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_magnetic&page=67",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=65",
"results": [
{
"id": "mp-757759",
"created_at": "2022-09-04T14:45:29.841776Z",
"structure_string": "Li4 Mn4 P4 O20\n1.0\n6.707651 0.000000 0.000000\n-3.077043 -6.222981 0.000000\n-0.181357 0.058428 -8.011141\nLi Mn P O\n4 4 4 20\ndirect\n0.289073 0.796512 0.433793 Li\n0.221829 0.277131 0.067050 Li\n0.778171 0.722869 0.932950 Li\n0.710927 0.203488 0.566207 Li\n0.246390 0.496714 0.747916 Mn\n0.246362 0.997107 0.752921 Mn\n0.753638 0.002893 0.247079 Mn\n0.753610 0.503286 0.252084 Mn\n0.239923 0.753550 0.084484 P\n0.261262 0.245246 0.416258 P\n0.738738 0.754754 0.583742 P\n0.760077 0.246450 0.915516 P\n0.135741 0.867372 0.969357 O\n0.079245 0.640048 0.228414 O\n0.231221 0.742255 0.668786 O\n0.288935 0.589763 0.984078 O\n0.197940 0.395371 0.519662 O\n0.446018 0.921823 0.180062 O\n0.060831 0.083820 0.311490 O\n0.267419 0.255808 0.832174 O\n0.643881 0.881027 0.471471 O\n0.429277 0.371210 0.279681 O\n0.570723 0.628790 0.720319 O\n0.356119 0.118973 0.528529 O\n0.732581 0.744192 0.167826 O\n0.939169 0.916180 0.688510 O\n0.553982 0.078177 0.819938 O\n0.802060 0.604629 0.480338 O\n0.711065 0.410237 0.015922 O\n0.768779 0.257745 0.331214 O\n0.920755 0.359952 0.771586 O\n0.864259 0.132628 0.030643 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.43332312764506,
"density_atomic": 0.09569443213268808,
"volume": 334.3977208164986,
"volume_molar": 6.293094201812927,
"formula_full": "Li4 Mn4 P4 O20",
"formula_reduced": "LiMnPO5",
"formula_anonymous": "ABCD5",
"energy": -239.69098776,
"energy_per_atom": -7.4903433675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.27898776,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0008082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.120000Z",
"spacegroup": 2
},
{
"id": "mp-1008349",
"created_at": "2022-09-04T14:45:29.847691Z",
"structure_string": "Co3 Ni1\n1.0\n3.514071 0.000000 0.000000\n0.000000 3.514071 0.000000\n0.000000 0.000000 3.514071\nCo Ni\n3 1\ndirect\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Co",
"Ni"
],
"chemical_system": "Co-Ni",
"density": 9.011466577108399,
"density_atomic": 0.09217823656213987,
"volume": 43.394190962890576,
"volume_molar": 6.533148153621175,
"formula_full": "Co3 Ni1",
"formula_reduced": "Co3Ni",
"formula_anonymous": "AB3",
"energy": -27.10476064,
"energy_per_atom": -6.77619016,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.10476064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5190463,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.879000Z",
"spacegroup": 221
},
{
"id": "mp-696931",
"created_at": "2022-09-04T14:45:28.571594Z",
"structure_string": "Tl2 Cu2 H2 Se2 O10\n1.0\n6.108207 0.000000 0.000000\n0.000000 4.665862 0.000000\n0.000000 1.202832 9.284917\nTl Cu H Se O\n2 2 2 2 10\ndirect\n0.250000 0.907887 0.385351 Tl\n0.750000 0.092113 0.614649 Tl\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.250000 0.603703 0.110857 H\n0.750000 0.396297 0.889143 H\n0.250000 0.512761 0.767265 Se\n0.750000 0.487239 0.232735 Se\n0.250000 0.816030 0.101019 O\n0.750000 0.183970 0.898981 O\n0.479194 0.702199 0.781569 O\n0.979194 0.297801 0.218431 O\n0.520806 0.297801 0.218431 O\n0.020806 0.702199 0.781569 O\n0.250000 0.348919 0.619511 O\n0.750000 0.651081 0.380489 O\n0.250000 0.250419 0.922241 O\n0.750000 0.749581 0.077759 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Tl",
