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=12173",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=12171",
"results": [
{
"id": "mp-556934",
"created_at": "2022-09-04T14:42:09.520810Z",
"structure_string": "K4 Na4 Si4 F24\n1.0\n5.546397 0.000000 0.000000\n0.000000 9.520804 0.000000\n0.000000 0.000000 9.899183\nK Na Si F\n4 4 4 24\ndirect\n0.750000 0.985971 0.323947 K\n0.250000 0.514029 0.823947 K\n0.250000 0.014029 0.676053 K\n0.750000 0.485971 0.176053 K\n0.750000 0.126822 0.946966 Na\n0.750000 0.626822 0.553034 Na\n0.250000 0.373178 0.446966 Na\n0.250000 0.873178 0.053034 Na\n0.750000 0.271834 0.578002 Si\n0.250000 0.228166 0.078002 Si\n0.750000 0.771834 0.921998 Si\n0.250000 0.728166 0.421998 Si\n0.529406 0.171157 0.503883 F\n0.969404 0.377260 0.645402 F\n0.750000 0.165733 0.717090 F\n0.970594 0.671157 0.996117 F\n0.030596 0.622740 0.354598 F\n0.970594 0.171157 0.503883 F\n0.250000 0.620829 0.563708 F\n0.029406 0.828843 0.496117 F\n0.250000 0.834267 0.282910 F\n0.250000 0.334267 0.217090 F\n0.469404 0.122740 0.145402 F\n0.529406 0.671157 0.996117 F\n0.750000 0.665733 0.782910 F\n0.030596 0.122740 0.145402 F\n0.470594 0.828843 0.496117 F\n0.750000 0.879171 0.063708 F\n0.029406 0.328843 0.003883 F\n0.469404 0.622740 0.354598 F\n0.470594 0.328843 0.003883 F\n0.969404 0.877260 0.854598 F\n0.250000 0.120829 0.936292 F\n0.750000 0.379171 0.436292 F\n0.530596 0.877260 0.854598 F\n0.530596 0.377260 0.645402 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Na",
"Si",
"F"
],
"chemical_system": "F-K-Na-Si",
"density": 2.594205049675031,
"density_atomic": 0.06886817446132319,
"volume": 522.737828925868,
"volume_molar": 8.744446628801047,
"formula_full": "K4 Na4 Si4 F24",
"formula_reduced": "KNaSiF6",
"formula_anonymous": "ABCD6",
"energy": -199.673539,
"energy_per_atom": -5.5464871944444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.585539,
"band_gap": 6.9998000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0083367,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.920000Z",
"spacegroup": 62
},
{
"id": "mp-1228596",
"created_at": "2022-09-04T14:39:09.236675Z",
"structure_string": "Al1 H12 C4 N1 F4\n1.0\n6.302127 0.000000 0.000000\n0.048777 6.341674 0.000000\n0.055312 0.001481 6.347304\nAl H C N F\n1 12 4 1 4\ndirect\n0.000104 0.010660 0.010602 Al\n0.532044 0.734518 0.734869 H\n0.734562 0.532587 0.733895 H\n0.734493 0.733985 0.532602 H\n0.466918 0.265353 0.733930 H\n0.263706 0.466695 0.735279 H\n0.265634 0.265900 0.533701 H\n0.467028 0.734272 0.265088 H\n0.265947 0.533553 0.266466 H\n0.264123 0.735748 0.466692 H\n0.534024 0.265636 0.266292 H\n0.735583 0.465834 0.264291 H\n0.735989 0.264801 0.465672 H\n0.635995 0.636332 0.636503 C\n0.362941 0.363785 0.636982 C\n0.363283 0.637240 0.363926 C\n0.637619 0.363154 0.363197 C\n0.500029 0.500169 0.500121 N\n0.173099 0.863672 0.863382 F\n0.867423 0.184797 0.854417 F\n0.142648 0.141291 0.195631 F\n0.816807 0.854118 0.130561 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Al",
"H",
"C",
"N",
"F"
