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=-created_at&page=1762",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=1760",
"results": [
{
"id": "mp-647220",
"created_at": "2022-09-04T14:47:08.538763Z",
"structure_string": "Cd85 Pd27\n1.0\n8.793401 -0.045847 -0.824191\n-3.070293 8.240103 -0.824191\n-0.042355 -0.060643 30.678059\nCd Pd\n85 27\ndirect\n0.336177 0.713167 0.777835 Cd\n0.193124 0.550878 0.447655 Cd\n0.550878 0.193124 0.447655 Cd\n0.267151 0.267151 0.095026 Cd\n0.292215 0.061660 0.230871 Cd\n0.401009 0.401009 0.381000 Cd\n0.876061 0.655070 0.618669 Cd\n0.782105 0.782105 0.145998 Cd\n0.830788 0.061344 0.769129 Cd\n0.103223 0.745470 0.552345 Cd\n0.907935 0.157121 0.079693 Cd\n0.801632 0.443648 0.913850 Cd\n0.394936 0.766864 0.386698 Cd\n0.020009 0.020009 0.619000 Cd\n0.935332 0.558342 0.222165 Cd\n0.942060 0.314976 0.000000 Cd\n0.792757 0.543771 0.305612 Cd\n0.607648 0.981781 0.835392 Cd\n0.981781 0.607648 0.835392 Cd\n0.525984 0.883548 0.703430 Cd\n0.543771 0.792757 0.305612 Cd\n0.657424 0.420789 0.153043 Cd\n0.077428 0.828242 0.920307 Cd\n0.487145 0.238159 0.694388 Cd\n0.148964 0.504161 0.934640 Cd\n0.534728 0.534728 0.473073 Cd\n0.146388 0.772256 0.164608 Cd\n0.267746 0.504381 0.846957 Cd\n0.905074 0.254934 0.467289 Cd\n0.157121 0.907935 0.079693 Cd\n0.149818 0.149818 0.714124 Cd\n0.823693 0.179939 0.681644 Cd\n0.356543 0.356543 0.189870 Cd\n0.671577 0.450224 0.000000 Cd\n0.636107 0.636107 0.854002 Cd\n0.061655 0.061655 0.526927 Cd\n0.380166 0.008238 0.613302 Cd\n0.061660 0.292215 0.230871 Cd\n0.655070 0.876061 0.618669 Cd\n0.787645 0.437785 0.532711 Cd\n0.894615 0.894615 0.330952 Cd\n0.691454 0.691454 0.763781 Cd\n0.713167 0.336177 0.777835 Cd\n0.529955 0.529955 0.573083 Cd\n0.498295 0.142048 0.318356 Cd\n0.166673 0.166673 0.810130 Cd\n0.254934 0.905074 0.467289 Cd\n0.305864 0.305864 1.000000 Cd\n0.437785 0.787645 0.532711 Cd\n0.558342 0.935332 0.222165 Cd\n0.504161 0.148964 0.934640 Cd\n0.805938 0.805938 0.048700 Cd\n0.745470 0.103223 0.552345 Cd\n0.435694 0.435694 0.285876 Cd\n0.956873 0.956873 0.426917 Cd\n0.529798 0.887782 0.086150 Cd\n0.428349 0.189364 0.537224 Cd\n0.927673 0.927673 0.236219 Cd\n0.443648 0.801632 0.913850 Cd\n0.257392 0.036401 0.381331 Cd\n0.883548 0.525984 0.703430 Cd\n0.238159 0.487145 0.694388 Cd\n0.061344 0.830788 0.769129 Cd\n0.214324 0.569520 0.065360 Cd\n0.142048 0.498295 0.318356 Cd\n0.180119 0.822555 0.296570 Cd\n0.766864 0.394936 0.386698 Cd\n0.008238 0.380166 0.613302 Cd\n0.569520 0.214324 0.065360 Cd\n0.172125 0.172125 0.904974 Cd\n0.891126 0.652141 0.462776 Cd\n0.563663 0.563663 0.669048 Cd\n0.179939 0.823693 0.681644 Cd\n0.504381 0.267746 0.846957 Cd\n0.772256 0.146388 0.164608 Cd\n0.887782 0.529798 0.086150 Cd\n0.420789 0.657424 0.153043 Cd\n0.036401 0.257392 0.381331 Cd\n0.189364 0.428349 0.537224 Cd\n0.450224 0.671577 0.000000 Cd\n0.822555 0.180119 0.296570 Cd\n0.652141 0.891126 0.462776 Cd\n0.757239 0.757239 0.951300 Cd\n0.828242 0.077428 0.920307 Cd\n0.314976 0.942060 0.000000 Cd\n0.784024 0.784024 0.538702 Pd\n0.425824 0.075543 0.148311 Pd\n0.166565 0.166565 0.305728 Pd\n0.047070 0.397057 