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=-chemical_system&page=10377",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=10375",
"results": [
{
"id": "mp-752671",
"created_at": "2022-09-04T14:47:11.204913Z",
"structure_string": "Ba6 Sr3 I18\n1.0\n7.295314 -12.635854 0.000000\n7.295314 12.635854 0.000000\n0.000000 0.000000 7.878138\nBa Sr I\n6 3 18\ndirect\n0.000000 0.638877 0.000000 Ba\n0.000000 0.305140 0.500000 Ba\n0.361123 0.361123 0.000000 Ba\n0.305140 0.000000 0.500000 Ba\n0.694860 0.694860 0.500000 Ba\n0.638877 0.000000 0.000000 Ba\n0.333333 0.666667 0.494789 Sr\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.505211 Sr\n0.084743 0.870499 0.761749 I\n0.228269 0.775246 0.251718 I\n0.122306 0.537473 0.740845 I\n0.415167 0.877694 0.740845 I\n0.224754 0.453023 0.251718 I\n0.129501 0.214244 0.761749 I\n0.546977 0.771731 0.251718 I\n0.214244 0.129501 0.238251 I\n0.462527 0.584833 0.740845 I\n0.785756 0.915257 0.761749 I\n0.453023 0.224754 0.748282 I\n0.584833 0.462527 0.259155 I\n0.537473 0.122306 0.259155 I\n0.771731 0.546977 0.748282 I\n0.915257 0.785756 0.238251 I\n0.775246 0.228269 0.748282 I\n0.877694 0.415167 0.259155 I\n0.870499 0.084743 0.238251 I\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 3.854063641571597,
"density_atomic": 0.01858923835261312,
"volume": 1452.4532682752204,
"volume_molar": 32.39584455139044,
"formula_full": "Ba6 Sr3 I18",
"formula_reduced": "Ba2SrI6",
"formula_anonymous": "AB2C6",
"energy": -98.09569488,
"energy_per_atom": -3.633173884444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.27369488,
"band_gap": 3.8046,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.695000Z",
"spacegroup": 150
},
{
"id": "mp-754852",
"created_at": "2022-09-04T14:40:30.712917Z",
"structure_string": "Ba1 Sr1 I4\n1.0\n9.515909 -2.935011 0.000000\n9.515909 2.935011 0.000000\n8.610658 0.000000 5.002338\nBa Sr I\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Sr\n0.622801 0.622801 0.622801 I\n0.870903 0.870903 0.870903 I\n0.129097 0.129097 0.129097 I\n0.377199 0.377199 0.377199 I\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 4.353435852645868,
"density_atomic": 0.021472776721147814,
"volume": 279.42357329552084,
"volume_molar": 28.045468167463394,
"formula_full": "Ba1 Sr1 I4",
"formula_reduced": "BaSrI4",
"formula_anonymous": "ABC4",
"energy": -21.612047670000003,
"energy_per_atom": -3.6020079450000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.09604767,
"band_gap": 3.3457,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.005000Z",
"spacegroup": 166
},
{
"id": "mp-754199",
"created_at": "2022-09-04T14:39:32.376712Z",
"structure_string": "Ba2 Sr2 I8\n1.0\n7.504319 5.444150 0.000000\n-7.504319 5.444150 0.000000\n0.000000 5.229135 6.718203\nBa Sr I\n2 2 8\ndirect\n0.981408 0.018592 0.250000 Ba\n0.018592 0.981408 0.750000 Ba\n0.631656 0.368344 0.750000 Sr\n0.368344 0.631656 0.250000 Sr\n0.628471 0.744582 0.760199 I\n0.944786 0.305240 0.436436 I\n0.305240 0.944786 0.936436 I\n0.255418 0.371529 0.739801 I\n0.744582 0.628471 0.260199 I\n0.694760 0.055214 0.063564 I\n0.055214 0.694760 0.563564 I\n0.371529 0.255418 0.239801 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 4.432009671830044,
"density_atomic": 0.02186033223651029,
"volume": 548.9395069649518,
"volume_molar": 27.5482581638995,
"formula_full": "Ba2 Sr2 I8",
"formula_reduced": "BaSrI4",
"formula_anonymous": "ABC4",
