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=-spacegroup&page=131",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=129",
"results": [
{
"id": "mp-1247744",
"created_at": "2022-09-04T14:42:16.903413Z",
"structure_string": "Ba12 Na12\n1.0\n-8.499372 -8.499372 0.000000\n-8.499372 0.000000 -8.499372\n0.000000 -8.499372 -8.499372\nBa Na\n12 12\ndirect\n0.194122 0.805878 0.805878 Ba\n0.944122 0.944122 0.555878 Ba\n0.805878 0.194122 0.194122 Ba\n0.555878 0.555878 0.944122 Ba\n0.805878 0.194122 0.805878 Ba\n0.555878 0.944122 0.944122 Ba\n0.194122 0.805878 0.194122 Ba\n0.944122 0.555878 0.555878 Ba\n0.805878 0.805878 0.194122 Ba\n0.944122 0.555878 0.944122 Ba\n0.194122 0.194122 0.805878 Ba\n0.555878 0.944122 0.555878 Ba\n0.578671 0.263988 0.578671 Na\n0.486012 0.171329 0.171329 Na\n0.578671 0.578671 0.578671 Na\n0.171329 0.171329 0.486012 Na\n0.263988 0.578671 0.578671 Na\n0.171329 0.486012 0.171329 Na\n0.578671 0.578671 0.263988 Na\n0.171329 0.171329 0.171329 Na\n0.375000 0.375000 0.375000 Na\n0.375000 0.375000 0.875000 Na\n0.375000 0.875000 0.375000 Na\n0.875000 0.375000 0.375000 Na\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ba",
"Na"
],
"chemical_system": "Ba-Na",
"density": 2.60146978844302,
"density_atomic": 0.01954432755183983,
"volume": 1227.9777821130883,
"volume_molar": 30.81272939182345,
"formula_full": "Ba12 Na12",
"formula_reduced": "BaNa",
"formula_anonymous": "AB",
"energy": -39.40194341,
"energy_per_atom": -1.6417476420833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.40194341,
"band_gap": 0.0878999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.975000Z",
"spacegroup": 227
},
{
"id": "mp-25428",
"created_at": "2022-09-04T14:42:17.245772Z",
"structure_string": "Ni4 O8\n1.0\n0.000000 3.970943 3.970943\n3.970943 0.000000 3.970943\n3.970943 3.970943 0.000000\nNi O\n4 8\ndirect\n0.125000 0.125000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.625000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.917641 0.360786 0.360786 O\n0.360786 0.360786 0.360786 O\n0.332359 0.889214 0.889214 O\n0.889214 0.889214 0.332359 O\n0.889214 0.889214 0.889214 O\n0.889214 0.332359 0.889214 O\n0.360786 0.360786 0.917641 O\n0.360786 0.917641 0.360786 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ni",
"O"
],
"chemical_system": "Ni-O",
"density": 4.810254680373686,
"density_atomic": 0.09582311638708692,
"volume": 125.23074235578832,
"volume_molar": 6.284642982882094,
"formula_full": "Ni4 O8",
"formula_reduced": "NiO2",
"formula_anonymous": "AB2",
"energy": -70.79164601,
"energy_per_atom": -5.899303834166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.13164601,
"band_gap": 1.4831,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.550000Z",
"spacegroup": 227
},
{
"id": "mp-1232054",
"created_at": "2022-09-04T14:42:17.250493Z",
"structure_string": "La4 Mg2 Se8\n1.0\n0.000000 6.076240 6.076240\n6.076240 0.000000 6.076240\n6.076240 6.076240 0.000000\nLa Mg Se\n4 2 8\ndirect\n0.125000 0.625000 0.125000 La\n0.125000 0.125000 0.625000 La\n0.625000 0.125000 0.125000 La\n0.125000 0.125000 0.125000 La\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.876821 0.876821 0.876821 Se\n0.369536 0.876821 0.876821 Se\n0.876821 0.369536 0.876821 Se\n0.876821 0.876821 0.369536 Se\n0.373179 0.373179 0.880464 Se\n0.373179 0.880464 0.373179 Se\n0.880464 0.373179 0.373179 Se\n0.373179 0.373179 0.373179 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"La",