0.764496 Pd\n0.075543 0.425824 0.148311 Pd\n0.027711 0.027711 0.000000 Pd\n0.245322 0.245322 0.461298 Pd\n0.660833 0.014494 0.000000 Pd\n0.908829 0.908829 0.844339 Pd\n0.666194 0.311775 0.617225 Pd\n0.048969 0.694550 0.382775 Pd\n0.860837 0.860837 0.694272 Pd\n0.927232 0.277513 0.851689 Pd\n0.679093 0.679093 0.384964 Pd\n0.541432 0.541432 0.077213 Pd\n0.282574 0.632561 0.235504 Pd\n0.064490 0.064490 0.155661 Pd\n0.643930 0.643930 0.229274 Pd\n0.464219 0.464219 0.922787 Pd\n0.694550 0.048969 0.382775 Pd\n0.014494 0.660833 0.000000 Pd\n0.294129 0.294129 0.615036 Pd\n0.397057 0.047070 0.764496 Pd\n0.277513 0.927232 0.851689 Pd\n0.311775 0.666194 0.617225 Pd\n0.632561 0.282574 0.235504 Pd\n0.414656 0.414656 0.770726 Pd\n",
"nsites": 112,
"nelements": 2,
"elements": [
"Cd",
"Pd"
],
"chemical_system": "Cd-Pd",
"density": 9.3059304438712,
"density_atomic": 0.05050308093580472,
"volume": 2217.686484164501,
"volume_molar": 11.924303722489405,
"formula_full": "Cd85 Pd27",
"formula_reduced": "Cd85Pd27",
"formula_anonymous": "A27B85",
"energy": -244.40722457,
"energy_per_atom": -2.182207362232143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.40722457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0550283,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.816000Z",
"spacegroup": 42
},
{
"id": "mp-1522483",
"created_at": "2022-09-04T14:47:08.538381Z",
"structure_string": "Ba1 Sr1 Tb1 Sn1 O6\n1.0\n-0.000000 -4.298575 -4.298575\n4.298575 -0.000000 -4.298575\n4.298575 -4.298575 0.000000\nBa Sr Tb Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Tb\n-0.000000 0.000000 0.000000 Sn\n0.759344 0.240656 0.240656 O\n0.240656 0.759344 0.759344 O\n0.759344 0.240656 0.759344 O\n0.240656 0.759344 0.240656 O\n0.759344 0.759344 0.240656 O\n0.240656 0.240656 0.759344 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Tb",
"Sn",
"O"
],
"chemical_system": "Ba-O-Sn-Sr-Tb",
"density": 6.25701031780151,
"density_atomic": 0.06295010787401764,
"volume": 158.85596288433769,
"volume_molar": 9.56652969054817,
"formula_full": "Ba1 Sr1 Tb1 Sn1 O6",
"formula_reduced": "BaSrTbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -70.68008594,
"energy_per_atom": -7.068008594,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.55808594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.467000Z",
"spacegroup": 216
},
{
"id": "mp-1205318",
"created_at": "2022-09-04T14:47:08.531154Z",
"structure_string": "Ba2 Ag2 Bi2\n1.0\n2.518981 -4.363003 0.000000\n2.518981 4.363003 0.000000\n0.000000 0.000000 9.475084\nBa Ag Bi\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.250000 Ag\n0.666667 0.333333 0.750000 Ag\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Ag",
"Bi"
],
"chemical_system": "Ag-Ba-Bi",
"density": 7.242348579265253,
"density_atomic": 0.028808973396452994,
"volume": 208.26844182995876,
"volume_molar": 20.90369787609806,
"formula_full": "Ba2 Ag2 Bi2",
"formula_reduced": "BaAgBi",
"formula_anonymous": "ABC",
"energy": -21.23223476,
"energy_per_atom": -3.5387057933333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.23223476,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027743,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.348000Z",
