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=11489",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=11487",
"results": [
{
"id": "mp-1220865",
"created_at": "2022-09-04T14:42:53.387038Z",
"structure_string": "Na1 Sm2 Se3\n1.0\n-2.084731 2.954285 6.326965\n2.084731 -2.954285 6.326965\n2.084731 2.954285 -6.326965\nNa Sm Se\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.663717 0.663717 0.000000 Sm\n0.336283 0.336283 0.000000 Sm\n0.500000 0.000000 0.500000 Se\n0.168508 0.668508 0.500000 Se\n0.831492 0.331492 0.500000 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Na",
"Sm",
"Se"
],
"chemical_system": "Na-Se-Sm",
"density": 5.972228669256479,
"density_atomic": 0.03849403290658527,
"volume": 155.86831378672107,
"volume_molar": 15.644348760791381,
"formula_full": "Na1 Sm2 Se3",
"formula_reduced": "NaSm2Se3",
"formula_anonymous": "AB2C3",
"energy": -33.02343065,
"energy_per_atom": -5.503905108333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.60743065,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.099000Z",
"spacegroup": 71
},
{
"id": "mp-777672",
"created_at": "2022-09-04T14:42:53.389869Z",
"structure_string": "Li2 Fe2 F6\n1.0\n-3.235396 0.000000 0.000000\n-0.020415 -6.303720 0.000000\n-0.021831 -2.114396 5.939617\nLi Fe F\n2 2 6\ndirect\n0.498882 0.000120 0.995017 Li\n0.499685 0.498996 0.501589 Li\n0.997580 0.497678 0.000703 Fe\n0.997531 0.000146 0.500705 Fe\n0.498451 0.553258 0.186631 F\n0.496366 0.813658 0.447366 F\n0.988444 0.857382 0.862255 F\n0.988690 0.137288 0.142164 F\n0.495999 0.436217 0.818682 F\n0.497960 0.181402 0.564356 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.283862674991411,
"density_atomic": 0.0825500232389644,
"volume": 121.13866971366161,
"volume_molar": 7.295141204948191,
"formula_full": "Li2 Fe2 F6",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -59.75201605000001,
"energy_per_atom": -5.9752016050000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.46801605,
"band_gap": 3.2845,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.849000Z",
"spacegroup": 38
},
{
"id": "mp-1211176",
"created_at": "2022-09-04T14:42:53.605977Z",
"structure_string": "Li12 As2 S10 I2\n1.0\n3.655197 6.320814 0.000000\n-3.655197 6.320814 0.000000\n0.000000 4.164830 12.033385\nLi As S I\n12 2 10 2\ndirect\n0.480059 0.526027 0.507481 Li\n0.526027 0.480059 0.007481 Li\n0.043161 0.536414 0.490244 Li\n0.536414 0.043161 0.990244 Li\n0.346362 0.658979 0.729721 Li\n0.658979 0.346362 0.229721 Li\n0.139994 0.308125 0.727354 Li\n0.308125 0.139994 0.227354 Li\n0.975736 0.028670 0.999641 Li\n0.028670 0.975736 0.499641 Li\n0.799429 0.856785 0.729540 Li\n0.856785 0.799429 0.229540 Li\n0.015760 0.514614 0.990102 As\n0.514614 0.015760 0.490102 As\n0.202621 0.695488 0.927220 S\n0.695488 0.202621 0.427220 S\n0.195113 0.212563 0.924483 S\n0.212563 0.195113 0.424483 S\n0.450860 0.960014 0.671332 S\n0.960014 0.450860 0.171332 S\n0.135403 0.642041 0.619267 S\n0.642041 0.135403 0.119267 S\n0.711261 0.701622 0.926937 S\n0.701622 0.711261 0.426937 S\n0.756065 0.266834 0.742679 I\n0.266834 0.756065 0.242679 I\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"As",
"S",
"I"
],
"chemical_system": "As-I-Li-S",
"density": 2.411796439037139,
"density_atomic": 0.046759702686742996,
"volume": 556.0343309747209,
"volume_molar": 12.87891157123922,
"formula_full": "Li12 As2 S10 I2",
"formula_reduced": "Li6AsS5I",
"formula_anonymous": "ABC5D6",
"energy": -108.18279834999998,
"energy_per_atom": -4.160876859615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.39479835,
"band_gap": 1.5997999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0059555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.596000Z",
"spacegroup": 9