"energy": -42.98797596,
"energy_per_atom": -3.58233133,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.95597596,
"band_gap": 2.6353,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.607000Z",
"spacegroup": 15
},
{
"id": "mp-1178512",
"created_at": "2022-09-04T14:44:25.977865Z",
"structure_string": "Ba2 Sr4 I12\n1.0\n4.086184 -12.287547 0.000000\n4.086184 12.287547 0.000000\n0.000000 0.000000 8.166156\nBa Sr I\n2 4 12\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.167973 0.832027 0.000000 Sr\n0.332027 0.667973 0.500000 Sr\n0.832027 0.167973 0.000000 Sr\n0.667973 0.332027 0.500000 Sr\n0.666454 0.840340 0.249284 I\n0.516767 0.016767 0.750000 I\n0.659660 0.833546 0.749284 I\n0.166454 0.340340 0.250716 I\n0.840340 0.666454 0.249284 I\n0.983233 0.483233 0.250000 I\n0.016767 0.516767 0.750000 I\n0.833546 0.659660 0.749284 I\n0.159660 0.333546 0.750716 I\n0.340340 0.166454 0.250716 I\n0.483233 0.983233 0.250000 I\n0.333546 0.159660 0.750716 I\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 4.349607779599248,
"density_atomic": 0.02195036399532617,
"volume": 820.031959553504,
"volume_molar": 27.435266045165708,
"formula_full": "Ba2 Sr4 I12",
"formula_reduced": "BaSr2I6",
"formula_anonymous": "AB2C6",
"energy": -64.10731286,
"energy_per_atom": -3.561517381111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.559312860000006,
"band_gap": 3.3694000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008244,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.535000Z",
"spacegroup": 64
},
{
"id": "mp-755954",
"created_at": "2022-09-04T14:45:33.095425Z",
"structure_string": "Ba2 Sr4 I12\n1.0\n8.393095 0.000000 0.000000\n0.000000 7.713927 0.000000\n0.000000 6.628637 13.778021\nBa Sr I\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.601327 0.669827 0.256078 Sr\n0.101327 0.330173 0.243922 Sr\n0.898673 0.669827 0.756078 Sr\n0.398673 0.330173 0.743922 Sr\n0.324876 0.697903 0.094778 I\n0.807253 0.568221 0.093738 I\n0.425815 0.058355 0.264174 I\n0.925815 0.941645 0.235826 I\n0.307253 0.431779 0.406262 I\n0.824876 0.302097 0.405222 I\n0.175124 0.697903 0.594778 I\n0.692747 0.568221 0.593738 I\n0.074185 0.058355 0.764174 I\n0.574185 0.941645 0.735826 I\n0.192747 0.431779 0.906262 I\n0.675124 0.302097 0.905222 I\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 3.998493272292612,
"density_atomic": 0.02017845911793275,
"volume": 892.0403631813126,
"volume_molar": 29.84440350377437,
"formula_full": "Ba2 Sr4 I12",
"formula_reduced": "BaSr2I6",
"formula_anonymous": "AB2C6",
"energy": -63.82536836,
"energy_per_atom": -3.5458537977777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.27736836,
"band_gap": 3.6181,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0050482,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.354000Z",
"spacegroup": 14
},
{
"id": "mp-772875",
"created_at": "2022-09-04T14:41:26.775341Z",
"structure_string": "Ba8 Sr4 I24\n1.0\n8.297279 0.000000 0.000000\n0.000000 8.297279 0.000000\n0.000000 0.000000 24.897011\nBa Sr I\n8 4 24\ndirect\n0.000000 0.500000 0.165162 Ba\n0.000000 0.000000 0.334410 Ba\n0.000000 0.000000 0.665590 Ba\n0.000000 0.500000 0.834838 Ba\n0.500000 0.500000 0.334410 Ba\n0.500000 0.000000 0.165162 Ba\n0.500000 0.000000 0.834838 Ba\n0.500000 0.500000 0.665590 Ba\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.235577 0.738243 0.580814 I\n0.225519 0.769874 0.080877 I\n0.230126 0.225519 0.919123 