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=updated_at&page=10384",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=10382",
"results": [
{
"id": "mp-1147624",
"created_at": "2022-09-04T14:47:06.023762Z",
"structure_string": "Bi2 C2 N2 O2\n1.0\n3.944907 0.000000 0.000000\n0.000000 3.944907 0.000000\n0.000000 0.000000 7.619194\nBi C N O\n2 2 2 2\ndirect\n0.000000 0.500000 0.835877 Bi\n0.500000 0.000000 0.164123 Bi\n0.500000 0.000000 0.547889 C\n0.000000 0.500000 0.452111 C\n0.000000 0.500000 0.295841 N\n0.500000 0.000000 0.704159 N\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Bi",
"C",
"N",
"O"
],
"chemical_system": "Bi-C-N-O",
"density": 7.03016307975055,
"density_atomic": 0.06746948833954093,
"volume": 118.57211603176704,
"volume_molar": 8.925724661929422,
"formula_full": "Bi2 C2 N2 O2",
"formula_reduced": "BiCNO",
"formula_anonymous": "ABCD",
"energy": -55.862003400000006,
"energy_per_atom": -6.982750425000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.7660034,
"band_gap": 2.3915,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0059049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.240000Z",
"spacegroup": 129
},
{
"id": "mp-1643372",
"created_at": "2022-09-04T14:47:09.609658Z",
"structure_string": "Li2 Co6 O4 F12\n1.0\n0.000567 4.602744 -0.000265\n-0.662793 -0.000282 5.495651\n10.225705 0.001301 -0.059118\nLi Co O F\n2 6 4 12\ndirect\n0.999127 0.999036 0.999807 Li\n0.500536 0.998932 0.499475 Li\n0.008699 0.496909 0.495262 Co\n0.529603 0.734467 0.744299 Co\n0.025411 0.268508 0.754689 Co\n0.491359 0.496868 0.995352 Co\n0.970365 0.734481 0.244313 Co\n0.474687 0.268547 0.254587 Co\n0.687845 0.527506 0.170625 O\n0.190144 0.469071 0.333586 O\n0.812133 0.527659 0.670660 O\n0.309741 0.469152 0.833517 O\n0.190798 0.727064 0.077425 F\n0.688747 0.276446 0.423477 F\n0.309250 0.727096 0.577436 F\n0.811401 0.276541 0.923665 F\n0.299926 0.227047 0.075876 F\n0.802342 0.772965 0.425321 F\n0.200210 0.226971 0.575851 F\n0.697887 0.772740 0.925198 F\n0.775621 0.032847 0.182991 F\n0.275550 0.968142 0.316782 F\n0.724238 0.032900 0.683039 F\n0.224381 0.968104 0.816769 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.236536918170943,
"density_atomic": 0.09285064803970343,
"volume": 258.4796176084573,
"volume_molar": 6.485836003454602,
"formula_full": "Li2 Co6 O4 F12",
"formula_reduced": "LiCo3(OF3)2",
"formula_anonymous": "AB2C3D6",
"energy": -139.25113357,
"energy_per_atom": -5.802130565416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.13113357,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.38e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.240000Z",
"spacegroup": 7
},
{
"id": "mp-1100612",
"created_at": "2022-09-04T14:47:02.447322Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.912856 0.000000 0.000000\n0.000000 9.764142 0.000000\n0.000000 1.844539 10.128157\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.987856 0.245760 Li\n0.500000 0.997386 0.754511 Li\n0.000000 0.749505 0.363084 Li\n0.000000 0.741650 0.886775 Li\n0.500000 0.508091 0.495242 Li\n0.500000 0.504762 0.999157 Li\n0.000000 0.254930 0.126030 Li\n0.000000 0.250838 0.626670 Li\n0.500000 0.752227 0.127461 