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=band_gap&page=12160",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=12158",
"results": [
{
"id": "mp-1035561",
"created_at": "2022-09-04T14:40:23.467273Z",
"structure_string": "Mg14 Fe1 Si1 O16\n1.0\n8.609907 0.000000 0.000000\n0.000000 8.609907 0.000000\n0.000000 0.000000 4.279787\nMg Fe Si O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.252102 0.500000 Mg\n0.000000 0.747898 0.500000 Mg\n0.500000 0.247236 0.500000 Mg\n0.500000 0.752764 0.500000 Mg\n0.252102 0.000000 0.500000 Mg\n0.247236 0.500000 0.500000 Mg\n0.747898 0.000000 0.500000 Mg\n0.752764 0.500000 0.500000 Mg\n0.248588 0.248588 0.000000 Mg\n0.248588 0.751412 0.000000 Mg\n0.751412 0.248588 0.000000 Mg\n0.751412 0.751412 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Si\n0.254235 0.000000 0.000000 O\n0.239516 0.500000 0.000000 O\n0.745765 0.000000 0.000000 O\n0.760484 0.500000 0.000000 O\n0.250016 0.250016 0.500000 O\n0.250016 0.749984 0.500000 O\n0.749984 0.250016 0.500000 O\n0.749984 0.749984 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.254235 0.000000 O\n0.000000 0.745765 0.000000 O\n0.500000 0.239516 0.000000 O\n0.500000 0.760484 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Mg-O-Si",
"density": 3.560088865095988,
"density_atomic": 0.1008627725945792,
"volume": 317.26274399202686,
"volume_molar": 5.9706278194494695,
"formula_full": "Mg14 Fe1 Si1 O16",
"formula_reduced": "Mg14FeSiO16",
"formula_anonymous": "ABC14D16",
"energy": -204.59352111,
"energy_per_atom": -6.3935475346875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.34552111,
"band_gap": 6.7478,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0000014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.743000Z",
"spacegroup": 123
},
{
"id": "mp-6058",
"created_at": "2022-09-04T14:39:11.976065Z",
"structure_string": "K2 Na1 Sc1 F6\n1.0\n0.000000 4.304855 4.304855\n4.304855 0.000000 4.304855\n4.304855 4.304855 0.000000\nK Na Sc F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sc\n0.235826 0.235826 0.764174 F\n0.235826 0.764174 0.764174 F\n0.764175 0.764175 0.235826 F\n0.235826 0.764175 0.235826 F\n0.764174 0.235826 0.764174 F\n0.764174 0.235826 0.235826 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Sc",
"F"
],
"chemical_system": "F-K-Na-Sc",
"density": 2.707312996043321,
"density_atomic": 0.06267501132729736,
"volume": 159.55322206131964,
"volume_molar": 9.608519619648042,
"formula_full": "K2 Na1 Sc1 F6",
"formula_reduced": "K2NaScF6",
"formula_anonymous": "ABC2D6",
"energy": -57.07995066000001,
"energy_per_atom": -5.7079950660000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.30795066,
"band_gap": 6.749700000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.97e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.187000Z",
"spacegroup": 225
},
{
"id": "mp-558186",
"created_at": "2022-09-04T14:47:18.109029Z",
