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=energy_above_hull&page=61",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=59",
"results": [
{
"id": "mp-1196972",
"created_at": "2022-09-04T14:42:06.839781Z",
"structure_string": "K12 Ag12 P12 Se36\n1.0\n11.419902 0.000000 0.000000\n0.000000 8.659689 0.000000\n0.000000 1.187189 21.288835\nK Ag P Se\n12 12 12 36\ndirect\n0.844142 0.812273 0.709518 K\n0.344142 0.187727 0.790482 K\n0.155858 0.187727 0.290482 K\n0.655858 0.812273 0.209518 K\n0.707939 0.468115 0.009263 K\n0.207939 0.531885 0.490737 K\n0.292061 0.531885 0.990737 K\n0.792061 0.468115 0.509263 K\n0.525147 0.136484 0.600079 K\n0.025147 0.863516 0.899921 K\n0.474853 0.863516 0.399921 K\n0.974853 0.136484 0.100079 K\n0.657063 0.459989 0.777970 Ag\n0.157063 0.540011 0.722030 Ag\n0.342937 0.540011 0.222030 Ag\n0.842937 0.459989 0.277970 Ag\n0.538155 0.818560 0.863713 Ag\n0.038155 0.181440 0.636287 Ag\n0.461845 0.181440 0.136287 Ag\n0.961845 0.818560 0.363713 Ag\n0.719202 0.131337 0.897313 Ag\n0.219202 0.868663 0.602687 Ag\n0.280798 0.868663 0.102687 Ag\n0.780798 0.131337 0.397313 Ag\n0.958057 0.403896 0.860156 P\n0.458057 0.596104 0.639844 P\n0.041943 0.596104 0.139844 P\n0.541943 0.403896 0.360156 P\n0.926694 0.271667 0.769889 P\n0.426694 0.728333 0.730111 P\n0.073306 0.728333 0.230111 P\n0.573306 0.271667 0.269889 P\n0.575592 0.929327 0.025610 P\n0.075592 0.070673 0.474390 P\n0.424408 0.070673 0.974390 P\n0.924408 0.929327 0.525610 P\n0.924409 0.235499 0.940551 Se\n0.424409 0.764501 0.559449 Se\n0.075591 0.764501 0.059449 Se\n0.575591 0.235499 0.440551 Se\n0.746790 0.173850 0.772791 Se\n0.246790 0.826150 0.727209 Se\n0.253210 0.826150 0.227209 Se\n0.753210 0.173850 0.272791 Se\n0.445562 0.552606 0.810803 Se\n0.945562 0.447394 0.689197 Se\n0.554438 0.447394 0.189197 Se\n0.054438 0.552606 0.310803 Se\n0.141372 0.483581 0.853459 Se\n0.641372 0.516419 0.646541 Se\n0.858628 0.516419 0.146541 Se\n0.358628 0.483581 0.353459 Se\n0.695781 0.843963 0.951961 Se\n0.195781 0.156037 0.548039 Se\n0.304219 0.156037 0.048039 Se\n0.804219 0.843963 0.451961 Se\n0.489212 0.730854 0.077236 Se\n0.989212 0.269146 0.422764 Se\n0.510788 0.269146 0.922764 Se\n0.010788 0.730854 0.577236 Se\n0.823831 0.590601 0.854006 Se\n0.323831 0.409399 0.645994 Se\n0.176169 0.409399 0.145994 Se\n0.676169 0.590601 0.354006 Se\n0.666528 0.086129 0.087098 Se\n0.166528 0.913871 0.412902 Se\n0.333472 0.913871 0.912902 Se\n0.833472 0.086129 0.587098 Se\n0.060132 0.087652 0.764563 Se\n0.560132 0.912348 0.735437 Se\n0.939868 0.912348 0.235437 Se\n0.439868 0.087652 0.264563 Se\n",
"nsites": 72,
"nelements": 4,
"elements": [
"K",
"Ag",
"P",
"Se"
],
"chemical_system": "Ag-K-P-Se",
"density": 3.9262119153969475,
"density_atomic": 0.0341991985188234,
"volume": 2105.312496150191,
"volume_molar": 17.609011382782512,
"formula_full": "K12 Ag12 P12 Se36",
"formula_reduced": "KAgPSe3",
"formula_anonymous": "ABCD3",
"energy": -290.36144798000004,
"energy_per_atom": -4.032797888611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.36944798,
