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=-formation_energy_per_atom&page=4",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=2",
"results": [
{
"id": "mp-583509",
"created_at": "2022-09-04T14:46:54.424001Z",
"structure_string": "Ba20 Fe36 S72\n1.0\n7.871950 0.000000 0.000000\n0.000000 7.871950 0.000000\n0.000000 0.000000 48.315859\nBa Fe S\n20 36 72\ndirect\n0.750000 0.750000 0.773658 Ba\n0.750000 0.750000 0.873496 Ba\n0.250000 0.250000 0.126504 Ba\n0.750000 0.750000 0.467672 Ba\n0.250000 0.250000 0.431255 Ba\n0.750000 0.750000 0.273658 Ba\n0.250000 0.250000 0.626504 Ba\n0.750000 0.750000 0.373496 Ba\n0.250000 0.250000 0.032328 Ba\n0.250000 0.250000 0.726342 Ba\n0.250000 0.250000 0.532328 Ba\n0.250000 0.250000 0.226342 Ba\n0.750000 0.750000 0.672063 Ba\n0.250000 0.250000 0.931255 Ba\n0.750000 0.750000 0.068745 Ba\n0.250000 0.250000 0.327937 Ba\n0.750000 0.750000 0.172063 Ba\n0.750000 0.750000 0.967672 Ba\n0.750000 0.750000 0.568745 Ba\n0.250000 0.250000 0.827937 Ba\n0.250000 0.750000 0.391325 Fe\n0.250000 0.750000 0.445304 Fe\n0.750000 0.250000 0.554696 Fe\n0.750000 0.250000 0.780118 Fe\n0.750000 0.250000 0.108675 Fe\n0.750000 0.250000 0.608675 Fe\n0.250000 0.750000 0.336325 Fe\n0.750000 0.250000 0.219882 Fe\n0.750000 0.250000 0.445304 Fe\n0.250000 0.750000 0.554696 Fe\n0.750000 0.250000 0.891325 Fe\n0.250000 0.750000 0.891325 Fe\n0.250000 0.750000 0.945304 Fe\n0.750000 0.250000 0.163675 Fe\n0.250000 0.750000 0.836325 Fe\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.391325 Fe\n0.250000 0.750000 0.108675 Fe\n0.750000 0.250000 0.663675 Fe\n0.250000 0.750000 0.608675 Fe\n0.750000 0.250000 0.945304 Fe\n0.250000 0.750000 0.163675 Fe\n0.750000 0.250000 0.280118 Fe\n0.750000 0.250000 0.719882 Fe\n0.750000 0.250000 0.336325 Fe\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.280118 Fe\n0.250000 0.750000 0.000000 Fe\n0.750000 0.250000 0.054696 Fe\n0.250000 0.750000 0.663675 Fe\n0.250000 0.750000 0.054696 Fe\n0.250000 0.750000 0.780118 Fe\n0.250000 0.750000 0.719882 Fe\n0.250000 0.750000 0.219882 Fe\n0.750000 0.250000 0.000000 Fe\n0.750000 0.250000 0.836325 Fe\n0.437487 0.865594 0.917898 S\n0.596743 0.403257 0.250000 S\n0.607550 0.079534 0.308086 S\n0.865594 0.062513 0.917898 S\n0.579534 0.107550 0.191914 S\n0.562513 0.134406 0.082102 S\n0.622722 0.072555 0.635561 S\n0.563311 0.377158 0.472751 S\n0.877158 0.436689 0.527249 S\n0.122722 0.572555 0.364439 S\n0.436689 0.877158 0.027249 S\n0.377278 0.572555 0.864439 S\n0.877278 0.072555 0.135561 S\n0.622722 0.427445 0.135561 S\n0.096743 0.596743 0.250000 S\n0.920466 0.107550 0.691914 S\n0.377278 0.927445 0.364439 S\n0.392450 0.579534 0.191914 S\n0.572555 0.122722 0.864439 S\n0.634406 0.062513 0.417898 S\n0.122842 0.563311 0.472751 S\n0.063311 0.877158 0.527249 S\n0.607550 0.420466 0.808086 S\n0.392450 0.920466 0.691914 S\n0.634406 0.437487 0.917898 S\n0.134406 0.937487 0.082102 S\n0.079534 0.607550 0.808086 S\n0.562513 0.365594 0.582102 S\n0.062513 0.865594 0.417898 S\n0.596743 0.096743 0.750000 S\n0.365594 0.937487 0.582102 S\n0.122722 0.927445 0.864439 S\n0.079534 0.892450 0.308086 S\n0.420466 0.607550 0.308086 S\n0.096743 0.903257 0.750000 S\n0.920466 0.392450 0.191914 S\n0.927445 0.377278 0.864439 S\n0.072555 0.877278 0.635561 S\n0.937487 0.134406 0.582102 S\n0.572555 0.377278 0.364439 S\n0.563311 0.122842 0.972751 S\n0.134406 0.562513 0.582102 S\n0.579534 0.392450 0.691914 S\n0.877158 0.063311 0.027249 S\n0.937487 0.365594 