"structure_string": "Rb4 Lu12 F40\n1.0\n4.248266 -6.626872 0.000000\n4.248266 6.626872 0.000000\n0.000000 0.000000 16.141328\nRb Lu F\n4 12 40\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.500000 Rb\n0.479937 0.023462 0.112891 Lu\n0.976538 0.520063 0.112891 Lu\n0.751043 0.748957 0.750000 Lu\n0.023462 0.479937 0.887109 Lu\n0.251043 0.248957 0.750000 Lu\n0.520063 0.976538 0.887109 Lu\n0.748957 0.751043 0.250000 Lu\n0.979937 0.523462 0.387109 Lu\n0.248957 0.251043 0.250000 Lu\n0.476538 0.020063 0.387109 Lu\n0.523462 0.979937 0.612891 Lu\n0.020063 0.476538 0.612891 Lu\n0.430542 0.069458 0.250000 F\n0.231925 0.768075 0.113493 F\n0.995150 0.004850 0.732183 F\n0.089110 0.407481 0.487522 F\n0.291701 0.708299 0.894245 F\n0.702224 0.829943 0.872878 F\n0.410890 0.092519 0.987522 F\n0.092519 0.410890 0.012478 F\n0.930542 0.569458 0.250000 F\n0.708299 0.291701 0.105755 F\n0.910890 0.592519 0.512478 F\n0.208299 0.791701 0.394245 F\n0.081943 0.343269 0.172220 F\n0.843269 0.581943 0.672220 F\n0.768075 0.231925 0.886507 F\n0.829943 0.702224 0.127122 F\n0.504850 0.495150 0.232183 F\n0.581943 0.843269 0.327780 F\n0.004850 0.995150 0.267817 F\n0.569458 0.930542 0.750000 F\n0.918057 0.656731 0.827780 F\n0.797776 0.670057 0.372878 F\n0.069458 0.430542 0.750000 F\n0.495150 0.504850 0.767817 F\n0.202224 0.329943 0.627122 F\n0.592519 0.910890 0.487522 F\n0.589110 0.907481 0.012478 F\n0.268075 0.731925 0.613493 F\n0.329943 0.202224 0.372878 F\n0.407481 0.089110 0.512478 F\n0.170057 0.297776 0.872878 F\n0.731925 0.268075 0.386507 F\n0.156731 0.418057 0.327780 F\n0.656731 0.918057 0.172220 F\n0.791701 0.208299 0.605755 F\n0.343269 0.081943 0.827780 F\n0.670057 0.797776 0.627122 F\n0.907481 0.589110 0.987522 F\n0.418057 0.156731 0.672220 F\n0.297776 0.170057 0.127122 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Rb",
"Lu",
"F"
],
"chemical_system": "F-Lu-Rb",
"density": 5.84926143228604,
"density_atomic": 0.061616707041544254,
"volume": 908.8444139386212,
"volume_molar": 9.77355176728229,
"formula_full": "Rb4 Lu12 F40",
"formula_reduced": "RbLu3F10",
"formula_anonymous": "AB3C10",
"energy": -376.7307203,
"energy_per_atom": -6.727334291071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -358.2507203,
"band_gap": 6.7502,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0110072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.398000Z",
"spacegroup": 64
},
{
"id": "mp-1212010",
"created_at": "2022-09-04T14:44:57.568636Z",
"structure_string": "K8 Dy4 F20\n1.0\n6.707395 0.000000 0.000000\n0.000000 7.303024 0.000000\n0.000000 0.000000 11.058813\nK Dy F\n8 4 20\ndirect\n0.527901 0.497658 0.827762 K\n0.472099 0.502342 0.172238 K\n0.027901 0.502342 0.672238 K\n0.472099 0.997658 0.172238 K\n0.972099 0.497658 0.327762 K\n0.527901 0.002342 0.827762 K\n0.972099 0.002342 0.327762 K\n0.027901 0.997658 0.672238 K\n0.564149 0.750000 0.501245 Dy\n0.435851 0.250000 0.498755 Dy\n0.064149 0.250000 0.998755 Dy\n0.935851 0.750000 0.001245 Dy\n0.835469 0.750000 0.809602 F\n0.164531 0.250000 0.190398 F\n0.335469 0.250000 0.690398 F\n0.664531 0.750000 0.309602 F\n0.367999 0.750000 0.661216 F\n0.632001 0.250000 0.338784 F\n0.867999 0.250000 0.838784 F\n0.132001 0.750000 0.161216 F\n0.892951 0.750000 0.513248 F\n0.107049 0.250000 0.486752 F\n0.392951 0.250000 0.986752 F\n0.607049 0.750000 0.013248 F\n0.643116 0.033575 0.578231 F\n0.356884 0.966425 0.421769 F\n0.143116 0.966425 0.921769 F\n0.356884 0.533575 0.421769 F\n0.856884 0.033575 0.078231 F\n0.643116 0.466425 0.578231 F\n0.856884 0.466425 0.078231 F\n0.143116 0.533575 0.921769 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Dy",
"F"
],
"chemical_system": "Dy-F-K",
"density": 4.116049389090707,
"density_atomic": 0.05907243230382826,
"volume": 541.7078449625004,
"volume_molar": 10.194502791126357,