I\n0.238243 0.735577 0.419186 I\n0.246806 0.248217 0.249820 I\n0.251783 0.253194 0.750180 I\n0.248217 0.753194 0.750180 I\n0.253194 0.748217 0.249820 I\n0.269874 0.725519 0.919123 I\n0.261757 0.235577 0.419186 I\n0.274481 0.269874 0.080877 I\n0.264423 0.238243 0.580814 I\n0.735577 0.761757 0.580814 I\n0.725519 0.730126 0.080877 I\n0.738243 0.764423 0.419186 I\n0.730126 0.274481 0.919123 I\n0.746806 0.251783 0.249820 I\n0.751783 0.246806 0.750180 I\n0.748217 0.746806 0.750180 I\n0.753194 0.751783 0.249820 I\n0.761757 0.264423 0.419186 I\n0.769874 0.774481 0.919123 I\n0.774481 0.230126 0.080877 I\n0.764423 0.261757 0.580814 I\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 4.354529008123312,
"density_atomic": 0.02100312427958865,
"volume": 1714.030708992456,
"volume_molar": 28.672594990319908,
"formula_full": "Ba8 Sr4 I24",
"formula_reduced": "Ba2SrI6",
"formula_anonymous": "AB2C6",
"energy": -130.9400714,
"energy_per_atom": -3.6372242055555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.8440714,
"band_gap": 3.4322000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0068507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.653000Z",
"spacegroup": 117
},
{
"id": "mp-1178507",
"created_at": "2022-09-04T14:41:29.329410Z",
"structure_string": "Ba4 Sr4 I16\n1.0\n8.218740 0.000000 0.000000\n0.000000 8.391433 0.000000\n0.000000 0.000000 16.719527\nBa Sr I\n4 4 16\ndirect\n0.300926 0.739069 0.006001 Ba\n0.800926 0.239069 0.493999 Ba\n0.300926 0.760931 0.506001 Ba\n0.800926 0.260931 0.993999 Ba\n0.315050 0.195636 0.246008 Sr\n0.815050 0.695636 0.253992 Sr\n0.315050 0.304364 0.746008 Sr\n0.815050 0.804364 0.753992 Sr\n0.540936 0.026034 0.108560 I\n0.046226 0.943731 0.144415 I\n0.583815 0.525522 0.116208 I\n0.075847 0.443525 0.141911 I\n0.575847 0.943525 0.358089 I\n0.083815 0.025522 0.383792 I\n0.546226 0.443731 0.355585 I\n0.040936 0.526034 0.391440 I\n0.540936 0.473966 0.608560 I\n0.046226 0.556269 0.644415 I\n0.583815 0.974478 0.616208 I\n0.075847 0.056475 0.641911 I\n0.575847 0.556475 0.858089 I\n0.083815 0.474478 0.883792 I\n0.546226 0.056269 0.855585 I\n0.040936 0.973966 0.891440 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 4.219780131460764,
"density_atomic": 0.02081353662765535,
"volume": 1153.0957198360386,
"volume_molar": 28.933769727525622,
"formula_full": "Ba4 Sr4 I16",
"formula_reduced": "BaSrI4",
"formula_anonymous": "ABC4",
"energy": -86.09744314,
"energy_per_atom": -3.5873934641666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.03344314,
"band_gap": 3.5474,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.07e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.796000Z",
"spacegroup": 33
},
{
"id": "mp-754408",
"created_at": "2022-09-04T14:47:40.939428Z",
"structure_string": "Ba4 Sr2 I12\n1.0\n8.079568 4.664952 0.000000\n-8.079568 4.664952 0.000000\n0.000000 0.419848 10.444820\nBa Sr I\n4 2 12\ndirect\n0.281725 0.610561 0.492020 Ba\n0.389439 0.718275 0.007980 Ba\n0.610561 0.281725 0.992020 Ba\n0.718275 0.389439 0.507980 Ba\n0.047628 0.952372 0.250000 Sr\n0.952372 0.047628 0.750000 Sr\n0.308295 0.349566 0.147625 I\n0.986197 0.557441 0.211697 I\n0.050594 0.807076 0.551845 I\n0.192924 0.949406 0.948155 I\n0.442559 0.013803 0.288303 I\n0.650434 0.691705 0.352375 I\n0.349566 0.308295 0.647625 I\n0.557441 0.986197 0.711697 I\n0.807076 0.050594 0.051845 I\n0.949406 0.192924 0.448155 I\n0.013803 0.442559 0.788303 I\n0.691705 0.650434 0.852375 I\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 4.739838184651008,
