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_stable&page=21",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=19",
"results": [
{
"id": "mp-849281",
"created_at": "2022-09-04T14:46:12.948343Z",
"structure_string": "Li2 Mn8 P6 O24\n1.0\n6.619484 6.103315 0.000000\n-6.619484 6.103315 0.000000\n0.000000 2.924271 6.063191\nLi Mn P O\n2 8 6 24\ndirect\n0.999145 0.000855 0.750000 Li\n0.000855 0.999145 0.250000 Li\n0.939243 0.631150 0.628360 Mn\n0.631150 0.939243 0.128360 Mn\n0.502514 0.497486 0.750000 Mn\n0.261252 0.738748 0.750000 Mn\n0.497486 0.502514 0.250000 Mn\n0.738748 0.261252 0.250000 Mn\n0.368850 0.060757 0.871640 Mn\n0.060757 0.368850 0.371640 Mn\n0.666097 0.885986 0.620625 P\n0.885986 0.666097 0.120625 P\n0.711522 0.288478 0.750000 P\n0.288478 0.711522 0.250000 P\n0.114014 0.333903 0.879375 P\n0.333903 0.114014 0.379375 P\n0.834216 0.846168 0.599672 O\n0.605102 0.954810 0.806951 O\n0.846168 0.834216 0.099672 O\n0.954810 0.605102 0.306951 O\n0.319328 0.993036 0.607830 O\n0.730618 0.462858 0.754158 O\n0.537864 0.736734 0.668397 O\n0.736928 0.183634 0.959693 O\n0.816366 0.263072 0.540307 O\n0.993036 0.319328 0.107830 O\n0.462858 0.730618 0.254158 O\n0.736734 0.537864 0.168397 O\n0.263266 0.462136 0.831603 O\n0.537142 0.269382 0.745842 O\n0.006963 0.680672 0.892170 O\n0.183634 0.736928 0.459693 O\n0.263072 0.816366 0.040307 O\n0.462136 0.263266 0.331603 O\n0.269382 0.537142 0.245842 O\n0.680672 0.006964 0.392170 O\n0.045190 0.394898 0.693049 O\n0.153832 0.165784 0.900328 O\n0.394898 0.045190 0.193049 O\n0.165784 0.153832 0.400328 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.468124105027226,
"density_atomic": 0.08164673541145749,
"volume": 489.9154852722599,
"volume_molar": 7.3758500320331395,
"formula_full": "Li2 Mn8 P6 O24",
"formula_reduced": "LiMn4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -328.8552307,
"energy_per_atom": -8.2213807675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.0232307,
"band_gap": 1.2188,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.240000Z",
"spacegroup": 15
},
{
"id": "mp-1112025",
"created_at": "2022-09-04T14:46:12.950820Z",
"structure_string": "K2 Y1 Hg1 Br6\n1.0\n0.000000 5.830419 5.830419\n5.830419 0.000000 5.830419\n5.830419 5.830419 0.000000\nK Y Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Hg\n0.760415 0.239585 0.239585 Br\n0.239585 0.239585 0.760415 Br\n0.239585 0.760415 0.760415 Br\n0.239585 0.760415 0.239585 Br\n0.760415 0.239585 0.760415 Br\n0.760415 0.760415 0.239585 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Y",
"Hg",
"Br"
],
"chemical_system": "Br-Hg-K-Y",
"density": 3.5486479656337084,
"density_atomic": 0.02522729615759322,
"volume": 396.3960282358709,
"volume_molar": 23.871526787413494,
"formula_full": "K2 Y1 Hg1 Br6",
"formula_reduced": "K2YHgBr6",
"formula_anonymous": "ABC2D6",
"energy": -36.19280866,
"energy_per_atom": -3.6192808659999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.98880866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8593846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.379000Z",
"spacegroup": 225
},
{
"id": "mp-780773",
"created_at": "2022-09-04T14:46:12.951755Z",