"formula_full": "K8 Dy4 F20",
"formula_reduced": "K2DyF5",
"formula_anonymous": "AB2C5",
"energy": -186.27225387,
"energy_per_atom": -5.8210079334375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.03225387,
"band_gap": 6.7515,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.317000Z",
"spacegroup": 62
},
{
"id": "mp-1190685",
"created_at": "2022-09-04T14:39:43.813133Z",
"structure_string": "C8 O16\n1.0\n3.990849 0.000000 0.000000\n0.000000 6.801983 0.000000\n0.000000 0.000000 7.135733\nC O\n8 16\ndirect\n0.995569 0.317128 0.582448 C\n0.004431 0.817128 0.917552 C\n0.504431 0.682872 0.082448 C\n0.495569 0.182872 0.417552 C\n0.942454 0.191593 0.915343 C\n0.057546 0.691593 0.584657 C\n0.557546 0.808407 0.415343 C\n0.442454 0.308407 0.084657 C\n0.671361 0.005554 0.417278 O\n0.328639 0.505554 0.082722 O\n0.828639 0.994446 0.917278 O\n0.171361 0.494446 0.582722 O\n0.822338 0.276694 0.747577 O\n0.177662 0.776694 0.752423 O\n0.677662 0.723306 0.247577 O\n0.322338 0.223306 0.252423 O\n0.247284 0.171968 0.559271 O\n0.752716 0.671968 0.940729 O\n0.252716 0.828032 0.059271 O\n0.747284 0.328032 0.440729 O\n0.784412 0.291404 0.063628 O\n0.215588 0.791404 0.436372 O\n0.715588 0.708596 0.563628 O\n0.284412 0.208596 0.936372 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"C",
"O"
],
"chemical_system": "C-O",
"density": 3.0181866189979463,
"density_atomic": 0.12390014428136202,
"volume": 193.7043749158108,
"volume_molar": 4.86047921487844,
"formula_full": "C8 O16",
"formula_reduced": "CO2",
"formula_anonymous": "AB2",
"energy": -183.21258278,
"energy_per_atom": -7.633857615833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.22058278,
"band_gap": 6.752400000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004772,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.272000Z",
"spacegroup": 19
},
{
"id": "mp-1746",
"created_at": "2022-09-04T14:42:38.739350Z",
"structure_string": "Mg4 F8\n1.0\n5.012339 0.000000 0.000000\n0.000000 5.012339 0.000000\n0.000000 0.000000 5.012339\nMg F\n4 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.339927 0.160073 0.839927 F\n0.160073 0.839927 0.339927 F\n0.839927 0.339927 0.160073 F\n0.660073 0.660073 0.660073 F\n0.339927 0.339927 0.339927 F\n0.160073 0.660073 0.839927 F\n0.839927 0.160073 0.660073 F\n0.660073 0.839927 0.160073 F\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"F"
],
"chemical_system": "F-Mg",
"density": 3.2861578414841595,
"density_atomic": 0.09529276708661025,
"volume": 125.92771064243911,
"volume_molar": 6.319619992277652,
"formula_full": "Mg4 F8",
"formula_reduced": "MgF2",
"formula_anonymous": "AB2",
"energy": -66.85297455,
"energy_per_atom": -5.5710812125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.15697455,
"band_gap": 6.7527,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001223,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.980000Z",
"spacegroup": 205
},
{
"id": "mp-570227",
"created_at": "2022-09-04T14:39:30.725432Z",