"band_gap": 1.3696000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079316,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.437000Z",
"spacegroup": 14
},
{
"id": "mp-865516",
"created_at": "2022-09-04T14:42:06.840218Z",
"structure_string": "Y1 Pa1 Ru2\n1.0\n0.000000 3.427975 3.427975\n3.427975 0.000000 3.427975\n3.427975 3.427975 0.000000\nY Pa Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Pa\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Pa",
"Ru"
],
"chemical_system": "Pa-Ru-Y",
"density": 10.760802470929715,
"density_atomic": 0.0496497490482106,
"volume": 80.56435483925496,
"volume_molar": 12.129247127014512,
"formula_full": "Y1 Pa1 Ru2",
"formula_reduced": "YPaRu2",
"formula_anonymous": "ABC2",
"energy": -36.06449391,
"energy_per_atom": -9.0161234775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.06449391,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.299000Z",
"spacegroup": 225
},
{
"id": "mp-1028239",
"created_at": "2022-09-04T14:42:06.851547Z",
"structure_string": "Rb1 Mg14 Al1\n1.0\n6.495254 0.000000 0.000000\n-3.247627 5.625054 0.000000\n0.000000 0.000000 10.727780\nRb Mg Al\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Rb\n0.161170 0.830584 0.125000 Mg\n0.174634 0.837316 0.625000 Mg\n0.669416 0.338830 0.125000 Mg\n0.662684 0.325366 0.625000 Mg\n0.669416 0.830584 0.125000 Mg\n0.662684 0.837316 0.625000 Mg\n0.335810 0.164190 0.356454 Mg\n0.335810 0.164190 0.893546 Mg\n0.335810 0.671621 0.356454 Mg\n0.335810 0.671621 0.893546 Mg\n0.828379 0.164190 0.356454 Mg\n0.828379 0.164190 0.893546 Mg\n0.833333 0.666667 0.382087 Mg\n0.833333 0.666667 0.867913 Mg\n0.166667 0.333333 0.125000 Al\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"Al"
],
"chemical_system": "Al-Mg-Rb",
"density": 1.9179860770969268,
"density_atomic": 0.040821343030613695,
"volume": 391.95182745459664,
"volume_molar": 14.752431725442584,
"formula_full": "Rb1 Mg14 Al1",
"formula_reduced": "RbMg14Al",
"formula_anonymous": "ABC14",
"energy": -24.79739066,
"energy_per_atom": -1.54983691625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.79739066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.54e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.375000Z",
"spacegroup": 187
},
{
"id": "mp-505406",
"created_at": "2022-09-04T14:42:06.872531Z",
"structure_string": "Mo4 P8 O28\n1.0\n8.394945 0.000000 0.000000\n0.000000 8.394945 0.000000\n0.000000 0.000000 8.394945\nMo P O\n4 8 28\ndirect\n0.000000 0.000000 0.000000 Mo\n0.500000 0.000000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.500000 0.500000 Mo\n0.390787 0.390787 0.390787 P\n0.109213 0.609213 0.890787 P\n0.890787 0.109213 0.609213 P\n0.609213 0.890787 0.109213 P\n0.609213 0.609213 0.609213 P\n0.890787 0.390787 0.109213 P\n0.109213 0.890787 0.390787 P\n0.390787 0.109213 0.890787 P\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.219608 0.086465 0.943958 O\n0.943958 0.219608 0.086465 O\n0.086465 0.943958 0.219608 O\n0.413535 0.056042 0.719608 O\n0.443958 0.280392 0.913535 O\n0.913535 0.443958 0.280392 O\n0.556042 