Li\n0.000000 0.992141 0.007614 Mn\n0.500000 0.253023 0.375835 Mn\n0.000000 0.995874 0.502314 Co\n0.500000 0.750954 0.623512 Co\n0.000000 0.520060 0.232693 Co\n0.000000 0.500239 0.749769 Co\n0.500000 0.249411 0.874500 Co\n0.500000 0.113357 0.053782 O\n0.500000 0.124566 0.549382 O\n0.000000 0.887081 0.173184 O\n0.000000 0.873630 0.680850 O\n0.500000 0.614756 0.310074 O\n0.500000 0.618476 0.804562 O\n0.000000 0.364463 0.930910 O\n0.000000 0.359828 0.431688 O\n0.500000 0.883405 0.441911 O\n0.500000 0.889967 0.944677 O\n0.000000 0.630836 0.569736 O\n0.000000 0.614385 0.067883 O\n0.500000 0.379518 0.694910 O\n0.500000 0.370703 0.206549 O\n0.000000 0.139527 0.322733 O\n0.000000 0.126556 0.826240 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.167779630597911,
"density_atomic": 0.11108782182418436,
"volume": 288.06037848726135,
"volume_molar": 5.421062958216137,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.26019451,
"energy_per_atom": -6.5081310784375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.74219451,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0752348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.241000Z",
"spacegroup": 6
},
{
"id": "mp-1189436",
"created_at": "2022-09-04T14:47:07.810294Z",
"structure_string": "Pr4 Zn10 Sn2\n1.0\n2.259468 -8.325694 0.000000\n2.259468 8.325694 0.000000\n0.000000 0.000000 9.106060\nPr Zn Sn\n4 10 2\ndirect\n0.205575 0.794425 0.250000 Pr\n0.794425 0.205575 0.750000 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.814406 0.185594 0.391990 Zn\n0.185594 0.814406 0.608010 Zn\n0.814406 0.185594 0.108010 Zn\n0.185594 0.814406 0.891990 Zn\n0.656390 0.343610 0.484159 Zn\n0.343610 0.656390 0.515841 Zn\n0.656390 0.343610 0.015841 Zn\n0.343610 0.656390 0.984159 Zn\n0.395553 0.604447 0.250000 Zn\n0.604447 0.395553 0.750000 Zn\n0.554933 0.445067 0.250000 Sn\n0.445067 0.554933 0.750000 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Pr",
"Zn",
"Sn"
],
"chemical_system": "Pr-Sn-Zn",
"density": 7.0528867859360185,
"density_atomic": 0.04670171611340223,
"volume": 342.5998299751644,
"volume_molar": 12.894902502890671,
"formula_full": "Pr4 Zn10 Sn2",
"formula_reduced": "Pr2Zn5Sn",
"formula_anonymous": "AB2C5",
"energy": -47.08741456,
"energy_per_atom": -2.94296341,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.08741456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047063,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.241000Z",
"spacegroup": 63
},
{
"id": "mp-1221990",
"created_at": "2022-09-04T14:47:02.285658Z",
"structure_string": "Mg2 V2 Cr2 O8\n1.0\n-4.260385 -0.007825 -4.276555\n-0.008170 -4.258245 -4.276215\n-0.003639 -4.254416 4.272341\nMg V Cr O\n2 2 2 8\ndirect\n0.250182 0.126109 0.124305 Mg\n0.749826 0.873894 0.875696 Mg\n0.999934 0.999989 0.500020 V\n0.499999 0.499995 0.499973 V\n0.499938 0.500069 0.999979 Cr\n0.000033 0.499977 0.500040 Cr\n0.522587 0.719403 0.259067 O\n0.977757 0.264893 0.257902 O\n0.477476 0.280562 0.740982 O\n0.022304 0.735053 0.742067 O\n0.980461 0.260644 0.718654 O\n0.518679 0.261545 0.256558 O\n0.019514 0.739349 0.281326 O\n0.481309 0.738518 0.743431 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O-V",