0.082102 S\n0.427445 0.622722 0.635561 S\n0.403257 0.903257 0.250000 S\n0.892450 0.079534 0.808086 S\n0.427445 0.877278 0.135561 S\n0.122842 0.936689 0.972751 S\n0.865594 0.437487 0.417898 S\n0.377158 0.936689 0.472751 S\n0.892450 0.420466 0.308086 S\n0.377158 0.563311 0.972751 S\n0.903257 0.096743 0.250000 S\n0.927445 0.122722 0.364439 S\n0.062513 0.634406 0.917898 S\n0.436689 0.622842 0.527249 S\n0.936689 0.122842 0.472751 S\n0.622842 0.063311 0.527249 S\n0.622842 0.436689 0.027249 S\n0.365594 0.562513 0.082102 S\n0.420466 0.892450 0.808086 S\n0.936689 0.377158 0.972751 S\n0.072555 0.622722 0.135561 S\n0.903257 0.403257 0.750000 S\n0.403257 0.596743 0.750000 S\n0.063311 0.622842 0.027249 S\n0.437487 0.634406 0.417898 S\n0.877278 0.427445 0.635561 S\n0.107550 0.920466 0.191914 S\n0.107550 0.579534 0.691914 S\n",
"nsites": 128,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"S"
],
"chemical_system": "Ba-Fe-S",
"density": 3.918738145520606,
"density_atomic": 0.04275191869984764,
"volume": 2994.017669678441,
"volume_molar": 14.086246753695903,
"formula_full": "Ba20 Fe36 S72",
"formula_reduced": "Ba5(FeS2)9",
"formula_anonymous": "A5B9C18",
"energy": -796.10364356,
"energy_per_atom": -6.2195597153125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -759.88764356,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.5830314,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.491000Z",
"spacegroup": 130
},
{
"id": "mp-1032202",
"created_at": "2022-09-04T14:46:54.426680Z",
"structure_string": "Mg6 V1 Cu1 O8\n1.0\n8.641963 0.000000 0.000000\n0.000000 4.234792 0.000000\n0.000000 0.000000 4.234792\nMg V Cu O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251942 -0.000000 0.500000 Mg\n0.748058 0.000000 0.500000 Mg\n0.251942 0.500000 -0.000000 Mg\n0.748058 0.500000 0.000000 Mg\n-0.000000 0.500000 0.500000 V\n-0.000000 0.000000 -0.000000 Cu\n0.260821 0.000000 0.000000 O\n0.739179 -0.000000 -0.000000 O\n0.249009 0.500000 0.500000 O\n0.750991 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"V",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O-V",
"density": 4.160582342294201,
"density_atomic": 0.10323891036280756,
"volume": 154.980326155826,
"volume_molar": 5.833208369631837,
"formula_full": "Mg6 V1 Cu1 O8",
"formula_reduced": "Mg6VCuO8",
"formula_anonymous": "ABC6D8",
"energy": -104.89325425,
"energy_per_atom": -6.555828390625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.69725425,
"band_gap": 3.3604000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.2211115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.344000Z",
"spacegroup": 123
},
{
"id": "mp-1217693",
"created_at": "2022-09-04T14:46:54.433718Z",
"structure_string": "Tb2 Co3 Ni1\n1.0\n4.517185 -2.499759 0.000000\n4.517185 2.499759 0.000000\n3.133846 0.000000 4.102774\nTb Co Ni\n2 3 1\ndirect\n0.121751 0.121751 0.121751 Tb\n0.878249 0.878249 0.878249 Tb\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tb",
"Co",
"Ni"
],
"chemical_system": "Co-Ni-Tb",
"density": 9.916774712111547,
"density_atomic": 0.06475564627309217,
"volume": 92.65601295516947,
"volume_molar": 9.299792537940236,
"formula_full": "Tb2 Co3 Ni1",
"formula_reduced": "Tb2Co3Ni",
"formula_anonymous": "AB2C3",
"energy": -37.86053437,
"energy_per_atom": -6.310089061666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.86053437,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8852756,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.672000Z",