"structure_string": "Fe10 O9 F11\n1.0\n4.779724 0.000000 0.000000\n-0.276000 4.774506 0.000000\n-0.033442 -0.008954 15.448773\nFe O F\n10 9 11\ndirect\n0.012573 0.990993 0.994479 Fe\n0.045027 0.022075 0.803535 Fe\n0.001875 0.000824 0.600612 Fe\n0.983355 0.963264 0.396704 Fe\n0.983688 0.962452 0.203440 Fe\n0.462911 0.523336 0.904119 Fe\n0.512703 0.501816 0.508305 Fe\n0.502139 0.489668 0.695173 Fe\n0.480144 0.548995 0.300442 Fe\n0.522320 0.496976 0.092302 Fe\n0.195329 0.818926 0.899448 O\n0.178856 0.805971 0.299310 O\n0.699551 0.702470 0.999916 O\n0.700949 0.691787 0.601190 O\n0.681449 0.685052 0.400468 O\n0.680200 0.683647 0.197849 O\n0.298098 0.306388 0.004250 O\n0.322143 0.323486 0.800618 O\n0.310947 0.301316 0.598302 O\n0.212636 0.805984 0.707644 F\n0.199342 0.794778 0.491213 F\n0.190252 0.803786 0.102709 F\n0.711080 0.718176 0.800006 F\n0.289383 0.294859 0.397764 F\n0.288211 0.292773 0.200532 F\n0.813168 0.201926 0.899895 F\n0.802437 0.194218 0.488205 F\n0.813110 0.204219 0.709846 F\n0.809583 0.184836 0.103544 F\n0.796539 0.185003 0.298180 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.292850353101716,
"density_atomic": 0.08509342415299966,
"volume": 352.5536820102504,
"volume_molar": 7.07709299507336,
"formula_full": "Fe10 O9 F11",
"formula_reduced": "Fe10O9F11",
"formula_anonymous": "A9B10C11",
"energy": -212.58780058,
"energy_per_atom": -7.086260019333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.76280058,
"band_gap": 0.6011,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 49.0000532,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.438000Z",
"spacegroup": 1
},
{
"id": "mp-504650",
"created_at": "2022-09-04T14:46:12.955987Z",
"structure_string": "La6 Cu2 Si2 S14\n1.0\n5.180792 -8.973395 0.000000\n5.180792 8.973395 0.000000\n0.000000 0.000000 5.855492\nLa Cu Si S\n6 2 2 14\ndirect\n0.122763 0.356435 0.249351 La\n0.766329 0.122763 0.749351 La\n0.356435 0.233671 0.749351 La\n0.643565 0.766329 0.249351 La\n0.233671 0.877237 0.249351 La\n0.877237 0.643565 0.749351 La\n0.000000 0.000000 0.275438 Cu\n0.000000 0.000000 0.775438 Cu\n0.333333 0.666667 0.663731 Si\n0.666667 0.333333 0.163731 Si\n0.084544 0.248103 0.762220 S\n0.836441 0.084544 0.262220 S\n0.248103 0.163559 0.262220 S\n0.751897 0.836441 0.762220 S\n0.163559 0.915456 0.762220 S\n0.915456 0.751897 0.262220 S\n0.409970 0.525337 0.523027 S\n0.884633 0.409970 0.023027 S\n0.525337 0.115367 0.023027 S\n0.474663 0.884633 0.523027 S\n0.115367 0.590030 0.523027 S\n0.590030 0.474663 0.023027 S\n0.333333 0.666667 0.025037 S\n0.666667 0.333333 0.525037 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Cu",
"Si",
"S"
],
"chemical_system": "Cu-La-S-Si",
"density": 4.470127895084109,
"density_atomic": 0.04408236764567745,
"volume": 544.4353668320568,
"volume_molar": 13.661110057437007,
"formula_full": "La6 Cu2 Si2 S14",
"formula_reduced": "La3CuSiS7",
"formula_anonymous": "ABC3D7",
"energy": -153.16116897,
"energy_per_atom": -6.3817153737500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.11916897,
"band_gap": 1.7827000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005648,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.154000Z",
"spacegroup": 173
},
{