"Mg",
"Se"
],
"chemical_system": "La-Mg-Se",
"density": 4.574059931283325,
"density_atomic": 0.0312027794930951,
"volume": 448.67797764933334,
"volume_molar": 19.300013837974422,
"formula_full": "La4 Mg2 Se8",
"formula_reduced": "La2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -78.76472167,
"energy_per_atom": -5.626051547857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.98872167,
"band_gap": 1.3291,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.312000Z",
"spacegroup": 227
},
{
"id": "mp-1014379",
"created_at": "2022-09-04T14:42:17.674298Z",
"structure_string": "Cr6 N8\n1.0\n0.000000 4.090570 4.090570\n4.090570 0.000000 4.090570\n4.090570 4.090570 0.000000\nCr N\n6 8\ndirect\n0.500000 0.500000 0.500000 Cr\n0.750000 0.750000 0.750000 Cr\n0.125000 0.625000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.371314 0.886058 0.371314 N\n0.886058 0.371314 0.371314 N\n0.371314 0.371314 0.371314 N\n0.371314 0.371314 0.886058 N\n0.878686 0.363942 0.878686 N\n0.363942 0.878686 0.878686 N\n0.878686 0.878686 0.878686 N\n0.878686 0.878686 0.363942 N\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 5.143567028403264,
"density_atomic": 0.10226959902842127,
"volume": 136.89307607541636,
"volume_molar": 5.888495522825326,
"formula_full": "Cr6 N8",
"formula_reduced": "Cr3N4",
"formula_anonymous": "A3B4",
"energy": -131.39833114,
"energy_per_atom": -9.385595081428573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.51033114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.5385555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.286000Z",
"spacegroup": 227
},
{
"id": "mp-1038",
"created_at": "2022-09-04T14:42:17.839691Z",
"structure_string": "Mg2 Cu4\n1.0\n0.000000 3.509494 3.509494\n3.509494 0.000000 3.509494\n3.509494 3.509494 0.000000\nMg Cu\n2 4\ndirect\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.625000 0.125000 0.125000 Cu\n0.125000 0.125000 0.125000 Cu\n0.125000 0.125000 0.625000 Cu\n0.125000 0.625000 0.125000 Cu\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Cu"
],
"chemical_system": "Cu-Mg",
"density": 5.816113247109954,
"density_atomic": 0.06940451791442538,
"volume": 86.44970356825907,
"volume_molar": 8.676871392472174,
"formula_full": "Mg2 Cu4",
"formula_reduced": "MgCu2",
"formula_anonymous": "AB2",
"energy": -20.44588475,
"energy_per_atom": -3.4076474583333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.44588475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.537000Z",
"spacegroup": 227
},
{
"id": "mp-1799",
"created_at": "2022-09-04T14:42:17.935154Z",
"structure_string": "Ta2 Co4\n1.0\n0.000000 3.364701 3.364701\n3.364701 0.000000 3.364701\n3.364701 3.364701 0.000000\nTa Co\n2 4\ndirect\n0.250000 0.250000 0.250000 Ta\n0.000000 0.000000 0.000000 Ta\n0.625000 0.625000 0.125000 Co\n0.625000 0.125000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ta",
"Co"
],
"chemical_system": "Co-Ta",
"density": 13.025997765009457,
"density_atomic": 0.0787556686373523,
"volume": 76.18499218930275,
"volume_molar": 7.646612446058029,
"formula_full": "Ta2 Co4",
"formula_reduced": "TaCo2",
"formula_anonymous": "AB2",
