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=37",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=35",
"results": [
{
"id": "mp-19384",
"created_at": "2022-09-04T14:39:17.190538Z",
"structure_string": "Ni2 As4 O12\n1.0\n-2.422768 4.196358 0.000000\n0.000000 0.000000 9.041080\n4.845536 0.000000 0.000000\nNi As O\n2 4 12\ndirect\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.666667 0.250000 0.333333 As\n0.666667 0.750000 0.333333 As\n0.333333 0.250000 0.666667 As\n0.333333 0.750000 0.666667 As\n0.362097 0.363660 0.362097 O\n0.362097 0.863660 0.362097 O\n0.000000 0.363660 0.637903 O\n0.000000 0.863660 0.637903 O\n0.637903 0.363660 0.000000 O\n0.637903 0.863660 0.000000 O\n0.000000 0.136340 0.362097 O\n0.000000 0.636340 0.362097 O\n0.362097 0.136340 0.000000 O\n0.362097 0.636340 0.000000 O\n0.637903 0.136340 0.637903 O\n0.637903 0.636340 0.637903 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ni",
"As",
"O"
],
"chemical_system": "As-Ni-O",
"density": 5.501470463528523,
"density_atomic": 0.09791243174572346,
"volume": 183.83773826336602,
"volume_molar": 6.150537426789044,
"formula_full": "Ni2 As4 O12",
"formula_reduced": "Ni(AsO3)2",
"formula_anonymous": "AB2C6",
"energy": -118.42771276,
"energy_per_atom": -6.579317375555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.10171276,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.376000Z",
"spacegroup": 162
},
{
"id": "mp-632815",
"created_at": "2022-09-04T14:39:43.300127Z",
"structure_string": "Li20 Ge2 P4 O24\n1.0\n6.836824 0.000000 0.000000\n0.030666 7.145952 0.000000\n0.027578 0.019524 10.526936\nLi Ge P O\n20 2 4 24\ndirect\n0.016129 0.454362 0.936237 Li\n0.210132 0.357461 0.430173 Li\n0.508943 0.075382 0.561422 Li\n0.521732 0.966532 0.063634 Li\n0.721979 0.741132 0.178917 Li\n0.482673 0.437104 0.247638 Li\n0.862147 0.107747 0.763727 Li\n0.952670 0.080707 0.242008 Li\n0.221682 0.764039 0.332320 Li\n0.553530 0.478846 0.740222 Li\n0.749993 0.708675 0.426117 Li\n0.230107 0.749497 0.826466 Li\n0.743755 0.234868 0.013130 Li\n0.220479 0.802096 0.074761 Li\n0.224129 0.263244 0.686726 Li\n0.819950 0.753159 0.928634 Li\n0.236939 0.183416 0.064701 Li\n0.743165 0.350380 0.435178 Li\n0.296244 0.777880 0.575180 Li\n0.730261 0.788424 0.667884 Li\n0.984280 0.493791 0.197546 Ge\n0.479360 0.014535 0.820897 Ge\n0.986144 0.027211 0.501522 P\n0.483602 0.507628 0.994473 P\n0.974483 0.523520 0.672165 P\n0.481818 0.020371 0.313025 P\n0.991735 0.850569 0.416907 O\n0.975437 0.202291 0.413439 O\n0.673836 0.503690 0.912776 O\n0.298978 0.516153 0.911158 O\n0.483678 0.323942 0.076027 O\n0.488240 0.682372 0.083708 O\n0.800088 0.020559 0.588079 O\n0.171874 0.037817 0.585438 O\n0.968151 0.688522 0.086916 O\n0.982373 0.285669 0.102426 O\n0.781909 0.535012 0.590528 O\n0.165643 0.517394 0.591146 O\n0.482247 0.210435 0.386861 O\n0.476243 0.856066 0.413221 O\n0.704131 0.007074 0.910077 O\n0.284539 0.986369 0.932844 O\n0.977291 0.346471 0.758325 O\n0.971090 0.701224 0.758954 O\n0.204898 0.513266 0.282321 O\n0.763390 0.523927 0.289748 O\n0.468345 0.808164 0.722685 O\n0.485665 0.214288 0.722913 O\n0.299185 0.999448 0.224075 O\n0.667310 0.000173 0.227930 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Li",