],
"chemical_system": "Al-C-F-H-N",
"density": 1.159407672422558,
"density_atomic": 0.08672460251824637,
"volume": 253.67657344259746,
"volume_molar": 6.943981967208181,
"formula_full": "Al1 H12 C4 N1 F4",
"formula_reduced": "AlH12C4NF4",
"formula_anonymous": "ABC4D4E12",
"energy": -119.53588387,
"energy_per_atom": -5.433449266818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.32688387,
"band_gap": 7.0013000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.766000Z",
"spacegroup": 1
},
{
"id": "mp-698060",
"created_at": "2022-09-04T14:48:04.281918Z",
"structure_string": "P8 H8 O8 F16\n1.0\n6.006622 0.000000 0.000000\n0.000000 6.494455 0.000000\n0.000000 0.000000 14.867305\nP H O F\n8 8 8 16\ndirect\n0.547393 0.310978 0.644849 P\n0.952607 0.689022 0.144849 P\n0.047393 0.189022 0.355151 P\n0.452607 0.810978 0.855151 P\n0.452607 0.689022 0.355151 P\n0.047393 0.310978 0.855151 P\n0.952607 0.810978 0.644849 P\n0.547393 0.189022 0.144849 P\n0.415331 0.149141 0.676102 H\n0.084669 0.850859 0.176102 H\n0.915331 0.350859 0.323898 H\n0.584669 0.649141 0.823898 H\n0.584669 0.850859 0.323898 H\n0.915331 0.149141 0.823898 H\n0.084669 0.649141 0.676102 H\n0.415331 0.350859 0.176102 H\n0.708016 0.408173 0.706059 O\n0.791984 0.591827 0.206059 O\n0.208016 0.091827 0.293941 O\n0.291984 0.908173 0.793941 O\n0.291984 0.591827 0.293941 O\n0.208016 0.408173 0.793941 O\n0.791984 0.908173 0.706059 O\n0.708016 0.091827 0.206059 O\n0.378280 0.465713 0.600806 F\n0.121720 0.534287 0.100806 F\n0.878280 0.034287 0.399194 F\n0.621720 0.965713 0.899194 F\n0.621720 0.534287 0.399194 F\n0.878280 0.465713 0.899194 F\n0.121720 0.965713 0.600806 F\n0.378280 0.034287 0.100806 F\n0.654396 0.224468 0.556285 F\n0.845604 0.775532 0.056285 F\n0.154396 0.275532 0.443715 F\n0.345604 0.724468 0.943715 F\n0.345604 0.775532 0.443715 F\n0.154396 0.224468 0.943715 F\n0.845604 0.724468 0.556285 F\n0.654396 0.275532 0.056285 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-P",
"density": 1.9693399671850735,
"density_atomic": 0.06896912655519273,
"volume": 579.9696472593414,
"volume_molar": 8.731647130808255,
"formula_full": "P8 H8 O8 F16",
"formula_reduced": "PHOF2",
"formula_anonymous": "ABCD2",
"energy": -228.18894125,
"energy_per_atom": -5.70472353125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.86894125,
"band_gap": 7.0025,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.69e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.162000Z",
"spacegroup": 61
},
{
"id": "mp-560570",
"created_at": "2022-09-04T14:47:23.769010Z",
"structure_string": "Rb2 Na1 Al6 F21\n1.0\n3.540964 6.125731 0.000000\n-3.540964 6.125731 0.000000\n0.000000 4.077943 9.517622\nRb Na Al F\n2 1 6 21\ndirect\n0.134163 0.136898 0.593508 Rb\n0.863102 0.865837 0.406492 Rb\n0.514077 0.485923 0.500000 Na\n0.456539 0.914770 0.192124 Al\n0.085230 0.543461 0.807876 Al\n0.959000 0.416051 0.189986 Al\n0.460879 0.411563 0.190766 Al\n0.588437 0.539121 0.809234 Al\n0.583949 0.041000 0.810014 Al\n0.679782 0.567100 0.624877 F\n0.432900 