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=-nelements&page=11534",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=11532",
"results": [
{
"id": "mp-1648",
"created_at": "2022-09-04T14:39:22.150775Z",
"structure_string": "Al12 Re1\n1.0\n-3.768362 3.768362 3.768362\n3.768362 -3.768362 3.768362\n3.768362 3.768362 -3.768362\nAl Re\n12 1\ndirect\n0.691745 0.879718 0.187973 Al\n0.812027 0.308255 0.120282 Al\n0.503771 0.812027 0.691745 Al\n0.812027 0.691745 0.503771 Al\n0.496229 0.187973 0.308255 Al\n0.187973 0.691745 0.879718 Al\n0.879718 0.187973 0.691745 Al\n0.120282 0.812027 0.308255 Al\n0.187973 0.308255 0.496229 Al\n0.691745 0.503771 0.812027 Al\n0.308255 0.496229 0.187973 Al\n0.308255 0.120282 0.812027 Al\n0.000000 0.000000 0.000000 Re\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Al",
"Re"
],
"chemical_system": "Al-Re",
"density": 3.956298541354384,
"density_atomic": 0.06073310900346467,
"volume": 214.0512846009313,
"volume_molar": 9.915745890197144,
"formula_full": "Al12 Re1",
"formula_reduced": "Al12Re",
"formula_anonymous": "AB12",
"energy": -59.255638,
"energy_per_atom": -4.558126,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.255638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.746000Z",
"spacegroup": 204
},
{
"id": "mp-1785",
"created_at": "2022-09-04T14:39:25.516876Z",
"structure_string": "Pr1 Sb1\n1.0\n0.000000 3.224136 3.224136\n3.224136 0.000000 3.224136\n3.224136 3.224136 0.000000\nPr Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pr",
"Sb"
],
"chemical_system": "Pr-Sb",
"density": 6.507072294473764,
"density_atomic": 0.029837328887938195,
"volume": 67.03012885340766,
"volume_molar": 20.18324355580792,
"formula_full": "Pr1 Sb1",
"formula_reduced": "PrSb",
"formula_anonymous": "AB",
"energy": -11.47235428,
"energy_per_atom": -5.73617714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.28035428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002409,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.032000Z",
"spacegroup": 225
},
{
"id": "mp-1214894",
"created_at": "2022-09-04T14:39:30.220255Z",
"structure_string": "Al11 Cr4\n1.0\n5.085147 0.081105 0.367845\n0.770234 4.902123 1.372754\n-0.585450 0.138211 8.939273\nAl Cr\n11 4\ndirect\n0.183703 0.278246 0.369746 Al\n0.816297 0.721754 0.630254 Al\n0.849938 0.465683 0.125125 Al\n0.150062 0.534317 0.874875 Al\n0.000000 0.000000 0.000000 Al\n0.483704 0.102472 0.123760 Al\n0.516296 0.897528 0.876240 Al\n0.424753 0.329313 0.627687 Al\n0.575247 0.670687 0.372313 Al\n0.056746 0.828639 0.316903 Al\n0.943254 0.171361 0.683097 Al\n0.699084 0.145014 0.400047 Cr\n0.300916 0.854986 0.599953 Cr\n0.342277 0.602602 0.133648 Cr\n0.657723 0.397398 0.866352 Cr\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Al",
"Cr"
],
"chemical_system": "Al-Cr",
"density": 3.769861958391592,
"density_atomic": 0.0674627950579562,
"volume": 222.3447751773958,
"volume_molar": 8.926610222458876,
"formula_full": "Al11 Cr4",
"formula_reduced": "Al11Cr4",
"formula_anonymous": "A4B11",
"energy": -81.86987199,
