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=-decomposes_to&page=20",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=18",
"results": [
{
"id": "mp-772061",
"created_at": "2022-09-04T14:40:08.508215Z",
"structure_string": "Mn3 Cr3 Te2 O16\n1.0\n2.983641 5.154533 0.000000\n-2.983641 5.154533 0.000000\n0.000000 0.043641 9.216071\nMn Cr Te O\n3 3 2 16\ndirect\n0.831215 0.831215 0.210750 Mn\n0.665072 0.168011 0.709668 Mn\n0.168011 0.665072 0.709668 Mn\n0.830894 0.337578 0.210569 Cr\n0.337578 0.830894 0.210569 Cr\n0.169972 0.169972 0.711410 Cr\n0.664822 0.664822 0.486709 Te\n0.332360 0.332360 0.988693 Te\n0.828952 0.343693 0.596324 O\n0.521201 0.521201 0.345541 O\n0.671846 0.671846 0.109301 O\n0.995575 0.995575 0.303407 O\n0.995624 0.995624 0.801850 O\n0.343693 0.828952 0.596324 O\n0.958041 0.524622 0.342680 O\n0.524622 0.958041 0.342680 O\n0.171171 0.171171 0.095707 O\n0.823722 0.823722 0.597745 O\n0.478219 0.042903 0.844876 O\n0.042903 0.478219 0.844876 O\n0.339609 0.339609 0.611671 O\n0.655113 0.170056 0.097649 O\n0.480166 0.480166 0.849414 O\n0.170056 0.655113 0.097649 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"Te",
"O"
],
"chemical_system": "Cr-Mn-O-Te",
"density": 4.873679717532562,
"density_atomic": 0.08466414820973074,
"volume": 283.4729989906353,
"volume_molar": 7.112976256587265,
"formula_full": "Mn3 Cr3 Te2 O16",
"formula_reduced": "Mn3Cr3(TeO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -186.10537197,
"energy_per_atom": -7.754390498749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.11237197,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0013345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.316000Z",
"spacegroup": 8
},
{
"id": "mp-1210887",
"created_at": "2022-09-04T14:40:08.564636Z",
"structure_string": "Li4 Ga8\n1.0\n-4.889064 -4.889064 0.000000\n-4.889064 0.000000 -4.889064\n0.000000 -4.889064 -4.889064\nLi Ga\n4 8\ndirect\n0.875000 0.875000 0.875000 Li\n0.375000 0.875000 0.875000 Li\n0.875000 0.375000 0.875000 Li\n0.875000 0.875000 0.375000 Li\n0.600056 0.600056 0.600056 Ga\n0.199832 0.600056 0.600056 Ga\n0.600056 0.199832 0.600056 Ga\n0.550168 0.149944 0.149944 Ga\n0.149944 0.149944 0.149944 Ga\n0.600056 0.600056 0.199832 Ga\n0.149944 0.550168 0.149944 Ga\n0.149944 0.149944 0.550168 Ga\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Li",
"Ga"
],
"chemical_system": "Ga-Li",
"density": 4.160106381952032,
"density_atomic": 0.05134215377871085,
"volume": 233.72607334941662,
"volume_molar": 11.729427608268931,
"formula_full": "Li4 Ga8",
"formula_reduced": "LiGa2",
"formula_anonymous": "AB2",
"energy": -32.24071671,
"energy_per_atom": -2.6867263925000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.24071671,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.757000Z",
"spacegroup": 227
},
{
"id": "mp-1442954",
"created_at": "2022-09-04T14:40:08.702960Z",
"structure_string": "Cr4 S8\n1.0\n5.604801 -3.415233 0.000000\n5.604801 3.415233 0.000000\n3.523761 0.000000 5.537212\nCr S\n4 8\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.743236 0.254029 0.254029 S\n0.254029 0.743236 0.254029 S\n0.254029 0.254029 0.743236 S\n0.250777 0.250777 0.250777 S\n0.745971 0.256764 0.745971 S\n0.256764 0.745971 0.745971 S\n0.749223 0.749223 0.749223 S\n0.745971 0.745971 0.256764 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cr",
"S"
],
"chemical_system": "Cr-S",