"spacegroup": 194
},
{
"id": "mp-1213320",
"created_at": "2022-09-04T14:47:08.526422Z",
"structure_string": "Eu4 Ni14 P8\n1.0\n3.744486 0.000000 0.000000\n0.000000 9.263088 0.000000\n0.000000 0.000000 10.469302\nEu Ni P\n4 14 8\ndirect\n0.000000 0.439725 0.518878 Eu\n0.500000 0.560275 0.018878 Eu\n0.000000 0.062947 0.736729 Eu\n0.500000 0.937053 0.236729 Eu\n0.000000 0.770699 0.407827 Ni\n0.500000 0.229301 0.907827 Ni\n0.000000 0.752773 0.640411 Ni\n0.500000 0.247227 0.140411 Ni\n0.000000 0.818368 0.998109 Ni\n0.500000 0.181632 0.498109 Ni\n0.000000 0.440537 0.217417 Ni\n0.500000 0.559463 0.717417 Ni\n0.000000 0.402480 0.819152 Ni\n0.500000 0.597520 0.319152 Ni\n0.000000 0.194012 0.311255 Ni\n0.500000 0.805988 0.811255 Ni\n0.000000 0.084392 0.042413 Ni\n0.500000 0.915608 0.542413 Ni\n0.000000 0.687223 0.204271 P\n0.500000 0.312777 0.704271 P\n0.000000 0.021518 0.455091 P\n0.500000 0.978482 0.955091 P\n0.000000 0.318772 0.024536 P\n0.500000 0.681228 0.524536 P\n0.000000 0.656563 0.828711 P\n0.500000 0.343437 0.328711 P\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Eu",
"Ni",
"P"
],
"chemical_system": "Eu-Ni-P",
"density": 7.670223495292267,
"density_atomic": 0.07159910921358055,
"volume": 363.13300941275475,
"volume_molar": 8.410915758792362,
"formula_full": "Eu4 Ni14 P8",
"formula_reduced": "Eu2Ni7P4",
"formula_anonymous": "A2B4C7",
"energy": -185.0925591,
"energy_per_atom": -7.11894458076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.0925591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.7990664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.288000Z",
"spacegroup": 31
},
{
"id": "mp-865364",
"created_at": "2022-09-04T14:47:08.522006Z",
"structure_string": "Dy1 Ta1 Ru2\n1.0\n0.000000 3.274650 3.274650\n3.274650 0.000000 3.274650\n3.274650 3.274650 0.000000\nDy Ta Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Ta\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Dy",
"Ta",
"Ru"
],
"chemical_system": "Dy-Ru-Ta",
"density": 12.899983351335372,
"density_atomic": 0.05695545551359725,
"volume": 70.23032234453925,
"volume_molar": 10.573422169474712,
"formula_full": "Dy1 Ta1 Ru2",
"formula_reduced": "DyTaRu2",
"formula_anonymous": "ABC2",
"energy": -36.46206171,
"energy_per_atom": -9.1155154275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.46206171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.307000Z",
"spacegroup": 225
},
{
"id": "mp-1039056",
"created_at": "2022-09-04T14:47:08.519272Z",
"structure_string": "Mg2 Cd4\n1.0\n1.558158 -2.698809 0.000000\n1.558158 2.698809 0.000000\n0.000000 0.000000 16.126172\nMg Cd\n2 4\ndirect\n0.666667 0.333333 0.584470 Mg\n0.333333 0.666667 0.415530 Mg\n0.666667 0.333333 0.916476 Cd\n0.333333 0.666667 0.748552 Cd\n0.666667 0.333333 0.251448 Cd\n0.333333 0.666667 0.083524 Cd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 6.1003529734261255,
"density_atomic": 0.04423910411679856,
"volume": 135.62661631119397,
"volume_molar": 13.612709570475369,
"formula_full": "Mg2 Cd4",
"formula_reduced": "MgCd2",
