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=-energy_above_hull&page=12126",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12124",
"results": [
{
"id": "mp-1084834",
"created_at": "2022-09-04T14:48:11.368627Z",
"structure_string": "K6 Tc3\n1.0\n4.868777 -8.432969 0.000000\n4.868777 8.432969 0.000000\n0.000000 0.000000 4.944836\nK Tc\n6 3\ndirect\n0.409227 0.409227 0.000000 K\n0.590773 0.000000 0.000000 K\n0.000000 0.590773 0.000000 K\n0.741402 0.741402 0.500000 K\n0.258598 0.000000 0.500000 K\n0.000000 0.258598 0.500000 K\n0.000000 0.000000 0.000000 Tc\n0.666667 0.333333 0.500000 Tc\n0.333333 0.666667 0.500000 Tc\n",
"nsites": 9,
"nelements": 2,
"elements": [
"K",
"Tc"
],
"chemical_system": "K-Tc",
"density": 2.161651111762028,
"density_atomic": 0.02216461714960463,
"volume": 406.0525809786226,
"volume_molar": 27.170064429050708,
"formula_full": "K6 Tc3",
"formula_reduced": "K2Tc",
"formula_anonymous": "AB2",
"energy": -23.5662116,
"energy_per_atom": -2.6184679555555554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.5662116,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.8260212,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.575000Z",
"spacegroup": 189
},
{
"id": "mp-3839",
"created_at": "2022-09-04T14:48:11.369289Z",
"structure_string": "Ga2 Cu2 Te4\n1.0\n-3.043530 3.043530 6.076328\n3.043530 -3.043530 6.076328\n3.043530 3.043530 -6.076328\nGa Cu Te\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Ga\n0.250000 0.750000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Cu\n0.375000 0.361831 0.486831 Te\n0.638169 0.125000 0.013169 Te\n0.111831 0.625000 0.986831 Te\n0.875000 0.888169 0.513169 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ga",
"Cu",
"Te"
],
"chemical_system": "Cu-Ga-Te",
"density": 5.730322789813026,
"density_atomic": 0.03553314210649029,
"volume": 225.14192457353113,
"volume_molar": 16.947954509488845,
"formula_full": "Ga2 Cu2 Te4",
"formula_reduced": "GaCuTe2",
"formula_anonymous": "ABC2",
"energy": -30.79155602,
"energy_per_atom": -3.8489445025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.10355602,
"band_gap": 0.2057999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.58e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.287000Z",
"spacegroup": 122
},
{
"id": "mp-1176891",
"created_at": "2022-09-04T14:48:11.371639Z",
"structure_string": "Li8 Mn3 Fe5 B8 O24\n1.0\n5.224241 0.000000 0.000000\n-2.604025 4.538249 0.000000\n-0.251856 -0.562101 20.753609\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.348834 0.323032 0.666322 Li\n0.321835 0.348030 0.916117 Li\n0.347230 0.320653 0.166391 Li\n0.321071 0.347603 0.416271 Li\n0.662946 0.653876 0.791875 Li\n0.650809 0.661400 0.541221 Li\n0.664195 0.651328 0.291022 Li\n0.652358 0.664263 0.041035 Li\n0.994677 0.326754 0.559105 Mn\n0.998193 0.678455 0.432866 Mn\n0.677249 0.999066 0.183121 Mn\n0.003267 0.329586 0.058065 Fe\n0.006019 0.681484 0.933264 Fe\n0.673955 0.990339 0.684517 Fe\n0.322565 0.995140 0.808575 Fe\n0.328855 0.003544 0.308150 Fe\n0.660464 0.002172 0.937202 B\n0.658631 0.003280 0.436437 B\n0.995421 0.332474 0.811806 B\n0.993547 0.331606 0.311857 B\n0.004497 0.661270 0.687316 B\n0.003047 0.659835 0.187259 B\n0.334210 0.994157 0.562724 B\n0.330989 0.992957 0.061628 B\n0.747735 0.070299 0.791703 O\n0.746912 0.065831 0.292243 O\n0.928413 0.258130 0.951924 O\n0.415335 0.025668 0.917331 O\n0.932389 0.252163 0.451943 O\n0.422952 0.037445 0.415663 O\n0.970925 0.582102 0.826914 O\n0.362844 0.270651 0.569884 O\n0.968739 0.580138 0.326427 O\n0.351344 0.267530 0.067956 O\n0.269709 0.351891 0.818694 O\n0.268169 0.352054 0.318277 O\n0.729602 0.638429 0.694498 O\n0.725056 0.626676 0.194134 O\n0.635631 0.727594 0.943687 O\n0.027093 0.417701 0.667923 O\n0.624907 0.725948 0.443983 O\n0.037044 0.423993 0.166174 O\n0.575309 0.957319 0.578602 O\n0.580127 0.969135 0.076331 O\n0.067781 0.753328 0.541213 O\n0.065537 0.746314 0.041983 O\n0.258312 0.932861 0.701778 O\n0.252073 0.933295 0.202791 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.273662588587597,
