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=total_magnetization&page=3",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization",
"results": [
{
"id": "mp-25301",
"created_at": "2022-09-04T14:44:11.679103Z",
"structure_string": "Ti2 Si4 O12\n1.0\n4.418368 4.878219 0.000000\n-4.418368 4.878219 0.000000\n0.000000 1.847889 5.037355\nTi Si O\n2 4 12\ndirect\n0.889570 0.110430 0.750000 Ti\n0.110430 0.889570 0.250000 Ti\n0.785285 0.619920 0.749630 Si\n0.619920 0.785285 0.249630 Si\n0.380080 0.214715 0.750370 Si\n0.214715 0.380080 0.250370 Si\n0.952280 0.814528 0.631727 O\n0.814528 0.952280 0.131727 O\n0.894156 0.382863 0.775288 O\n0.632990 0.652475 0.545227 O\n0.382863 0.894156 0.275288 O\n0.652475 0.632990 0.045227 O\n0.347525 0.367010 0.954773 O\n0.617137 0.105844 0.724712 O\n0.367010 0.347525 0.454773 O\n0.105844 0.617137 0.224712 O\n0.185472 0.047720 0.868273 O\n0.047720 0.185472 0.368273 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"Si",
"O"
],
"chemical_system": "O-Si-Ti",
"density": 3.0593421408876593,
"density_atomic": 0.08289279299266973,
"volume": 217.14794917806367,
"volume_molar": 7.264975087197921,
"formula_full": "Ti2 Si4 O12",
"formula_reduced": "Ti(SiO3)2",
"formula_anonymous": "AB2C6",
"energy": -156.3731838,
"energy_per_atom": -8.6873991,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.1291838,
"band_gap": 3.3233000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.567000Z",
"spacegroup": 15
},
{
"id": "mp-1001017",
"created_at": "2022-09-04T14:44:11.878991Z",
"structure_string": "Zn2 In4 Se8\n1.0\n0.000000 5.659190 5.659190\n5.659190 0.000000 5.659190\n5.659190 5.659190 0.000000\nZn In Se\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.125000 0.625000 0.625000 In\n0.625000 0.125000 0.625000 In\n0.625000 0.625000 0.125000 In\n0.625000 0.625000 0.625000 In\n0.861234 0.379589 0.379589 Se\n0.379589 0.861234 0.379589 Se\n0.379589 0.379589 0.861234 Se\n0.379589 0.379589 0.379589 Se\n0.388766 0.870411 0.870411 Se\n0.870411 0.388766 0.870411 Se\n0.870411 0.870411 0.388766 Se\n0.870411 0.870411 0.870411 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"In",
"Se"
],
"chemical_system": "In-Se-Zn",
"density": 5.596876625435915,
"density_atomic": 0.03862204049283198,
"volume": 362.4873212640931,
"volume_molar": 15.592497659769355,
"formula_full": "Zn2 In4 Se8",
"formula_reduced": "Zn(InSe2)2",
"formula_anonymous": "AB2C4",
"energy": -52.750659,
"energy_per_atom": -3.767904214285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.974659,
"band_gap": 0.0318,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.982000Z",
"spacegroup": 227
},
{
"id": "mp-1518151",
"created_at": "2022-09-04T14:44:10.763560Z",
"structure_string": "Na1 La1 Hf1 Zr1 O6\n1.0\n-0.000000 -4.137932 -4.137932\n4.137932 -0.000000 -4.137932\n4.137932 -4.137932 -0.000000\nNa La Hf Zr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 La\n0.000000 -0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751754 0.248246 0.248246 O\n0.248246 0.751754 0.751754 O\n0.751754 0.248246 0.751754 O\n0.248246 0.751754 0.248246 O\n0.751754 0.751754 0.248246 O\n0.248246 0.248246 0.751754 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"La",
"Hf",
"Zr",
"O"
],
"chemical_system": "Hf-La-Na-O-Zr",
"density": 6.182704387837784,