"energy_per_atom": -5.457991465999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.86987199,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9693515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.778000Z",
"spacegroup": 2
},
{
"id": "mp-567586",
"created_at": "2022-09-04T14:39:24.524977Z",
"structure_string": "Nd34 Au72\n1.0\n16.125134 0.000000 0.000000\n0.000000 16.125134 0.000000\n0.000000 0.000000 9.465407\nNd Au\n34 72\ndirect\n0.246651 0.500000 0.117113 Nd\n0.670205 0.829795 0.386759 Nd\n0.158802 0.000000 0.413041 Nd\n0.000000 0.500000 0.703776 Nd\n0.670205 0.170205 0.386759 Nd\n0.746651 0.000000 0.882887 Nd\n0.500000 0.658802 0.413041 Nd\n0.841198 0.000000 0.413041 Nd\n0.500000 0.753349 0.882887 Nd\n0.500000 0.000000 0.296224 Nd\n0.000000 0.500000 0.212732 Nd\n0.000000 0.746651 0.117113 Nd\n0.829795 0.670205 0.613241 Nd\n0.000000 0.253349 0.117113 Nd\n0.329795 0.170205 0.386759 Nd\n0.329795 0.829795 0.386759 Nd\n0.000000 0.000000 0.000000 Nd\n0.753349 0.500000 0.117113 Nd\n0.829795 0.329795 0.613241 Nd\n0.500000 0.246651 0.882887 Nd\n0.750000 0.750000 0.000000 Nd\n0.658802 0.500000 0.586959 Nd\n0.500000 0.341198 0.413041 Nd\n0.170205 0.670205 0.613241 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.158802 0.586959 Nd\n0.170205 0.329795 0.613241 Nd\n0.750000 0.250000 0.000000 Nd\n0.500000 0.000000 0.787268 Nd\n0.341198 0.500000 0.586959 Nd\n0.250000 0.750000 0.000000 Nd\n0.250000 0.250000 0.000000 Nd\n0.000000 0.841198 0.586959 Nd\n0.253349 0.000000 0.882887 Nd\n0.103695 0.396305 0.968595 Au\n0.799182 0.862271 0.632519 Au\n0.403844 0.338216 0.125776 Au\n0.096156 0.838216 0.874224 Au\n0.299182 0.637729 0.367481 Au\n0.308326 0.000000 0.225349 Au\n0.000000 0.691674 0.774651 Au\n0.000000 0.649062 0.464940 Au\n0.500000 0.808326 0.225349 Au\n0.838216 0.096156 0.125776 Au\n0.338216 0.596156 0.874224 Au\n0.200818 0.862271 0.632519 Au\n0.338216 0.403844 0.874224 Au\n0.403844 0.661784 0.125776 Au\n0.103695 0.603695 0.968595 Au\n0.088297 0.000000 0.710662 Au\n0.000000 0.350938 0.464940 Au\n0.596156 0.661784 0.125776 Au\n0.661784 0.403844 0.874224 Au\n0.661784 0.596156 0.874224 Au\n0.903844 0.838216 0.874224 Au\n0.000000 0.308326 0.774651 Au\n0.903844 0.161784 0.874224 Au\n0.911703 0.000000 0.710662 Au\n0.137729 0.200818 0.367481 Au\n0.896305 0.603695 0.968595 Au\n0.161784 0.903844 0.125776 Au\n0.862271 0.799182 0.367481 Au\n0.700818 0.637729 0.367481 Au\n0.596156 0.338216 0.125776 Au\n0.691674 0.000000 0.225349 Au\n0.500000 0.411703 0.710662 Au\n0.200818 0.137729 0.632519 Au\n0.838216 0.903844 0.125776 Au\n0.299182 0.362271 0.367481 Au\n0.500000 0.191674 0.225349 Au\n0.603695 0.103695 0.031405 Au\n0.637729 0.700818 0.632519 Au\n0.411703 0.500000 0.289338 Au\n0.637729 0.299182 0.632519 Au\n0.096156 0.161784 0.874224 Au\n0.799182 0.137729 0.632519 Au\n0.362795 0.137205 0.744193 Au\n0.808326 0.500000 0.774651 Au\n0.896305 0.396305 0.968595 Au\n0.000000 0.911703 0.289338 Au\n0.603695 0.896305 0.031405 Au\n0.500000 0.850938 0.535060 Au\n0.362795 0.862795 0.744193 Au\n0.350938 0.000000 0.535060 Au\n0.362271 0.700818 0.632519 Au\n0.149062 0.500000 0.464940 Au\n0.588297 0.500000 0.289338 Au\n0.862271 0.200818 0.367481 