"density": 4.099334715579239,
"density_atomic": 0.09036143803276075,
"volume": 154.93334662208747,
"volume_molar": 6.664503012686295,
"formula_full": "Mg2 V2 Cr2 O8",
"formula_reduced": "MgVCrO4",
"formula_anonymous": "ABCD4",
"energy": -117.73763154,
"energy_per_atom": -8.409830824285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.84363154,
"band_gap": 1.8579000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.244000Z",
"spacegroup": 74
},
{
"id": "mp-1210822",
"created_at": "2022-09-04T14:47:13.239904Z",
"structure_string": "Mg2 Al4 Fe1 P4 O24\n1.0\n-5.139987 0.000000 0.000000\n2.545179 6.812531 0.000000\n-0.207587 -1.780948 -11.627536\nMg Al Fe P O\n2 4 1 4 24\ndirect\n0.045587 0.079963 0.269975 Mg\n0.954413 0.920037 0.730025 Mg\n0.000000 0.500000 0.000000 Al\n0.068570 0.603288 0.308069 Al\n0.931430 0.396712 0.691931 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Fe\n0.346476 0.727515 0.559912 P\n0.653524 0.272485 0.440088 P\n0.433120 0.862668 0.137201 P\n0.566880 0.137332 0.862799 P\n0.260298 0.586787 0.650543 O\n0.739702 0.413213 0.349457 O\n0.271562 0.615809 0.438515 O\n0.728438 0.384191 0.561485 O\n0.736332 0.997310 0.867870 O\n0.263668 0.002690 0.132130 O\n0.389121 0.786172 0.253451 O\n0.610879 0.213828 0.746549 O\n0.352509 0.697162 0.033090 O\n0.647491 0.302838 0.966910 O\n0.195558 0.882286 0.586045 O\n0.804442 0.117714 0.413955 O\n0.139023 0.369385 0.231645 O\n0.860977 0.630615 0.768355 O\n0.976291 0.830414 0.359190 O\n0.023709 0.169586 0.640810 O\n0.748715 0.983811 0.133817 O\n0.251285 0.016189 0.866183 O\n0.669579 0.837926 0.576177 O\n0.330421 0.162074 0.423823 O\n0.127561 0.301605 0.041177 O\n0.872439 0.698395 0.958823 O\n0.916937 0.543948 0.155910 O\n0.083063 0.456052 0.844090 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Mg",
"Al",
"Fe",
"P",
"O"
],
"chemical_system": "Al-Fe-Mg-O-P",
"density": 2.937523002248421,
"density_atomic": 0.08596265876318665,
"volume": 407.1535304232433,
"volume_molar": 7.005531060399182,
"formula_full": "Mg2 Al4 Fe1 P4 O24",
"formula_reduced": "Mg2Al4Fe(PO6)4",
"formula_anonymous": "AB2C4D4E24",
"energy": -250.43570107,
"energy_per_atom": -7.155305744857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.69170107,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.255000Z",
"spacegroup": 2
},
{
"id": "mp-23091",
"created_at": "2022-09-04T14:47:04.763257Z",
"structure_string": "Ba2 Bi1 Sb1 O6\n1.0\n5.272572 -3.073535 0.000000\n5.272572 3.073535 0.000000\n3.480920 0.000000 5.012967\nBa Bi Sb O\n2 1 1 6\ndirect\n0.251296 0.251296 0.251296 Ba\n0.748704 0.748704 0.748704 Ba\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Sb\n0.728704 0.221148 0.314983 O\n0.221148 0.314983 0.728704 O\n0.314983 0.728704 0.221148 O\n0.271296 0.778852 0.685017 O\n0.685017 0.271296 0.778852 O\n0.778852 0.685017 0.271296 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Bi",
"Sb",
"O"
],
"chemical_system": "Ba-Bi-O-Sb",
"density": 7.168423239519623,
"density_atomic": 0.06154807532485561,
"volume": 162.4746175606501,
"volume_molar": 9.784450168774027,
"formula_full": "Ba2 Bi1 Sb1 O6",
"formula_reduced": "Ba2BiSbO6",
"formula_anonymous": "ABC2D6",
"energy": -66.07341224000001,