"density_atomic": 0.09755197878052017,
"volume": 492.0453751942237,
"volume_molar": 6.173263561930473,
"formula_full": "Li8 Mn3 Fe5 B8 O24",
"formula_reduced": "Li8Mn3Fe5(BO3)8",
"formula_anonymous": "A3B5C8D8E24",
"energy": -372.36223705,
"energy_per_atom": -7.757546605208333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.59023705,
"band_gap": 3.0592,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 35.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.204000Z",
"spacegroup": 1
},
{
"id": "mp-1247129",
"created_at": "2022-09-04T14:48:11.375287Z",
"structure_string": "Zr6 Si12 N22\n1.0\n9.865410 0.000000 0.000000\n0.000000 9.865410 0.000000\n0.000000 0.000000 4.852729\nZr Si N\n6 12 22\ndirect\n0.313103 0.813103 0.962696 Zr\n0.686897 0.186897 0.962696 Zr\n0.186897 0.313103 0.962696 Zr\n0.813103 0.686897 0.962696 Zr\n0.500000 0.500000 0.980628 Zr\n0.000000 0.000000 0.980628 Zr\n0.415101 0.299442 0.529595 Si\n0.584899 0.700558 0.529595 Si\n0.084899 0.799442 0.529595 Si\n0.915101 0.200558 0.529595 Si\n0.299442 0.584899 0.529595 Si\n0.700558 0.415101 0.529595 Si\n0.799442 0.915101 0.529595 Si\n0.200558 0.084899 0.529595 Si\n0.879954 0.379954 0.040517 Si\n0.120046 0.620046 0.040517 Si\n0.620046 0.879954 0.040517 Si\n0.379954 0.120046 0.040517 Si\n0.318569 0.427893 0.674816 N\n0.681431 0.572107 0.674816 N\n0.181431 0.927893 0.674816 N\n0.818569 0.072107 0.674816 N\n0.427893 0.681431 0.674816 N\n0.572107 0.318569 0.674816 N\n0.927893 0.818569 0.674816 N\n0.072107 0.181431 0.674816 N\n0.416398 0.281760 0.175234 N\n0.583602 0.718240 0.175234 N\n0.083602 0.781760 0.175234 N\n0.916398 0.218240 0.175234 N\n0.281760 0.583602 0.175234 N\n0.718240 0.416398 0.175234 N\n0.781760 0.916398 0.175234 N\n0.218240 0.083602 0.175234 N\n0.838300 0.338300 0.698365 N\n0.161700 0.661700 0.698365 N\n0.661700 0.838300 0.698365 N\n0.338300 0.161700 0.698365 N\n0.500000 0.000000 0.066173 N\n0.000000 0.500000 0.066173 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zr",
"Si",
"N"
],
"chemical_system": "N-Si-Zr",
"density": 4.192735881784525,
"density_atomic": 0.08469225072383758,
"volume": 472.2982286824685,
"volume_molar": 7.110616034561237,
"formula_full": "Zr6 Si12 N22",
"formula_reduced": "Zr3Si6N11",
"formula_anonymous": "A3B6C11",
"energy": -346.9964631099999,
"energy_per_atom": -8.674911577749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.05446311,
"band_gap": 0.0571000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.560000Z",
"spacegroup": 100
},
{
"id": "mp-1187442",
"created_at": "2022-09-04T14:48:15.784908Z",
"structure_string": "Th1 Pd1 O3\n1.0\n4.045796 0.000000 0.000000\n0.000000 4.045796 0.000000\n0.000000 0.000000 4.045796\nTh Pd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Th",
"Pd",
"O"
],
"chemical_system": "O-Pd-Th",
"density": 9.690306236938596,
"density_atomic": 0.07550193155949507,
"volume": 66.22347133013452,
"volume_molar": 7.976141319317889,
"formula_full": "Th1 Pd1 O3",
"formula_reduced": "ThPdO3",
"formula_anonymous": "ABC3",
"energy": -37.451195,