0.780392 0.586465 O\n0.056042 0.719608 0.413535 O\n0.586465 0.556042 0.780392 O\n0.719608 0.413535 0.056042 O\n0.780392 0.586465 0.556042 O\n0.280392 0.913535 0.443958 O\n0.780392 0.913535 0.056042 O\n0.056042 0.780392 0.913535 O\n0.913535 0.056042 0.780392 O\n0.586465 0.943958 0.280392 O\n0.556042 0.719608 0.086465 O\n0.086465 0.556042 0.719608 O\n0.443958 0.219608 0.413535 O\n0.943958 0.280392 0.586465 O\n0.413535 0.443958 0.219608 O\n0.280392 0.586465 0.943958 O\n0.219608 0.413535 0.443958 O\n0.719608 0.086465 0.556042 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.0299228737470387,
"density_atomic": 0.06760929787552943,
"volume": 591.6346014070594,
"volume_molar": 8.907267120399515,
"formula_full": "Mo4 P8 O28",
"formula_reduced": "MoP2O7",
"formula_anonymous": "AB2C7",
"energy": -324.49427849000006,
"energy_per_atom": -8.11235696225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.45027849,
"band_gap": 1.6787999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9990486,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.544000Z",
"spacegroup": 205
},
{
"id": "mp-1047957",
"created_at": "2022-09-04T14:42:06.655892Z",
"structure_string": "Ba4 Mo4 F28\n1.0\n10.139880 0.000000 0.000000\n0.000000 5.697119 0.000000\n0.000000 0.486078 10.629972\nBa Mo F\n4 4 28\ndirect\n0.333215 0.301859 0.506504 Ba\n0.833215 0.698141 0.993496 Ba\n0.666785 0.698141 0.493496 Ba\n0.166785 0.301859 0.006504 Ba\n0.610449 0.184773 0.186777 Mo\n0.389551 0.815227 0.813223 Mo\n0.889551 0.184773 0.686777 Mo\n0.110449 0.815227 0.313223 Mo\n0.455591 0.098870 0.875918 F\n0.051294 0.326180 0.631711 F\n0.694515 0.462697 0.242377 F\n0.305485 0.537303 0.757623 F\n0.454307 0.883660 0.641585 F\n0.805479 0.257043 0.524788 F\n0.763004 0.000870 0.239795 F\n0.954307 0.116340 0.858415 F\n0.448706 0.326180 0.131711 F\n0.194515 0.537303 0.257623 F\n0.044409 0.098870 0.375918 F\n0.544409 0.901130 0.124082 F\n0.263004 0.999130 0.260205 F\n0.958192 0.387130 0.112684 F\n0.545693 0.116340 0.358415 F\n0.045693 0.883660 0.141585 F\n0.236996 0.999130 0.760205 F\n0.955591 0.901130 0.624082 F\n0.458192 0.612870 0.387316 F\n0.948706 0.673820 0.368289 F\n0.041808 0.612870 0.887316 F\n0.736996 0.000870 0.739795 F\n0.541808 0.387130 0.612684 F\n0.305479 0.742957 0.975212 F\n0.194521 0.742957 0.475212 F\n0.694521 0.257043 0.024788 F\n0.551294 0.673820 0.868289 F\n0.805485 0.462697 0.742377 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Mo",
"F"
],
"chemical_system": "Ba-F-Mo",
"density": 3.9616253251091886,
"density_atomic": 0.0586249214505037,
"volume": 614.0733174439194,
"volume_molar": 10.272322096131795,
"formula_full": "Ba4 Mo4 F28",
"formula_reduced": "BaMoF7",
"formula_anonymous": "ABC7",
"energy": -217.7349349,
"energy_per_atom": -6.048192636111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.9909349,
"band_gap": 2.0489,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.001138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.118000Z",
"spacegroup": 14
},
{
"id": "mp-1071260",
"created_at": "2022-09-04T14:42:06.656699Z",