"energy": -53.45172964,
"energy_per_atom": -8.908621606666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.45172964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4667904,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.314000Z",
"spacegroup": 227
},
{
"id": "mp-1181991",
"created_at": "2022-09-04T14:42:18.618760Z",
"structure_string": "Nb12 Hg2 Br32 O36\n1.0\n0.000000 10.598619 10.598619\n10.598619 0.000000 10.598619\n10.598619 10.598619 0.000000\nNb Hg Br O\n12 2 32 36\ndirect\n0.349280 0.650720 0.650720 Nb\n0.650720 0.349280 0.349280 Nb\n0.650720 0.650720 0.349280 Nb\n0.349280 0.349280 0.650720 Nb\n0.650720 0.349280 0.650720 Nb\n0.349280 0.650720 0.349280 Nb\n0.900720 0.599280 0.599280 Nb\n0.599280 0.900720 0.900720 Nb\n0.599280 0.599280 0.900720 Nb\n0.900720 0.900720 0.599280 Nb\n0.599280 0.900720 0.599280 Nb\n0.900720 0.599280 0.900720 Nb\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Hg\n0.255989 0.498524 0.746963 Br\n0.498524 0.255989 0.498524 Br\n0.746963 0.498524 0.255989 Br\n0.498524 0.746963 0.498524 Br\n0.498524 0.746963 0.255989 Br\n0.255989 0.498524 0.498524 Br\n0.498524 0.255989 0.746963 Br\n0.746963 0.498524 0.498524 Br\n0.746963 0.255989 0.498524 Br\n0.498524 0.498524 0.255989 Br\n0.255989 0.746963 0.498524 Br\n0.498524 0.498524 0.746963 Br\n0.994011 0.751476 0.503037 Br\n0.751476 0.994011 0.751476 Br\n0.503037 0.751476 0.994011 Br\n0.751476 0.503037 0.751476 Br\n0.751476 0.503037 0.994011 Br\n0.994011 0.751476 0.751476 Br\n0.751476 0.994011 0.503037 Br\n0.503037 0.751476 0.751476 Br\n0.503037 0.994011 0.751476 Br\n0.751476 0.751476 0.994011 Br\n0.994011 0.503037 0.751476 Br\n0.751476 0.751476 0.503037 Br\n0.034291 0.321903 0.321903 Br\n0.321903 0.034291 0.321903 Br\n0.321903 0.321903 0.034291 Br\n0.321903 0.321903 0.321903 Br\n0.215709 0.928097 0.928097 Br\n0.928097 0.215709 0.928097 Br\n0.928097 0.928097 0.215709 Br\n0.928097 0.928097 0.928097 Br\n0.268390 0.731610 0.731610 O\n0.731610 0.268390 0.268390 O\n0.731610 0.731610 0.268390 O\n0.268390 0.268390 0.731610 O\n0.731610 0.268390 0.731610 O\n0.268390 0.731610 0.268390 O\n0.981610 0.518390 0.518390 O\n0.518390 0.981610 0.981610 O\n0.518390 0.518390 0.981610 O\n0.981610 0.981610 0.518390 O\n0.518390 0.981610 0.518390 O\n0.981610 0.518390 0.981610 O\n0.600247 0.184143 0.184143 O\n0.184143 0.600247 0.031467 O\n0.184143 0.031467 0.600247 O\n0.031467 0.184143 0.184143 O\n0.184143 0.184143 0.600247 O\n0.600247 0.031467 0.184143 O\n0.031467 0.600247 0.184143 O\n0.184143 0.184143 0.031467 O\n0.184143 0.600247 0.184143 O\n0.031467 0.184143 0.600247 O\n0.600247 0.184143 0.031467 O\n0.184143 0.031467 0.184143 O\n0.649753 0.065857 0.065857 O\n0.065857 0.649753 0.218533 O\n0.065857 0.218533 0.649753 O\n0.218533 0.065857 0.065857 O\n0.065857 0.065857 0.649753 O\n0.649753 0.218533 0.065857 O\n0.218533 0.649753 0.065857 O\n0.065857 0.065857 0.218533 O\n0.065857 0.649753 0.065857 O\n0.218533 0.065857 0.649753 O\n0.649753 0.065857 0.218533 O\n0.065857 0.218533 0.065857 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"Nb",
"Hg",
"Br",
"O"
],
"chemical_system": "Br-Hg-Nb-O",
"density": 3.242107020879238,
"density_atomic": 0.034437848851526086,
"volume": 2381.1011063301717,
"volume_molar": 17.486982958673195,
"formula_full": "Nb12 Hg2 Br32 O36",