"density_atomic": 0.07056997374915498,
"volume": 141.70332605685206,
"volume_molar": 8.533573756745389,
"formula_full": "Na1 La1 Hf1 Zr1 O6",
"formula_reduced": "NaLaHfZrO6",
"formula_anonymous": "ABCDE6",
"energy": -89.47023069,
"energy_per_atom": -8.947023069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.34823069,
"band_gap": 2.4644000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.222000Z",
"spacegroup": 216
},
{
"id": "mp-769005",
"created_at": "2022-09-04T14:44:10.100194Z",
"structure_string": "Ba8 Y4 Cl28\n1.0\n14.303654 0.000000 0.000000\n0.000000 7.687991 0.000000\n0.000000 2.027155 11.938347\nBa Y Cl\n8 4 28\ndirect\n0.565626 0.328289 0.170556 Ba\n0.878604 0.194633 0.209243 Ba\n0.378604 0.805367 0.290757 Ba\n0.065626 0.671711 0.329444 Ba\n0.934374 0.328289 0.670556 Ba\n0.621396 0.194633 0.709243 Ba\n0.121396 0.805367 0.790757 Ba\n0.434374 0.671711 0.829444 Ba\n0.206416 0.162768 0.015205 Y\n0.706416 0.837232 0.484795 Y\n0.293584 0.162768 0.515205 Y\n0.793584 0.837232 0.984795 Y\n0.188298 0.827101 0.113311 Cl\n0.374294 0.151546 0.108497 Cl\n0.435234 0.635381 0.092023 Cl\n0.942321 0.858449 0.114454 Cl\n0.090189 0.321279 0.140334 Cl\n0.702998 0.998541 0.137802 Cl\n0.756515 0.525690 0.115586 Cl\n0.256515 0.474310 0.384414 Cl\n0.202998 0.001459 0.362198 Cl\n0.590189 0.678721 0.359666 Cl\n0.442321 0.141551 0.385546 Cl\n0.935234 0.364619 0.407977 Cl\n0.874294 0.848454 0.391503 Cl\n0.688298 0.172899 0.386689 Cl\n0.311702 0.827101 0.613311 Cl\n0.125706 0.151546 0.608497 Cl\n0.064766 0.635381 0.592023 Cl\n0.557679 0.858449 0.614454 Cl\n0.409811 0.321279 0.640334 Cl\n0.797002 0.998541 0.637802 Cl\n0.743485 0.525690 0.615586 Cl\n0.243485 0.474310 0.884414 Cl\n0.297002 0.001459 0.862198 Cl\n0.909811 0.678721 0.859666 Cl\n0.057679 0.141551 0.885546 Cl\n0.564766 0.364619 0.907977 Cl\n0.625706 0.848454 0.891503 Cl\n0.811702 0.172899 0.886689 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"Y",
"Cl"
],
"chemical_system": "Ba-Cl-Y",
"density": 3.095033907350473,
"density_atomic": 0.030468840754849118,
"volume": 1312.81660243782,
"volume_molar": 19.764915929863776,
"formula_full": "Ba8 Y4 Cl28",
"formula_reduced": "Ba2YCl7",
"formula_anonymous": "AB2C7",
"energy": -205.57385913,
"energy_per_atom": -5.139346478249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.38185913,
"band_gap": 4.3211,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.432000Z",
"spacegroup": 14
},
{
"id": "mp-1191513",
"created_at": "2022-09-04T14:44:11.313282Z",
"structure_string": "Na6 Sc2 B4 O12\n1.0\n9.083945 0.000000 0.000000\n0.000000 5.123867 0.000000\n0.000000 3.919184 5.900061\nNa Sc B O\n6 2 4 12\ndirect\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.832309 0.262561 0.735985 Na\n0.332309 0.737439 0.764015 Na\n0.167691 0.737439 0.264015 Na\n0.667691 0.262561 0.235985 Na\n0.500000 0.500000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.668484 0.773299 0.738625 B\n0.168484 0.226701 0.761375 B\n0.331516 0.226701 0.261375 B\n0.831516 0.773299 0.238625 B\n0.583959 0.524031 0.774240 O\n0.083959 0.475969 0.725760 O\n0.416041 0.475969 0.225760 O\n0.916041 0.524031 0.274240 O\n0.606479 0.064434 0.655171 O\n0.106479 0.935566 0.844829 O\n0.393521 0.935566 0.344829 O\n0.893521 0.064434 0.155171 O\n0.817558 0.733170 0.790520 O\n0.317558 0.266830 0.709480 O\n0.182442 0.266830 0.209480 O\n0.682442 0.733170 0.290520 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Sc",