"energy_per_atom": -6.607341224000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.95141224,
"band_gap": 1.7745999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.257000Z",
"spacegroup": 148
},
{
"id": "mp-1102026",
"created_at": "2022-09-04T14:47:02.678043Z",
"structure_string": "Ba4 Ga4 Ge4\n1.0\n2.200705 -3.811733 0.000000\n2.200705 3.811733 0.000000\n0.000000 0.000000 20.471637\nBa Ga Ge\n4 4 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.365001 Ga\n0.666667 0.333333 0.634999 Ga\n0.666667 0.333333 0.865001 Ga\n0.333333 0.666667 0.134999 Ga\n0.333333 0.666667 0.883719 Ge\n0.666667 0.333333 0.116281 Ge\n0.666667 0.333333 0.383719 Ge\n0.333333 0.666667 0.616281 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Ge"
],
"chemical_system": "Ba-Ga-Ge",
"density": 5.409027105158489,
"density_atomic": 0.034939314183392245,
"volume": 343.4526486986392,
"volume_molar": 17.23600162381697,
"formula_full": "Ba4 Ga4 Ge4",
"formula_reduced": "BaGaGe",
"formula_anonymous": "ABC",
"energy": -44.80586727,
"energy_per_atom": -3.7338222725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.80586727,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.257000Z",
"spacegroup": 194
},
{
"id": "mp-10197",
"created_at": "2022-09-04T14:47:07.924841Z",
"structure_string": "Zr1 O1\n1.0\n0.000000 2.312692 2.312692\n2.312692 0.000000 2.312692\n2.312692 2.312692 0.000000\nZr O\n1 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 O\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Zr",
"O"
],
"chemical_system": "O-Zr",
"density": 7.197062628033025,
"density_atomic": 0.0808437789130514,
"volume": 24.73907116775216,
"volume_molar": 7.449108442193055,
"formula_full": "Zr1 O1",
"formula_reduced": "ZrO",
"formula_anonymous": "AB",
"energy": -18.615471170000003,
"energy_per_atom": -9.307735585000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.92847117,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023518,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.258000Z",
"spacegroup": 225
},
{
"id": "mp-1227465",
"created_at": "2022-09-04T14:47:09.707793Z",
"structure_string": "Ca4 Zn51\n1.0\n14.233055 -4.328058 0.000000\n14.233055 4.328058 0.000000\n12.916957 0.000000 7.379983\nCa Zn\n4 51\ndirect\n0.874995 0.874995 0.874995 Ca\n0.375492 0.375492 0.375492 Ca\n0.125005 0.125005 0.125005 Ca\n0.624508 0.624508 0.624508 Ca\n0.717756 0.479586 0.082728 Zn\n0.218860 0.978537 0.581223 Zn\n0.400850 0.158541 0.038927 Zn\n0.900362 0.660090 0.539431 Zn\n0.282244 0.520414 0.917272 Zn\n0.781140 0.021463 0.418777 Zn\n0.599150 0.841459 0.961073 Zn\n0.099638 0.339910 0.460569 Zn\n0.823128 0.237214 0.468615 Zn\n0.332386 0.729627 0.967371 Zn\n0.294289 0.414147 0.645103 Zn\n0.789120 0.908072 0.151188 Zn\n0.705711 0.585853 0.354897 Zn\n0.210880 0.091928 0.848812 Zn\n0.176872 0.762786 0.531385 Zn\n0.667614 0.270373 0.032629 Zn\n0.158541 0.038927 0.400850 Zn\n0.660090 0.539431 0.900362 Zn\n0.479586 0.082728 0.717756 Zn\n0.978537 0.581223 0.218860 Zn\n0.841459 0.961073 0.599150 Zn\n0.339910 0.460569 0.099638 Zn\n0.520414 0.917272 0.282244 Zn\n0.021463 0.418777 0.781140 Zn\n0.414147 0.645103 0.294289 Zn\n0.908072 0.151188 0.789120 Zn\n0.237214 0.468615 0.823128 