"spacegroup": 166
},
{
"id": "mp-705485",
"created_at": "2022-09-04T14:46:55.386728Z",
"structure_string": "Na1 Ca5 Sc1 Zn5 Si12 O36\n1.0\n4.506050 4.993094 0.000000\n-4.506050 4.993094 0.000000\n0.000000 4.390588 15.353461\nNa Ca Sc Zn Si O\n1 5 1 5 12 36\ndirect\n0.698777 0.301223 0.000000 Na\n0.303154 0.697278 0.831150 Ca\n0.699315 0.296807 0.664804 Ca\n0.298946 0.701054 0.500000 Ca\n0.703193 0.300685 0.335196 Ca\n0.302722 0.696846 0.168850 Ca\n0.084413 0.915587 0.000000 Sc\n0.893849 0.104154 0.832538 Zn\n0.094115 0.904490 0.667786 Zn\n0.908784 0.091216 0.500000 Zn\n0.095510 0.905885 0.332214 Zn\n0.895846 0.106151 0.167462 Zn\n0.809311 0.617218 0.829526 Si\n0.377967 0.198895 0.837069 Si\n0.623065 0.802611 0.662219 Si\n0.191306 0.380518 0.670859 Si\n0.806904 0.619197 0.494895 Si\n0.380803 0.193096 0.505105 Si\n0.619482 0.808694 0.329141 Si\n0.197389 0.376935 0.337781 Si\n0.801105 0.622033 0.162931 Si\n0.382782 0.190689 0.170474 Si\n0.617204 0.801133 0.994655 Si\n0.198867 0.382796 0.005345 Si\n0.629430 0.669172 0.915528 O\n0.902247 0.389888 0.857282 O\n0.971689 0.795205 0.800027 O\n0.208674 0.028324 0.868944 O\n0.607063 0.112669 0.805909 O\n0.671706 0.627975 0.750284 O\n0.330249 0.370361 0.748541 O\n0.391891 0.885462 0.693154 O\n0.794221 0.970309 0.631901 O\n0.026623 0.206691 0.700504 O\n0.109379 0.611233 0.639600 O\n0.632405 0.666725 0.583500 O\n0.368480 0.331830 0.583095 O\n0.888752 0.387933 0.525461 O\n0.973567 0.791257 0.464725 O\n0.208743 0.026433 0.535275 O\n0.612067 0.111248 0.474539 O\n0.668170 0.631520 0.416905 O\n0.333275 0.367595 0.416500 O\n0.388767 0.890621 0.360400 O\n0.793309 0.973377 0.299496 O\n0.029691 0.205779 0.368099 O\n0.114538 0.608109 0.306846 O\n0.629639 0.669751 0.251459 O\n0.372025 0.328294 0.249716 O\n0.887331 0.392937 0.194091 O\n0.971676 0.791326 0.131056 O\n0.204795 0.028311 0.199973 O\n0.610112 0.097753 0.142718 O\n0.662587 0.637116 0.085617 O\n0.330828 0.370570 0.084472 O\n0.382596 0.881301 0.024126 O\n0.792367 0.965284 0.965397 O\n0.034716 0.207633 0.034603 O\n0.118699 0.617404 0.975874 O\n0.362884 0.337413 0.914383 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Sc",
"Zn",
"Si",
"O"
],
"chemical_system": "Ca-Na-O-Sc-Si-Zn",
"density": 3.625428056992334,
"density_atomic": 0.08684587915764445,
"volume": 690.8790674003858,
"volume_molar": 6.9342849867044185,
"formula_full": "Na1 Ca5 Sc1 Zn5 Si12 O36",
"formula_reduced": "NaCa5ScZn5(SiO3)12",
"formula_anonymous": "ABC5D5E12F36",
"energy": -451.76587696,
"energy_per_atom": -7.529431282666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.03387696,
"band_gap": 4.1363,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.351000Z",
"spacegroup": 5
},
{
"id": "mp-18912",
"created_at": "2022-09-04T14:46:55.389333Z",
"structure_string": "Na5 Ni1 S1 O2\n1.0\n4.580099 0.000000 0.000000\n0.000000 4.580099 0.000000\n0.000000 0.000000 8.179527\nNa Ni S O\n5 1 1 2\ndirect\n0.000000 0.500000 0.259102 Na\n0.500000 0.000000 0.259102 Na\n0.000000 0.500000 0.740898 Na\n0.500000 0.000000 0.740898 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.780343 O\n0.000000 0.000000 0.219657 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Na",
"Ni",
"S",
"O"
],
"chemical_system": "Na-Ni-O-S",
"density": 2.300442619102065,
"density_atomic": 0.05245230623881549,
"volume": 171.5844477652322,
"volume_molar": 11.481174407434397,
"formula_full": "Na5 Ni1 S1 O2",
"formula_reduced": "Na5NiSO2",
"formula_anonymous": "ABC2D5",