"formula_anonymous": "AB2",
"energy": -6.84255171,
"energy_per_atom": -1.140425285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.84255171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.16e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.551000Z",
"spacegroup": 164
},
{
"id": "mp-1192560",
"created_at": "2022-09-04T14:47:08.518176Z",
"structure_string": "Y20 Cd6 Ni2\n1.0\n4.821683 -8.351399 0.000000\n4.821683 8.351399 0.000000\n0.000000 0.000000 9.767414\nY Cd Ni\n20 6 2\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.543532 0.456468 0.250000 Y\n0.543532 0.087064 0.250000 Y\n0.912936 0.456468 0.250000 Y\n0.456468 0.543532 0.750000 Y\n0.456468 0.912936 0.750000 Y\n0.087064 0.543532 0.750000 Y\n0.210092 0.789908 0.436512 Y\n0.210092 0.420185 0.436512 Y\n0.579815 0.789908 0.436512 Y\n0.789908 0.210092 0.563488 Y\n0.789908 0.579815 0.563488 Y\n0.420185 0.210092 0.563488 Y\n0.789908 0.210092 0.936512 Y\n0.789908 0.579815 0.936512 Y\n0.420185 0.210092 0.936512 Y\n0.210092 0.789908 0.063488 Y\n0.210092 0.420185 0.063488 Y\n0.579815 0.789908 0.063488 Y\n0.883814 0.116186 0.250000 Cd\n0.883814 0.767628 0.250000 Cd\n0.232372 0.116186 0.250000 Cd\n0.116186 0.883814 0.750000 Cd\n0.116186 0.232372 0.750000 Cd\n0.767628 0.883814 0.750000 Cd\n0.333333 0.666667 0.250000 Ni\n0.666667 0.333333 0.750000 Ni\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Y",
"Cd",
"Ni"
],
"chemical_system": "Cd-Ni-Y",
"density": 5.425123611388705,
"density_atomic": 0.03559512742543648,
"volume": 786.6245192871831,
"volume_molar": 16.918441358624115,
"formula_full": "Y20 Cd6 Ni2",
"formula_reduced": "Y10Cd3Ni",
"formula_anonymous": "AB3C10",
"energy": -153.35191121,
"energy_per_atom": -5.476853971785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.35191121,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.7445605,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.640000Z",
"spacegroup": 194
},
{
"id": "mp-1206714",
"created_at": "2022-09-04T14:47:08.516449Z",
"structure_string": "Al2 Sn1\n1.0\n0.000000 3.353870 3.353870\n3.353870 0.000000 3.353870\n3.353870 3.353870 0.000000\nAl Sn\n2 1\ndirect\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Al",
"Sn"
],
"chemical_system": "Al-Sn",
"density": 3.800187770006927,
"density_atomic": 0.03976056842980884,
"volume": 75.45163760161121,
"volume_molar": 15.146012740313717,
"formula_full": "Al2 Sn1",
"formula_reduced": "Al2Sn",
"formula_anonymous": "AB2",
"energy": -10.55294282,
"energy_per_atom": -3.517647606666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.55294282,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.532000Z",
"spacegroup": 225
},
{
"id": "mp-1183378",
"created_at": "2022-09-04T14:47:08.515427Z",
"structure_string": "Ba1 Pa3\n1.0\n-2.396989 2.396989 4.831099\n2.396989 -2.396989 4.831099\n2.396989 2.396989 -4.831099\nBa Pa\n1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250001 0.499999 Pa\n0.250001 0.750000 0.499999 Pa\n0.500000 0.500000 0.000000 Pa\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Pa"
],
"chemical_system": "Ba-Pa",
"density": 12.419855513545604,
"density_atomic": 0.03602649241475812,