"B",
"O"
],
"chemical_system": "B-Na-O-Sc",
"density": 2.8001614063969953,
"density_atomic": 0.08739415661302509,
"volume": 274.61790273084546,
"volume_molar": 6.890781939421416,
"formula_full": "Na6 Sc2 B4 O12",
"formula_reduced": "Na3Sc(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -174.26935885,
"energy_per_atom": -7.2612232854166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.02535885,
"band_gap": 3.6398,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.374000Z",
"spacegroup": 14
},
{
"id": "mp-1032036",
"created_at": "2022-09-04T14:44:10.502511Z",
"structure_string": "Mg6 Zn1 Sn1 O8\n1.0\n8.869490 -0.000000 0.000000\n0.000000 4.439153 0.000000\n0.000000 0.000000 4.439153\nMg Zn Sn O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.262996 0.000000 0.500000 Mg\n0.737004 -0.000000 0.500000 Mg\n0.262996 0.500000 0.000000 Mg\n0.737004 0.500000 -0.000000 Mg\n0.000000 0.000000 -0.000000 Zn\n0.000000 0.500000 0.500000 Sn\n0.260133 0.000000 -0.000000 O\n0.739867 -0.000000 0.000000 O\n0.271787 0.500000 0.500000 O\n0.728213 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn-Zn",
"density": 4.350736533226578,
"density_atomic": 0.09154214970931146,
"volume": 174.78287379974557,
"volume_molar": 6.57854417787115,
"formula_full": "Mg6 Zn1 Sn1 O8",
"formula_reduced": "Mg6ZnSnO8",
"formula_anonymous": "ABC6D8",
"energy": -94.42175629,
"energy_per_atom": -5.901359768125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.92575629,
"band_gap": 3.8716,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.525000Z",
"spacegroup": 123
},
{
"id": "mp-1520660",
"created_at": "2022-09-04T14:44:10.826905Z",
"structure_string": "Ba4 Ca4 Dy4 Bi4 O24\n1.0\n8.549664 0.000000 0.000000\n0.000000 8.549548 0.000000\n0.000000 0.000000 8.534503\nBa Ca Dy Bi O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.250000 0.250000 0.250000 Dy\n0.750000 0.750000 0.250000 Dy\n0.750000 0.250000 0.750000 Dy\n0.250000 0.750000 0.750000 Dy\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.992808 0.190053 0.286642 O\n0.007192 0.809947 0.286642 O\n0.007192 0.190053 0.713358 O\n0.992808 0.809947 0.713358 O\n0.305715 0.992785 0.207549 O\n0.305715 0.007215 0.792451 O\n0.694285 0.007215 0.207549 O\n0.694285 0.992785 0.792451 O\n0.216238 0.277991 0.994760 O\n0.783762 0.277991 0.005240 O\n0.216238 0.722009 0.005240 O\n0.783762 0.722009 0.994760 O\n0.507192 0.309947 0.213358 O\n0.492808 0.690053 0.213358 O\n0.492808 0.309947 0.786642 O\n0.507192 0.690053 0.786642 O\n0.194285 0.507215 0.292451 O\n0.194285 0.492785 0.707549 O\n0.805715 0.492785 0.292451 O\n0.805715 0.507215 0.707549 O\n0.283762 0.222009 0.505240 O\n0.716238 0.222009 0.494760 O\n0.283762 0.777991 0.494760 O\n0.716238 0.777991 0.505240 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Dy",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-Dy-O",
"density": 6.866236710247366,
"density_atomic": 0.06411941533297799,
"volume": 623.83600649314,
"volume_molar": 9.392070605644907,
"formula_full": "Ba4 Ca4 Dy4 Bi4 O24",
"formula_reduced": "BaCaDyBiO6",
"formula_anonymous": "ABCDE6",
"energy": -280.6763518,