0.320218 0.375123 F\n0.165736 0.490071 0.203942 F\n0.509929 0.834264 0.796058 F\n0.869704 0.456373 0.828885 F\n0.512865 0.957413 0.000714 F\n0.756407 0.342933 0.168700 F\n0.137173 0.595384 0.622036 F\n0.875554 0.832383 0.811917 F\n0.750456 0.708588 0.186051 F\n0.657067 0.243593 0.831300 F\n0.492721 0.507279 0.000000 F\n0.879112 0.350295 0.374413 F\n0.301924 0.625770 0.794813 F\n0.404616 0.862827 0.377964 F\n0.291412 0.249544 0.813949 F\n0.543627 0.130296 0.171115 F\n0.374230 0.698076 0.205187 F\n0.167617 0.124446 0.188083 F\n0.042587 0.487135 0.999286 F\n0.649705 0.120888 0.625587 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Al",
"F"
],
"chemical_system": "Al-F-Na-Rb",
"density": 3.0355138211881774,
"density_atomic": 0.07265798900973655,
"volume": 412.8933433043384,
"volume_molar": 8.288339440819097,
"formula_full": "Rb2 Na1 Al6 F21",
"formula_reduced": "Rb2NaAl6F21",
"formula_anonymous": "AB2C6D21",
"energy": -178.10639897,
"energy_per_atom": -5.936879965666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.40439897,
"band_gap": 7.004300000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.761000Z",
"spacegroup": 5
},
{
"id": "mp-752675",
"created_at": "2022-09-04T14:44:51.119732Z",
"structure_string": "Ba2 Y2 F10\n1.0\n8.189228 2.240117 0.000000\n-8.189228 2.240117 0.000000\n0.000000 0.284573 5.983791\nBa Y F\n2 2 10\ndirect\n0.327499 0.672501 0.750000 Ba\n0.672501 0.327499 0.250000 Ba\n0.073368 0.926632 0.750000 Y\n0.926632 0.073368 0.250000 Y\n0.739107 0.807950 0.591730 F\n0.807950 0.739107 0.091730 F\n0.804811 0.171130 0.011754 F\n0.617398 0.382602 0.750000 F\n0.828870 0.195189 0.488246 F\n0.171130 0.804811 0.511754 F\n0.382602 0.617398 0.250000 F\n0.195189 0.828870 0.988246 F\n0.192050 0.260893 0.908270 F\n0.260893 0.192050 0.408270 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Y",
"F"
],
"chemical_system": "Ba-F-Y",
"density": 4.859238027808866,
"density_atomic": 0.0637687581133452,
"volume": 219.54324365413902,
"volume_molar": 9.443716544230012,
"formula_full": "Ba2 Y2 F10",
"formula_reduced": "BaYF5",
"formula_anonymous": "ABC5",
"energy": -96.6937634,
"energy_per_atom": -6.906697385714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.0737634,
"band_gap": 7.0045,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.99e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.728000Z",
"spacegroup": 15
},
{
"id": "mp-1102911",
"created_at": "2022-09-04T14:42:17.209151Z",
"structure_string": "Sr4 F8\n1.0\n3.830792 0.000000 0.000000\n0.000000 6.372042 0.000000\n0.000000 0.000000 7.521377\nSr F\n4 8\ndirect\n0.750000 0.251454 0.386083 Sr\n0.750000 0.751454 0.113917 Sr\n0.250000 0.748546 0.613917 Sr\n0.250000 0.248546 0.886083 Sr\n0.750000 0.142607 0.071381 F\n0.750000 0.642607 0.428619 F\n0.250000 0.857393 0.928619 F\n0.250000 0.357393 0.571381 F\n0.750000 0.526455 0.833088 F\n0.750000 0.026455 0.666912 F\n0.250000 0.473545 0.166912 F\n0.250000 0.973545 0.333088 F\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Sr",
"F"
],