"Ge",
"P",
"O"
],
"chemical_system": "Ge-Li-O-P",
"density": 2.557096924757111,
"density_atomic": 0.09721953220738346,
"volume": 514.2999443089553,
"volume_molar": 6.194373314977381,
"formula_full": "Li20 Ge2 P4 O24",
"formula_reduced": "Li10Ge(PO6)2",
"formula_anonymous": "AB2C10D12",
"energy": -314.38630054,
"energy_per_atom": -6.287726010799999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.89830054,
"band_gap": 4.4932,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.402000Z",
"spacegroup": 1
},
{
"id": "mp-1518634",
"created_at": "2022-09-04T14:39:41.100112Z",
"structure_string": "K4 Sr4 Zr4 Bi4 O24\n1.0\n8.428667 0.000000 0.000000\n0.000000 8.392959 0.000000\n0.000000 0.000000 8.404774\nK Sr Zr Bi O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 -0.000000 -0.000000 K\n-0.000000 -0.000000 0.500000 K\n0.500000 -0.000000 0.500000 Sr\n-0.000000 0.500000 0.000000 Sr\n-0.000000 -0.000000 -0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.250000 Zr\n0.750000 0.250000 0.750000 Zr\n0.250000 0.750000 0.750000 Zr\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.001601 0.229193 0.258101 O\n0.998399 0.770807 0.258101 O\n0.998399 0.229193 0.741899 O\n0.001601 0.770807 0.741899 O\n0.266966 0.001488 0.231119 O\n0.266966 0.998512 0.768881 O\n0.733034 0.998512 0.231119 O\n0.733034 0.001488 0.768881 O\n0.217131 0.267932 0.000260 O\n0.782869 0.267932 0.999740 O\n0.217131 0.732068 0.999740 O\n0.782869 0.732068 0.000260 O\n0.498399 0.270807 0.241899 O\n0.501601 0.729193 0.241899 O\n0.501601 0.270807 0.758101 O\n0.498399 0.729193 0.758101 O\n0.233034 0.498512 0.268881 O\n0.233034 0.501488 0.731119 O\n0.766966 0.501488 0.268881 O\n0.766966 0.498512 0.731119 O\n0.282869 0.232068 0.499740 O\n0.717131 0.232068 0.500260 O\n0.282869 0.767932 0.500260 O\n0.717131 0.767932 0.499740 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Sr",
"Zr",
"Bi",
"O"
],
"chemical_system": "Bi-K-O-Sr-Zr",
"density": 5.841757922658243,
"density_atomic": 0.06727596775151366,
"volume": 594.5659547810819,
"volume_molar": 8.951399676988675,
"formula_full": "K4 Sr4 Zr4 Bi4 O24",
"formula_reduced": "KSrZrBiO6",
"formula_anonymous": "ABCDE6",
"energy": -283.64853178,
"energy_per_atom": -7.091213294499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.16053178,
"band_gap": 1.0927000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.010000Z",
"spacegroup": 48
},
{
"id": "mp-1031286",
"created_at": "2022-09-04T14:39:08.761044Z",