"id": "mp-585189",
"created_at": "2022-09-04T14:46:12.960392Z",
"structure_string": "Li2 Mn8 P6 O24\n1.0\n-3.414428 3.414428 9.795469\n3.414428 -3.414428 9.795469\n3.414428 3.414428 -9.795469\nLi Mn P O\n2 8 6 24\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.375000 0.889489 0.014489 Mn\n0.518439 0.018439 0.500000 Mn\n0.768439 0.768439 0.000000 Mn\n0.981561 0.481561 0.500000 Mn\n0.110511 0.125000 0.485511 Mn\n0.875000 0.360511 0.985511 Mn\n0.231561 0.231561 0.000000 Mn\n0.639489 0.625000 0.514489 Mn\n0.000000 0.000000 0.000000 P\n0.375000 0.472520 0.597520 P\n0.750000 0.250000 0.500000 P\n0.875000 0.777480 0.402480 P\n0.222520 0.625000 0.097520 P\n0.527480 0.125000 0.902480 P\n0.228934 0.987329 0.134290 O\n0.280456 0.551480 0.707867 O\n0.469544 0.677411 0.771024 O\n0.521066 0.155356 0.258394 O\n0.539653 0.333350 0.662190 O\n0.737329 0.478934 0.634290 O\n0.844644 0.103038 0.365710 O\n0.012671 0.146962 0.241606 O\n0.671160 0.877463 0.337810 O\n0.896962 0.262671 0.741606 O\n0.906387 0.698520 0.228976 O\n0.083350 0.789653 0.162190 O\n0.122537 0.460347 0.793697 O\n0.843613 0.572589 0.292133 O\n0.853038 0.094644 0.865710 O\n0.078840 0.916650 0.706303 O\n0.301480 0.530456 0.207867 O\n0.427411 0.719544 0.271024 O\n0.322589 0.093613 0.792133 O\n0.448520 0.156387 0.728976 O\n0.210347 0.372537 0.293697 O\n0.627463 0.921160 0.837810 O\n0.666650 0.328840 0.206303 O\n0.905356 0.771066 0.758394 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.7195864136700503,
"density_atomic": 0.08756667251807776,
"volume": 456.79479246790123,
"volume_molar": 6.877206346691723,
"formula_full": "Li2 Mn8 P6 O24",
"formula_reduced": "LiMn4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -329.55056416,
"energy_per_atom": -8.238764104000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.71856416,
"band_gap": 3.0534000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.897000Z",
"spacegroup": 122
},
{
"id": "mp-1028199",
"created_at": "2022-09-04T14:46:12.977607Z",
"structure_string": "Mg14 Al1 Zn1\n1.0\n6.279045 -0.000000 -0.000000\n-3.139523 5.437812 0.000000\n0.000000 0.000000 10.299474\nMg Al Zn\n14 1 1\ndirect\n0.166698 0.833348 0.125000 Mg\n0.166168 0.833083 0.625000 Mg\n0.666652 0.333302 0.125000 Mg\n0.666917 0.333832 0.625000 Mg\n0.666652 0.833348 0.125000 Mg\n0.666917 0.833083 0.625000 Mg\n0.331226 0.168774 0.375458 Mg\n0.331226 0.168774 0.874542 Mg\n0.331226 0.662452 0.375458 Mg\n0.331226 0.662452 0.874542 Mg\n0.837548 0.168774 0.375458 Mg\n0.837548 0.168774 0.874542 Mg\n0.833333 0.666667 0.375914 Mg\n0.833333 0.666667 0.874086 Mg\n0.166667 0.333333 0.125000 Al\n0.166667 0.333333 0.625000 Zn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Zn"
],
"chemical_system": "Al-Mg-Zn",
"density": 2.042977361323077,
"density_atomic": 0.04549746009541029,
"volume": 351.6679824862148,
"volume_molar": 13.236213070732502,
"formula_full": "Mg14 Al1 Zn1",
"formula_reduced": "Mg14AlZn",
"formula_anonymous": "ABC14",
"energy": -27.4531586,
"energy_per_atom": -1.7158224125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.4531586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.889000Z",
"spacegroup": 187
},
{
"id": "mp-1097025",
"created_at": "2022-09-04T14:46:12.962496Z",