"volume": 111.02940452680359,
"volume_molar": 16.71586756398481,
"formula_full": "Ba1 Pa3",
"formula_reduced": "BaPa3",
"formula_anonymous": "AB3",
"energy": -27.70245807,
"energy_per_atom": -6.9256145175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.70245807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.927000Z",
"spacegroup": 139
},
{
"id": "mp-1225066",
"created_at": "2022-09-04T14:47:08.515160Z",
"structure_string": "Gd3 Er3 Al18\n1.0\n14.245428 -3.098742 0.000000\n14.245428 3.098742 0.000000\n13.571373 0.000000 5.324684\nGd Er Al\n3 3 18\ndirect\n0.110503 0.110503 0.110503 Gd\n0.892438 0.892438 0.892438 Gd\n0.392222 0.392222 0.392222 Gd\n0.001358 0.001358 0.001358 Er\n0.501362 0.501362 0.501362 Er\n0.610613 0.610613 0.610613 Er\n0.926055 0.371698 0.371698 Al\n0.426621 0.871101 0.871101 Al\n0.371698 0.371698 0.926055 Al\n0.871101 0.871101 0.426621 Al\n0.371698 0.926055 0.371698 Al\n0.871101 0.426621 0.871101 Al\n0.577153 0.131260 0.131260 Al\n0.077386 0.631151 0.631151 Al\n0.131260 0.131260 0.577153 Al\n0.631151 0.631151 0.077386 Al\n0.131260 0.577153 0.131260 Al\n0.631151 0.077386 0.631151 Al\n0.502503 0.502503 0.998766 Al\n0.002154 0.002154 0.500020 Al\n0.502503 0.998766 0.502503 Al\n0.002154 0.500020 0.002154 Al\n0.998766 0.502503 0.502503 Al\n0.500020 0.002154 0.002154 Al\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Gd",
"Er",
"Al"
],
"chemical_system": "Al-Er-Gd",
"density": 5.154393659423445,
"density_atomic": 0.05105361351026166,
"volume": 470.0940511326599,
"volume_molar": 11.795718943164648,
"formula_full": "Gd3 Er3 Al18",
"formula_reduced": "GdErAl6",
"formula_anonymous": "ABC6",
"energy": -133.60013737,
"energy_per_atom": -5.566672390416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.60013737,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0408782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.561000Z",
"spacegroup": 160
},
{
"id": "mp-1195761",
"created_at": "2022-09-04T14:47:08.508202Z",
"structure_string": "Rb4 U8 F36\n1.0\n7.091849 0.000000 0.000000\n0.000000 8.796464 0.000000\n0.000000 0.000000 11.735982\nRb U F\n4 8 36\ndirect\n0.866476 0.968050 0.250000 Rb\n0.633524 0.468050 0.250000 Rb\n0.133524 0.031950 0.750000 Rb\n0.366476 0.531950 0.750000 Rb\n0.350903 0.823584 0.449233 U\n0.149097 0.323584 0.050767 U\n0.649097 0.176416 0.949233 U\n0.850903 0.676416 0.550767 U\n0.649097 0.176416 0.550767 U\n0.850903 0.676416 0.949233 U\n0.350903 0.823584 0.050767 U\n0.149097 0.323584 0.449233 U\n0.431001 0.994175 0.597108 F\n0.068999 0.494175 0.902892 F\n0.568999 0.005825 0.097108 F\n0.931001 0.505825 0.402892 F\n0.568999 0.005825 0.402892 F\n0.931001 0.505825 0.097108 F\n0.431001 0.994175 0.902892 F\n0.068999 0.494175 0.597108 F\n0.034165 0.786344 0.407506 F\n0.465835 0.286344 0.092494 F\n0.965835 0.213656 0.907506 F\n0.534165 0.713656 0.592494 F\n0.965835 0.213656 0.592494 F\n0.534165 0.713656 0.907506 F\n0.034165 0.786344 0.092494 F\n0.465835 0.286344 0.407506 F\n0.151621 0.779067 0.604674 F\n0.348379 0.279067 0.895326 F\n0.848379 0.220933 0.104674 F\n0.651621 0.720933 0.395326 F\n0.848379 0.220933 