"chemical_system": "F-Sr",
"density": 4.5445645619890485,
"density_atomic": 0.06536069880852406,
"volume": 183.5965682550966,
"volume_molar": 9.21370314237616,
"formula_full": "Sr4 F8",
"formula_reduced": "SrF2",
"formula_anonymous": "AB2",
"energy": -72.27011135,
"energy_per_atom": -6.022509279166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.57411135,
"band_gap": 7.010800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.401000Z",
"spacegroup": 62
},
{
"id": "mp-1196282",
"created_at": "2022-09-04T14:46:01.824564Z",
"structure_string": "Cs8 H16 F24\n1.0\n7.501002 0.000000 0.000000\n0.000000 9.293367 0.000000\n0.000000 0.000000 11.604901\nCs H F\n8 16 24\ndirect\n0.015336 0.357188 0.110264 Cs\n0.484664 0.642812 0.610264 Cs\n0.984664 0.857188 0.389736 Cs\n0.515336 0.142812 0.889736 Cs\n0.526875 0.215174 0.338071 Cs\n0.973125 0.784826 0.838071 Cs\n0.473125 0.715174 0.161929 Cs\n0.026875 0.284826 0.661929 Cs\n0.536719 0.412699 0.058983 H\n0.963281 0.587301 0.558983 H\n0.463281 0.912699 0.441017 H\n0.036719 0.087301 0.941017 H\n0.215747 0.490830 0.373623 H\n0.284253 0.509170 0.873623 H\n0.784253 0.990830 0.126377 H\n0.715747 0.009170 0.626377 H\n0.206378 0.023065 0.118994 H\n0.293622 0.976935 0.618994 H\n0.793622 0.523065 0.381006 H\n0.706378 0.476935 0.881006 H\n0.033113 0.261407 0.387640 H\n0.466887 0.738593 0.887640 H\n0.966887 0.761407 0.112360 H\n0.533113 0.238593 0.612360 H\n0.161969 0.353698 0.364858 F\n0.338031 0.646302 0.864858 F\n0.838031 0.853698 0.135142 F\n0.661969 0.146302 0.635142 F\n0.168942 0.044970 0.006064 F\n0.331058 0.955030 0.506064 F\n0.831058 0.544970 0.493936 F\n0.668942 0.455030 0.993936 F\n0.265782 0.593657 0.375053 F\n0.234218 0.406343 0.875053 F\n0.734218 0.093657 0.124947 F\n0.765782 0.906343 0.624947 F\n0.243455 0.010387 0.203052 F\n0.256545 0.989613 0.703052 F\n0.756545 0.510387 0.296948 F\n0.743455 0.489613 0.796948 F\n0.436235 0.379361 0.114402 F\n0.063765 0.620639 0.614402 F\n0.563765 0.879361 0.385598 F\n0.936235 0.120639 0.885598 F\n0.064836 0.685953 0.096067 F\n0.435164 0.314047 0.596067 F\n0.935164 0.185953 0.403933 F\n0.564836 0.814047 0.903933 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Cs",
"H",
"F"
],
"chemical_system": "Cs-F-H",
"density": 3.15150270312842,
"density_atomic": 0.05933451929254938,
"volume": 808.9725942387022,
"volume_molar": 10.149472569766312,
"formula_full": "Cs8 H16 F24",
"formula_reduced": "CsH2F3",
"formula_anonymous": "AB2C3",
"energy": -217.81892959,
"energy_per_atom": -4.5378943664583336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.73092959,
"band_gap": 7.0151,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001731,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.742000Z",
"spacegroup": 19
},
{
"id": "mp-10474",
"created_at": "2022-09-04T14:48:12.131018Z",
"structure_string": "Na1 P1 F6\n1.0\n0.000000 3.948667 3.948667\n3.948667 0.000000 3.948667\n3.948667 3.948667 0.000000\nNa P F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 P\n0.792890 0.792890 0.207110 F\n0.792890 0.207110 0.792890 F\n0.207110 0.207110 0.792890 F\n0.207110 0.792890 0.792890 F\n0.792890 0.207110 0.207110 F\n0.207110 0.792890 0.207110 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"P",