"energy": -36.26860366,
"energy_per_atom": -4.029844851111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.85060366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9985568,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.342000Z",
"spacegroup": 123
},
{
"id": "mp-1213690",
"created_at": "2022-09-04T14:46:55.412931Z",
"structure_string": "Cs4 C4 O8 F8\n1.0\n5.909631 0.000000 0.000000\n0.000000 7.951330 0.000000\n0.000000 0.000000 9.630134\nCs C O F\n4 4 8 8\ndirect\n0.250000 0.663306 0.182006 Cs\n0.750000 0.336694 0.817994 Cs\n0.750000 0.163306 0.317994 Cs\n0.250000 0.836694 0.682006 Cs\n0.250000 0.201876 0.065010 C\n0.750000 0.798124 0.934990 C\n0.750000 0.701876 0.434990 C\n0.250000 0.298124 0.565010 C\n0.070858 0.297384 0.079366 O\n0.929142 0.702616 0.920634 O\n0.929142 0.797384 0.420634 O\n0.570858 0.702616 0.920634 O\n0.070858 0.202616 0.579366 O\n0.429142 0.297384 0.079366 O\n0.429142 0.202616 0.579366 O\n0.570858 0.797384 0.420634 O\n0.250000 0.390359 0.434821 F\n0.750000 0.609641 0.565179 F\n0.750000 0.890359 0.065179 F\n0.250000 0.109641 0.934821 F\n0.250000 0.061187 0.163973 F\n0.750000 0.938813 0.836027 F\n0.750000 0.561187 0.336027 F\n0.250000 0.438813 0.663973 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cs",
"C",
"O",
"F"
],
"chemical_system": "C-Cs-F-O",
"density": 3.1545454833992737,
"density_atomic": 0.0530369778508792,
"volume": 452.5144714595036,
"volume_molar": 11.354607679442223,
"formula_full": "Cs4 C4 O8 F8",
"formula_reduced": "CsC(OF)2",
"formula_anonymous": "ABC2D2",
"energy": -142.70458318,
"energy_per_atom": -5.946024299166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.51258318,
"band_gap": 0.8099999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0223843,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.218000Z",
"spacegroup": 62
},
{
"id": "mp-770526",
"created_at": "2022-09-04T14:46:55.415653Z",
"structure_string": "Li12 Fe4 B8 S2 O32\n1.0\n0.000000 6.711513 6.711513\n6.711513 0.000000 6.711513\n6.711513 6.711513 0.000000\nLi Fe B S O\n12 4 8 2 32\ndirect\n0.280550 0.280550 0.719450 Li\n0.969450 0.530550 0.530550 Li\n0.280550 0.719450 0.280550 Li\n0.719450 0.280550 0.719450 Li\n0.530550 0.969450 0.969450 Li\n0.530550 0.530550 0.969450 Li\n0.719450 0.719450 0.280550 Li\n0.719450 0.280550 0.280550 Li\n0.530550 0.969450 0.530550 Li\n0.969450 0.530550 0.969450 Li\n0.280550 0.719450 0.719450 Li\n0.969450 0.969450 0.530550 Li\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.625000 0.125000 Fe\n0.280017 0.906661 0.906661 B\n0.906661 0.280017 0.906661 B\n0.906661 0.906661 0.906661 B\n0.906661 0.906661 0.280017 B\n0.343339 0.343339 0.969983 B\n0.343339 0.343339 0.343339 B\n0.343339 0.969983 0.343339 B\n0.969983 0.343339 0.343339 B\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.206354 0.495178 0.330198 O\n0.968271 0.330198 0.495178 O\n0.281729 0.043646 0.919802 O\n0.043646 0.281729 0.754822 O\n0.281729 0.754822 0.043646 O\n0.564331 0.564331 0.307006 O\n0.919802 0.043646 0.754822 O\n0.564331 0.564331 0.564331 O\n0.564331 0.307006 0.564331 O\n0.919802 0.281729 0.043646 O\n0.754822 0.281729 0.919802 O\n0.307006 0.564331 0.564331 O\n0.043646 0.919802 0.281729 O\n0.754822 0.919802 0.043646 O\n0.919802 0.754822 0.281729 O\n0.495178 0.206354 0.968271 O\n0.754822 0.043646 0.281729 O\n0.330198 0.495178 0.968271 O\n0.495178 0.330198 0.206354 O\n0.206354 0.330198 0.968271 O\n0.942994 0.685669 0.685669 O\n0.495178 0.968271 0.330198 O\n0.330198 0.968271 0.206354 O\n0.685669 0.942994 0.685669 O\n0.685669 0.685669 0.685669 O\n0.330198 0.206354 0.495178 O\n0.685669 0.685669 0.942994 O\n0.968271 0.495178 0.206354 O\n0.206354 0.968271 0.495178 O\n0.968271 0.206354 0.330198 O\n0.281729 0.919802 0.754822 O\n0.043646 0.754822 0.919802 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Li",