Au\n0.500000 0.588297 0.710662 Au\n0.850938 0.500000 0.464940 Au\n0.137205 0.637205 0.255807 Au\n0.649062 0.000000 0.535060 Au\n0.637205 0.862795 0.744193 Au\n0.396305 0.896305 0.031405 Au\n0.137729 0.799182 0.367481 Au\n0.862795 0.362795 0.255807 Au\n0.191674 0.500000 0.774651 Au\n0.161784 0.096156 0.125776 Au\n0.637205 0.137205 0.744193 Au\n0.000000 0.088297 0.289338 Au\n0.137205 0.362795 0.255807 Au\n0.362271 0.299182 0.632519 Au\n0.862795 0.637205 0.255807 Au\n0.396305 0.103695 0.031405 Au\n0.500000 0.149062 0.535060 Au\n0.700818 0.362271 0.367481 Au\n",
"nsites": 106,
"nelements": 2,
"elements": [
"Nd",
"Au"
],
"chemical_system": "Au-Nd",
"density": 12.876978948903098,
"density_atomic": 0.043068516019147476,
"volume": 2461.1946219106862,
"volume_molar": 13.982698538585975,
"formula_full": "Nd34 Au72",
"formula_reduced": "Nd17Au36",
"formula_anonymous": "A17B36",
"energy": -479.19421174,
"energy_per_atom": -4.520700110754717,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -479.19421174,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1964164,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.542000Z",
"spacegroup": 129
},
{
"id": "mp-1104504",
"created_at": "2022-09-04T14:39:29.822696Z",
"structure_string": "Nb6 Te8\n1.0\n5.945196 -10.297381 0.000000\n5.945196 10.297381 0.000000\n0.000000 0.000000 3.608874\nNb Te\n6 8\ndirect\n0.399714 0.925792 0.750000 Nb\n0.074208 0.473922 0.750000 Nb\n0.526078 0.600286 0.750000 Nb\n0.600286 0.074208 0.250000 Nb\n0.925792 0.526078 0.250000 Nb\n0.473922 0.399714 0.250000 Nb\n0.333333 0.666667 0.750000 Te\n0.666667 0.333333 0.250000 Te\n0.075690 0.720403 0.750000 Te\n0.279597 0.355287 0.750000 Te\n0.644713 0.924310 0.750000 Te\n0.924310 0.279597 0.250000 Te\n0.720403 0.644713 0.250000 Te\n0.355287 0.075690 0.250000 Te\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Nb",
"Te"
],
"chemical_system": "Nb-Te",
"density": 5.930987334677184,
"density_atomic": 0.031683515383092144,
"volume": 441.8701596310578,
"volume_molar": 19.00717356387071,
"formula_full": "Nb6 Te8",
"formula_reduced": "Nb3Te4",
"formula_anonymous": "A3B4",
"energy": -91.47966236,
"energy_per_atom": -6.534261597142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.10366236,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003275,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.318000Z",
"spacegroup": 176
},
{
"id": "mp-21165",
"created_at": "2022-09-04T14:39:22.280639Z",
"structure_string": "Pd8 Se8\n1.0\n6.844958 0.000000 0.000000\n0.000000 6.844958 0.000000\n0.000000 0.000000 7.032186\nPd Se\n8 8\ndirect\n0.529927 0.739029 0.000000 Pd\n0.260971 0.529927 0.500000 Pd\n0.739029 0.470073 0.500000 Pd\n0.470073 0.260971 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.750000 Pd\n0.000000 0.000000 0.250000 Pd\n0.194315 0.307385 0.771891 Se\n0.692615 0.194315 0.271891 Se\n0.307385 0.805685 0.271891 Se\n0.805685 0.692615 0.771891 Se\n0.805685 0.692615 0.228109 Se\n0.307385 0.805685 0.728109 Se\n0.692615 0.194315 0.728109 Se\n0.194315 0.307385 0.228109 Se\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Pd",
"Se"
],