Zn\n0.729627 0.967371 0.332386 Zn\n0.762786 0.531385 0.176872 Zn\n0.270373 0.032629 0.667614 Zn\n0.585853 0.354897 0.705711 Zn\n0.091928 0.848812 0.210880 Zn\n0.917272 0.282244 0.520414 Zn\n0.418777 0.781140 0.021463 Zn\n0.961073 0.599150 0.841459 Zn\n0.460569 0.099638 0.339910 Zn\n0.082728 0.717756 0.479586 Zn\n0.581223 0.218860 0.978537 Zn\n0.038927 0.400850 0.158541 Zn\n0.539431 0.900362 0.660090 Zn\n0.354897 0.705711 0.585853 Zn\n0.848812 0.210880 0.091928 Zn\n0.531385 0.176872 0.762786 Zn\n0.032629 0.667614 0.270373 Zn\n0.468615 0.823128 0.237214 Zn\n0.967371 0.332386 0.729627 Zn\n0.645103 0.294289 0.414147 Zn\n0.151188 0.789120 0.908072 Zn\n0.000000 0.000000 0.000000 Zn\n0.750141 0.750141 0.750141 Zn\n0.249859 0.249859 0.249859 Zn\n",
"nsites": 55,
"nelements": 2,
"elements": [
"Ca",
"Zn"
],
"chemical_system": "Ca-Zn",
"density": 6.385063295813661,
"density_atomic": 0.06049035492887252,
"volume": 909.2358618935475,
"volume_molar": 9.955538807932479,
"formula_full": "Ca4 Zn51",
"formula_reduced": "Ca4Zn51",
"formula_anonymous": "A4B51",
"energy": -80.70976853,
"energy_per_atom": -1.467450336909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.70976853,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005269,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.261000Z",
"spacegroup": 148
},
{
"id": "mp-1206957",
"created_at": "2022-09-04T14:47:11.591143Z",
"structure_string": "Er1 Ni1 As1\n1.0\n2.019148 -3.497266 0.000000\n2.019148 3.497266 0.000000\n0.000000 0.000000 3.841378\nEr Ni As\n1 1 1\ndirect\n0.333333 0.666667 0.500000 Er\n0.666667 0.333333 0.000000 Ni\n0.000000 0.000000 0.000000 As\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Er",
"Ni",
"As"
],
"chemical_system": "As-Er-Ni",
"density": 9.209157444731947,
"density_atomic": 0.05529774167825379,
"volume": 54.2517634346679,
"volume_molar": 10.890391862726371,
"formula_full": "Er1 Ni1 As1",
"formula_reduced": "ErNiAs",
"formula_anonymous": "ABC",
"energy": -18.12748917,
"energy_per_atom": -6.04249639,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.12748917,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.11e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.262000Z",
"spacegroup": 187
},
{
"id": "mp-982261",
"created_at": "2022-09-04T14:47:08.296539Z",
"structure_string": "Pb2 Se4\n1.0\n-3.252652 3.252652 3.949130\n3.252652 -3.252652 3.949130\n3.252652 3.252652 -3.949130\nPb Se\n2 4\ndirect\n0.250000 0.250000 0.000000 Pb\n0.750000 0.750000 0.000000 Pb\n0.630917 0.130917 0.761834 Se\n0.369083 0.869083 0.238166 Se\n0.869083 0.630917 0.500000 Se\n0.130917 0.369083 0.500000 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pb",
"Se"
],
"chemical_system": "Pb-Se",
"density": 7.255679532705848,
"density_atomic": 0.03590166805749255,
"volume": 167.12315401032797,
"volume_molar": 16.77398596175589,
"formula_full": "Pb2 Se4",
"formula_reduced": "PbSe2",
"formula_anonymous": "AB2",
"energy": -25.21602334,
"energy_per_atom": -4.202670556666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.32802334,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.96e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.268000Z",
"spacegroup": 140
}
]
}