"Fe",
"B",
"S",
"O"
],
"chemical_system": "B-Fe-Li-O-S",
"density": 2.6619685739307677,
"density_atomic": 0.09592607849880046,
"volume": 604.632242948671,
"volume_molar": 6.2778973708127825,
"formula_full": "Li12 Fe4 B8 S2 O32",
"formula_reduced": "Li6Fe2B4SO16",
"formula_anonymous": "AB2C4D6E16",
"energy": -408.71388816,
"energy_per_atom": -7.046791175172414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.70588816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002745,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.756000Z",
"spacegroup": 203
},
{
"id": "mp-977056",
"created_at": "2022-09-04T14:47:28.038014Z",
"structure_string": "Mg1 Pt5\n1.0\n1.396704 5.229376 0.000000\n-1.396704 5.229376 0.000000\n0.000000 1.894813 6.455047\nMg Pt\n1 5\ndirect\n0.611170 0.611170 0.278318 Mg\n0.001204 0.001204 0.999976 Pt\n0.273264 0.273264 0.955579 Pt\n0.666033 0.666033 0.667732 Pt\n0.947468 0.947468 0.602406 Pt\n0.334194 0.334194 0.329322 Pt\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Pt"
],
"chemical_system": "Mg-Pt",
"density": 17.605404155582132,
"density_atomic": 0.06363083167765748,
"volume": 94.29391132894406,
"volume_molar": 9.464186780564331,
"formula_full": "Mg1 Pt5",
"formula_reduced": "MgPt5",
"formula_anonymous": "AB5",
"energy": -33.92078382,
"energy_per_atom": -5.65346397,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.92078382,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004244,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.850000Z",
"spacegroup": 8
},
{
"id": "mp-1245211",
"created_at": "2022-09-04T14:46:54.445611Z",
"structure_string": "Al16 O24\n1.0\n5.643308 0.020567 0.022242\n-2.803842 4.897532 -0.022242\n0.054422 -0.031420 13.674522\nAl O\n16 24\ndirect\n0.469318 0.726167 0.207064 Al\n0.791613 0.403872 0.122817 Al\n0.959829 0.725151 0.339834 Al\n0.141756 0.053730 0.160706 Al\n0.960507 0.234978 0.339221 Al\n0.470334 0.235656 0.339834 Al\n0.131789 0.063697 0.548014 Al\n0.462192 0.733293 0.452166 Al\n0.634182 0.071910 0.660415 Al\n0.633511 0.561975 0.661008 Al\n0.123576 0.561304 0.660415 Al\n0.802358 0.393127 0.877591 Al\n0.124706 0.070780 0.793479 Al\n0.296949 0.398573 0.000260 Al\n0.452330 0.743155 0.839683 Al\n0.796912 0.898536 0.000260 Al\n0.797583 0.397902 0.258331 O\n0.282570 0.369898 0.254351 O\n0.825587 0.912916 0.254351 O\n0.288155 0.907331 0.252306 O\n0.448228 0.243797 0.086921 O\n0.971477 0.224008 0.083193 O\n0.130762 0.064724 0.412969 O\n0.951688 0.747258 0.086921 O\n0.463211 0.732274 0.587368 O\n0.963285 0.728807 0.594545 O\n0.466678 0.232200 0.594545 O\n0.962794 0.232691 0.594363 O\n0.127473 0.564869 0.405680 O\n0.631081 0.564404 0.405878 O\n0.796401 0.399084 0.741952 O\n0.630616 0.068012 0.405680 O\n0.118375 0.077111 0.921430 O\n0.642209 0.049712 0.913435 O\n0.145774 0.553276 0.913435 O\n0.622460 0.573025 0.917239 O\n0.768476 0.884038 0.745989 O\n0.305856 0.889630 0.748040 O\n0.475558 0.719927 0.079019 O\n0.311448 0.427009 0.745989 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.57647391618102,
"density_atomic": 0.10561867184591145,
"volume": 378.72091459696213,
"volume_molar": 5.701776641147111,