"structure_string": "La2 Sn2 Au2\n1.0\n2.405617 -4.166650 0.000000\n2.405617 4.166650 0.000000\n0.000000 0.000000 7.934197\nLa Sn Au\n2 2 2\ndirect\n0.000000 0.000000 0.695788 La\n0.000000 0.000000 0.195788 La\n0.333333 0.666667 0.418065 Sn\n0.666667 0.333333 0.918065 Sn\n0.666667 0.333333 0.492977 Au\n0.333333 0.666667 0.992977 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Sn",
"Au"
],
"chemical_system": "Au-La-Sn",
"density": 9.49171927255506,
"density_atomic": 0.037722873736429,
"volume": 159.05469031660218,
"volume_molar": 15.96416222707979,
"formula_full": "La2 Sn2 Au2",
"formula_reduced": "LaSnAu",
"formula_anonymous": "ABC",
"energy": -29.64689265,
"energy_per_atom": -4.941148775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.64689265,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.99e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.203000Z",
"spacegroup": 186
},
{
"id": "mp-1077167",
"created_at": "2022-09-04T14:42:06.662095Z",
"structure_string": "Tm2 Cu2 Sn2\n1.0\n2.248621 -3.894726 0.000000\n2.248621 3.894726 0.000000\n0.000000 0.000000 7.230021\nTm Cu Sn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Tm\n0.000000 0.000000 0.000000 Tm\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tm",
"Cu",
"Sn"
],
"chemical_system": "Cu-Sn-Tm",
"density": 9.209981703466509,
"density_atomic": 0.047379287339302835,
"volume": 126.6376160753854,
"volume_molar": 12.710492491946827,
"formula_full": "Tm2 Cu2 Sn2",
"formula_reduced": "TmCuSn",
"formula_anonymous": "ABC",
"energy": -28.33047982,
"energy_per_atom": -4.7217466366666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.33047982,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007627,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.025000Z",
"spacegroup": 194
},
{
"id": "mp-975897",
"created_at": "2022-09-04T14:42:06.665720Z",
"structure_string": "Hf2 Ru1 Rh1\n1.0\n0.000000 3.259018 3.259018\n3.259018 0.000000 3.259018\n3.259018 3.259018 0.000000\nHf Ru Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Ru",
"Rh"
],
"chemical_system": "Hf-Rh-Ru",
"density": 13.455109450775206,
"density_atomic": 0.05777895970840918,
"volume": 69.22935304108353,
"volume_molar": 10.422722718428478,
"formula_full": "Hf2 Ru1 Rh1",
"formula_reduced": "Hf2RuRh",
"formula_anonymous": "ABC2",
"energy": -39.85423513,
"energy_per_atom": -9.9635587825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.85423513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.219000Z",
"spacegroup": 225
},
{
"id": "mp-1221596",
"created_at": "2022-09-04T14:42:06.667154Z",
"structure_string": "Mn2 Mo2 As4\n1.0\n3.396558 0.000000 0.000000\n0.000000 5.883756 0.000000\n0.000000 0.000000 6.412437\nMn Mo As\n2 2 4\ndirect\n0.500000 0.249364 0.690824 Mn\n0.000000 0.750636 0.190824 Mn\n0.500000 0.744403 0.806913 Mo\n0.000000 0.255597 0.306913 Mo\n0.500000 0.046558 0.075512 As\n0.500000 0.559014 0.426750 As\n0.000000 0.440986 0.926750 As\n0.000000 0.953442 0.575512 As\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mn",
"Mo",
"As"
],
"chemical_system": "As-Mn-Mo",