"chemical_system": "Pd-Se",
"density": 7.4742916066018665,
"density_atomic": 0.048561048820582486,
"volume": 329.4821752947485,
"volume_molar": 12.401175234599812,
"formula_full": "Pd8 Se8",
"formula_reduced": "PdSe",
"formula_anonymous": "AB",
"energy": -78.3791473,
"energy_per_atom": -4.89869670625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.6031473,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004622,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.302000Z",
"spacegroup": 84
},
{
"id": "mp-380",
"created_at": "2022-09-04T14:39:30.308843Z",
"structure_string": "Zn2 Se2\n1.0\n2.026764 -3.510457 0.000000\n2.026764 3.510457 0.000000\n0.000000 0.000000 6.662417\nZn Se\n2 2\ndirect\n0.333333 0.666667 0.000584 Zn\n0.666667 0.333333 0.500584 Zn\n0.333333 0.666667 0.374416 Se\n0.666667 0.333333 0.874416 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zn",
"Se"
],
"chemical_system": "Se-Zn",
"density": 5.057366119356245,
"density_atomic": 0.04219211971564985,
"volume": 94.80443331498049,
"volume_molar": 14.273141052371148,
"formula_full": "Zn2 Se2",
"formula_reduced": "ZnSe",
"formula_anonymous": "AB",
"energy": -13.29664958,
"energy_per_atom": -3.324162395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.35264958,
"band_gap": 1.2004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001447,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.189000Z",
"spacegroup": 186
},
{
"id": "mp-21162",
"created_at": "2022-09-04T14:39:24.612237Z",
"structure_string": "Sr1 Pb3\n1.0\n5.051975 0.000000 0.000000\n0.000000 5.051975 0.000000\n0.000000 0.000000 5.051975\nSr Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sr",
"Pb"
],
"chemical_system": "Pb-Sr",
"density": 9.133694752070644,
"density_atomic": 0.031022472843321436,
"volume": 128.93878641467248,
"volume_molar": 19.412188030318333,
"formula_full": "Sr1 Pb3",
"formula_reduced": "SrPb3",
"formula_anonymous": "AB3",
"energy": -14.11951311,
"energy_per_atom": -3.5298782775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.11951311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.444000Z",
"spacegroup": 221
},
{
"id": "mp-29179",
"created_at": "2022-09-04T14:39:21.449427Z",
"structure_string": "Sn8 Cl16\n1.0\n4.342861 0.000000 0.000000\n0.000000 9.962788 0.000000\n0.000000 0.023833 16.313694\nSn Cl\n8 16\ndirect\n0.727995 0.556470 0.612483 Sn\n0.227995 0.443530 0.887517 Sn\n0.272005 0.443530 0.387517 Sn\n0.772005 0.556470 0.112483 Sn\n0.238936 0.056474 0.637556 Sn\n0.738936 0.943526 0.862444 Sn\n0.761064 0.943526 0.362444 Sn\n0.261064 0.056474 0.137556 Sn\n0.250288 0.856323 0.242841 Cl\n0.750288 0.143677 0.257159 Cl\n0.749712 0.143677 0.757159 Cl\n0.249712 0.856323 0.742841 Cl\n0.745546 0.356237 0.507496 Cl\n0.245546 0.643763 0.992504 Cl\n0.254454 0.643763 0.492504 Cl\n0.754454 0.356237 0.007496 Cl\n0.256141 0.418660 0.176559 Cl\n0.756141 0.581340 0.323441 Cl\n0.743859 0.581340 0.823441 Cl\n0.243859 0.418660 0.676559 Cl\n0.751458 0.918934 0.073636 Cl\n0.251458 0.081066 0.426364 Cl\n0.248542 0.081066 0.926364 Cl\n0.748542 0.918934 0.573636 Cl\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Sn",