"formula_reduced": "Nb6Hg(Br8O9)2",
"formula_anonymous": "AB6C16D18",
"energy": -398.52038761,
"energy_per_atom": -4.860004726951219,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.52038761,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.5459407,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.508000Z",
"spacegroup": 227
},
{
"id": "mp-1209198",
"created_at": "2022-09-04T14:42:18.708422Z",
"structure_string": "Rb4 Tl4 Cl8\n1.0\n9.352177 0.000000 0.000000\n0.000000 9.352177 0.000000\n-4.676089 -4.676089 6.617351\nRb Tl Cl\n4 4 8\ndirect\n0.625000 0.875000 0.250000 Rb\n0.625000 0.375000 0.250000 Rb\n0.625000 0.375000 0.750000 Rb\n0.125000 0.375000 0.750000 Rb\n0.125000 0.375000 0.250000 Tl\n0.125000 0.875000 0.250000 Tl\n0.125000 0.875000 0.750000 Tl\n0.625000 0.875000 0.750000 Tl\n0.369503 0.123872 0.246903 Cl\n0.877400 0.123031 0.246903 Cl\n0.373031 0.119503 0.746903 Cl\n0.880497 0.626128 0.253097 Cl\n0.373872 0.627400 0.746903 Cl\n0.372600 0.626969 0.253097 Cl\n0.876969 0.630497 0.753097 Cl\n0.876128 0.122600 0.753097 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Tl",
"Cl"
],
"chemical_system": "Cl-Rb-Tl",
"density": 4.14013372777711,
"density_atomic": 0.027644604175511348,
"volume": 578.7747908567783,
"volume_molar": 21.784145367994252,
"formula_full": "Rb4 Tl4 Cl8",
"formula_reduced": "RbTlCl2",
"formula_anonymous": "ABC2",
"energy": -56.71816176,
"energy_per_atom": -3.54488511,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.80616176,
"band_gap": 4.0858,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.149000Z",
"spacegroup": 227
},
{
"id": "mp-1211535",
"created_at": "2022-09-04T14:42:18.867432Z",
"structure_string": "La8 Rh2\n1.0\n-5.668819 -5.668819 0.000000\n-5.668819 0.000000 -5.668819\n0.000000 -5.668819 -5.668819\nLa Rh\n8 2\ndirect\n0.613290 0.613290 0.613290 La\n0.160130 0.613290 0.613290 La\n0.613290 0.160130 0.613290 La\n0.589870 0.136710 0.136710 La\n0.136710 0.136710 0.136710 La\n0.613290 0.613290 0.160130 La\n0.136710 0.589870 0.136710 La\n0.136710 0.136710 0.589870 La\n0.000000 0.000000 0.000000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 10,
"nelements": 2,
"elements": [
"La",
"Rh"
],
"chemical_system": "La-Rh",
"density": 6.0026795897556084,
"density_atomic": 0.027446832536545132,
"volume": 364.3407663410748,
"volume_molar": 21.94111379512223,
"formula_full": "La8 Rh2",
"formula_reduced": "La4Rh",
"formula_anonymous": "AB4",
"energy": -54.4909027,
"energy_per_atom": -5.44909027,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.4909027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.585000Z",
"spacegroup": 227
},
{
"id": "mp-3910",
"created_at": "2022-09-04T14:42:19.635346Z",
"structure_string": "Ce2 Al40 Cr4\n1.0\n0.000000 7.222355 7.222355\n7.222355 0.000000 7.222355\n7.222355 7.222355 0.000000\nCe Al Cr\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.750000 Ce\n0.568428 0.298844 0.298843 Al\n0.298844 0.568428 0.833885 Al\n0.298843 0.833885 0.568428 Al\n0.833885 0.298844 0.298843 Al\n0.298843 0.298844 0.568428 Al\n0.568428 0.833885 0.298844 Al\n0.833885 0.568428 0.298843 Al\n0.298844 0.298844 0.833885 Al\n0.298843 0.568428 0.298843 Al\n0.833885 0.298844 0.568428 Al\n0.568428 0.298843 0.833885 Al\n0.298843 0.833885 0.298843 