"energy_per_atom": -7.016908795000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.1883518,
"band_gap": 1.7625000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.379000Z",
"spacegroup": 48
},
{
"id": "mp-1516939",
"created_at": "2022-09-04T14:44:11.412806Z",
"structure_string": "Ba1 Na1 Hf1 Bi1 O6\n1.0\n0.000000 -4.194561 -4.194561\n4.194561 0.000000 -4.194561\n4.194561 -4.194561 0.000000\nBa Na Hf Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Bi\n0.747050 0.252950 0.252950 O\n0.252950 0.747050 0.747050 O\n0.747050 0.252950 0.747050 O\n0.252950 0.747050 0.252950 O\n0.747050 0.747050 0.252950 O\n0.252950 0.252950 0.747050 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Hf",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Hf-Na-O",
"density": 7.242682486231277,
"density_atomic": 0.0677501811298548,
"volume": 147.6010814027684,
"volume_molar": 8.888744885356894,
"formula_full": "Ba1 Na1 Hf1 Bi1 O6",
"formula_reduced": "BaNaHfBiO6",
"formula_anonymous": "ABCDE6",
"energy": -72.99439461,
"energy_per_atom": -7.299439461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.87239461,
"band_gap": 1.0663,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.913000Z",
"spacegroup": 216
},
{
"id": "mp-1031545",
"created_at": "2022-09-04T14:44:10.147458Z",
"structure_string": "Rb1 Mg6 Al1 O8\n1.0\n8.480660 -0.000000 0.000000\n0.000000 4.602389 0.000000\n0.000000 0.000000 4.602389\nRb Mg Al O\n1 6 1 8\ndirect\n0.500000 -0.000000 -0.000000 Rb\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252419 0.000000 0.500000 Mg\n0.747581 -0.000000 0.500000 Mg\n0.252419 0.500000 -0.000000 Mg\n0.747581 0.500000 0.000000 Mg\n-0.000000 -0.000000 -0.000000 Al\n0.204586 0.000000 0.000000 O\n0.795414 -0.000000 -0.000000 O\n0.246779 0.500000 0.500000 O\n0.753221 0.500000 0.500000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O-Rb",
"density": 3.570663151060416,
"density_atomic": 0.08906840689048492,
"volume": 179.63720873185687,
"volume_molar": 6.761253479479644,
"formula_full": "Rb1 Mg6 Al1 O8",
"formula_reduced": "RbMg6AlO8",
"formula_anonymous": "ABC6D8",
"energy": -94.76496282,
"energy_per_atom": -5.92281017625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.26896282,
"band_gap": 4.2608,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.012000Z",
"spacegroup": 123
},
{
"id": "mp-18385",
"created_at": "2022-09-04T14:44:10.614152Z",
"structure_string": "Lu8 Si8 O28\n1.0\n6.582908 0.000000 0.000000\n0.000000 6.582908 0.000000\n0.000000 0.000000 12.009693\nLu Si O\n8 8 28\ndirect\n0.647470 0.124745 0.366423 Lu\n0.352530 0.875255 0.866423 Lu\n0.124745 0.647470 0.633577 Lu\n0.624745 0.852530 0.116423 Lu\n0.375255 0.147470 0.616423 Lu\n0.852530 0.624745 0.883577 Lu\n0.147470 0.375255 0.383577 Lu\n0.875255 0.352530 0.133577 Lu\n0.847620 0.098099 0.878478 Si\n0.152380 0.901901 0.378478 Si\n0.098099 0.847620 0.121522 Si\n0.598099 0.652380 0.628478 Si\n0.401901 0.347620 0.128478 Si\n0.652380 0.598099 0.371522 Si\n0.347620 0.401901 0.871522 Si\n0.901901 0.152380 0.621522 Si\n0.861056 0.307364 0.951908 O\n0.138944 0.692636 0.451908 O\n0.307364 0.861056 0.048092 O\n0.807364 0.638944 0.701908 O\n0.192636 0.361056 0.201908 O\n0.638944 0.807364 0.298092 O\n0.361056 0.192636 0.798092 O\n0.692636 0.138944 0.548092 