0.395326 F\n0.651621 0.720933 0.104674 F\n0.151621 0.779067 0.895326 F\n0.348379 0.279067 0.604674 F\n0.306735 0.566447 0.422854 F\n0.193265 0.066447 0.077146 F\n0.693265 0.433553 0.922854 F\n0.806735 0.933553 0.577146 F\n0.693265 0.433553 0.577146 F\n0.806735 0.933553 0.922854 F\n0.306735 0.566447 0.077146 F\n0.193265 0.066447 0.422854 F\n0.339537 0.824827 0.250000 F\n0.160463 0.324827 0.250000 F\n0.660463 0.175173 0.750000 F\n0.839537 0.675173 0.750000 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Rb",
"U",
"F"
],
"chemical_system": "F-Rb-U",
"density": 6.6456328267119815,
"density_atomic": 0.06556230185045583,
"volume": 732.1280468383413,
"volume_molar": 9.185371150842427,
"formula_full": "Rb4 U8 F36",
"formula_reduced": "RbU2F9",
"formula_anonymous": "AB2C9",
"energy": -347.42568396,
"energy_per_atom": -7.238035082500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.79368396,
"band_gap": 0.1609999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0071896,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.342000Z",
"spacegroup": 62
},
{
"id": "mp-557628",
"created_at": "2022-09-04T14:47:08.508150Z",
"structure_string": "As4 S4 I8 F24\n1.0\n6.667420 4.801651 0.000000\n-6.667420 4.801651 0.000000\n0.000000 1.162828 14.124433\nAs S I F\n4 4 8 24\ndirect\n0.822411 0.177589 0.250000 As\n0.177589 0.822411 0.750000 As\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.500000 As\n0.789871 0.404200 0.746215 S\n0.210129 0.595800 0.253785 S\n0.404200 0.789871 0.246215 S\n0.595800 0.210129 0.753785 S\n0.259147 0.980887 0.080956 I\n0.980887 0.259147 0.580956 I\n0.009986 0.685566 0.112599 I\n0.740853 0.019113 0.919044 I\n0.990014 0.314434 0.887401 I\n0.314434 0.990014 0.387401 I\n0.685566 0.009986 0.612599 I\n0.019113 0.740853 0.419044 I\n0.599169 0.540546 0.108516 F\n0.278863 0.919754 0.638308 F\n0.973309 0.805471 0.708296 F\n0.721136 0.080246 0.361692 F\n0.400831 0.459454 0.891484 F\n0.384756 0.840877 0.789741 F\n0.080246 0.721136 0.861692 F\n0.840877 0.384756 0.289741 F\n0.523411 0.290184 0.003872 F\n0.290184 0.523411 0.503872 F\n0.540546 0.599169 0.608516 F\n0.805471 0.973309 0.208296 F\n0.026691 0.194529 0.291704 F\n0.709816 0.476589 0.496128 F\n0.615244 0.159123 0.210259 F\n0.159123 0.615244 0.710259 F\n0.413150 0.296000 0.562259 F\n0.459454 0.400831 0.391484 F\n0.919754 0.278864 0.138308 F\n0.476589 0.709816 0.996128 F\n0.194529 0.026691 0.791704 F\n0.586850 0.704000 0.437741 F\n0.704000 0.586850 0.937741 F\n0.296000 0.413150 0.062259 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"As",
"S",
"I",
"F"
],
"chemical_system": "As-F-I-S",
"density": 3.4870448481972525,
"density_atomic": 0.04422935116892913,
"volume": 904.3768208858505,
"volume_molar": 13.61571128863975,
"formula_full": "As4 S4 I8 F24",
"formula_reduced": "AsS(IF3)2",
"formula_anonymous": "ABC2D6",
"energy": -164.98871641,
"energy_per_atom": -4.12471791025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.88871641,
"band_gap": 1.066,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.05e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.545000Z",
"spacegroup": 15
}
]
}