"Cu",
"H",
"Se",
"O"
],
"chemical_system": "Cu-H-O-Se-Tl",
"density": 5.370217451618775,
"density_atomic": 0.06802191325354029,
"volume": 264.62060737556754,
"volume_molar": 8.853236364513123,
"formula_full": "Tl2 Cu2 H2 Se2 O10",
"formula_reduced": "TlCuHSeO5",
"formula_anonymous": "ABCDE5",
"energy": -96.54951766,
"energy_per_atom": -5.363862092222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.67951766000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9786842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.860000Z",
"spacegroup": 11
},
{
"id": "mp-1195261",
"created_at": "2022-09-04T14:45:29.864817Z",
"structure_string": "Ag6 Sb8 F48\n1.0\n-6.343540 6.343540 6.343540\n6.343540 -6.343540 6.343540\n6.343540 6.343540 -6.343540\nAg Sb F\n6 8 48\ndirect\n0.125000 0.750000 0.875000 Ag\n0.375000 0.250000 0.625000 Ag\n0.750000 0.875000 0.125000 Ag\n0.250000 0.625000 0.375000 Ag\n0.875000 0.125000 0.750000 Ag\n0.625000 0.375000 0.250000 Ag\n0.500000 0.000000 0.376815 Sb\n0.376815 0.500000 0.000000 Sb\n0.123185 0.123185 0.123185 Sb\n0.000000 0.376815 0.500000 Sb\n0.876815 0.500000 0.000000 Sb\n0.500000 0.000000 0.876815 Sb\n0.623185 0.623185 0.623185 Sb\n0.000000 0.876815 0.500000 Sb\n0.669885 0.112441 0.577213 F\n0.464772 0.387559 0.057444 F\n0.035228 0.092672 0.922787 F\n0.830115 0.407328 0.442556 F\n0.077213 0.612441 0.169885 F\n0.557444 0.887559 0.964772 F\n0.422787 0.592672 0.535228 F\n0.942556 0.907328 0.330115 F\n0.112441 0.577213 0.669885 F\n0.387559 0.057444 0.464772 F\n0.092672 0.922787 0.035228 F\n0.407328 0.442556 0.830115 F\n0.612441 0.169885 0.077213 F\n0.887559 0.964772 0.557444 F\n0.592672 0.535228 0.422787 F\n0.907328 0.330115 0.942556 F\n0.577213 0.669885 0.112441 F\n0.057444 0.464772 0.387559 F\n0.922787 0.035228 0.092672 F\n0.442556 0.830115 0.407328 F\n0.169885 0.077213 0.612441 F\n0.964772 0.557444 0.887559 F\n0.535228 0.422787 0.592672 F\n0.330115 0.942556 0.907328 F\n0.328770 0.881566 0.182728 F\n0.301161 0.618434 0.947204 F\n0.198839 0.146043 0.317272 F\n0.171230 0.353957 0.552796 F\n0.682728 0.381566 0.828770 F\n0.447204 0.118434 0.801161 F\n0.817272 0.646043 0.698839 F\n0.052796 0.853957 0.671230 F\n0.881566 0.182728 0.328770 F\n0.618434 0.947204 0.301161 F\n0.146043 0.317272 0.198839 F\n0.353957 0.552796 0.171230 F\n0.381566 0.828770 0.682728 F\n0.118434 0.801161 0.447204 F\n0.646043 0.698839 0.817272 F\n0.853957 0.671230 0.052796 F\n0.182728 0.328770 0.881566 F\n0.947204 0.301161 0.618434 F\n0.317272 0.198839 0.146043 F\n0.552796 0.171230 0.353957 F\n0.828770 0.682728 0.381566 F\n0.801161 0.447204 0.118434 F\n0.698839 0.817272 0.646043 F\n0.671230 0.052796 0.853957 F\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Ag",
"Sb",
"F"
],