"structure_string": "K1 Rb1 Mg6 O7\n1.0\n8.022175 0.000000 0.000000\n0.000000 4.929044 0.000000\n0.000000 0.000000 4.929044\nK Rb Mg O\n1 1 6 7\ndirect\n0.021504 -0.000000 0.000000 K\n0.442246 -0.000000 0.000000 Rb\n0.001913 0.500000 0.500000 Mg\n0.508331 0.500000 0.500000 Mg\n0.253551 0.000000 0.500000 Mg\n0.750218 -0.000000 0.500000 Mg\n0.253551 0.500000 -0.000000 Mg\n0.750218 0.500000 0.000000 Mg\n0.738231 -0.000000 0.000000 O\n0.255349 0.500000 0.500000 O\n0.755118 0.500000 0.500000 O\n0.014696 0.000000 0.500000 O\n0.495189 0.000000 0.500000 O\n0.014696 0.500000 0.000000 O\n0.495189 0.500000 0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"K",
"Rb",
"Mg",
"O"
],
"chemical_system": "K-Mg-O-Rb",
"density": 3.257918832264808,
"density_atomic": 0.07696153788561017,
"volume": 194.90255018415655,
"volume_molar": 7.824870611279698,
"formula_full": "K1 Rb1 Mg6 O7",
"formula_reduced": "KRbMg6O7",
"formula_anonymous": "ABC6D7",
"energy": -78.14436125,
"energy_per_atom": -5.209624083333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.33536125,
"band_gap": 3.0730000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.424000Z",
"spacegroup": 99
},
{
"id": "mp-686311",
"created_at": "2022-09-04T14:39:43.199146Z",
"structure_string": "Na7 Bi3 P12 Pb10 O48\n1.0\n9.744873 0.000000 0.000000\n-4.871087 -8.511042 0.000000\n-0.014180 0.005170 -14.333434\nNa Bi P Pb O\n7 3 12 10 48\ndirect\n0.998603 0.720094 0.124948 Na\n0.331473 0.664281 0.508544 Na\n0.332168 0.668396 0.996571 Na\n0.334450 0.667302 0.741540 Na\n0.663421 0.331507 0.751717 Na\n0.671549 0.335930 0.251231 Na\n0.000410 0.276975 0.375927 Na\n0.317604 0.652313 0.246042 Bi\n0.674061 0.347459 0.998914 Bi\n0.678419 0.334745 0.493531 Bi\n0.599811 0.981184 0.878954 P\n0.596064 0.976576 0.375707 P\n0.025075 0.623823 0.881065 P\n0.031824 0.626836 0.372658 P\n0.625066 0.597854 0.622826 P\n0.620479 0.593635 0.126926 P\n0.381066 0.404976 0.878542 P\n0.378803 0.405319 0.375117 P\n0.967294 0.369332 0.129579 P\n0.972021 0.374267 0.620567 P\n0.400801 0.025781 0.622734 P\n0.401614 0.020718 0.127673 P\n0.006143 0.744728 0.628143 Pb\n0.738621 0.994395 0.627064 Pb\n0.751239 0.003377 0.127732 Pb\n0.739758 0.748511 0.874300 Pb\n0.742034 0.744280 0.373018 Pb\n0.255620 0.250391 0.127716 Pb\n0.256235 0.263511 0.623058 Pb\n0.249034 0.996671 0.375809 Pb\n0.249616 0.990455 0.874914 Pb\n0.009028 0.262858 0.871490 Pb\n0.079294 0.730291 0.283061 O\n0.079802 0.736324 0.965555 O\n0.068164 0.729629 0.792175 O\n0.078404 0.740393 0.457833 O\n0.415624 0.890133 0.874312 O\n0.410088 0.884730 0.372833 O\n0.331982 0.847801 0.621084 O\n0.336310 0.841318 0.130009 O\n0.664814 0.935533 0.791833 O\n0.653864 0.920573 0.963977 O\n0.650542 0.922892 0.287563 O\n0.655814 0.922457 0.460245 O\n0.115032 0.529504 0.877077 O\n0.130457 0.541393 0.371666 O\n0.517383 0.669545 0.620833 O\n0.499581 0.653297 0.126635 O\n0.151254 0.480224 0.619324 O\n0.148577 0.493421 0.131189 O\n0.472180 0.588001 0.872684 O\n0.469897 0.591589 0.379516 O\n0.736413 0.661881 0.209275 O\n0.741702 0.659847 0.707265 O\n0.731675 0.633709 0.533310 O\n0.717953 0.631082 0.034397 O\n0.269917 0.350983 0.964875 O\n0.259796 0.333531 0.455776 O\n0.269815 0.338002 0.792027 O\n0.282720 0.368631 0.281992 O\n0.528450 0.412172 0.626856 O\n0.528991 0.406717 0.129952 O\n0.842178 