"density_atomic": 0.022861579351441504,
"volume": 787.3471785694909,
"volume_molar": 26.341752979635164,
"formula_full": "Ba4 Sr2 I12",
"formula_reduced": "Ba2SrI6",
"formula_anonymous": "AB2C6",
"energy": -64.71141813,
"energy_per_atom": -3.595078785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.16341813,
"band_gap": 3.0347,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.927000Z",
"spacegroup": 15
},
{
"id": "mp-772876",
"created_at": "2022-09-04T14:47:40.539376Z",
"structure_string": "Ba4 Sr8 I24\n1.0\n7.627379 0.000000 0.000000\n0.000000 8.569084 0.000000\n0.000000 0.000000 28.298328\nBa Sr I\n4 8 24\ndirect\n0.000000 0.250000 0.381009 Ba\n0.000000 0.750000 0.618991 Ba\n0.500000 0.250000 0.881009 Ba\n0.500000 0.750000 0.118991 Ba\n0.000000 0.250000 0.047318 Sr\n0.000000 0.750000 0.285303 Sr\n0.000000 0.250000 0.714697 Sr\n0.000000 0.750000 0.952682 Sr\n0.500000 0.250000 0.214697 Sr\n0.500000 0.250000 0.547318 Sr\n0.500000 0.750000 0.785303 Sr\n0.500000 0.750000 0.452682 Sr\n0.235159 0.570519 0.034945 I\n0.235159 0.070519 0.965055 I\n0.249768 0.566143 0.206448 I\n0.249768 0.066143 0.793552 I\n0.241194 0.591717 0.371053 I\n0.241194 0.091717 0.628947 I\n0.258806 0.591717 0.871053 I\n0.258806 0.091717 0.128947 I\n0.250232 0.066143 0.293552 I\n0.250232 0.566143 0.706448 I\n0.264841 0.070519 0.465055 I\n0.264841 0.570519 0.534945 I\n0.735159 0.429481 0.465055 I\n0.735159 0.929481 0.534945 I\n0.749768 0.433857 0.293552 I\n0.749768 0.933857 0.706448 I\n0.741194 0.408283 0.128947 I\n0.741194 0.908283 0.871053 I\n0.758806 0.908283 0.371053 I\n0.758806 0.408283 0.628947 I\n0.750232 0.433857 0.793552 I\n0.750232 0.933857 0.206448 I\n0.764841 0.929481 0.034945 I\n0.764841 0.429481 0.965055 I\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 3.85691766721316,
"density_atomic": 0.01946399560264107,
"volume": 1849.5688518916004,
"volume_molar": 30.939899920563363,
"formula_full": "Ba4 Sr8 I24",
"formula_reduced": "BaSr2I6",
"formula_anonymous": "AB2C6",
"energy": -128.85286445,
"energy_per_atom": -3.579246234722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.75686445,
"band_gap": 3.9536,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0098494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.077000Z",
"spacegroup": 60
},
{
"id": "mp-1178508",
"created_at": "2022-09-04T14:48:09.921508Z",
"structure_string": "Ba4 Sr4 I16\n1.0\n10.371915 0.000000 0.000000\n0.000000 10.777724 0.000000\n0.000000 0.000000 10.959937\nBa Sr I\n4 4 16\ndirect\n0.750000 0.196771 0.750000 Ba\n0.250000 0.303229 0.750000 Ba\n0.750000 0.696771 0.250000 Ba\n0.250000 0.803229 0.250000 Ba\n0.000000 0.250000 0.264427 Sr\n0.500000 0.250000 0.235573 Sr\n0.000000 0.750000 0.735573 Sr\n0.500000 0.750000 0.764427 Sr\n0.038673 0.050344 0.728290 I\n0.461327 0.050344 0.771710 I\n0.236222 0.208168 0.060756 I\n0.263778 0.208168 0.439244 I\n0.763778 0.291832 0.060756 I\n0.736222 0.291832 0.439244 I\n0.538673 0.449656 0.771710 I\n0.961327 0.449656 0.728290 I\n0.038673 0.550344 0.271710 I\n0.461327 0.550344 0.228290 I\n0.263778 0.708168 0.560756 I\n0.236222 0.708168 0.939244 I\n0.736222 0.791832 0.560756 I\n0.763778 0.791832 0.939244 I\n0.538673 0.949656 0.228290 I\n0.961327 0.949656 0.271710 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 3.9715599131113826,