"chemical_system": "Ag-F-Sb",
"density": 4.119700930201005,
"density_atomic": 0.06072068329100804,
"volume": 1021.0688786695754,
"volume_molar": 9.917775020973458,
"formula_full": "Ag6 Sb8 F48",
"formula_reduced": "Ag3Sb4F24",
"formula_anonymous": "A3B4C24",
"energy": -290.31781683,
"energy_per_atom": -4.682545432741936,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.14181683,
"band_gap": 0.0343999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.739000Z",
"spacegroup": 220
},
{
"id": "mp-1519386",
"created_at": "2022-09-04T14:45:29.871033Z",
"structure_string": "Sr1 Eu1 Hf1 Nb1 O6\n1.0\n0.000000 -4.121946 -4.121946\n4.121946 0.000000 -4.121946\n4.121946 -4.121946 -0.000000\nSr Eu Hf Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.748676 0.251324 0.251324 O\n0.251324 0.748676 0.748676 O\n0.748676 0.251324 0.748676 O\n0.251324 0.748676 0.251324 O\n0.748676 0.748676 0.251324 O\n0.251324 0.251324 0.748676 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Eu",
"Hf",
"Nb",
"O"
],
"chemical_system": "Eu-Hf-Nb-O-Sr",
"density": 7.19588617963341,
"density_atomic": 0.07139422941626625,
"volume": 140.06734272170223,
"volume_molar": 8.435052537492522,
"formula_full": "Sr1 Eu1 Hf1 Nb1 O6",
"formula_reduced": "SrEuHfNbO6",
"formula_anonymous": "ABCDE6",
"energy": -95.86245667,
"energy_per_atom": -9.586245667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.74045667,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.3565443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.093000Z",
"spacegroup": 216
},
{
"id": "mp-1216822",
"created_at": "2022-09-04T14:45:28.626573Z",
"structure_string": "U3 P2 S1\n1.0\n1.960529 -3.395736 0.000000\n1.960529 3.395736 0.000000\n0.000000 0.000000 9.555766\nU P S\n3 2 1\ndirect\n0.000000 0.000000 0.500000 U\n0.333333 0.666667 0.165609 U\n0.666667 0.333333 0.834391 U\n0.333333 0.666667 0.667695 P\n0.666667 0.333333 0.332305 P\n0.000000 0.000000 0.000000 S\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"P",
"S"
],
"chemical_system": "P-S-U",
"density": 10.546566898147733,
"density_atomic": 0.0471572595343722,
"volume": 127.23385665841529,
"volume_molar": 12.770336570577335,
"formula_full": "U3 P2 S1",
"formula_reduced": "U3P2S",
"formula_anonymous": "AB2C3",
"energy": -56.02674453,
"energy_per_atom": -9.337790755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.52374453,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.2069055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.737000Z",
"spacegroup": 164
},
{
"id": "mp-1187864",
"created_at": "2022-09-04T14:45:28.160714Z",
"structure_string": "Y1 Np3\n1.0\n4.669545 0.000000 0.000000\n0.000000 4.669545 0.000000\n0.000000 0.000000 4.669545\nY Np\n1 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Np\n0.500000 0.000000 0.500000 Np\n0.500000 0.500000 0.000000 Np\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Y",
"Np"
],
"chemical_system": "Np-Y",
"density": 13.045606523626306,
"density_atomic": 0.03928586286098615,
"volume": 101.81779675182607,
"volume_molar": 15.329027597814186,
"formula_full": "Y1 Np3",
"formula_reduced": "YNp3",