0.505935 0.882765 O\n0.850775 0.504471 0.377021 O\n0.498837 0.340910 0.882126 O\n0.500613 0.346399 0.375081 O\n0.868264 0.454126 0.126637 O\n0.883774 0.473564 0.625910 O\n0.362952 0.093920 0.532898 O\n0.339455 0.080183 0.707042 O\n0.348875 0.076339 0.039245 O\n0.343931 0.078445 0.212281 O\n0.666236 0.161855 0.882969 O\n0.658723 0.156399 0.377042 O\n0.588383 0.116695 0.625451 O\n0.587821 0.112614 0.126063 O\n0.918012 0.258922 0.705195 O\n0.898805 0.271797 0.530354 O\n0.922607 0.256322 0.213548 O\n0.923863 0.267022 0.038689 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Na",
"Bi",
"P",
"Pb",
"O"
],
"chemical_system": "Bi-Na-O-P-Pb",
"density": 5.586611176930901,
"density_atomic": 0.0672946933973085,
"volume": 1188.801017751567,
"volume_molar": 8.948908830663994,
"formula_full": "Na7 Bi3 P12 Pb10 O48",
"formula_reduced": "Na7Bi3P12(Pb5O24)2",
"formula_anonymous": "A3B7C10D12E48",
"energy": -552.98466121,
"energy_per_atom": -6.9123082651250005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.00866121,
"band_gap": 3.4189000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.538000Z",
"spacegroup": 1
},
{
"id": "mp-761759",
"created_at": "2022-09-04T14:39:24.160218Z",
"structure_string": "Sb4 O4 F12\n1.0\n5.588086 0.000000 0.000000\n0.000000 7.501812 0.000000\n0.000000 3.662738 8.748604\nSb O F\n4 4 12\ndirect\n0.074799 0.689751 0.506147 Sb\n0.574799 0.310249 0.993853 Sb\n0.425201 0.689751 0.006147 Sb\n0.925201 0.310249 0.493853 Sb\n0.274357 0.462653 0.990366 O\n0.774357 0.537347 0.509634 O\n0.225643 0.462653 0.490366 O\n0.725643 0.537347 0.009634 O\n0.533425 0.905191 0.837098 F\n0.966575 0.905191 0.337098 F\n0.363483 0.820834 0.509610 F\n0.990747 0.697861 0.696702 F\n0.136517 0.820834 0.009610 F\n0.509253 0.697861 0.196702 F\n0.490747 0.302139 0.803298 F\n0.863483 0.179166 0.990390 F\n0.009253 0.302139 0.303298 F\n0.636517 0.179166 0.490390 F\n0.033425 0.094809 0.662902 F\n0.466575 0.094809 0.162902 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sb",
"O",
"F"
],
"chemical_system": "F-O-Sb",
"density": 3.5271897036695745,
"density_atomic": 0.05453332512562359,
"volume": 366.74822145775585,
"volume_molar": 11.043047065491292,
"formula_full": "Sb4 O4 F12",
"formula_reduced": "SbOF3",
"formula_anonymous": "ABC3",
"energy": -104.44812785,
"energy_per_atom": -5.2224063925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.15612785,
"band_gap": 2.8826,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.326000Z",
"spacegroup": 14
},
{
"id": "mp-626093",
"created_at": "2022-09-04T14:40:05.136266Z",