"F"
],
"chemical_system": "F-Na-P",
"density": 2.2649456991037193,
"density_atomic": 0.06496934084368354,
"volume": 123.1350033125321,
"volume_molar": 9.269204030389185,
"formula_full": "Na1 P1 F6",
"formula_reduced": "NaPF6",
"formula_anonymous": "ABC6",
"energy": -42.56120174,
"energy_per_atom": -5.3201502175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.78920174,
"band_gap": 7.0251,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000514,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.121000Z",
"spacegroup": 225
},
{
"id": "mp-568584",
"created_at": "2022-09-04T14:45:07.625639Z",
"structure_string": "N16\n1.0\n5.075173 -4.719850 0.000000\n5.075173 4.719850 0.000000\n0.685769 0.000000 6.896672\nN\n16\ndirect\n0.045713 0.561851 0.724495 N\n0.275505 0.954287 0.438149 N\n0.561851 0.724495 0.045713 N\n0.956668 0.956668 0.956668 N\n0.061851 0.545713 0.224495 N\n0.454287 0.775505 0.938149 N\n0.438149 0.275505 0.954287 N\n0.043332 0.043332 0.043332 N\n0.938149 0.454287 0.775505 N\n0.543332 0.543332 0.543332 N\n0.954287 0.438149 0.275505 N\n0.456668 0.456668 0.456668 N\n0.724495 0.045713 0.561851 N\n0.775505 0.938149 0.454287 N\n0.545713 0.224495 0.061851 N\n0.224495 0.061851 0.545713 N\n",
"nsites": 16,
"nelements": 1,
"elements": [
"N"
],
"chemical_system": "N",
"density": 1.126305725992504,
"density_atomic": 0.04842519382199112,
"volume": 330.4065247279194,
"volume_molar": 12.435966249587196,
"formula_full": "N16",
"formula_reduced": "N",
"formula_anonymous": "A",
"energy": -133.12873838,
"energy_per_atom": -8.32054614875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.12873838,
"band_gap": 7.0262,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0115063,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.625000Z",
"spacegroup": 167
},
{
"id": "mp-1196153",
"created_at": "2022-09-04T14:47:27.888579Z",
"structure_string": "K8 Li8 Y8 F40\n1.0\n-5.953043 0.000000 2.569152\n0.028052 0.000000 -6.430393\n0.000000 -24.140500 0.000000\nK Li Y F\n8 8 8 40\ndirect\n0.833325 0.533095 0.700605 K\n0.166675 0.966905 0.200605 K\n0.166675 0.466905 0.299395 K\n0.833325 0.033095 0.799395 K\n0.743648 0.459350 0.549761 K\n0.256352 0.040650 0.049761 K\n0.256352 0.540650 0.450239 K\n0.743648 0.959350 0.950239 K\n0.342552 0.463072 0.749805 Li\n0.657448 0.036928 0.249805 Li\n0.657448 0.536928 0.250195 Li\n0.342552 0.963072 0.750195 Li\n0.779566 0.948487 0.497799 Li\n0.220434 0.551513 0.997799 Li\n0.220434 0.051513 0.502201 Li\n0.779566 0.448487 0.002201 Li\n0.466062 0.816207 0.625807 Y\n0.533938 0.683793 0.125807 Y\n0.533938 0.183793 0.374193 Y\n0.466062 0.316207 0.874193 Y\n0.102171 0.180546 0.625940 Y\n0.897829 0.319454 0.125940 Y\n0.897829 0.819454 0.374060 Y\n0.102171 0.680546 0.874060 Y\n0.117463 0.545160 0.612334 F\n0.882537 0.954840 0.112334 F\n0.882537 0.454840 0.387666 