"energy_per_atom": -7.490239,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.390195,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0082782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.242000Z",
"spacegroup": 221
},
{
"id": "mp-555363",
"created_at": "2022-09-04T14:48:11.331096Z",
"structure_string": "Na12 Cd6 Si12 O36\n1.0\n7.556923 0.000000 0.000000\n0.000000 10.547446 0.000000\n0.000000 0.000000 10.662117\nNa Cd Si O\n12 6 12 36\ndirect\n0.233200 0.255666 0.508129 Na\n0.494946 0.000000 0.490897 Na\n0.272246 0.000000 0.726525 Na\n0.766800 0.755666 0.008129 Na\n0.282739 0.274461 0.980932 Na\n0.282739 0.725539 0.980932 Na\n0.766800 0.244334 0.008129 Na\n0.233200 0.744334 0.508129 Na\n0.717261 0.225539 0.480932 Na\n0.727754 0.500000 0.226525 Na\n0.717261 0.774461 0.480932 Na\n0.505054 0.500000 0.990897 Na\n0.982137 0.500000 0.497374 Cd\n0.734898 0.500000 0.754278 Cd\n0.749336 0.000000 0.247044 Cd\n0.250664 0.500000 0.747044 Cd\n0.017863 0.000000 0.997374 Cd\n0.265102 0.000000 0.254278 Cd\n0.031912 0.721760 0.240708 Si\n0.500838 0.500000 0.464262 Si\n0.968088 0.778240 0.740708 Si\n0.997940 0.000000 0.528221 Si\n0.968088 0.221760 0.740708 Si\n0.465952 0.721955 0.255424 Si\n0.499162 0.000000 0.964262 Si\n0.002060 0.500000 0.028221 Si\n0.534048 0.221955 0.755424 Si\n0.031912 0.278240 0.240708 Si\n0.465952 0.278045 0.255424 Si\n0.534048 0.778045 0.755424 Si\n0.019657 0.363020 0.688859 O\n0.247346 0.282353 0.260600 O\n0.980343 0.136980 0.188859 O\n0.479215 0.636834 0.803039 O\n0.808016 0.000000 0.460588 O\n0.752654 0.217647 0.760600 O\n0.322994 0.000000 0.053734 O\n0.981258 0.375152 0.123094 O\n0.677006 0.500000 0.553734 O\n0.247346 0.717647 0.260600 O\n0.460400 0.171392 0.623944 O\n0.539600 0.671392 0.123944 O\n0.528233 0.624926 0.371759 O\n0.179909 0.000000 0.447829 O\n0.460400 0.828608 0.623944 O\n0.471767 0.875074 0.871759 O\n0.191984 0.500000 0.960588 O\n0.520785 0.863166 0.303039 O\n0.057478 0.172475 0.870113 O\n0.694813 0.000000 0.028048 O\n0.019657 0.636980 0.688859 O\n0.018742 0.875152 0.623094 O\n0.980343 0.863020 0.188859 O\n0.981258 0.624848 0.123094 O\n0.539600 0.328608 0.123944 O\n0.942522 0.672475 0.370113 O\n0.752654 0.782353 0.760600 O\n0.520785 0.136834 0.303039 O\n0.479215 0.363166 0.803039 O\n0.471767 0.124926 0.871759 O\n0.018742 0.124848 0.623094 O\n0.820091 0.500000 0.947829 O\n0.528233 0.375074 0.371759 O\n0.057478 0.827525 0.870113 O\n0.305187 0.500000 0.528048 O\n0.942522 0.327525 0.370113 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Na",
"Cd",
"Si",
"O"
],
"chemical_system": "Cd-Na-O-Si",
"density": 3.6408872626575235,
"density_atomic": 0.07766193086508817,
"volume": 849.8372273881922,
"volume_molar": 7.754302130939122,
"formula_full": "Na12 Cd6 Si12 O36",
"formula_reduced": "Na2Cd(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -437.75878839,
"energy_per_atom": -6.632708915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.02678839,
"band_gap": 2.87,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010872,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.685000Z",
"spacegroup": 31
},
{
"id": "mp-1518868",
"created_at": "2022-09-04T14:48:11.356313Z",
"structure_string": "Ba1 Sr1 Hf1 Nb1 O6\n1.0\n0.000000 -4.148742 -4.148742\n4.148742 0.000000 -4.148742\n4.148742 -4.148742 0.000000\nBa Sr Hf Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.748276 0.251724 0.251724 O\n0.251724 0.748276 0.748276 O\n0.748276 0.251724 0.748276 O\n0.251724 0.748276 0.251724 O\n0.748276 0.748276 0.251724 O\n0.251724 0.251724 0.748276 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Hf",
"Nb",
"O"
],
"chemical_system": "Ba-Hf-Nb-O-Sr",