"structure_string": "H28 N4 O24\n1.0\n3.591300 0.000000 0.000000\n0.000000 9.877720 0.000000\n0.000000 0.000000 14.220427\nH N O\n28 4 24\ndirect\n0.772024 0.564608 0.194347 H\n0.460782 0.635737 0.128275 H\n0.272024 0.935392 0.805653 H\n0.960782 0.864263 0.871725 H\n0.227976 0.064608 0.305653 H\n0.539218 0.135737 0.371725 H\n0.727976 0.435392 0.694347 H\n0.039218 0.364263 0.628275 H\n0.587297 0.594457 0.463253 H\n0.633904 0.433306 0.440572 H\n0.688826 0.478070 0.557277 H\n0.087297 0.905543 0.536747 H\n0.133904 0.066694 0.559428 H\n0.188826 0.021930 0.442723 H\n0.412703 0.094457 0.036747 H\n0.311174 0.978070 0.942723 H\n0.366096 0.933306 0.059428 H\n0.912703 0.405543 0.963253 H\n0.811174 0.521930 0.057277 H\n0.866096 0.566694 0.940572 H\n0.019816 0.268891 0.415777 H\n0.880989 0.306366 0.316173 H\n0.519816 0.231109 0.584223 H\n0.380989 0.193634 0.683827 H\n0.119011 0.806366 0.183827 H\n0.980184 0.768891 0.084223 H\n0.480184 0.731109 0.915777 H\n0.619011 0.693634 0.816173 H\n0.836487 0.721552 0.332992 N\n0.336487 0.778448 0.667008 N\n0.163513 0.221552 0.167008 N\n0.663513 0.278448 0.832992 N\n0.921951 0.603374 0.304441 O\n0.421951 0.896626 0.695559 O\n0.078049 0.103374 0.195559 O\n0.578049 0.396626 0.804441 O\n0.903282 0.824934 0.282631 O\n0.403282 0.675066 0.717369 O\n0.096718 0.324934 0.217369 O\n0.596718 0.175066 0.782631 O\n0.683452 0.737133 0.412422 O\n0.183452 0.762867 0.587578 O\n0.316548 0.237133 0.087578 O\n0.816548 0.262867 0.912422 O\n0.637053 0.558584 0.133005 O\n0.137053 0.941416 0.866995 O\n0.362947 0.058584 0.366995 O\n0.862947 0.441416 0.633005 O\n0.536501 0.499040 0.488625 O\n0.036501 0.000960 0.511375 O\n0.463499 0.999040 0.011375 O\n0.963499 0.500960 0.988625 O\n0.789028 0.291286 0.383486 O\n0.289028 0.208714 0.616514 O\n0.210972 0.791286 0.116514 O\n0.710972 0.708714 0.883486 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.5413159666459484,
"density_atomic": 0.1110112500327105,
"volume": 504.45337732436195,
"volume_molar": 5.42480222340125,
"formula_full": "H28 N4 O24",
"formula_reduced": "H7NO6",
"formula_anonymous": "AB6C7",
"energy": -309.26794804,
"energy_per_atom": -5.522641929285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.77994804,
"band_gap": 3.3826,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.625000Z",
"spacegroup": 19
},
{
"id": "mp-1520168",
"created_at": "2022-09-04T14:39:08.762558Z",
"structure_string": "Na1 Ca1 Tb1 W1 O6\n1.0\n0.000000 -4.163277 -4.163277\n4.163277 0.000000 -4.163277\n4.163277 -4.163277 0.000000\nNa Ca Tb W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ca\n-0.000000 -0.000000 -0.000000 Tb\n0.500000 0.500000 0.500000 W\n0.733187 0.266813 0.266813 O\n0.266813 0.733187 0.733187 O\n0.733187 0.266813 0.733187 O\n0.266813 0.733187 0.266813 O\n0.733187 0.733187 0.266813 O\n0.266813 0.266813 0.733187 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Tb",
"W",
"O"
],
"chemical_system": "Ca-Na-O-Tb-W",
"density": 5.773901681703833,
"density_atomic": 0.0692889663476263,
"volume": 144.32312281625747,
"volume_molar": 8.6913416052227,
"formula_full": "Na1 Ca1 Tb1 W1 O6",
"formula_reduced": "NaCaTbWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.89680778,
"energy_per_atom": -7.889680778000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.33680778,
"band_gap": 2.8566,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.435000Z",
"spacegroup": 216
},
{
"id": "mp-753144",
"created_at": "2022-09-04T14:40:18.742297Z",