"density": 7.793389880249467,
"density_atomic": 0.06242710370880627,
"volume": 128.14946593255905,
"volume_molar": 9.646676527058691,
"formula_full": "Mn2 Mo2 As4",
"formula_reduced": "MnMoAs2",
"formula_anonymous": "ABC2",
"energy": -60.68843762,
"energy_per_atom": -7.5860547025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.68843762,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9925518,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.624000Z",
"spacegroup": 31
},
{
"id": "mp-756622",
"created_at": "2022-09-04T14:42:06.668772Z",
"structure_string": "Li1 Y3 W1 O8\n1.0\n5.969194 0.000000 0.000000\n0.000000 5.944804 0.000000\n0.000000 2.789665 5.522749\nLi Y W O\n1 3 1 8\ndirect\n0.253660 0.500000 0.000000 Li\n0.508936 0.000000 0.500000 Y\n0.741162 0.500000 0.000000 Y\n0.241806 0.000000 0.000000 Y\n0.007867 0.500000 0.500000 W\n0.776987 0.303739 0.437599 O\n0.471482 0.221225 0.102890 O\n0.776987 0.696261 0.562401 O\n0.228814 0.762291 0.433820 O\n0.020984 0.656406 0.133757 O\n0.471482 0.778775 0.897110 O\n0.228814 0.237709 0.566180 O\n0.020984 0.343594 0.866243 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"Y",
"W",
"O"
],
"chemical_system": "Li-O-W-Y",
"density": 4.960926822758755,
"density_atomic": 0.06633379011842265,
"volume": 195.97854994855112,
"volume_molar": 9.078541644083582,
"formula_full": "Li1 Y3 W1 O8",
"formula_reduced": "LiY3WO8",
"formula_anonymous": "ABC3D8",
"energy": -116.08303655,
"energy_per_atom": -8.92946435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.14903655,
"band_gap": 2.9477,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.409000Z",
"spacegroup": 3
},
{
"id": "mp-1188109",
"created_at": "2022-09-04T14:42:06.671292Z",
"structure_string": "Ho6 In10\n1.0\n4.025063 -4.972078 0.000000\n4.025063 4.972078 0.000000\n0.000000 0.000000 10.371215\nHo In\n6 10\ndirect\n0.625927 0.625927 0.250000 Ho\n0.374073 0.374073 0.750000 Ho\n0.203059 0.796941 0.500000 Ho\n0.203059 0.796941 0.000000 Ho\n0.796941 0.203059 0.500000 Ho\n0.796941 0.203059 0.000000 Ho\n0.009427 0.009427 0.250000 In\n0.990573 0.990573 0.750000 In\n0.308579 0.308579 0.045531 In\n0.691421 0.691421 0.954469 In\n0.308579 0.308579 0.454469 In\n0.691421 0.691421 0.545531 In\n0.508901 0.071199 0.250000 In\n0.928801 0.491099 0.750000 In\n0.491099 0.928801 0.750000 In\n0.071199 0.508901 0.250000 In\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ho",
"In"
],
"chemical_system": "Ho-In",
"density": 8.551418985615745,
"density_atomic": 0.038543374444174584,
"volume": 415.11674135263024,
"volume_molar": 15.624321551612825,
"formula_full": "Ho6 In10",
"formula_reduced": "Ho3In5",
"formula_anonymous": "A3B5",
"energy": -61.98321431,
"energy_per_atom": -3.873950894375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.98321431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031628,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.042000Z",
"spacegroup": 63
},
{
"id": "mp-566599",
"created_at": "2022-09-04T14:42:04.471343Z",