"structure_string": "Ga4 Fe8 B4 O20\n1.0\n3.059012 0.000000 0.000000\n0.000000 9.672849 0.000000\n0.000000 0.000000 12.411778\nGa Fe B O\n4 8 4 20\ndirect\n0.000000 0.742293 0.382675 Ga\n0.000000 0.257707 0.617325 Ga\n0.000000 0.242293 0.117325 Ga\n0.000000 0.757707 0.882675 Ga\n0.500000 0.500866 0.222017 Fe\n0.500000 0.499134 0.777983 Fe\n0.500000 0.000866 0.277983 Fe\n0.500000 0.999134 0.722017 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.769435 0.137042 B\n0.000000 0.230565 0.862958 B\n0.000000 0.269435 0.362958 B\n0.000000 0.730565 0.637042 B\n0.000000 0.843871 0.040651 O\n0.000000 0.156129 0.959349 O\n0.000000 0.343871 0.459349 O\n0.000000 0.656129 0.540651 O\n0.500000 0.615695 0.357669 O\n0.500000 0.384305 0.642331 O\n0.500000 0.115695 0.142331 O\n0.500000 0.884305 0.857669 O\n0.000000 0.626149 0.137456 O\n0.000000 0.373851 0.862544 O\n0.000000 0.126149 0.362544 O\n0.000000 0.873851 0.637456 O\n0.500000 0.877352 0.417380 O\n0.500000 0.122648 0.582620 O\n0.500000 0.377352 0.082620 O\n0.500000 0.622648 0.917380 O\n0.000000 0.841027 0.234574 O\n0.000000 0.158973 0.765426 O\n0.000000 0.341027 0.265426 O\n0.000000 0.658973 0.734574 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ga",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Ga-O",
"density": 4.923354705922516,
"density_atomic": 0.09802411112532801,
"volume": 367.2565819441348,
"volume_molar": 6.1435300875112615,
"formula_full": "Ga4 Fe8 B4 O20",
"formula_reduced": "GaFe2BO5",
"formula_anonymous": "ABC2D5",
"energy": -282.0700222,
"energy_per_atom": -7.835278394444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.28202220000003,
"band_gap": 2.1137999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9996768,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.986000Z",
"spacegroup": 55
},
{
"id": "mp-16818",
"created_at": "2022-09-04T14:46:12.989416Z",
"structure_string": "Rb8 Cd12 Se16\n1.0\n6.960741 0.000000 0.000000\n0.000000 11.243342 0.000000\n0.000000 0.000000 14.957150\nRb Cd Se\n8 12 16\ndirect\n0.019944 0.250000 0.537768 Rb\n0.519944 0.750000 0.962232 Rb\n0.980056 0.750000 0.462232 Rb\n0.480056 0.250000 0.037768 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.814841 0.595368 0.754998 Cd\n0.314841 0.404632 0.745002 Cd\n0.185159 0.095368 0.245002 Cd\n0.685159 0.904632 0.254998 Cd\n0.185159 0.404632 0.245002 Cd\n0.685159 0.595368 0.254998 Cd\n0.814841 0.904632 0.754998 Cd\n0.314841 0.095368 0.745002 Cd\n0.753276 0.250000 0.293156 Cd\n0.253276 0.750000 0.206844 Cd\n0.246724 0.750000 0.706844 Cd\n0.746724 0.250000 0.793156 Cd\n0.097389 0.538420 0.639103 Se\n0.597389 0.461580 0.860897 Se\n0.902611 0.038420 0.360897 Se\n0.402611 0.961580 0.139103 Se\n0.902611 0.461580 0.360897 Se\n0.402611 0.538420 0.139103 Se\n0.097389 0.961580 0.639103 Se\n0.597389 0.038420 0.860897 Se\n0.962108 0.250000 0.139925 Se\n0.462108 0.750000 0.360075 Se\n0.037892 0.750000 0.860075 Se\n0.537892 0.250000 0.639925 Se\n0.891350 0.750000 0.153286 Se\n0.608650 0.750000 0.653286 Se\n0.108650 0.250000 0.846714 Se\n0.391350 0.250000 0.346714 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Cd",
"Se"
],
"chemical_system": "Cd-Rb-Se",