"formula_anonymous": "AB3",
"energy": -42.42876949,
"energy_per_atom": -10.6071923725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.42876949,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.4857565,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.768000Z",
"spacegroup": 221
},
{
"id": "mp-1190316",
"created_at": "2022-09-04T14:45:37.373866Z",
"structure_string": "Yb1 Fe4 Cu3 O12\n1.0\n-3.710633 3.710633 3.710633\n3.710633 -3.710633 3.710633\n3.710633 3.710633 -3.710633\nYb Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.310774 0.143083 0.832310 O\n0.689226 0.856917 0.167690 O\n0.689226 0.521536 0.832310 O\n0.310774 0.478464 0.167690 O\n0.143083 0.832310 0.310774 O\n0.856917 0.167690 0.689226 O\n0.521536 0.832310 0.689226 O\n0.478464 0.167690 0.310774 O\n0.832310 0.310774 0.143083 O\n0.167690 0.689226 0.856917 O\n0.832310 0.689226 0.521536 O\n0.167690 0.310774 0.478464 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Yb",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-O-Yb",
"density": 6.330104451001148,
"density_atomic": 0.09786468364477685,
"volume": 204.36381394328885,
"volume_molar": 6.15353826908468,
"formula_full": "Yb1 Fe4 Cu3 O12",
"formula_reduced": "YbFe4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -138.32883484,
"energy_per_atom": -6.916441742000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.06083483999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0004045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.320000Z",
"spacegroup": 204
},
{
"id": "mp-1182772",
"created_at": "2022-09-04T14:45:37.288793Z",
"structure_string": "Hg1 H3 I1 O6\n1.0\n12.350696 0.000000 0.000000\n5.821764 12.847438 0.000000\n2.697509 5.787997 13.048756\nHg H I O\n1 3 1 6\ndirect\n0.000387 0.999921 0.000280 Hg\n0.578562 0.129746 0.679944 H\n0.899447 0.310859 0.347471 H\n0.188623 0.615569 0.781469 H\n0.522702 0.522350 0.482951 I\n0.780128 0.426098 0.734854 O\n0.542672 0.889457 0.318377 O\n0.503264 0.128643 0.667184 O\n0.271550 0.578458 0.241124 O\n0.871041 0.340631 0.277022 O\n0.174344 0.663848 0.707664 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Hg",
"H",
"I",
"O"
],
"chemical_system": "H-Hg-I-O",
"density": 0.3420629353704222,
"density_atomic": 0.005312703909261542,
"volume": 2070.508763122277,
"volume_molar": 113.35359287578044,
"formula_full": "Hg1 H3 I1 O6",
"formula_reduced": "HgH3IO6",
"formula_anonymous": "ABC3D6",
"energy": -33.51654647,
"energy_per_atom": -3.0469587700000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.39454647,
"band_gap": 0.1723999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.063000Z",
"spacegroup": 1
},
{
"id": "mp-1202574",
"created_at": "2022-09-04T14:45:29.848527Z",