F\n0.117463 0.045160 0.887666 F\n0.502975 0.768710 0.721130 F\n0.497025 0.731290 0.221130 F\n0.497025 0.231290 0.278870 F\n0.502975 0.268710 0.778870 F\n0.454603 0.452182 0.636565 F\n0.545397 0.047818 0.136565 F\n0.545397 0.547818 0.363435 F\n0.454603 0.952182 0.863435 F\n0.532706 0.755608 0.537449 F\n0.467294 0.744392 0.037449 F\n0.467294 0.244392 0.462551 F\n0.532706 0.255608 0.962551 F\n0.314730 0.030783 0.573251 F\n0.685270 0.469217 0.073251 F\n0.685270 0.969217 0.426749 F\n0.314730 0.530783 0.926749 F\n0.736860 0.169630 0.631198 F\n0.263140 0.330370 0.131198 F\n0.263140 0.830370 0.368802 F\n0.736860 0.669630 0.868802 F\n0.831922 0.827082 0.624302 F\n0.168078 0.672918 0.124302 F\n0.168078 0.172918 0.375698 F\n0.831922 0.327082 0.875698 F\n0.018747 0.189936 0.532265 F\n0.981253 0.310064 0.032265 F\n0.981253 0.810064 0.467735 F\n0.018747 0.689936 0.967735 F\n0.077142 0.278835 0.713374 F\n0.922858 0.221165 0.213374 F\n0.922858 0.721165 0.286626 F\n0.077142 0.778835 0.786626 F\n0.255654 0.970427 0.676965 F\n0.744346 0.529573 0.176965 F\n0.744346 0.029573 0.323035 F\n0.255654 0.470427 0.823035 F\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Li",
"Y",
"F"
],
"chemical_system": "F-K-Li-Y",
"density": 3.311645732777731,
"density_atomic": 0.06938659670853832,
"volume": 922.3683396497313,
"volume_molar": 8.679112459278393,
"formula_full": "K8 Li8 Y8 F40",
"formula_reduced": "KLiYF5",
"formula_anonymous": "ABCD5",
"energy": -395.16253063,
"energy_per_atom": -6.17441454109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.68253063,
"band_gap": 7.0274,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.02e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.382000Z",
"spacegroup": 14
},
{
"id": "mp-1188318",
"created_at": "2022-09-04T14:44:16.746575Z",
"structure_string": "Si2 H16\n1.0\n5.213467 0.000000 0.000000\n0.000000 5.221602 0.000000\n0.000000 0.000000 7.209817\nSi H\n2 16\ndirect\n0.247275 0.500000 0.858346 Si\n0.752725 0.000000 0.358346 Si\n0.481243 0.500000 0.977734 H\n0.518757 0.000000 0.477734 H\n0.013300 0.500000 0.977853 H\n0.986700 0.000000 0.477853 H\n0.247268 0.733247 0.738584 H\n0.247268 0.266753 0.738584 H\n0.752732 0.766753 0.238584 H\n0.752732 0.233247 0.238584 H\n0.288454 0.500000 0.310099 H\n0.711546 0.000000 0.810099 H\n0.222413 0.500000 0.403298 H\n0.777587 0.000000 0.903298 H\n0.761084 0.500000 0.655259 H\n0.238916 0.000000 0.155259 H\n0.708748 0.500000 0.558843 H\n0.291252 0.000000 0.058843 H\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Si",
"H"
],
"chemical_system": "H-Si",
"density": 0.6116753577960788,
"density_atomic": 0.0917102481563785,
"volume": 196.27032269400843,
"volume_molar": 6.566486168188563,
"formula_full": "Si2 H16",
"formula_reduced": "SiH8",
"formula_anonymous": "AB8",
"energy": -67.53056011,
"energy_per_atom": -3.7516977838888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.80856011,
"band_gap": 7.028499999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.647000Z",
"spacegroup": 31
},
{
"id": "mp-601774",
