.189370 O\n0.249881 0.858066 0.810630 O\n0.619588 0.973872 0.021699 O\n0.380412 0.026128 0.978301 O\n0.119588 0.026128 0.478301 O\n0.880412 0.973872 0.521699 O\n0.013243 0.859795 0.196528 O\n0.986757 0.140205 0.803472 O\n0.513243 0.140205 0.303472 O\n0.486757 0.859795 0.696528 O\n0.741762 0.792381 0.341001 O\n0.258238 0.207619 0.658999 O\n0.241762 0.207619 0.158999 O\n0.758238 0.792381 0.841001 O\n0.682441 0.277374 0.110933 O\n0.317559 0.722626 0.889067 O\n0.182441 0.722626 0.389067 O\n0.817559 0.277374 0.610933 O\n0.886428 0.628458 0.032915 O\n0.113572 0.371542 0.967085 O\n0.386428 0.371542 0.467085 O\n0.613572 0.628458 0.532915 O\n0.492782 0.549128 0.172428 O\n0.507218 0.450872 0.827572 O\n0.992782 0.450872 0.327572 O\n0.007218 0.549128 0.672428 O\n0.867931 0.075084 0.992371 O\n0.132069 0.924916 0.007629 O\n0.367931 0.924916 0.507629 O\n0.632069 0.075084 0.492371 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Yb",
"I",
"O"
],
"chemical_system": "I-O-Yb",
"density": 5.215291906811356,
"density_atomic": 0.06160458189182729,
"volume": 909.0232947012206,
"volume_molar": 9.775475419303058,
"formula_full": "Yb4 I12 O40",
"formula_reduced": "YbI3O10",
"formula_anonymous": "AB3C10",
"energy": -247.0489353,
"energy_per_atom": -4.411588130357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.0489353,
"band_gap": 0.3448000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0088089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.719000Z",
"spacegroup": 14
},
{
"id": "mp-27677",
"created_at": "2022-09-04T14:39:29.677049Z",
"structure_string": "K1 Cu4 S3\n1.0\n3.897430 0.000000 0.000000\n0.000000 3.897430 0.000000\n0.000000 0.000000 9.295117\nK Cu S\n1 4 3\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.841862 Cu\n0.500000 0.000000 0.841862 Cu\n0.000000 0.500000 0.158138 Cu\n0.500000 0.000000 0.158138 Cu\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.708456 S\n0.500000 0.500000 0.291544 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Cu",
"S"
],
"chemical_system": "Cu-K-S",
"density": 4.580572272795164,
"density_atomic": 0.056660249000716256,
"volume": 141.19246104793626,
"volume_molar": 10.628510933518616,
"formula_full": "K1 Cu4 S3",
"formula_reduced": "KCu4S3",
"formula_anonymous": "AB3C4",
"energy": -34.6629612,
"energy_per_atom": -4.33287015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.1539612,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.720000Z",
"spacegroup": 123
},
{
"id": "mp-1516690",
"created_at": "2022-09-04T14:39:38.623512Z",
"structure_string": "Ba1 Li1 Ce1 Sb1 O6\n1.0\n0.000000 -4.235196 -4.235196\n4.235196 0.000000 -4.235196\n4.235196 -4.235196 0.000000\nBa Li Ce Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Li\n-0.000000 -0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Sb\n0.737282 0.262718 0.262718 O\n0.262718 0.737282 0.737282 O\n0.737282 0.262718 0.737282 O\n0.262718 0.737282 0.262718 O\n0.737282 0.737282 0.262718 O\n0.262718 0.262718 0.737282 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Ce",
"Sb",
"O"
],
"chemical_system": "Ba-Ce-Li-O-Sb",
"density": 5.488121590033762,
"density_atomic": 0.06581872467262101,
"volume": 151.93244855076563,
"volume_molar": 9.149585911841685,
"formula_full": "Ba1 Li1 Ce1 Sb1 O6",
"formula_reduced": "BaLiCeSbO6",
"formula_anonymous": "ABCDE6",
"energy": -71.29726555,
"energy_per_atom": -7.129726555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.17526555,
"band_gap": 1.9094,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.722000Z",
"spacegroup": 216
},
{
"id": "mp-1037723",