"density": 4.6756402471753535,
"density_atomic": 0.030754081145764233,
"volume": 1170.5763482047093,
"volume_molar": 19.581598720043146,
"formula_full": "Rb8 Cd12 Se16",
"formula_reduced": "Rb2Cd3Se4",
"formula_anonymous": "A2B3C4",
"energy": -112.82354141,
"energy_per_atom": -3.133987261388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.27154141,
"band_gap": 1.4123,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.015388,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.743000Z",
"spacegroup": 62
},
{
"id": "mp-753848",
"created_at": "2022-09-04T14:46:12.989658Z",
"structure_string": "Li2 Cu6 O6\n1.0\n3.964869 0.000000 0.000000\n0.000000 3.964869 0.000000\n0.000000 0.000000 9.155898\nLi Cu O\n2 6 6\ndirect\n0.000000 0.500000 0.745135 Li\n0.500000 0.000000 0.254865 Li\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.789489 Cu\n0.000000 0.500000 0.210511 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.203162 O\n0.000000 0.000000 0.796838 O\n0.000000 0.500000 0.512293 O\n0.500000 0.000000 0.487707 O\n0.500000 0.500000 0.203162 O\n0.500000 0.500000 0.796838 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O",
"density": 5.666416653957614,
"density_atomic": 0.09726786971556575,
"volume": 143.93242127065506,
"volume_molar": 6.191295005853592,
"formula_full": "Li2 Cu6 O6",
"formula_reduced": "Li(CuO)3",
"formula_anonymous": "AB3C3",
"energy": -73.67538329,
"energy_per_atom": -5.262527377857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.55338329,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3346975,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.949000Z",
"spacegroup": 129
},
{
"id": "mp-1189619",
"created_at": "2022-09-04T14:46:12.991728Z",
"structure_string": "Eu10 Al10\n1.0\n5.754543 0.000000 0.000000\n0.000000 9.397358 0.000000\n0.000000 0.000000 9.980659\nEu Al\n10 10\ndirect\n0.500000 0.817646 0.914929 Eu\n0.500000 0.182354 0.914929 Eu\n0.000000 0.682354 0.085071 Eu\n0.000000 0.317646 0.085071 Eu\n0.500000 0.698632 0.310612 Eu\n0.500000 0.301368 0.310612 Eu\n0.000000 0.801368 0.689388 Eu\n0.000000 0.198632 0.689388 Eu\n0.500000 0.000000 0.506329 Eu\n0.000000 0.500000 0.493671 Eu\n0.740531 0.000000 0.183243 Al\n0.259469 0.000000 0.183243 Al\n0.759469 0.500000 0.816757 Al\n0.240531 0.500000 0.816757 Al\n0.500000 0.644402 0.627659 Al\n0.500000 0.355598 0.627659 Al\n0.000000 0.855598 0.372341 Al\n0.000000 0.144402 0.372341 Al\n0.500000 0.500000 0.045684 Al\n0.000000 0.000000 0.954316 Al\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Eu",
"Al"
],
"chemical_system": "Al-Eu",
"density": 5.505466741078382,
"density_atomic": 0.03705562701939309,
"volume": 539.7290940329517,
"volume_molar": 16.251622882668556,
"formula_full": "Eu10 Al10",
"formula_reduced": "EuAl",
"formula_anonymous": "AB",
"energy": -146.0132929,
"energy_per_atom": -7.300664645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.0132929,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.2770215,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.510000Z",
"spacegroup": 59
},
{
"id": "mp-570285",
"created_at": "2022-09-04T14:46:12.993486Z",