"Cl"
],
"chemical_system": "Cl-Sn",
"density": 3.5686580446526364,
"density_atomic": 0.034001815896282005,
"volume": 705.8446546857613,
"volume_molar": 17.711232771713533,
"formula_full": "Sn8 Cl16",
"formula_reduced": "SnCl2",
"formula_anonymous": "AB2",
"energy": -95.29398033,
"energy_per_atom": -3.9705825137499997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.46998033,
"band_gap": 3.1002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.243000Z",
"spacegroup": 14
},
{
"id": "mp-1918",
"created_at": "2022-09-04T14:39:29.465463Z",
"structure_string": "Fe1 Rh1\n1.0\n3.018914 0.000000 0.000000\n0.000000 3.018914 0.000000\n0.000000 0.000000 3.018914\nFe Rh\n1 1\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Fe",
"Rh"
],
"chemical_system": "Fe-Rh",
"density": 9.581025035928677,
"density_atomic": 0.07269051928829938,
"volume": 27.51390442084694,
"volume_molar": 8.284630263976329,
"formula_full": "Fe1 Rh1",
"formula_reduced": "FeRh",
"formula_anonymous": "AB",
"energy": -15.91700211,
"energy_per_atom": -7.958501055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.91700211,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2563326,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.939000Z",
"spacegroup": 221
},
{
"id": "mp-1244997",
"created_at": "2022-09-04T14:39:24.566636Z",
"structure_string": "Al40 O60\n1.0\n10.407909 -0.090054 -0.097592\n-0.088275 10.310454 -0.298999\n-0.099726 -0.312462 10.477937\nAl O\n40 60\ndirect\n0.254051 0.439152 0.284411 Al\n0.227290 0.035629 0.403343 Al\n0.492443 0.723548 0.638067 Al\n0.547437 0.865458 0.916231 Al\n0.256089 0.897668 0.603693 Al\n0.067262 0.287149 0.812391 Al\n0.628973 0.138571 0.761222 Al\n0.236002 0.941328 0.931796 Al\n0.463741 0.594484 0.857301 Al\n0.755444 0.613731 0.511078 Al\n0.496485 0.924853 0.427827 Al\n0.758616 0.327868 0.299665 Al\n0.816034 0.862312 0.396801 Al\n0.343709 0.702538 0.235598 Al\n0.149273 0.656860 0.475982 Al\n0.218252 0.155330 0.147490 Al\n0.797474 0.385890 0.054360 Al\n0.662114 0.395661 0.569854 Al\n0.687094 0.102052 0.506146 Al\n0.489641 0.247675 0.393149 Al\n0.965373 0.069518 0.332098 Al\n0.965719 0.080811 0.014662 Al\n0.706398 0.911080 0.141389 Al\n0.406205 0.967095 0.143379 Al\n0.110233 0.336841 0.562749 Al\n0.035023 0.290751 0.261465 Al\n0.910910 0.064177 0.643387 Al\n0.497539 0.438377 0.137569 Al\n0.477484 0.542285 0.416147 Al\n0.639090 0.664760 0.145326 Al\n0.246850 0.456740 0.002123 Al\n0.740480 0.565735 0.818013 Al\n0.213237 0.609730 0.731288 Al\n0.927374 0.578765 0.214108 Al\n0.301248 0.140730 0.714815 Al\n0.982674 0.587011 0.928579 Al\n0.503247 0.328851 0.871495 Al\n0.071136 0.785837 0.209829 Al\n0.691203 0.119566 0.013890 Al\n0.984916 0.820105 0.824644 Al\n0.958426 0.899613 0.282662 O\n0.303430 0.070223 0.033473 O\n0.742189 0.042801 0.671042 O\n0.583822 0.653168 0.510387 O\n0.395984 0.354988 0.002946 O\n0.265348 0.068512 0.565020 O\n0.209817 0.288021 0.708668 O\n0.754117 0.526832 0.652345 O\n0.818002 0.991963 0.052999 O\n0.561945 0.735103 0.797282 O\n0.455904 0.197906 0.760323 O\n0.103626 0.148750 0.401564 O\n0.984140 0.935686 0.710518 