"structure_string": "Be24 Cl48\n1.0\n-9.894357 9.894357 9.894357\n9.894357 -9.894357 9.894357\n9.894357 9.894357 -9.894357\nBe Cl\n24 48\ndirect\n0.643970 0.124028 0.384807 Be\n0.356030 0.480058 0.740836 Be\n0.124028 0.643970 0.384807 Be\n0.480058 0.740836 0.356030 Be\n0.739221 0.259164 0.615193 Be\n0.643970 0.384807 0.124028 Be\n0.260779 0.519942 0.875972 Be\n0.124028 0.384807 0.643970 Be\n0.519942 0.875972 0.260779 Be\n0.519942 0.260779 0.875972 Be\n0.259164 0.739221 0.615193 Be\n0.740836 0.356030 0.480058 Be\n0.259164 0.615193 0.739221 Be\n0.384807 0.643970 0.124028 Be\n0.260779 0.875972 0.519942 Be\n0.875972 0.519942 0.260779 Be\n0.356030 0.740836 0.480058 Be\n0.739221 0.615193 0.259164 Be\n0.384807 0.124028 0.643970 Be\n0.875972 0.260779 0.519942 Be\n0.615193 0.739221 0.259164 Be\n0.480058 0.356030 0.740836 Be\n0.615193 0.259164 0.739221 Be\n0.740836 0.480058 0.356030 Be\n0.130454 0.500000 0.630454 Cl\n0.132017 0.401760 0.770240 Cl\n0.229760 0.361777 0.631520 Cl\n0.368480 0.730257 0.598240 Cl\n0.869546 0.369546 0.500000 Cl\n0.000000 0.263901 0.532936 Cl\n0.730964 0.467064 0.467064 Cl\n0.532936 0.000000 0.263901 Cl\n0.229760 0.631520 0.361777 Cl\n0.631520 0.229760 0.361777 Cl\n0.263901 0.532936 0.000000 Cl\n0.132017 0.770240 0.401760 Cl\n0.467064 0.730964 0.467064 Cl\n0.361777 0.631520 0.229760 Cl\n0.269743 0.867983 0.638223 Cl\n0.269036 0.736099 0.736099 Cl\n0.401760 0.132017 0.770240 Cl\n0.500000 0.630454 0.130454 Cl\n0.532936 0.263901 0.000000 Cl\n0.269743 0.638223 0.867983 Cl\n0.770240 0.132017 0.401760 Cl\n0.869546 0.500000 0.369546 Cl\n0.630454 0.130454 0.500000 Cl\n0.631520 0.361777 0.229760 Cl\n0.263901 0.000000 0.532936 Cl\n0.598240 0.368480 0.730257 Cl\n0.500000 0.369546 0.869546 Cl\n0.368480 0.598240 0.730257 Cl\n0.500000 0.869546 0.369546 Cl\n0.361777 0.229760 0.631520 Cl\n0.730257 0.368480 0.598240 Cl\n0.369546 0.500000 0.869546 Cl\n0.867983 0.638223 0.269743 Cl\n0.630454 0.500000 0.130454 Cl\n0.000000 0.532936 0.263901 Cl\n0.736099 0.269036 0.736099 Cl\n0.770240 0.401760 0.132017 Cl\n0.638223 0.867983 0.269743 Cl\n0.500000 0.130454 0.630454 Cl\n0.401760 0.770240 0.132017 Cl\n0.867983 0.269743 0.638223 Cl\n0.130454 0.630454 0.500000 Cl\n0.467064 0.467064 0.730964 Cl\n0.598240 0.730257 0.368480 Cl\n0.736099 0.736099 0.269036 Cl\n0.638223 0.269743 0.867983 Cl\n0.730257 0.598240 0.368480 Cl\n0.369546 0.869546 0.500000 Cl\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Be",
"Cl"
],
"chemical_system": "Be-Cl",
"density": 0.822021572990257,
"density_atomic": 0.018582741116463346,
"volume": 3874.56293712297,
"volume_molar": 32.40717137615771,
"formula_full": "Be24 Cl48",
"formula_reduced": "BeCl2",
"formula_anonymous": "AB2",
"energy": -310.33813583,
"energy_per_atom": -4.3102518865277775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.86613583,
"band_gap": 6.7574000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.438000Z",
"spacegroup": 217
},
{
"id": "mp-17434",
"created_at": "2022-09-04T14:42:25.841310Z",
"structure_string": "K8 Sm4 F20\n1.0\n6.765132 0.000000 0.000000\n0.000000 7.459446 0.000000\n0.000000 0.000000 11.075140\nK Sm F\n8 4 20\ndirect\n0.527992 0.996967 0.827986 K\n0.472008 0.496967 0.172014 K\n0.972008 0.996967 0.327986 K\n0.027992 0.496967 0.672014 K\n0.527992 0.503033 0.827986 K\n0.472008 0.003033 0.172014 K\n0.972008 0.503033 0.327986 K\n0.027992 0.003033 0.672014 K\n0.565223 0.250000 0.502561 Sm\n0.434777 0.750000 0.497439 Sm\n0.934777 0.250000 0.002561 Sm\n0.065223 0.750000 0.997439 Sm\n0.866354 0.750000 0.832239 F\n0.133646 0.250000 0.167761 F\n0.633646 0.750000 0.332239 F\n0.366354 0.250000 0.667761 F\n0.835345 0.250000 0.805475 F\n0.164655 0.750000 0.194525 F\n0.664655 0.250000 0.305475 F\n0.335345 0.750000 0.694525 F\n0.646037 0.966418 0.579484 F\n0.353963 0.466418 0.420516 F\n0.853963 0.966418 0.079484 F\n0.146037 0.466418 0.920516 F\n0.398713 0.750000 0.987607 F\n0.601287 0.250000 0.012393 F\n0.101287 0.750000 0.487607 F\n0.898713 0.250000 0.512393 F\n0.146037 0.033582 0.920516 F\n0.853963 0.533582 0.079484 F\n0.353963 0.033582 0.420516 F\n0.646037 0.533582 0.579484 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Sm",