"structure_string": "Ag4 S8 O24 F8\n1.0\n8.044125 0.000000 0.000000\n0.000000 9.275964 0.000000\n0.000000 4.270391 9.714500\nAg S O F\n4 8 24 8\ndirect\n0.500000 0.000000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 Ag\n0.282265 0.670405 0.142521 S\n0.782265 0.829595 0.857479 S\n0.717735 0.329595 0.857479 S\n0.217735 0.170405 0.142521 S\n0.233124 0.207038 0.653946 S\n0.733124 0.292962 0.346054 S\n0.766876 0.792962 0.346054 S\n0.266876 0.707038 0.653946 S\n0.297069 0.826758 0.028653 O\n0.797069 0.673242 0.971347 O\n0.702931 0.173242 0.971347 O\n0.202931 0.326758 0.028653 O\n0.123951 0.594993 0.137182 O\n0.623951 0.905007 0.862818 O\n0.876049 0.405007 0.862818 O\n0.376049 0.094993 0.137182 O\n0.325419 0.661547 0.277091 O\n0.825419 0.838453 0.722909 O\n0.674581 0.338453 0.722909 O\n0.174581 0.161547 0.277091 O\n0.334301 0.300128 0.532018 O\n0.834301 0.199872 0.467982 O\n0.665699 0.699872 0.467982 O\n0.165699 0.800128 0.532018 O\n0.169174 0.064461 0.643607 O\n0.669174 0.435539 0.356393 O\n0.830826 0.935539 0.356393 O\n0.330826 0.564461 0.643607 O\n0.301475 0.184245 0.785631 O\n0.801475 0.315755 0.214369 O\n0.698525 0.815755 0.214369 O\n0.198525 0.684245 0.785631 O\n0.417309 0.566445 0.107607 F\n0.917309 0.933555 0.892393 F\n0.582691 0.433555 0.892393 F\n0.082691 0.066445 0.107607 F\n0.071976 0.312498 0.637110 F\n0.571976 0.187502 0.362890 F\n0.928024 0.687502 0.362890 F\n0.428024 0.812498 0.637110 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ag",
"S",
"O",
"F"
],
"chemical_system": "Ag-F-O-S",
"density": 2.80388373171141,
"density_atomic": 0.06070079216500166,
"volume": 724.8669816432666,
"volume_molar": 9.921024990300202,
"formula_full": "Ag4 S8 O24 F8",
"formula_reduced": "AgS2(O3F)2",
"formula_anonymous": "AB2C2D6",
"energy": -252.17217903,
"energy_per_atom": -5.731185887045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.98817903,
"band_gap": 0.1877999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0024103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.936000Z",
"spacegroup": 14
},
{
"id": "mp-736122",
"created_at": "2022-09-04T14:45:27.715528Z",
"structure_string": "Ba18 Ca6 Zr6 W6 O54\n1.0\n3.016281 -5.224351 0.000000\n3.016281 5.224351 0.000000\n0.000000 0.000000 45.282760\nBa Ca Zr W O\n18 6 6 6 54\ndirect\n0.000000 0.000000 0.030545 Ba\n0.333333 0.666667 0.138797 Ba\n0.666667 0.333333 0.249840 Ba\n0.666667 0.333333 0.083389 Ba\n0.000000 0.000000 0.356987 Ba\n0.000000 0.000000 0.194720 Ba\n0.333333 0.666667 0.301879 Ba\n0.333333 0.666667 0.471580 Ba\n0.666667 0.333333 0.416572 Ba\n0.666667 0.333333 0.586734 Ba\n0.000000 0.000000 0.693297 Ba\n0.000000 0.000000 0.532510 Ba\n0.333333 0.666667 0.640268 Ba\n0.333333 0.666667 0.803509 Ba\n0.666667 0.333333 0.748221 Ba\n0.666667 0.333333 0.916039 Ba\n0.000000 0.000000 0.861597 Ba\n0.333333 0.666667 0.974456 Ba\n0.666667 0.333333 0.995806 Ca\n0.000000 0.000000 0.109624 Ca\n0.666667 0.333333 0.336532 Ca\n0.333333 0.666667 0.223509 Ca\n0.000000 0.000000 0.447416 Ca\n0.333333 0.666667 0.885024 Ca\n0.333333 0.666667 0.053339 Zr\n0.666667 0.333333 0.166624 Zr\n0.000000 0.000000 0.280332 Zr\n0.666667 0.333333 0.666738 Zr\n0.333333 0.666667 0.560274 Zr\n0.000000 0.000000 0.774970 Zr\n0.333333 0.666667 0.395052 W\n0.666667 0.333333 0.506431 W\n0.000000 0.000000 0.613674 W\n0.333333 0.666667 0.720192 W\n0.666667 0.333333 0.827475 W\n0.000000 0.000000 0.938255 W\n0.169585 0.339171 0.078829 O\n0.016367 0.508183 0.023152 O\n0.491817 0.508183 0.023152 O\n0.169585 