"density": 3.6386245625218163,
"density_atomic": 0.05660822837210298,
"volume": 211.98331665001731,
"volume_molar": 10.6382780969838,
"formula_full": "Cr4 S8",
"formula_reduced": "CrS2",
"formula_anonymous": "AB2",
"energy": -81.78809964,
"energy_per_atom": -6.81567497,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.76409964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0498836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.576000Z",
"spacegroup": 166
},
{
"id": "mp-636215",
"created_at": "2022-09-04T14:40:08.533573Z",
"structure_string": "Fe4 C12 S4 O12\n1.0\n6.746141 0.000000 0.000000\n1.620994 7.745167 0.000000\n2.782175 0.779660 11.265202\nFe C S O\n4 12 4 12\ndirect\n0.787285 0.186152 0.761632 Fe\n0.212715 0.813848 0.238368 Fe\n0.360810 0.489985 0.280966 Fe\n0.639190 0.510015 0.719034 Fe\n0.450939 0.892666 0.178014 C\n0.957373 0.984785 0.725800 C\n0.156409 0.795237 0.096868 C\n0.843591 0.204763 0.903132 C\n0.628901 0.505692 0.223761 C\n0.549061 0.107334 0.821986 C\n0.332273 0.405033 0.150148 C\n0.610956 0.709386 0.629119 C\n0.389044 0.290614 0.370881 C\n0.042627 0.015215 0.274200 C\n0.667727 0.594967 0.849852 C\n0.371099 0.494308 0.776239 C\n0.966407 0.377395 0.643742 S\n0.033593 0.622605 0.356258 S\n0.737723 0.308673 0.582141 S\n0.262277 0.691327 0.417859 S\n0.603094 0.946503 0.140427 O\n0.120249 0.783246 0.006172 O\n0.068420 0.853752 0.705511 O\n0.411220 0.158976 0.425657 O\n0.588780 0.841024 0.574343 O\n0.198864 0.482977 0.813257 O\n0.396906 0.053497 0.859573 O\n0.801136 0.517023 0.186743 O\n0.683791 0.653156 0.933354 O\n0.879751 0.216754 0.993828 O\n0.931580 0.146248 0.294489 O\n0.316209 0.346844 0.066646 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Fe",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-O-S",
"density": 1.9402673914593032,
"density_atomic": 0.054365676214099344,
"volume": 588.6066766461195,
"volume_molar": 11.07710080949605,
"formula_full": "Fe4 C12 S4 O12",
"formula_reduced": "FeC3SO3",
"formula_anonymous": "ABC3D3",
"energy": -238.83238307,
"energy_per_atom": -7.4635119709375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.55238307,
"band_gap": 0.3394,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002561,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.135000Z",
"spacegroup": 2
},
{
"id": "mp-1016111",
"created_at": "2022-09-04T14:40:08.540479Z",
"structure_string": "Mn8 H8 O16\n1.0\n3.397443 -5.037761 -0.003307\n-0.002138 0.002084 6.101867\n-7.469560 -5.023485 0.003676\nMn H O\n8 8 16\ndirect\n0.218469 0.749886 0.750660 Mn\n0.780647 0.249933 0.249263 Mn\n0.718346 0.749424 0.749593 Mn\n0.280654 0.248374 0.250702 Mn\n0.999409 0.528543 0.500453 Mn\n0.499103 0.970672 0.999315 Mn\n0.000541 0.028554 0.499763 Mn\n0.498857 0.470495 0.000535 Mn\n0.044065 0.669763 0.239189 H\n0.454466 0.330361 0.738384 H\n0.573763 0.784247 0.489591 H\n0.923919 0.227269 0.987556 H\n0.970131 0.169826 0.762630 H\n0.542710 0.827441 0.260031 H\n0.427909 0.275915 0.510368 H\n0.072650 0.725240 0.011479 H\n0.970341 0.553156 0.721349 O\n0.528520 0.976362 0.220466 O\n0.974249 0.021726 0.721151 O\n0.528297 0.445458 0.221660 O\n0.195472 0.776265 0.528695 O\n0.774191 0.227001 0.027722 O\n0.724136 0.775463 0.528423 O\n0.303150 0.222296 0.028941 O\n0.028325 0.052961 0.278553 O\n0.469254 0.478164 0.779362 O\n0.028707 0.521557 0.279581 O\n0.470642 0.946133 0.778310 O\n0.276871 0.272371 0.472199 O\n0.694788 0.722657 0.970956 O\n0.804350 0.276288 0.470889 O\n0.223138 0.726211 0.972529 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Mn",