"structure_string": "La6 I18 O54\n1.0\n3.599916 6.341059 0.000000\n-3.599916 6.341059 0.000000\n0.000000 5.535811 27.648711\nLa I O\n6 18 54\ndirect\n0.374002 0.156117 0.406559 La\n0.207062 0.939343 0.126823 La\n0.939343 0.207062 0.626823 La\n0.790143 0.862554 0.264778 La\n0.156117 0.374002 0.906559 La\n0.862554 0.790143 0.764778 La\n0.857842 0.636697 0.150708 I\n0.636697 0.857842 0.650708 I\n0.168833 0.466894 0.522568 I\n0.413007 0.473979 0.290779 I\n0.473979 0.413007 0.790779 I\n0.907707 0.010223 0.879355 I\n0.533582 0.766571 0.527970 I\n0.276493 0.573490 0.650384 I\n0.552268 0.727509 0.877380 I\n0.893441 0.101774 0.499778 I\n0.132729 0.162283 0.741240 I\n0.573490 0.276493 0.150384 I\n0.010223 0.907707 0.379355 I\n0.466894 0.168833 0.022568 I\n0.101774 0.893441 0.999778 I\n0.162283 0.132729 0.241240 I\n0.766571 0.533582 0.027970 I\n0.727509 0.552268 0.377380 I\n0.240609 0.206065 0.068641 O\n0.210612 0.240425 0.678331 O\n0.593850 0.231653 0.216318 O\n0.766979 0.161005 0.398601 O\n0.576237 0.809634 0.461075 O\n0.894573 0.857701 0.164374 O\n0.189149 0.510825 0.811740 O\n0.034630 0.843355 0.473147 O\n0.758067 0.510662 0.313735 O\n0.555669 0.358282 0.647260 O\n0.988107 0.966357 0.313233 O\n0.338081 0.542805 0.354146 O\n0.314395 0.550546 0.551838 O\n0.744517 0.484448 0.538504 O\n0.916272 0.424035 0.758391 O\n0.374700 0.341730 0.471982 O\n0.313391 0.811438 0.630922 O\n0.103798 0.172053 0.478050 O\n0.073296 0.970035 0.218801 O\n0.161005 0.766979 0.898601 O\n0.005241 0.434747 0.388987 O\n0.830131 0.684907 0.861784 O\n0.510825 0.189149 0.311740 O\n0.424035 0.916272 0.258391 O\n0.812369 0.580400 0.637364 O\n0.016712 0.951463 0.062752 O\n0.554457 0.819072 0.715097 O\n0.172053 0.103798 0.978050 O\n0.206065 0.240609 0.568641 O\n0.358282 0.555669 0.147260 O\n0.154257 0.538636 0.273266 O\n0.510662 0.758067 0.813735 O\n0.231653 0.593850 0.716318 O\n0.223605 0.969308 0.379035 O\n0.819072 0.554457 0.215097 O\n0.484448 0.744517 0.038504 O\n0.341730 0.374700 0.971982 O\n0.889940 0.671061 0.046216 O\n0.969308 0.223605 0.879035 O\n0.970035 0.073296 0.718801 O\n0.951463 0.016712 0.562752 O\n0.811438 0.313391 0.130922 O\n0.240425 0.210612 0.178331 O\n0.434747 0.005241 0.888987 O\n0.843355 0.034630 0.973147 O\n0.542805 0.338081 0.854146 O\n0.966357 0.988107 0.813233 O\n0.684907 0.830131 0.361784 O\n0.857701 0.894573 0.664374 O\n0.809634 0.576237 0.961075 O\n0.538636 0.154257 0.773266 O\n0.671061 0.889940 0.546216 O\n0.550546 0.314395 0.051838 O\n0.580400 0.812369 0.137364 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"La",
"I",
"O"
],
"chemical_system": "I-La-O",
"density": 5.2378915389475225,
"density_atomic": 0.061792470200081544,
"volume": 1262.289721505535,
"volume_molar": 9.745751772830168,
"formula_full": "La6 I18 O54",
"formula_reduced": "La(IO3)3",
"formula_anonymous": "AB3C9",
"energy": -440.83802874,
"energy_per_atom": -5.65176959923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.74002874,
"band_gap": 3.1384000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033592,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.001000Z",
"spacegroup": 9
}
]
}