0.830415 0.078829 O\n0.660829 0.830415 0.078829 O\n0.491817 0.983633 0.023152 O\n0.505604 0.011207 0.193844 O\n0.344358 0.172179 0.139242 O\n0.827821 0.172179 0.139242 O\n0.505604 0.494396 0.193844 O\n0.988793 0.494396 0.193844 O\n0.827821 0.655642 0.139242 O\n0.842167 0.684333 0.310532 O\n0.672337 0.836169 0.254369 O\n0.842167 0.157833 0.310532 O\n0.163831 0.836169 0.254369 O\n0.315667 0.157833 0.310532 O\n0.163831 0.327663 0.254369 O\n0.183970 0.367941 0.424055 O\n0.020919 0.510459 0.373298 O\n0.183970 0.816030 0.424055 O\n0.489541 0.510459 0.373298 O\n0.632059 0.816030 0.424055 O\n0.489541 0.979081 0.373298 O\n0.357120 0.178560 0.485304 O\n0.507675 0.015350 0.535011 O\n0.821440 0.178560 0.485304 O\n0.507675 0.492325 0.535011 O\n0.821440 0.642880 0.485304 O\n0.984650 0.492325 0.535011 O\n0.657587 0.828793 0.587708 O\n0.835694 0.671388 0.640282 O\n0.171207 0.828793 0.587708 O\n0.835694 0.164306 0.640282 O\n0.328612 0.164306 0.640282 O\n0.171207 0.342413 0.587708 O\n0.011432 0.505716 0.693932 O\n0.169238 0.338476 0.743467 O\n0.169238 0.830762 0.743467 O\n0.494284 0.505716 0.693932 O\n0.661524 0.830762 0.743467 O\n0.494284 0.988568 0.693932 O\n0.338008 0.169004 0.797443 O\n0.505810 0.011621 0.847952 O\n0.830996 0.169004 0.797443 O\n0.505810 0.494190 0.847952 O\n0.988379 0.494190 0.847952 O\n0.830996 0.661992 0.797443 O\n0.843669 0.687338 0.960696 O\n0.699322 0.849661 0.910158 O\n0.843669 0.156331 0.960696 O\n0.150339 0.849661 0.910158 O\n0.312662 0.156331 0.960696 O\n0.150339 0.300678 0.910158 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Zr",
"W",
"O"
],
"chemical_system": "Ba-Ca-O-W-Zr",
"density": 6.0814915153527345,
"density_atomic": 0.06306312365091041,
"volume": 1427.1414860164593,
"volume_molar": 9.549385459140767,
"formula_full": "Ba18 Ca6 Zr6 W6 O54",
"formula_reduced": "Ba3CaZrWO9",
"formula_anonymous": "ABCD3E9",
"energy": -718.17495775,
"energy_per_atom": -7.9797217527777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -654.44895775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1614139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.318000Z",
"spacegroup": 156
},
{
"id": "mp-569898",
"created_at": "2022-09-04T14:45:43.481518Z",
"structure_string": "Ce3 Ga1 Br3\n1.0\n6.031700 0.000000 0.000000\n0.000000 6.031700 0.000000\n0.000000 0.000000 6.031700\nCe Ga Br\n3 1 3\ndirect\n0.000000 0.500000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.000000 Br\n0.500000 0.000000 0.000000 Br\n0.000000 0.000000 0.500000 Br\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ce",
"Ga",
"Br"
],
"chemical_system": "Br-Ce-Ga",
"density": 5.5223463538782385,
"density_atomic": 0.031899130229142286,
"volume": 219.44171987501298,
"volume_molar": 18.878698938625966,
"formula_full": "Ce3 Ga1 Br3",
"formula_reduced": "Ce3GaBr3",
"formula_anonymous": "AB3C3",
"energy": -35.78847028,
"energy_per_atom": -5.112638611428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.18647028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3545981,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.714000Z",
"spacegroup": 221
}
]
}