"F"
],
"chemical_system": "F-K-Sm",
"density": 3.845178994270242,
"density_atomic": 0.057255591311552195,
"volume": 558.8973804475146,
"volume_molar": 10.51799592328189,
"formula_full": "K8 Sm4 F20",
"formula_reduced": "K2SmF5",
"formula_anonymous": "AB2C5",
"energy": -185.71818762,
"energy_per_atom": -5.803693363125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.47818762,
"band_gap": 6.7623,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.971000Z",
"spacegroup": 62
},
{
"id": "mp-8590",
"created_at": "2022-09-04T14:42:21.495337Z",
"structure_string": "K4 Hf2 F12\n1.0\n6.575563 0.000000 0.000000\n0.000000 6.575563 0.000000\n0.000000 0.000000 8.841268\nK Hf F\n4 2 12\ndirect\n0.000000 0.500000 0.250000 K\n0.500000 0.000000 0.250000 K\n0.500000 0.000000 0.750000 K\n0.000000 0.500000 0.750000 K\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Hf\n0.397257 0.211890 0.500000 F\n0.602743 0.788110 0.500000 F\n0.711890 0.897257 0.000000 F\n0.211890 0.602743 0.500000 F\n0.788110 0.397257 0.500000 F\n0.102743 0.711890 0.000000 F\n0.000000 0.000000 0.226688 F\n0.500000 0.500000 0.273312 F\n0.000000 0.000000 0.773312 F\n0.500000 0.500000 0.726688 F\n0.288110 0.102743 0.000000 F\n0.897257 0.288110 0.000000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Hf",
"F"
],
"chemical_system": "F-Hf-K",
"density": 3.2202850341161526,
"density_atomic": 0.04708602877565067,
"volume": 382.2790001204824,
"volume_molar": 12.789655268431122,
"formula_full": "K4 Hf2 F12",
"formula_reduced": "K2HfF6",
"formula_anonymous": "AB2C6",
"energy": -114.42935257,
"energy_per_atom": -6.357186253888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.88535257,
"band_gap": 6.7637,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003352,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.955000Z",
"spacegroup": 128
},
{
"id": "mp-849790",
"created_at": "2022-09-04T14:47:29.848741Z",
"structure_string": "Si4 H84 C24 N8 O4 F20\n1.0\n13.616020 0.000000 0.000000\n0.000000 7.958504 0.000000\n0.000000 1.286997 11.070634\nSi H C N O F\n4 84 24 8 4 20\ndirect\n0.429471 0.685150 0.808253 Si\n0.070529 0.685150 0.308253 Si\n0.929471 0.314850 0.691747 Si\n0.570529 0.314850 0.191747 Si\n0.601440 0.975198 0.630294 H\n0.544536 0.926116 0.849126 H\n0.209539 0.894220 0.894369 H\n0.948051 0.901046 0.822014 H\n0.482508 0.843638 0.982240 H\n0.898560 0.975198 0.130294 H\n0.818823 0.926853 0.517746 H\n0.382937 0.892323 0.510515 H\n0.955464 0.926116 0.349126 H\n0.290461 0.894220 0.394369 H\n0.715222 0.831360 0.820813 H\n0.551949 0.901046 0.322014 H\n0.950700 0.770563 0.964731 H\n0.017492 0.843638 0.482240 H\n0.681177 0.926853 0.017746 H\n0.101658 0.771900 0.769510 H\n0.892111 0.794167 0.624134 H\n0.117063 0.892323 0.010515 H\n0.242080 0.762585 0.672445 H\n0.784778 0.831360 0.320813 H\n0.549300 0.770563 0.464731 H\n0.162195 0.737069 0.574290 H\n0.775212 0.720754 0.580487 H\n0.937819 0.674206 