"structure_string": "Li2 Mn4 O4 F6\n1.0\n0.000017 5.467547 0.000003\n-5.123866 2.733757 0.108382\n-2.662473 -0.000005 6.631101\nLi Mn O F\n2 4 4 6\ndirect\n0.000009 0.999975 0.500010 Li\n0.000018 0.999975 0.000010 Li\n0.392592 0.231241 0.798069 Mn\n0.376151 0.231278 0.298057 Mn\n0.623820 0.768755 0.701945 Mn\n0.607406 0.768791 0.201928 Mn\n0.708935 0.841089 0.937476 O\n0.449993 0.841114 0.437467 O\n0.549987 0.158913 0.562508 O\n0.291060 0.158938 0.062496 O\n0.180059 0.999934 0.749999 F\n0.819979 0.999995 0.250028 F\n0.062652 0.602497 0.662458 F\n0.665299 0.397338 0.837523 F\n0.334722 0.602663 0.162480 F\n0.937319 0.397505 0.337547 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.7108668664088458,
"density_atomic": 0.08686552926363922,
"volume": 184.19274176571895,
"volume_molar": 6.932716361771815,
"formula_full": "Li2 Mn4 O4 F6",
"formula_reduced": "LiMn2O2F3",
"formula_anonymous": "AB2C2D3",
"energy": -112.40080292,
"energy_per_atom": -7.0250501825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.20880292,
"band_gap": 1.0411,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.173000Z",
"spacegroup": 15
},
{
"id": "mp-1182486",
"created_at": "2022-09-04T14:39:22.368467Z",
"structure_string": "Ba2 H32 O20\n1.0\n4.572814 4.492508 0.000000\n-4.572814 4.492508 0.000000\n0.000000 0.676210 11.729623\nBa H O\n2 32 20\ndirect\n0.982166 0.007002 0.494272 Ba\n0.007002 0.982166 0.994272 Ba\n0.723042 0.414639 0.394833 H\n0.963307 0.467888 0.360159 H\n0.221514 0.733144 0.281388 H\n0.284376 0.610854 0.394721 H\n0.396359 0.293588 0.395623 H\n0.283389 0.202099 0.286905 H\n0.592545 0.737217 0.398140 H\n0.534604 0.971927 0.366088 H\n0.202099 0.283389 0.786905 H\n0.293588 0.396359 0.895623 H\n0.737217 0.592545 0.898140 H\n0.971927 0.534604 0.866088 H\n0.733144 0.221514 0.781388 H\n0.610854 0.284376 0.894721 H\n0.414639 0.723042 0.894833 H\n0.467888 0.963307 0.860159 H\n0.268532 0.603878 0.607033 H\n0.124395 0.694028 0.707576 H\n0.696791 0.385393 0.611695 H\n0.931442 0.431620 0.641540 H\n0.641913 0.858710 0.713500 H\n0.583203 0.722261 0.609762 H\n0.369001 0.057973 0.662835 H\n0.360445 0.293217 0.614688 H\n0.858710 0.641913 0.213500 H\n0.722261 0.583203 0.109762 H\n0.057973 0.369001 0.162835 H\n0.293217 0.360445 0.114688 H\n0.431620 0.931442 0.141540 H\n0.385393 0.696791 0.111695 H\n0.603878 0.268532 0.107033 H\n0.694028 0.124395 0.207576 H\n0.495542 0.503798 0.443341 O\n0.503798 0.495542 0.943341 O\n0.486197 0.496750 0.570650 O\n0.496750 0.486197 0.070650 O\n0.856175 0.354536 0.360814 O\n0.161537 0.678377 0.356728 O\n0.335201 0.161207 0.362929 O\n0.654654 0.875550 0.368374 O\n0.161207 0.335201 0.862929 O\n0.875550 0.654654 0.868374 O\n0.678377 0.161537 0.856728 O\n0.354536 0.856175 0.860814 O\n0.124065 0.661593 0.627001 O\n0.826623 0.316814 0.641473 O\n0.634953 0.865869 0.630591 O\n0.270733 0.171905 0.650905 O\n0.865869 0.634953 0.130591 O\n0.171905 0.270733 0.150905 O\n0.316814 0.826623 0.141473 O\n0.661593 0.124065 0.127001 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 2.1600221584626826,