"H",
"O"
],
"chemical_system": "H-Mn-O",
"density": 3.5004522541053236,
"density_atomic": 0.09587932339668087,
"volume": 333.7528767032139,
"volume_molar": 6.280958758005246,
"formula_full": "Mn8 H8 O16",
"formula_reduced": "MnHO2",
"formula_anonymous": "ABC2",
"energy": -233.60655541,
"energy_per_atom": -7.3002048565625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.27055541,
"band_gap": 1.4247999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.004064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.893000Z",
"spacegroup": 19
},
{
"id": "mp-973684",
"created_at": "2022-09-04T14:40:08.574146Z",
"structure_string": "Lu2 Mg6\n1.0\n3.300019 -5.715801 0.000000\n3.300019 5.715801 0.000000\n0.000000 0.000000 5.167707\nLu Mg\n2 6\ndirect\n0.666667 0.333333 0.250000 Lu\n0.333333 0.666667 0.750000 Lu\n0.164327 0.328653 0.250000 Mg\n0.164327 0.835673 0.250000 Mg\n0.671347 0.835673 0.250000 Mg\n0.328653 0.164327 0.750000 Mg\n0.835673 0.164327 0.750000 Mg\n0.835673 0.671347 0.750000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Lu",
"Mg"
],
"chemical_system": "Lu-Mg",
"density": 4.222820941558158,
"density_atomic": 0.0410363352290641,
"volume": 194.94918236105005,
"volume_molar": 14.675142715314408,
"formula_full": "Lu2 Mg6",
"formula_reduced": "LuMg3",
"formula_anonymous": "AB3",
"energy": -18.83088354,
"energy_per_atom": -2.3538604425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.83088354,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0273677,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.666000Z",
"spacegroup": 194
},
{
"id": "mp-649950",
"created_at": "2022-09-04T14:40:08.581360Z",
"structure_string": "Ru2 C6 Br4 O6\n1.0\n3.751962 5.437930 0.000000\n-3.751962 5.437930 0.000000\n0.000000 2.694271 9.179471\nRu C Br O\n2 6 4 6\ndirect\n0.936603 0.936603 0.211294 Ru\n0.063397 0.063397 0.788706 Ru\n0.908930 0.278556 0.647752 C\n0.278556 0.908930 0.647752 C\n0.091070 0.721444 0.352248 C\n0.237772 0.237772 0.797607 C\n0.721444 0.091070 0.352248 C\n0.762228 0.762228 0.202393 C\n0.171038 0.171038 0.225534 Br\n0.762742 0.237258 0.000000 Br\n0.828962 0.828962 0.774466 Br\n0.237258 0.762742 0.000000 Br\n0.344389 0.344389 0.794457 O\n0.655611 0.655611 0.205543 O\n0.191260 0.590186 0.434596 O\n0.590186 0.191260 0.434596 O\n0.409814 0.808740 0.565404 O\n0.808740 0.409814 0.565404 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ru",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-O-Ru",
"density": 3.058039176448292,
"density_atomic": 0.04805436151834335,
"volume": 374.57578107928924,
"volume_molar": 12.531933771924582,
"formula_full": "Ru2 C6 Br4 O6",
"formula_reduced": "RuC3Br2O3",
"formula_anonymous": "AB2C3D3",
"energy": -128.89734374,
"energy_per_atom": -7.160963541111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.63934374,
"band_gap": 2.123,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.787000Z",
"spacegroup": 12
},
{
"id": "mp-1221859",
"created_at": "2022-09-04T14:40:08.602797Z",