O\n0.664228 0.944675 0.926542 O\n0.335772 0.055325 0.426542 O\n0.944675 0.664228 0.073458 O\n0.444675 0.835772 0.676542 O\n0.555325 0.164228 0.176542 O\n0.835772 0.444675 0.323458 O\n0.164228 0.555325 0.823458 O\n0.055325 0.335772 0.573458 O\n0.815497 0.184503 0.750000 O\n0.315497 0.315497 0.000000 O\n0.684503 0.684503 0.500000 O\n0.184503 0.815497 0.250000 O\n0.070461 0.970455 0.624609 O\n0.529545 0.570461 0.874609 O\n0.470455 0.429539 0.374609 O\n0.570461 0.529545 0.125391 O\n0.429539 0.470455 0.625391 O\n0.929539 0.029545 0.124609 O\n0.970455 0.070461 0.375391 O\n0.029545 0.929539 0.875391 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Lu",
"Si",
"O"
],
"chemical_system": "Lu-O-Si",
"density": 6.612350629933817,
"density_atomic": 0.08454446873632883,
"volume": 520.4361758688675,
"volume_molar": 7.123045244723717,
"formula_full": "Lu8 Si8 O28",
"formula_reduced": "Lu2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -381.11787794,
"energy_per_atom": -8.66176995318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.88187794,
"band_gap": 5.1197,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.406000Z",
"spacegroup": 92
},
{
"id": "mp-1199091",
"created_at": "2022-09-04T14:44:10.685177Z",
"structure_string": "Li12 B20 H8 O40\n1.0\n6.940908 0.000000 0.000000\n0.000000 6.940908 0.000000\n0.000000 0.000000 14.695267\nLi B H O\n12 20 8 40\ndirect\n0.364831 0.351807 0.092939 Li\n0.635169 0.648193 0.592939 Li\n0.851807 0.135169 0.342939 Li\n0.148193 0.864831 0.842939 Li\n0.648193 0.635169 0.407061 Li\n0.351807 0.364831 0.907061 Li\n0.135169 0.851807 0.657061 Li\n0.864831 0.148193 0.157061 Li\n0.305654 0.694346 0.250000 Li\n0.694346 0.305654 0.750000 Li\n0.194346 0.194346 0.500000 Li\n0.805654 0.805654 0.000000 Li\n0.256838 0.997358 0.142251 B\n0.743162 0.002642 0.642251 B\n0.497358 0.243162 0.392251 B\n0.502642 0.756838 0.892251 B\n0.002642 0.743162 0.357749 B\n0.997358 0.256838 0.857749 B\n0.243162 0.497358 0.607749 B\n0.756838 0.502642 0.107749 B\n0.257046 0.238956 0.272160 B\n0.742954 0.761044 0.772160 B\n0.738956 0.242954 0.522160 B\n0.261044 0.757046 0.022160 B\n0.761044 0.742954 0.227840 B\n0.238956 0.257046 0.727840 B\n0.242954 0.738956 0.477840 B\n0.757046 0.261044 0.977840 B\n0.563708 0.436292 0.250000 B\n0.436292 0.563708 0.750000 B\n0.936292 0.936292 0.500000 B\n0.063708 0.063708 0.000000 B\n0.014947 0.401583 0.266104 H\n0.985053 0.598417 0.766104 H\n0.901583 0.485053 0.516104 H\n0.098417 0.514947 0.016104 H\n0.598417 0.985053 0.233896 H\n0.401583 0.014947 0.733896 H\n0.485053 0.901583 0.483896 H\n0.514947 0.098417 0.983896 H\n0.280925 0.807498 0.119878 O\n0.719075 0.192502 0.619878 O\n0.307498 0.219075 0.369878 O\n0.692502 0.780925 0.869878 O\n0.192502 0.719075 0.380122 O\n0.807498 0.280925 0.880122 O\n0.219075 0.307498 0.630122 O\n0.780925 0.692502 0.130122 O\n0.357677 0.404549 0.231013 O\n0.642323 0.595451 0.731013 O\n0.904549 0.142323 0.481013 O\n0.095451 0.857677 0.981013 O\n0.595451 0.642323 0.268987 O\n0.404549 0.357677 0.768987 O\n0.142323 0.904549 0.518987 O\n0.857677 0.095451 0.018987 O\n0.676192 0.371320 0.168026 O\n0.323808 0.628680 0.668026 O\n0.871320 0.823808 0.418026 O\n0.128680 0.176192 0.918026 O\n0.628680 0.323808 0.331974 O\n0.371320 0.676192 0.831974 O\n0.823808 0.871320 