"created_at": "2022-09-04T14:42:11.011777Z",
"structure_string": "H112 C32 N8 F24\n1.0\n8.614982 0.000000 0.000000\n0.000000 11.417196 0.000000\n0.000000 0.000000 15.092962\nH C N F\n112 32 8 24\ndirect\n0.266140 0.618835 0.039544 H\n0.672798 0.474118 0.139396 H\n0.041946 0.860664 0.428779 H\n0.531132 0.856042 0.190143 H\n0.958054 0.360664 0.071221 H\n0.458054 0.139336 0.928779 H\n0.360031 0.220596 0.618652 H\n0.875390 0.261858 0.629927 H\n0.763824 0.617747 0.937999 H\n0.375390 0.261858 0.870073 H\n0.031132 0.856042 0.309857 H\n0.875390 0.238142 0.129927 H\n0.612726 0.224094 0.516330 H\n0.672798 0.025882 0.639396 H\n0.257185 0.619588 0.681752 H\n0.139969 0.720596 0.618652 H\n0.366486 0.718439 0.262699 H\n0.046169 0.401862 0.704008 H\n0.098881 0.422529 0.902871 H\n0.242815 0.119588 0.681752 H\n0.360031 0.279404 0.118652 H\n0.025133 0.105931 0.044003 H\n0.252828 0.379969 0.698547 H\n0.453831 0.598138 0.204008 H\n0.766140 0.881165 0.960456 H\n0.098881 0.077471 0.402871 H\n0.247172 0.620031 0.198547 H\n0.887274 0.775906 0.016330 H\n0.531132 0.643958 0.690143 H\n0.974867 0.605931 0.455997 H\n0.112726 0.275906 0.483670 H\n0.474867 0.894069 0.544003 H\n0.974867 0.894069 0.955997 H\n0.124610 0.738142 0.370073 H\n0.766140 0.618835 0.460456 H\n0.247172 0.879969 0.698547 H\n0.598881 0.422529 0.597129 H\n0.633514 0.281561 0.737301 H\n0.901119 0.577471 0.097129 H\n0.827202 0.974118 0.139396 H\n0.639969 0.779404 0.381348 H\n0.233860 0.118835 0.039544 H\n0.133514 0.281561 0.762699 H\n0.639969 0.720596 0.881348 H\n0.860031 0.220596 0.881348 H\n0.736176 0.382253 0.437999 H\n0.139969 0.779404 0.118652 H\n0.266140 0.881165 0.539544 H\n0.046169 0.098138 0.204008 H\n0.953831 0.901862 0.795992 H\n0.172798 0.025882 0.860604 H\n0.468868 0.143958 0.809857 H\n0.242815 0.380412 0.181752 H\n0.401119 0.922529 0.902871 H\n0.387274 0.724094 0.983670 H\n0.742815 0.119588 0.818248 H\n0.546169 0.098138 0.295992 H\n0.546169 0.401862 0.795992 H\n0.453831 0.901862 0.704008 H\n0.752828 0.379969 0.801453 H\n0.263824 0.617747 0.562001 H\n0.525133 0.394069 0.955997 H\n0.763824 0.882253 0.437999 H\n0.387274 0.775906 0.483670 H\n0.733860 0.118835 0.460456 H\n0.252828 0.120031 0.198547 H\n0.958054 0.139336 0.571221 H\n0.968868 0.143958 0.690143 H\n0.133514 0.218439 0.262699 H\n0.366486 0.781561 0.762699 H\n0.612726 0.275906 0.016330 H\n0.257185 0.880412 0.181752 H\n0.747172 0.620031 0.301453 H\n0.031132 0.643958 0.809857 H\n0.757185 0.880412 0.318248 H\n0.953831 0.598138 0.295992 H\n0.401119 0.577471 0.402871 H\n0.757185 0.619588 0.818248 H\n0.327202 0.525882 0.860604 H\n0.327202 0.974118 0.360604 H\n0.236176 0.382253 0.062001 H\n0.458054 0.360664 0.428779 H\n0.541946 0.860664 0.071221 H\n0.598881 0.077471 0.097129 H\n0.474867 0.605931 0.044003 H\n0.112726 0.224094 0.983670 H\n0.541946 0.639336 0.571221 H\n0.866486 0.781561 0.737301 H\n0.736176 0.117747 0.937999 H\n0.624610 0.761858 0.629927 H\n0.733860 0.381165 0.960456 H\n0.633514 0.218439 0.237301 H\n0.866486 0.718439 0.237301 H\n0.525133 0.105931 