"structure_string": "Mn2 In1 Cu4 Sn1\n1.0\n7.280327 -2.193359 0.000000\n7.280327 2.193359 0.000000\n6.619529 0.000000 3.741099\nMn In Cu Sn\n2 1 4 1\ndirect\n0.250177 0.250177 0.250177 Mn\n0.749823 0.749823 0.749823 Mn\n0.000000 0.000000 0.000000 In\n0.625065 0.625065 0.625065 Cu\n0.124955 0.124955 0.124955 Cu\n0.875045 0.875045 0.875045 Cu\n0.374935 0.374935 0.374935 Cu\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Mn",
"In",
"Cu",
"Sn"
],
"chemical_system": "Cu-In-Mn-Sn",
"density": 8.30541287510748,
"density_atomic": 0.0669576469251228,
"volume": 119.47851167688461,
"volume_molar": 8.993955188918784,
"formula_full": "Mn2 In1 Cu4 Sn1",
"formula_reduced": "Mn2InCu4Sn",
"formula_anonymous": "ABC2D4",
"energy": -40.84775444,
"energy_per_atom": -5.105969305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.84775444,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.5311603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.749000Z",
"spacegroup": 166
},
{
"id": "mp-1103414",
"created_at": "2022-09-04T14:40:08.613747Z",
"structure_string": "Zr4 Si4 Pd4\n1.0\n3.909530 0.000000 0.000000\n0.000000 6.678723 0.000000\n0.000000 0.000000 7.675770\nZr Si Pd\n4 4 4\ndirect\n0.250000 0.025832 0.320063 Zr\n0.250000 0.525832 0.179937 Zr\n0.750000 0.974168 0.679937 Zr\n0.750000 0.474168 0.820063 Zr\n0.250000 0.263102 0.622659 Si\n0.250000 0.763102 0.877341 Si\n0.750000 0.736898 0.377341 Si\n0.750000 0.236898 0.122659 Si\n0.250000 0.143728 0.938360 Pd\n0.250000 0.643728 0.561640 Pd\n0.750000 0.856272 0.061640 Pd\n0.750000 0.356272 0.438360 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Si",
"Pd"
],
"chemical_system": "Pd-Si-Zr",
"density": 7.48096243502643,
"density_atomic": 0.0598744189211915,
"volume": 200.4194815785145,
"volume_molar": 10.057952742600344,
"formula_full": "Zr4 Si4 Pd4",
"formula_reduced": "ZrSiPd",
"formula_anonymous": "ABC",
"energy": -88.40638933999999,
"energy_per_atom": -7.3671991116666655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.69038934,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.47e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.401000Z",
"spacegroup": 62
},
{
"id": "mp-1516994",
"created_at": "2022-09-04T14:40:08.626470Z",
"structure_string": "Sr2 Nd1 Sb1 O6\n1.0\n-0.000000 -4.286584 -4.286584\n4.286584 0.000000 -4.286584\n4.286584 -4.286584 -0.000000\nSr Nd Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 0.000000 -0.000000 Nd\n0.500000 0.500000 0.500000 Sb\n0.732764 0.267236 0.267236 O\n0.267236 0.732764 0.732764 O\n0.732764 0.267236 0.732764 O\n0.267236 0.732764 0.267236 O\n0.732764 0.732764 0.267236 O\n0.267236 0.267236 0.732764 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Nd",
"Sb",
"O"
],
"chemical_system": "Nd-O-Sb-Sr",
"density": 5.6630726492349615,
"density_atomic": 0.06347986413403174,
"volume": 157.5302678481785,
"volume_molar": 9.486694469422334,
"formula_full": "Sr2 Nd1 Sb1 O6",
"formula_reduced": "Sr2NdSbO6",
"formula_anonymous": "ABC2D6",
"energy": -71.43148162,
"energy_per_atom": -7.143148162,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.30948162,
"band_gap": 3.341600000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.699000Z",
"spacegroup": 225
},
{
"id": "mp-684841",
"created_at": "2022-09-04T14:40:08.633358Z",