"density": 6.8871686447816565,
"density_atomic": 0.07001977653951694,
"volume": 142.8167939718619,
"volume_molar": 8.600628361904718,
"formula_full": "Ba1 Sr1 Hf1 Nb1 O6",
"formula_reduced": "BaSrHfNbO6",
"formula_anonymous": "ABCDE6",
"energy": -87.77061827,
"energy_per_atom": -8.777061827,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.64861827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0630267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.432000Z",
"spacegroup": 216
},
{
"id": "mp-674942",
"created_at": "2022-09-04T14:48:11.370752Z",
"structure_string": "Na3 N2 O9\n1.0\n4.185732 0.000000 0.000000\n0.559075 4.290331 0.000000\n1.677244 0.652666 12.490047\nNa N O\n3 2 9\ndirect\n0.230242 0.439943 0.137211 Na\n0.970595 0.003462 0.503214 Na\n0.690247 0.654286 0.872108 Na\n0.812738 0.598980 0.346661 N\n0.285490 0.365325 0.672387 N\n0.384847 0.908438 0.196225 O\n0.373858 0.937606 0.296694 O\n0.140161 0.446795 0.594210 O\n0.838134 0.371410 0.288083 O\n0.734052 0.014384 0.728965 O\n0.758689 0.548177 0.446945 O\n0.543119 0.081636 0.649770 O\n0.157477 0.636110 0.973748 O\n0.265550 0.473847 0.759378 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Na",
"N",
"O"
],
"chemical_system": "N-Na-O",
"density": 1.7840168638839728,
"density_atomic": 0.06241683535080747,
"volume": 224.29845924283768,
"volume_molar": 9.64826352722494,
"formula_full": "Na3 N2 O9",
"formula_reduced": "Na3N2O9",
"formula_anonymous": "A2B3C9",
"energy": -73.22838392999999,
"energy_per_atom": -5.230598852142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.77938393,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0066795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.814000Z",
"spacegroup": 1
},
{
"id": "mp-1521882",
"created_at": "2022-09-04T14:48:11.372133Z",
"structure_string": "Ca1 Al4 Si1 O12\n1.0\n0.000000 -3.644113 -3.466042\n0.000000 -3.644113 3.466042\n-7.594213 0.000000 0.000000\nCa Al Si O\n1 4 1 12\ndirect\n0.534571 0.465429 0.500000 Ca\n0.489396 0.991879 0.241183 Al\n0.489396 0.991879 0.758817 Al\n0.008121 0.510604 0.758817 Al\n0.008121 0.510604 0.241183 Al\n0.971342 0.028658 0.000000 Si\n0.322343 0.319324 0.253388 O\n0.680676 0.677657 0.253388 O\n0.680676 0.677657 0.746612 O\n0.322343 0.319324 0.746612 O\n0.141791 0.858209 0.163731 O\n0.799090 0.200910 0.292263 O\n0.799090 0.200910 0.707737 O\n0.141791 0.858209 0.836269 O\n0.640370 0.997138 0.000000 O\n0.438074 0.957850 0.500000 O\n0.002862 0.359630 0.000000 O\n0.042150 0.561926 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.18607347910007,
"density_atomic": 0.09382834995857242,
"volume": 191.839673275161,
"volume_molar": 6.418252865641276,
"formula_full": "Ca1 Al4 Si1 O12",
"formula_reduced": "CaAl4SiO12",
"formula_anonymous": "ABC4D12",
"energy": -126.57625558,
"energy_per_atom": -7.032014198888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.33225558,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000076,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.851000Z",
"spacegroup": 38
},
{
"id": "mp-8310",
"created_at": "2022-09-04T14:48:11.377866Z",
"structure_string": "Li1 Ni2 P2\n1.0\n-1.885165 1.885165 4.572779\n1.885165 -1.885165 4.572779\n1.885165 1.885165 -4.572779\nLi Ni P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.381655 0.381655 0.000000 P\n0.618345 0.618345 0.000000 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Ni",
"P"
],
"chemical_system": "Li-Ni-P",
"density": 4.758449721468775,
"density_atomic": 0.07691854566837494,
"volume": 65.00382913578343,
"volume_molar": 7.82924417989354,
"formula_full": "Li1 Ni2 P2",