0.826788 H\n0.398342 0.771900 0.269510 H\n0.607889 0.794167 0.124134 H\n0.257920 0.762585 0.172445 H\n0.649451 0.652039 0.776576 H\n0.594870 0.595363 0.982900 H\n0.745721 0.619939 0.885725 H\n0.337805 0.737069 0.074290 H\n0.724788 0.720754 0.080487 H\n0.562181 0.674206 0.326788 H\n0.194453 0.587628 0.901076 H\n0.850549 0.652039 0.276576 H\n0.905130 0.595363 0.482900 H\n0.754279 0.619939 0.385725 H\n0.398156 0.587057 0.515885 H\n0.305547 0.587628 0.401076 H\n0.075510 0.496244 0.877743 H\n0.575510 0.503756 0.622257 H\n0.101844 0.587057 0.015885 H\n0.898156 0.412943 0.984115 H\n0.424490 0.496244 0.377743 H\n0.924490 0.503756 0.122257 H\n0.694453 0.412372 0.598924 H\n0.601844 0.412943 0.484115 H\n0.245721 0.380061 0.614275 H\n0.094870 0.404637 0.517100 H\n0.149451 0.347961 0.723424 H\n0.805547 0.412372 0.098924 H\n0.437819 0.325794 0.673212 H\n0.275212 0.279246 0.919513 H\n0.662195 0.262931 0.925710 H\n0.254279 0.380061 0.114275 H\n0.405130 0.404637 0.017100 H\n0.350549 0.347961 0.223424 H\n0.742080 0.237415 0.827555 H\n0.392111 0.205833 0.875866 H\n0.601658 0.228100 0.730490 H\n0.062181 0.325794 0.173212 H\n0.224788 0.279246 0.419513 H\n0.837805 0.262931 0.425710 H\n0.450700 0.229437 0.535269 H\n0.215222 0.168640 0.679187 H\n0.757920 0.237415 0.327555 H\n0.882937 0.107677 0.989485 H\n0.107889 0.205833 0.375866 H\n0.898342 0.228100 0.230490 H\n0.318823 0.073147 0.982254 H\n0.982508 0.156362 0.517760 H\n0.049300 0.229437 0.035269 H\n0.448051 0.098954 0.677986 H\n0.284778 0.168640 0.179187 H\n0.709539 0.105780 0.605631 H\n0.044536 0.073884 0.650874 H\n0.617063 0.107677 0.489485 H\n0.181177 0.073147 0.482254 H\n0.101440 0.024802 0.869706 H\n0.517492 0.156362 0.017760 H\n0.051949 0.098954 0.177986 H\n0.790461 0.105780 0.105631 H\n0.455464 0.073884 0.150874 H\n0.398560 0.024802 0.369706 H\n0.130855 0.904566 0.912925 C\n0.369145 0.904566 0.412925 C\n0.520855 0.808343 0.902393 C\n0.970842 0.778470 0.868913 C\n0.839615 0.796504 0.549846 C\n0.979145 0.808343 0.402393 C\n0.686437 0.704671 0.850694 C\n0.529158 0.778470 0.368913 C\n0.660385 0.796504 0.049846 C\n0.813563 0.704671 0.350694 C\n0.115358 0.595135 0.918360 C\n0.384642 0.595135 0.418360 C\n0.615358 0.404865 0.581640 C\n0.884642 0.404865 0.081640 C\n0.186437 0.295329 0.649306 C\n0.339615 0.203496 0.950154 C\n0.470842 0.221530 0.631087 C\n0.313563 0.295329 0.149306 C\n0.020855 0.191657 0.597607 C\n0.160385 0.203496 0.450154 C\n0.029158 0.221530 0.131087 C\n0.479145 0.191657 0.097607 C\n0.630855 0.095434 0.587075 C\n0.869145 0.095434 0.087075 C\n0.079784 0.763209 0.861177 N\n0.613426 0.718624 0.948697 N\n0.420216 0.763209 0.361177 N\n0.886574 0.718624 0.448697 N\n0.113426 0.281376 0.551303 N\n0.579784 0.236791 0.638823 N\n0.386574 0.281376 0.051303 N\n0.920216 0.236791 0.138823 N\n0.177278 0.803018 0.641630 O\n0.322722 0.803018 0.141630 O\n0.677278 0.196982 0.858370 O\n0.822722 0.196982 0.358370 O\n0.360430 0.868373 0.782316 F\n0.139570 0.868373 0.282316 F\n0.495124 0.738016 0.675401 F\n0.358328 0.623146 0.941171 F\n0.004876 0.738016 0.175401 F\n0.343394 0.584810 0.727329 F\n0.141672 0.623146 0.441171 F\n0.493325 0.496622 0.837123 F\n0.156606 0.584810 0.227329 F\n0.993325 0.503378 0.662877 F\n0.006675 0.496622 0.337123 F\n0.843394 0.415190 0.772671 F\n0.506675 0.503378 0.162877 F\n0.858328 0.376854 0.558829 F\n0.656606 0.415190 0.272671 F\n0.995124 0.261984 0.824599 F\n0.641672 0.376854 0.058829 F\n0.504876 0.261984 0.324599 F\n0.860430 0.131627 0.717684 F\n0.639570 0.131627 0.217684 F\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Si",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Si",