"structure_string": "K2 Mg6 Al2 Si6 O20 F4\n1.0\n12.408060 0.000000 0.000000\n0.000000 5.947898 0.000000\n0.000000 0.341085 7.084907\nK Mg Al Si O F\n2 6 2 6 20 4\ndirect\n0.499027 0.273233 0.056686 K\n0.999027 0.726767 0.943314 K\n0.539648 0.638347 0.538704 Mg\n0.610688 0.102948 0.612929 Mg\n0.831084 0.958031 0.603478 Mg\n0.039648 0.361653 0.461296 Mg\n0.110688 0.897052 0.387071 Mg\n0.331084 0.041969 0.396522 Mg\n0.766586 0.028411 0.208151 Al\n0.266586 0.971589 0.791849 Al\n0.768502 0.534594 0.234909 Si\n0.665871 0.763467 0.917848 Si\n0.801396 0.465621 0.647761 Si\n0.165871 0.236533 0.082152 Si\n0.301396 0.534379 0.352239 Si\n0.268502 0.465406 0.765091 Si\n0.425595 0.484671 0.402228 O\n0.829198 0.299506 0.196635 O\n0.660630 0.559812 0.088651 O\n0.839588 0.764550 0.197555 O\n0.772907 0.219540 0.730954 O\n0.709385 0.991081 0.428788 O\n0.675028 0.996458 0.023946 O\n0.775566 0.691823 0.785057 O\n0.718909 0.520255 0.456227 O\n0.073493 0.188434 0.237863 O\n0.925595 0.515329 0.597772 O\n0.272907 0.780460 0.269046 O\n0.175028 0.003542 0.976054 O\n0.275566 0.308177 0.214943 O\n0.329198 0.700494 0.803365 O\n0.218909 0.479745 0.543773 O\n0.160630 0.440188 0.911349 O\n0.339588 0.235450 0.802445 O\n0.209385 0.008919 0.571212 O\n0.573493 0.811566 0.762137 O\n0.556013 0.369135 0.704984 F\n0.480885 0.974121 0.445729 F\n0.980885 0.025879 0.554271 F\n0.056013 0.630865 0.295016 F\n",
"nsites": 40,
"nelements": 6,
"elements": [
"K",
"Mg",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-F-K-Mg-O-Si",
"density": 2.675527121551909,
"density_atomic": 0.07649947247681654,
"volume": 522.8794226276809,
"volume_molar": 7.872133708928558,
"formula_full": "K2 Mg6 Al2 Si6 O20 F4",
"formula_reduced": "KMg3AlSi3(O5F)2",
"formula_anonymous": "ABC2D3E3F10",
"energy": -283.0409058,
"energy_per_atom": -7.076022645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.4529058,
"band_gap": 3.7647,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.410000Z",
"spacegroup": 4
},
{
"id": "mp-569786",
"created_at": "2022-09-04T14:40:07.904680Z",
"structure_string": "Er8 Pb4 Se16\n1.0\n4.112409 0.000000 0.000000\n0.000000 12.567483 0.000000\n0.000000 0.000000 14.943412\nEr Pb Se\n8 4 16\ndirect\n0.250000 0.439134 0.610393 Er\n0.750000 0.081511 0.596568 Er\n0.250000 0.918489 0.403432 Er\n0.250000 0.939134 0.889607 Er\n0.750000 0.581511 0.903432 Er\n0.250000 0.418489 0.096568 Er\n0.750000 0.560866 0.389607 Er\n0.750000 0.060866 0.110393 Er\n0.750000 0.236176 0.329721 Pb\n0.250000 0.763824 0.670279 Pb\n0.750000 0.736176 0.170279 Pb\n0.250000 0.263824 0.829721 Pb\n0.250000 0.130408 0.469886 Se\n0.250000 0.023535 0.714071 Se\n0.750000 0.589537 0.576879 Se\n0.750000 0.369592 0.969886 Se\n0.750000 0.869592 0.530114 Se\n0.250000 0.207174 0.169762 Se\n0.750000 0.976465 0.285929 Se\n0.250000 0.410463 0.423121 Se\n0.750000 0.089537 0.923121 Se\n0.750000 0.476465 0.214071 Se\n0.250000 0.523535 0.785929 Se\n0.750000 0.292826 0.669762 Se\n0.250000 0.910463 0.076879 Se\n0.250000 0.630408 0.030114 Se\n0.750000 0.792826 0.830238 Se\n0.250000 0.707174 0.330238 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Er",
"Pb",
"Se"
],
"chemical_system": "Er-Pb-Se",
"density": 7.375274921567588,
"density_atomic": 0.0362546447187348,
"volume": 772.3148362706429,
"volume_molar": 16.610673768064874,
"formula_full": "Er8 Pb4 Se16",
"formula_reduced": "Er2PbSe4",
"formula_anonymous": "AB2C4",
"energy": -156.14656503,
"energy_per_atom": -5.576663036785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.59456503,
"band_gap": 1.8036000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009794,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.589000Z",
"spacegroup": 62
}
]
}