"structure_string": "Si8 Br32\n1.0\n12.196172 0.000000 0.000000\n0.000000 12.196172 0.000000\n0.000000 0.000000 12.196172\nSi Br\n8 32\ndirect\n0.368132 0.631868 0.131868 Si\n0.131868 0.131868 0.131868 Si\n0.868132 0.868132 0.868132 Si\n0.131868 0.368132 0.631868 Si\n0.631868 0.131868 0.368132 Si\n0.868132 0.631868 0.368132 Si\n0.368132 0.868132 0.631868 Si\n0.631868 0.368132 0.868132 Si\n0.263363 0.763363 0.736637 Br\n0.736906 0.466239 0.979335 Br\n0.520665 0.236906 0.466239 Br\n0.763094 0.966239 0.979335 Br\n0.033761 0.020665 0.236906 Br\n0.736637 0.236637 0.263363 Br\n0.736637 0.263363 0.763363 Br\n0.520665 0.263094 0.966239 Br\n0.033761 0.479335 0.736906 Br\n0.466239 0.520665 0.236906 Br\n0.533761 0.479335 0.763094 Br\n0.966239 0.520665 0.263094 Br\n0.979335 0.736906 0.466239 Br\n0.263094 0.966239 0.520665 Br\n0.533761 0.020665 0.263094 Br\n0.236906 0.466239 0.520665 Br\n0.236637 0.236637 0.236637 Br\n0.236637 0.263363 0.736637 Br\n0.020665 0.263094 0.533761 Br\n0.763094 0.533761 0.479335 Br\n0.966239 0.979335 0.763094 Br\n0.020665 0.236906 0.033761 Br\n0.736906 0.033761 0.479335 Br\n0.236906 0.033761 0.020665 Br\n0.466239 0.979335 0.736906 Br\n0.763363 0.736637 0.263363 Br\n0.479335 0.763094 0.533761 Br\n0.263363 0.736637 0.236637 Br\n0.763363 0.763363 0.763363 Br\n0.979335 0.763094 0.966239 Br\n0.263094 0.533761 0.020665 Br\n0.479335 0.736906 0.033761 Br\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Si",
"Br"
],
"chemical_system": "Br-Si",
"density": 2.5460974809433576,
"density_atomic": 0.02204902398209536,
"volume": 1814.1392577050808,
"volume_molar": 27.31250492035478,
"formula_full": "Si8 Br32",
"formula_reduced": "SiBr4",
"formula_anonymous": "AB4",
"energy": -146.22300081,
"energy_per_atom": -3.65557502025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.13500081,
"band_gap": 4.2095,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.481000Z",
"spacegroup": 205
},
{
"id": "mp-1209723",
"created_at": "2022-09-04T14:46:12.268827Z",
"structure_string": "Np2 Tl4 F12\n1.0\n3.536971 -6.180322 0.000000\n3.536971 6.180322 0.000000\n0.000000 0.000000 7.528135\nNp Tl F\n2 4 12\ndirect\n0.445363 0.554637 0.250000 Np\n0.554637 0.445363 0.750000 Np\n0.844904 0.155096 0.997876 Tl\n0.155096 0.844904 0.002124 Tl\n0.155096 0.844904 0.497876 Tl\n0.844904 0.155096 0.502124 Tl\n0.106785 0.510199 0.250000 F\n0.893215 0.489801 0.750000 F\n0.489801 0.893215 0.250000 F\n0.510199 0.106785 0.750000 F\n0.600474 0.399526 0.042475 F\n0.399526 0.600474 0.957525 F\n0.399526 0.600474 0.542475 F\n0.600474 0.399526 0.457525 F\n0.218137 0.201019 0.250000 F\n0.781863 0.798981 0.750000 F\n0.798981 0.781863 0.250000 F\n0.201019 0.218137 0.750000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Np",
"Tl",
"F"
],
"chemical_system": "F-Np-Tl",
"density": 7.666441361166486,
"density_atomic": 0.054690577472807436,
"volume": 329.1243360695859,
"volume_molar": 11.011294885292175,
"formula_full": "Np2 Tl4 F12",
"formula_reduced": "NpTl2F6",
"formula_anonymous": "AB2C6",
"energy": -113.35390724,
"energy_per_atom": -6.297439291111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.80990724,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0002817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.131000Z",
"spacegroup": 63
}
]
}