Al\n0.681572 0.951157 0.951157 Al\n0.951156 0.681572 0.416115 Al\n0.951156 0.416115 0.681572 Al\n0.416115 0.951156 0.951156 Al\n0.951156 0.951157 0.681572 Al\n0.681572 0.416115 0.951157 Al\n0.416115 0.681572 0.951156 Al\n0.951156 0.951156 0.416115 Al\n0.951156 0.681572 0.951157 Al\n0.416115 0.951156 0.681572 Al\n0.681572 0.951156 0.416115 Al\n0.951156 0.416115 0.951157 Al\n0.863779 0.863779 0.136221 Al\n0.136221 0.136221 0.863779 Al\n0.863779 0.136221 0.863779 Al\n0.136221 0.863779 0.136221 Al\n0.136221 0.863779 0.863779 Al\n0.863779 0.136221 0.136221 Al\n0.386221 0.386221 0.113779 Al\n0.113779 0.113779 0.386221 Al\n0.386221 0.113779 0.386221 Al\n0.113779 0.386221 0.113779 Al\n0.113779 0.386221 0.386221 Al\n0.386221 0.113779 0.113779 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Cr"
],
"chemical_system": "Al-Ce-Cr",
"density": 3.454490844338154,
"density_atomic": 0.06105079752194219,
"volume": 753.470910571925,
"volume_molar": 9.864147569629358,
"formula_full": "Ce2 Al40 Cr4",
"formula_reduced": "Ce(Al10Cr)2",
"formula_anonymous": "AB2C20",
"energy": -208.15773668,
"energy_per_atom": -4.525168188695652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.15773668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4705527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.741000Z",
"spacegroup": 227
},
{
"id": "mp-1001831",
"created_at": "2022-09-04T14:42:19.567817Z",
"structure_string": "Li2 B2\n1.0\n0.000000 2.412716 2.412716\n2.412716 0.000000 2.412716\n2.412716 2.412716 0.000000\nLi B\n2 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 B\n0.000000 0.000000 0.000000 B\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"B"
],
"chemical_system": "B-Li",
"density": 2.0988324679780304,
"density_atomic": 0.1424004569422017,
"volume": 28.089797504115758,
"volume_molar": 4.229017862242044,
"formula_full": "Li2 B2",
"formula_reduced": "LiB",
"formula_anonymous": "AB",
"energy": -16.32178297,
"energy_per_atom": -4.0804457425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.32178297,
"band_gap": 1.7264999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.686000Z",
"spacegroup": 227
},
{
"id": "mp-20456",
"created_at": "2022-09-04T14:42:20.742283Z",
"structure_string": "Co6 Se8\n1.0\n0.000000 4.926594 4.926594\n4.926594 0.000000 4.926594\n4.926594 4.926594 0.000000\nCo Se\n6 8\ndirect\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Co\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.882492 0.882492 0.882492 Se\n0.897476 0.367508 0.367508 Se\n0.367508 0.897476 0.367508 Se\n0.367508 0.367508 0.897476 Se\n0.882492 0.352524 0.882492 Se\n0.882492 0.882492 0.352524 Se\n0.352524 0.882492 0.882492 Se\n0.367508 0.367508 0.367508 Se\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Co",
"Se"
],
"chemical_system": "Co-Se",
"density": 6.841291291331613,
"density_atomic": 0.058540674122967803,
"volume": 239.14996213730396,
"volume_molar": 10.287105248139392,
"formula_full": "Co6 Se8",
"formula_reduced": "Co3Se4",
"formula_anonymous": "A3B4",
"energy": -78.43334002,
"energy_per_atom": -5.60238143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.65734002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2901311,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.907000Z",
"spacegroup": 227
}
]
}