"formula_full": "Al16 O24",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -314.07357664,
"energy_per_atom": -7.851839416,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.58557664,
"band_gap": 3.7796,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.275000Z",
"spacegroup": 12
},
{
"id": "mp-1009539",
"created_at": "2022-09-04T14:46:54.460182Z",
"structure_string": "Os1 C1\n1.0\n0.000000 2.181057 2.181057\n2.181057 0.000000 2.181057\n2.181057 2.181057 0.000000\nOs C\n1 1\ndirect\n0.000000 0.000000 0.000000 Os\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Os",
"C"
],
"chemical_system": "C-Os",
"density": 16.184027760334338,
"density_atomic": 0.09638267002651976,
"volume": 20.750618336778786,
"volume_molar": 6.248157224055946,
"formula_full": "Os1 C1",
"formula_reduced": "OsC",
"formula_anonymous": "AB",
"energy": -17.67239559,
"energy_per_atom": -8.836197795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.67239559,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0093252,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.388000Z",
"spacegroup": 225
},
{
"id": "mp-1182822",
"created_at": "2022-09-04T14:46:54.494629Z",
"structure_string": "Co1 Te1 Pb2 O4\n1.0\n-2.776936 2.854954 4.771046\n2.344691 -2.854954 4.930693\n2.776936 2.854954 -4.771046\nCo Te Pb O\n1 1 2 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Te\n0.243153 0.756267 0.513114 Pb\n0.756847 0.243733 0.486886 Pb\n0.665488 0.126534 0.983761 O\n0.857227 0.873466 0.538954 O\n0.334512 0.873466 0.016239 O\n0.142773 0.126534 0.461046 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Co",
"Te",
"Pb",
"O"
],
"chemical_system": "Co-O-Pb-Te",
"density": 7.772597442449725,
"density_atomic": 0.056315846686479876,
"volume": 142.0559304477369,
"volume_molar": 10.693510111863018,
"formula_full": "Co1 Te1 Pb2 O4",
"formula_reduced": "CoTe(PbO2)2",
"formula_anonymous": "ABC2D4",
"energy": -46.6154045,
"energy_per_atom": -5.8269255625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.2294045,
"band_gap": 0.6513999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.016000Z",
"spacegroup": 12
},
{
"id": "mp-672348",
"created_at": "2022-09-04T14:46:54.325063Z",
"structure_string": "K3 Au3 C6 N6\n1.0\n8.864081 -3.790698 0.000000\n8.864081 3.790698 0.000000\n7.243000 0.000000 6.362410\nK Au C N\n3 3 6 6\ndirect\n0.000000 0.000000 0.000000 K\n0.656059 0.656059 0.656059 K\n0.343941 0.343941 0.343941 K\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.979526 0.566155 0.170187 C\n0.170187 0.979526 0.566155 C\n0.566155 0.170187 0.979526 C\n0.020474 0.433845 0.829813 C\n0.829813 0.020474 0.433845 C\n0.433845 0.829813 0.020474 C\n0.967149 0.604781 0.271195 N\n0.271195 0.967149 0.604781 N\n0.604781 0.271195 0.967149 N\n0.032851 0.395219 0.728805 N\n0.728805 0.032851 0.395219 N\n0.395219 0.728805 0.032851 N\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Au",
"C",
"N"
],
"chemical_system": "Au-C-K-N",
"density": 3.3566693397518024,
"density_atomic": 0.042098629254059834,
"volume": 427.5673654686547,
"volume_molar": 14.3048381068589,
"formula_full": "K3 Au3 C6 N6",
"formula_reduced": "KAu(CN)2",
"formula_anonymous": "ABC2D2",
"energy": -122.35333204999998,
"energy_per_atom": -6.79740733611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.18733205,
"band_gap": 2.9528,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023545,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.669000Z",
"spacegroup": 148
}
]
}