"density": 1.4413339195198263,
"density_atomic": 0.12003513341468279,
"volume": 1199.6487686861337,
"volume_molar": 5.016981769158735,
"formula_full": "Si4 H84 C24 N8 O4 F20",
"formula_reduced": "SiH21C6N2OF5",
"formula_anonymous": "ABC2D5E6F21",
"energy": -773.384791,
"energy_per_atom": -5.370727715277777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -758.508791,
"band_gap": 6.7652,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.392000Z",
"spacegroup": 14
},
{
"id": "mp-981",
"created_at": "2022-09-04T14:43:16.797345Z",
"structure_string": "Sr1 F2\n1.0\n0.000000 2.932949 2.932949\n2.932949 0.000000 2.932949\n2.932949 2.932949 0.000000\nSr F\n1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.750000 0.750000 F\n0.250000 0.250000 0.250000 F\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Sr",
"F"
],
"chemical_system": "F-Sr",
"density": 4.133836694658418,
"density_atomic": 0.059453540914145925,
"volume": 50.459568158138126,
"volume_molar": 10.12915407123739,
"formula_full": "Sr1 F2",
"formula_reduced": "SrF2",
"formula_anonymous": "AB2",
"energy": -18.21012674,
"energy_per_atom": -6.070042246666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.28612674,
"band_gap": 6.7674,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.561000Z",
"spacegroup": 225
},
{
"id": "mp-1211957",
"created_at": "2022-09-04T14:45:21.679554Z",
"structure_string": "K8 Lu4 F20\n1.0\n6.609759 0.000000 0.000000\n0.000000 7.156484 0.000000\n0.000000 0.000000 11.060029\nK Lu F\n8 4 20\ndirect\n0.526216 0.497828 0.826706 K\n0.473784 0.502172 0.173294 K\n0.026216 0.502172 0.673294 K\n0.473784 0.997828 0.173294 K\n0.973784 0.497828 0.326706 K\n0.526216 0.002172 0.826706 K\n0.973784 0.002172 0.326706 K\n0.026216 0.997828 0.673294 K\n0.565282 0.750000 0.500049 Lu\n0.434718 0.250000 0.499951 Lu\n0.065282 0.250000 0.999951 Lu\n0.934718 0.750000 0.000049 Lu\n0.834177 0.750000 0.812482 F\n0.165823 0.250000 0.187518 F\n0.334177 0.250000 0.687518 F\n0.665823 0.750000 0.312482 F\n0.370541 0.750000 0.657169 F\n0.629459 0.250000 0.342831 F\n0.870541 0.250000 0.842831 F\n0.129459 0.750000 0.157169 F\n0.890490 0.750000 0.513302 F\n0.109510 0.250000 0.486698 F\n0.390490 0.250000 0.986698 F\n0.609510 0.750000 0.013302 F\n0.639946 0.033908 0.577278 F\n0.360054 0.966092 0.422722 F\n0.139946 0.966092 0.922722 F\n0.360054 0.533908 0.422722 F\n0.860054 0.033908 0.077278 F\n0.639946 0.466092 0.577278 F\n0.860054 0.466092 0.077278 F\n0.139946 0.533908 0.922722 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Lu",
"F"
],
"chemical_system": "F-K-Lu",
"density": 4.4201896021005185,
"density_atomic": 0.0611657609542893,
"volume": 523.1685096489587,
"volume_molar": 9.845607519704524,
"formula_full": "K8 Lu4 F20",
"formula_reduced": "K2LuF5",
"formula_anonymous": "AB2C5",
"energy": -186.476269,
"energy_per_atom": -5.82738340625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.236269,
"band_gap": 6.7715,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.014399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.462000Z",
"spacegroup": 62
}
]
}