0.455997 H\n0.887274 0.724094 0.516330 H\n0.124610 0.761858 0.870073 H\n0.752828 0.120031 0.301453 H\n0.025133 0.394069 0.544003 H\n0.041946 0.639336 0.928779 H\n0.375390 0.238142 0.370073 H\n0.742815 0.380412 0.318248 H\n0.233860 0.381165 0.539544 H\n0.236176 0.117747 0.562001 H\n0.624610 0.738142 0.129927 H\n0.827202 0.525882 0.639396 H\n0.747172 0.879969 0.801453 H\n0.468868 0.356042 0.309857 H\n0.263824 0.882253 0.062001 H\n0.860031 0.279404 0.381348 H\n0.968868 0.356042 0.190143 H\n0.901119 0.922529 0.597129 H\n0.172798 0.474118 0.360604 H\n0.123766 0.333421 0.541324 C\n0.376234 0.666579 0.041324 C\n0.876234 0.833421 0.958676 C\n0.639528 0.336808 0.796593 C\n0.360472 0.663192 0.203407 C\n0.749565 0.827582 0.378765 C\n0.123766 0.166579 0.041324 C\n0.468202 0.303544 0.370739 C\n0.249565 0.827582 0.121235 C\n0.531798 0.696456 0.629261 C\n0.623766 0.166579 0.458676 C\n0.968202 0.303544 0.129261 C\n0.750435 0.327582 0.378765 C\n0.860472 0.663192 0.296593 C\n0.031798 0.696456 0.870739 C\n0.876234 0.666579 0.458676 C\n0.531798 0.803544 0.129261 C\n0.139528 0.336808 0.703407 C\n0.860472 0.836808 0.796593 C\n0.749565 0.672418 0.878765 C\n0.139528 0.163192 0.203407 C\n0.376234 0.833421 0.541324 C\n0.750435 0.172418 0.878765 C\n0.360472 0.836808 0.703407 C\n0.250435 0.327582 0.121235 C\n0.249565 0.672418 0.621235 C\n0.623766 0.333421 0.958676 C\n0.031798 0.803544 0.370739 C\n0.468202 0.196456 0.870739 C\n0.250435 0.172418 0.621235 C\n0.968202 0.196456 0.629261 C\n0.639528 0.163192 0.296593 C\n0.120373 0.240256 0.123646 N\n0.879627 0.759744 0.876354 N\n0.879627 0.740256 0.376354 N\n0.379627 0.740256 0.123646 N\n0.620373 0.259744 0.876354 N\n0.620373 0.240256 0.376354 N\n0.120373 0.259744 0.623646 N\n0.379627 0.759744 0.623646 N\n0.389269 0.587915 0.825978 F\n0.517609 0.596417 0.402472 F\n0.017609 0.903583 0.597528 F\n0.110731 0.087915 0.825978 F\n0.251507 0.056546 0.405115 F\n0.248493 0.943454 0.905115 F\n0.389269 0.912085 0.325978 F\n0.517609 0.903583 0.902472 F\n0.982391 0.403583 0.902472 F\n0.248493 0.556546 0.405115 F\n0.482391 0.096417 0.097528 F\n0.748493 0.556546 0.094885 F\n0.482391 0.403583 0.597528 F\n0.889269 0.587915 0.674022 F\n0.017609 0.596417 0.097528 F\n0.110731 0.412085 0.325978 F\n0.748493 0.943454 0.594885 F\n0.751507 0.443454 0.594885 F\n0.251507 0.443454 0.905115 F\n0.982391 0.096417 0.402472 F\n0.751507 0.056546 0.094885 F\n0.610731 0.087915 0.674022 F\n0.610731 0.412085 0.174022 F\n0.889269 0.912085 0.174022 F\n",
"nsites": 176,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N",
"density": 1.1915467596844733,
"density_atomic": 0.11855622386418184,
"volume": 1484.5277140542687,
"volume_molar": 5.079565259179453,
"formula_full": "H112 C32 N8 F24",
"formula_reduced": "H14C4NF3",
"formula_anonymous": "AB3C4D14",
"energy": -902.23616455,
"energy_per_atom": -5.126341844034091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -888.2601645499999,
"band_gap": 7.0349,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.464000Z",
"spacegroup": 61
}
]
}