"formula_reduced": "Li(NiP)2",
"formula_anonymous": "AB2C2",
"energy": -27.31384446,
"energy_per_atom": -5.462768892,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.31384446,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016788,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:33.851000Z",
"spacegroup": 139
},
{
"id": "mp-33889",
"created_at": "2022-09-04T14:48:11.390991Z",
"structure_string": "Tm4 Mn2 S8\n1.0\n-4.043839 4.043839 4.216463\n4.043839 -4.043839 4.216463\n4.043839 4.043839 -4.216463\nTm Mn S\n4 2 8\ndirect\n0.875000 0.488134 0.113134 Tm\n0.238134 0.125000 0.613134 Tm\n0.375000 0.761866 0.886866 Tm\n0.511866 0.625000 0.386866 Tm\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.634215 0.000697 0.765902 S\n0.618313 0.484795 0.734098 S\n0.515205 0.249303 0.133518 S\n0.131687 0.365785 0.366482 S\n0.750697 0.884215 0.265902 S\n0.115785 0.381687 0.866482 S\n0.999303 0.765205 0.633518 S\n0.234795 0.868313 0.234098 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tm",
"Mn",
"S"
],
"chemical_system": "Mn-S-Tm",
"density": 6.274458033102221,
"density_atomic": 0.05076121841151026,
"volume": 275.8011024578846,
"volume_molar": 11.863664719746877,
"formula_full": "Tm4 Mn2 S8",
"formula_reduced": "Tm2MnS4",
"formula_anonymous": "AB2C4",
"energy": -94.91128963,
"energy_per_atom": -6.779377830714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.88728963,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.000022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.808000Z",
"spacegroup": 122
},
{
"id": "mp-1196039",
"created_at": "2022-09-04T14:48:11.416639Z",
"structure_string": "Cu2 H20 S2 O18\n1.0\n5.970866 0.000000 0.000000\n1.772686 5.791969 0.000000\n1.440590 1.990493 10.555210\nCu H S O\n2 20 2 18\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.254340 0.100467 0.141869 H\n0.745660 0.899533 0.858131 H\n0.235848 0.282695 0.009387 H\n0.764152 0.717305 0.990613 H\n0.064647 0.702871 0.202792 H\n0.935353 0.297129 0.797208 H\n0.322628 0.667307 0.127292 H\n0.677372 0.332693 0.872708 H\n0.343062 0.683174 0.376607 H\n0.656938 0.316826 0.623393 H\n0.430655 0.394889 0.392729 H\n0.569345 0.605111 0.607271 H\n0.879631 0.196246 0.400853 H\n0.120369 0.803754 0.599147 H\n0.164386 0.139077 0.380780 H\n0.835614 0.860923 0.619220 H\n0.663187 0.395846 0.130512 H\n0.336813 0.604154 0.869488 H\n0.693798 0.594419 0.195233 H\n0.306202 0.405581 0.804767 H\n0.622876 0.991882 0.284951 S\n0.377124 0.008118 0.715049 S\n0.663926 0.108710 0.151780 O\n0.336074 0.891290 0.848220 O\n0.795392 0.756355 0.310225 O\n0.204608 0.243645 0.689775 O\n0.638129 0.140732 0.375355 O\n0.361871 0.859268 0.624645 O\n0.378507 0.958827 0.302315 O\n0.621493 0.041173 0.697685 O\n0.148424 0.188377 0.074507 O\n0.851576 0.811623 0.925493 O\n0.149710 0.706251 0.117903 O\n0.850290 0.293749 0.882097 O\n0.296495 0.534391 0.403891 O\n0.703505 0.465609 0.596109 O\n0.019223 0.241894 0.416861 O\n0.980777 0.758106 0.583139 O\n0.626080 0.569956 0.122795 O\n0.373920 0.430044 0.877205 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-O-S",
"density": 2.2716484043250027,
"density_atomic": 0.11505853996389247,
"volume": 365.0315744766133,
"volume_molar": 5.233979817482354,
"formula_full": "Cu2 H20 S2 O18",
"formula_reduced": "CuH10SO9",
"formula_anonymous": "ABC9D10",
"energy": -229.81895240000003,
"energy_per_atom": -5.471879819047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.4529524,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9985732,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:33.952000Z",
"spacegroup": 2
}
]
}