O\n0.501602 0.398223 0.501350 O\n0.580940 0.034859 0.133904 O\n0.731655 0.792176 0.252543 O\n0.662901 0.935409 0.439989 O\n0.771697 0.563137 0.144951 O\n0.089672 0.680901 0.833360 O\n0.413714 0.360577 0.281663 O\n0.840996 0.468856 0.914590 O\n0.272231 0.976751 0.772267 O\n0.299968 0.559973 0.884025 O\n0.843035 0.217863 0.031863 O\n0.201198 0.868807 0.430173 O\n0.186951 0.743746 0.624092 O\n0.429665 0.859849 0.569371 O\n0.181989 0.323234 0.160901 O\n0.089356 0.433525 0.920215 O\n0.383637 0.607474 0.683347 O\n0.656920 0.220170 0.377994 O\n0.575485 0.470749 0.805038 O\n0.307879 0.598855 0.391024 O\n0.066824 0.159611 0.908133 O\n0.634696 0.792933 0.036027 O\n0.230214 0.811755 0.172649 O\n0.532499 0.569320 0.026473 O\n0.126211 0.511483 0.600501 O\n0.051314 0.114024 0.168415 O\n0.283512 0.546088 0.153810 O\n0.390323 0.859583 0.982433 O\n0.888058 0.220424 0.316053 O\n0.004042 0.661844 0.091165 O\n0.645594 0.250498 0.909626 O\n0.051030 0.649337 0.326871 O\n0.448732 0.850062 0.272921 O\n0.747344 0.458433 0.422301 O\n0.484884 0.096163 0.465710 O\n0.927671 0.408046 0.196021 O\n0.860344 0.735301 0.487472 O\n0.131185 0.383466 0.390853 O\n0.854661 0.700184 0.853192 O\n0.517050 0.592411 0.257805 O\n0.873591 0.033606 0.472291 O\n0.653833 0.348893 0.156621 O\n0.063845 0.916281 0.961971 O\n0.979826 0.241794 0.656221 O\n0.668863 0.245158 0.627954 O\n0.318465 0.083212 0.268116 O\n0.612441 0.014578 0.878972 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.014713997579264,
"density_atomic": 0.08902905372216453,
"volume": 1123.2288317033315,
"volume_molar": 6.764242130207813,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -762.26904228,
"energy_per_atom": -7.6226904228,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -721.04904228,
"band_gap": 3.4465,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0076546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.785000Z",
"spacegroup": 1
},
{
"id": "mp-1209933",
"created_at": "2022-09-04T14:39:24.535066Z",
"structure_string": "Nd9 Ga4\n1.0\n-6.029968 6.029968 2.601887\n6.029968 -6.029968 2.601887\n6.029968 6.029968 -2.601887\nNd Ga\n9 4\ndirect\n0.903742 0.373862 0.277605 Nd\n0.096258 0.626138 0.722395 Nd\n0.373862 0.096258 0.470120 Nd\n0.626138 0.903742 0.529880 Nd\n0.000000 0.000000 0.000000 Nd\n0.611255 0.315838 0.927093 Nd\n0.388745 0.684162 0.072907 Nd\n0.315838 0.388745 0.704583 Nd\n0.684162 0.611255 0.295417 Nd\n0.767274 0.113372 0.880647 Ga\n0.232726 0.886628 0.119353 Ga\n0.113372 0.232726 0.346098 Ga\n0.886628 0.767274 0.653902 Ga\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Nd",
"Ga"
],
"chemical_system": "Ga-Nd",
"density": 6.920247553646604,
"density_atomic": 0.03435301942175022,
"volume": 378.42379560293324,
"volume_molar": 17.530164338879484,
"formula_full": "Nd9 Ga4",
"formula_reduced": "Nd9Ga4",
"formula_anonymous": "A4B9",
"energy": -59.77938537,
"energy_per_atom": -4.598414259230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.77938537,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0126812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.863000Z",
"spacegroup": 87
}
]
}