0.581974 O\n0.176192 0.128680 0.081974 O\n0.315538 0.053312 0.227553 O\n0.684462 0.946688 0.727553 O\n0.553312 0.184462 0.477553 O\n0.446688 0.815538 0.977553 O\n0.946688 0.684462 0.272447 O\n0.053312 0.315538 0.772447 O\n0.184462 0.553312 0.522447 O\n0.815538 0.446688 0.022447 O\n0.045815 0.263014 0.262443 O\n0.954185 0.736986 0.762443 O\n0.763014 0.454185 0.512443 O\n0.236986 0.545815 0.012443 O\n0.736986 0.954185 0.237557 O\n0.263014 0.045815 0.737557 O\n0.454185 0.763014 0.487557 O\n0.545815 0.236986 0.987557 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"B",
"H",
"O"
],
"chemical_system": "B-H-Li-O",
"density": 2.222500528440691,
"density_atomic": 0.11300038673206515,
"volume": 707.9621788347304,
"volume_molar": 5.329309867123799,
"formula_full": "Li12 B20 H8 O40",
"formula_reduced": "Li3B5(HO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -587.68259111,
"energy_per_atom": -7.346032388875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.20259111,
"band_gap": 5.833799999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.564000Z",
"spacegroup": 96
},
{
"id": "mp-781683",
"created_at": "2022-09-04T14:44:11.994505Z",
"structure_string": "Li4 Fe4 P8 H4 O28\n1.0\n6.607403 -0.122464 0.008753\n-0.991956 -0.160245 10.695280\n0.626399 -7.478392 0.216903\nLi Fe P H O\n4 4 8 4 28\ndirect\n0.116309 0.537240 0.316128 Li\n0.116448 0.037277 0.816221 Li\n0.883625 0.462756 0.683870 Li\n0.883630 0.962728 0.183881 Li\n0.351519 0.692177 0.589071 Fe\n0.648603 0.307996 0.410707 Fe\n0.351493 0.191759 0.089473 Fe\n0.648372 0.807832 0.910728 Fe\n0.159090 0.773781 0.993990 P\n0.159108 0.273772 0.494005 P\n0.840944 0.226265 0.006000 P\n0.840891 0.726227 0.505977 P\n0.389548 0.410152 0.766459 P\n0.389625 0.910160 0.266454 P\n0.610404 0.589837 0.233532 P\n0.610429 0.089849 0.733578 P\n0.164433 0.579527 0.925919 H\n0.164509 0.079523 0.425872 H\n0.835510 0.420510 0.074074 H\n0.835504 0.920485 0.574121 H\n0.086933 0.628826 0.023017 O\n0.086964 0.128813 0.522953 O\n0.913024 0.371233 0.976959 O\n0.913016 0.871189 0.477009 O\n0.016268 0.145529 0.028699 O\n0.016222 0.645497 0.528592 O\n0.983776 0.854531 0.971355 O\n0.983782 0.354511 0.471359 O\n0.238296 0.801872 0.182771 O\n0.238250 0.301828 0.682794 O\n0.761793 0.198142 0.817220 O\n0.761686 0.698158 0.317200 O\n0.276379 0.529541 0.755329 O\n0.276457 0.029556 0.255411 O\n0.723598 0.470466 0.244637 O\n0.723532 0.970434 0.744652 O\n0.331527 0.793453 0.842499 O\n0.331577 0.293483 0.342542 O\n0.668478 0.206571 0.157472 O\n0.668461 0.706524 0.657461 O\n0.393653 0.361516 0.957262 O\n0.393708 0.861490 0.457246 O\n0.606307 0.638465 0.042703 O\n0.606310 0.138501 0.542770 O\n0.407074 0.581103 0.352108 O\n0.407114 0.081135 0.852213 O\n0.592895 0.418893 0.647862 O\n0.592929 0.918886 0.147847 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.9936876567113537,
"density_atomic": 0.09099999636449368,
"volume": 527.4725485453822,
"volume_molar": 6.617737363283803,
"formula_full": "Li4 Fe4 P8 H4 O28",
"formula_reduced": "LiFeP2HO7",
"formula_anonymous": "ABCD2E7",
"energy": -350.44380968,
"energy_per_atom": -7.300912701666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.18380968,
"band_gap": 3.9745,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.157000Z",
"spacegroup": 2
}
]
}