"created_at": "2022-09-04T14:39:24.027071Z",
"structure_string": "Y1 Mg30 Sn1 O32\n1.0\n8.680852 0.000000 0.000000\n0.000000 8.680852 0.000000\n0.000000 0.000000 8.744091\nY Mg Sn O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.260881 0.252712 Mg\n0.000000 0.260881 0.747288 Mg\n0.000000 0.739119 0.252712 Mg\n0.000000 0.739119 0.747288 Mg\n0.500000 0.251483 0.250678 Mg\n0.500000 0.251483 0.749322 Mg\n0.500000 0.748517 0.250678 Mg\n0.500000 0.748517 0.749322 Mg\n0.260881 0.000000 0.252712 Mg\n0.260881 0.000000 0.747288 Mg\n0.251483 0.500000 0.250678 Mg\n0.251483 0.500000 0.749322 Mg\n0.739119 0.000000 0.252712 Mg\n0.739119 0.000000 0.747288 Mg\n0.748517 0.500000 0.250678 Mg\n0.748517 0.500000 0.749322 Mg\n0.256745 0.256745 0.000000 Mg\n0.255139 0.255139 0.500000 Mg\n0.256745 0.743255 0.000000 Mg\n0.255139 0.744861 0.500000 Mg\n0.743255 0.256745 0.000000 Mg\n0.744861 0.255139 0.500000 Mg\n0.743255 0.743255 0.000000 Mg\n0.744861 0.744861 0.500000 Mg\n0.000000 0.000000 0.500000 Sn\n0.259982 0.000000 0.000000 O\n0.272113 0.000000 0.500000 O\n0.251574 0.500000 0.000000 O\n0.253317 0.500000 0.500000 O\n0.740018 0.000000 0.000000 O\n0.727887 0.000000 0.500000 O\n0.748426 0.500000 0.000000 O\n0.746683 0.500000 0.500000 O\n0.248675 0.248675 0.250202 O\n0.248675 0.248675 0.749798 O\n0.248675 0.751325 0.250202 O\n0.248675 0.751325 0.749798 O\n0.751325 0.248675 0.250202 O\n0.751325 0.248675 0.749798 O\n0.751325 0.751325 0.250202 O\n0.751325 0.751325 0.749798 O\n0.000000 0.000000 0.242722 O\n0.000000 0.000000 0.757278 O\n0.000000 0.500000 0.247498 O\n0.000000 0.500000 0.752502 O\n0.500000 0.000000 0.247498 O\n0.500000 0.000000 0.752502 O\n0.500000 0.500000 0.249237 O\n0.500000 0.500000 0.750763 O\n0.000000 0.259982 0.000000 O\n0.000000 0.272113 0.500000 O\n0.000000 0.740018 0.000000 O\n0.000000 0.727887 0.500000 O\n0.500000 0.251574 0.000000 O\n0.500000 0.253317 0.500000 O\n0.500000 0.748426 0.000000 O\n0.500000 0.746683 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn-Y",
"density": 3.6509187631473305,
"density_atomic": 0.09712714013634927,
"volume": 658.930139507406,
"volume_molar": 6.200265704875057,
"formula_full": "Y1 Mg30 Sn1 O32",
"formula_reduced": "YMg30SnO32",
"formula_anonymous": "ABC30D32",
"energy": -403.78376624,
"energy_per_atom": -6.3091213475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.79976624,
"band_gap": 0.2057999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0169386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.723000Z",
"spacegroup": 123
},
{
"id": "mp-1098079",
"created_at": "2022-09-04T14:39:14.760330Z",
"structure_string": "Cs1 Mg6 V1\n1.0\n3.916275 -5.191910 0.000000\n3.916275 5.191910 0.000000\n0.000000 0.000000 5.302851\nCs Mg V\n1 6 1\ndirect\n0.356917 0.643083 0.500000 Cs\n0.358382 0.148764 0.500000 Mg\n0.851236 0.641618 0.500000 Mg\n0.099850 0.308973 0.000000 Mg\n0.691027 0.900150 0.000000 Mg\n0.648898 0.351102 0.000000 Mg\n0.135067 0.864933 0.000000 Mg\n0.858628 0.141372 0.500000 V\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Mg",
"V"
],
"chemical_system": "Cs-Mg-V",
"density": 2.5386213474871,
"density_atomic": 0.037097977297068964,
"volume": 215.6451802193556,
"volume_molar": 16.233070368706592,
"formula_full": "Cs1 Mg6 V1",
"formula_reduced": "CsMg6V",
"formula_anonymous": "ABC6",
"energy": -15.70718821,
"energy_per_atom": -1.96339852625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.70718821,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1102232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.725000Z",
"spacegroup": 38
}
]
}