"density_atomic": 0.11204882702787597,
"volume": 481.9327558562095,
"volume_molar": 5.374568319668163,
"formula_full": "Ba2 H32 O20",
"formula_reduced": "Ba(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -285.54201059,
"energy_per_atom": -5.287815010925926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.80201059,
"band_gap": 3.9706,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.820000Z",
"spacegroup": 9
},
{
"id": "mp-1034512",
"created_at": "2022-09-04T14:39:43.715070Z",
"structure_string": "Sr1 Mg14 Cd1 O16\n1.0\n8.717353 0.000000 -0.000000\n0.000000 8.790555 0.000000\n0.000000 0.000000 4.438015\nSr Mg Cd O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.255415 0.500000 Mg\n-0.000000 0.744585 0.500000 Mg\n0.500000 0.250813 0.500000 Mg\n0.500000 0.749187 0.500000 Mg\n0.259679 0.000000 0.500000 Mg\n0.255513 0.500000 0.500000 Mg\n0.740321 -0.000000 0.500000 Mg\n0.744487 0.500000 0.500000 Mg\n0.258392 0.253634 0.000000 Mg\n0.258392 0.746366 0.000000 Mg\n0.741608 0.253634 -0.000000 Mg\n0.741608 0.746366 -0.000000 Mg\n-0.000000 0.500000 0.000000 Cd\n0.272265 -0.000000 0.000000 O\n0.269112 0.500000 0.000000 O\n0.727735 0.000000 -0.000000 O\n0.730888 0.500000 0.000000 O\n0.249618 0.250413 0.500000 O\n0.249618 0.749587 0.500000 O\n0.750382 0.250413 0.500000 O\n0.750382 0.749587 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.257794 0.000000 O\n-0.000000 0.742206 0.000000 O\n0.500000 0.251486 0.000000 O\n0.500000 0.748514 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-O-Sr",
"density": 3.8880463078758827,
"density_atomic": 0.09409364322867078,
"volume": 340.08673595762576,
"volume_molar": 6.400156857955549,
"formula_full": "Sr1 Mg14 Cd1 O16",
"formula_reduced": "SrMg14CdO16",
"formula_anonymous": "ABC14D16",
"energy": -194.66646823,
"energy_per_atom": -6.0833271321875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.67446823,
"band_gap": 4.944899999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.446000Z",
"spacegroup": 47
},
{
"id": "mp-644607",
"created_at": "2022-09-04T14:41:03.959395Z",
"structure_string": "C2 O4\n1.0\n4.232877 0.000000 0.000000\n0.000000 4.232877 0.000000\n0.000000 0.000000 5.232163\nC O\n2 4\ndirect\n0.500000 0.500000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.696237 0.303763 0.500000 O\n0.303763 0.696237 0.500000 O\n0.803763 0.803763 0.000000 O\n0.196237 0.196237 0.000000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"C",
"O"
],
"chemical_system": "C-O",
"density": 1.559096385397173,
"density_atomic": 0.06400275777625505,
"volume": 93.74596046275357,
"volume_molar": 9.409189493134946,
"formula_full": "C2 O4",
"formula_reduced": "CO2",
"formula_anonymous": "AB2",
"energy": -48.80025144,
"energy_per_atom": -8.13337524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.05225144,
"band_gap": 6.3098,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.879000Z",
"spacegroup": 136
}
]
}