"density_atomic": 0.019589221510424106,
"volume": 1225.1635414520565,
"volume_molar": 30.742113752684915,
"formula_full": "Ba4 Sr4 I16",
"formula_reduced": "BaSrI4",
"formula_anonymous": "ABC4",
"energy": -86.11226751999999,
"energy_per_atom": -3.588011146666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.04826752,
"band_gap": 3.7429,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.6e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.249000Z",
"spacegroup": 52
},
{
"id": "mp-1178528",
"created_at": "2022-09-04T14:40:01.226324Z",
"structure_string": "Ba4 Sr4 I16\n1.0\n10.294089 0.000000 0.000000\n0.000000 11.231374 0.000000\n0.000000 0.000000 11.252343\nBa Sr I\n4 4 16\ndirect\n0.001769 0.744559 0.250000 Ba\n0.498231 0.244559 0.750000 Ba\n0.501769 0.755441 0.250000 Ba\n0.998231 0.255441 0.750000 Ba\n0.260194 0.250301 0.250000 Sr\n0.239806 0.750301 0.750000 Sr\n0.760194 0.249699 0.250000 Sr\n0.739806 0.749699 0.750000 Sr\n0.990407 0.756656 0.938791 I\n0.990407 0.756656 0.561209 I\n0.251740 0.455034 0.750000 I\n0.255694 0.545269 0.250000 I\n0.244306 0.045269 0.750000 I\n0.248260 0.955034 0.250000 I\n0.509593 0.256656 0.438791 I\n0.509593 0.256656 0.061209 I\n0.490407 0.743344 0.938791 I\n0.490407 0.743344 0.561209 I\n0.751740 0.044966 0.750000 I\n0.755694 0.954731 0.250000 I\n0.744306 0.454731 0.750000 I\n0.748260 0.544966 0.250000 I\n0.009593 0.243344 0.438791 I\n0.009593 0.243344 0.061209 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 3.740170607200214,
"density_atomic": 0.01844792275935323,
"volume": 1300.959479995211,
"volume_molar": 32.644004631614855,
"formula_full": "Ba4 Sr4 I16",
"formula_reduced": "BaSrI4",
"formula_anonymous": "ABC4",
"energy": -86.37331522,
"energy_per_atom": -3.5988881341666663,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.30931522,
"band_gap": 3.6089,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.537000Z",
"spacegroup": 62
},
{
"id": "mp-752514",
"created_at": "2022-09-04T14:40:21.235608Z",
"structure_string": "Ba4 Sr4 I16\n1.0\n10.219007 0.000000 0.000000\n0.000000 11.197042 0.000000\n0.000000 0.000000 11.208055\nBa Sr I\n4 4 16\ndirect\n0.995832 0.761436 0.216861 Ba\n0.504168 0.261436 0.716861 Ba\n0.495832 0.738564 0.216861 Ba\n0.004168 0.238564 0.716861 Ba\n0.227112 0.250798 0.217283 Sr\n0.272888 0.750798 0.717283 Sr\n0.727112 0.249202 0.217283 Sr\n0.772888 0.749202 0.717283 Sr\n0.020542 0.766501 0.527585 I\n0.021012 0.774296 0.906339 I\n0.243653 0.456218 0.725670 I\n0.234200 0.544971 0.205643 I\n0.265800 0.044971 0.705643 I\n0.256347 0.956218 0.225670 I\n0.478988 0.274296 0.406338 I\n0.479458 0.266501 0.027585 I\n0.520542 0.733499 0.527585 I\n0.521012 0.725704 0.906339 I\n0.743653 0.043782 0.725670 I\n0.734200 0.955029 0.205643 I\n0.765800 0.455029 0.705643 I\n0.756347 0.543782 0.225670 I\n0.978988 0.225704 0.406338 I\n0.979458 0.233499 0.027585 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 3.7941362768063773,
"density_atomic": 0.018714101661094967,
"volume": 1282.4553609160928,
"volume_molar": 32.17969459105547,
"formula_full": "Ba4 Sr4 I16",
"formula_reduced": "BaSrI4",
"formula_anonymous": "ABC4",
"energy": -86.34280772,
"energy_per_atom": -3.5976169883333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.27880772,
"band_gap": 3.6362,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002156,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.277000Z",
"spacegroup": 33
}
]
}