},
{
"id": "mp-775907",
"created_at": "2022-09-04T14:42:53.283761Z",
"structure_string": "Y12 O18\n1.0\n3.502706 0.000000 0.000000\n0.000000 8.617199 0.000000\n0.000000 2.190519 14.338563\nY O\n12 18\ndirect\n0.250000 0.816978 0.008189 Y\n0.250000 0.456264 0.115349 Y\n0.750000 0.822063 0.218394 Y\n0.750000 0.183554 0.284131 Y\n0.250000 0.505098 0.393659 Y\n0.250000 0.869970 0.435667 Y\n0.750000 0.130030 0.564333 Y\n0.750000 0.494902 0.606341 Y\n0.250000 0.816446 0.715869 Y\n0.250000 0.177937 0.781606 Y\n0.750000 0.543736 0.884651 Y\n0.750000 0.183022 0.991811 Y\n0.750000 0.620542 0.030772 O\n0.750000 0.283587 0.130843 O\n0.750000 0.938029 0.070776 O\n0.250000 0.684822 0.181972 O\n0.250000 0.348365 0.283346 O\n0.250000 0.988693 0.271179 O\n0.750000 0.033913 0.426429 O\n0.750000 0.702477 0.370313 O\n0.750000 0.373480 0.465233 O\n0.250000 0.626520 0.534767 O\n0.250000 0.297523 0.629687 O\n0.250000 0.966087 0.573571 O\n0.750000 0.011307 0.728821 O\n0.750000 0.651635 0.716654 O\n0.750000 0.315178 0.818028 O\n0.250000 0.061971 0.929224 O\n0.250000 0.716413 0.869157 O\n0.250000 0.379458 0.969228 O\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Y",
"O"
],
"chemical_system": "O-Y",
"density": 5.198378391728842,
"density_atomic": 0.06931796703676847,
"volume": 432.78822623414555,
"volume_molar": 8.68770539217583,
"formula_full": "Y12 O18",
"formula_reduced": "Y2O3",
"formula_anonymous": "A2B3",
"energy": -284.21199218,
"energy_per_atom": -9.473733072666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.84599218,
"band_gap": 3.5727,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.03e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.278000Z",
"spacegroup": 11
},
{
"id": "mp-30101",
"created_at": "2022-09-04T14:42:53.292821Z",
"structure_string": "Ba16 Si12 Br8\n1.0\n8.971389 0.000000 0.000000\n0.000000 8.904853 0.000000\n0.000000 3.156553 14.925741\nBa Si Br\n16 12 8\ndirect\n0.711118 0.521197 0.955431 Ba\n0.211118 0.978803 0.044569 Ba\n0.288882 0.478803 0.044569 Ba\n0.788882 0.021197 0.955431 Ba\n0.661716 0.734279 0.330692 Ba\n0.161716 0.765721 0.669308 Ba\n0.338284 0.265721 0.669308 Ba\n0.838284 0.234279 0.330692 Ba\n0.061957 0.370662 0.854290 Ba\n0.561957 0.129338 0.145710 Ba\n0.938043 0.629338 0.145710 Ba\n0.438043 0.870662 0.854290 Ba\n0.678029 0.618470 0.653829 Ba\n0.178029 0.881530 0.346171 Ba\n0.321971 0.381530 0.346171 Ba\n0.821971 0.118470 0.653829 Ba\n0.064893 0.739279 0.912336 Si\n0.564893 0.760721 0.087664 Si\n0.935107 0.260721 0.087664 Si\n0.435107 0.239279 0.912336 Si\n0.432430 0.492127 0.815340 Si\n0.932430 0.007873 0.184660 Si\n0.567570 0.507873 0.184660 Si\n0.067570 0.992127 0.815340 Si\n0.630030 0.302519 0.802211 Si\n0.130030 0.197481 0.197789 Si\n0.369970 0.697481 0.197789 Si\n0.869970 0.802519 0.802211 Si\n0.359290 0.634220 0.507482 Br\n0.859290 0.865780 0.492518 Br\n0.640710 0.365780 0.492518 Br\n0.140710 0.134220 0.507482 Br\n0.493401 0.946447 0.636985 Br\n0.993401 0.553553 0.363015 Br\n0.506599 0.053553 0.363015 Br\n0.006599 0.446447 0.636985 Br\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Si",
"Br"
],
"chemical_system": "Ba-Br-Si",
"density": 4.41940586477593,
"density_atomic": 0.030191184824534197,
"volume": 1192.4010339185297,
"volume_molar": 19.94668574618589,
"formula_full": "Ba16 Si12 Br8",
"formula_reduced": "Ba4Si3Br2",
"formula_anonymous": "A2B3C4",
"energy": -149.30928584999998,
"energy_per_atom": -4.147480162499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.88928585000002,
"band_gap": 0.3695000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037273,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.518000Z",
"spacegroup": 14
},
{
"id": "mp-1104310",
"created_at": "2022-09-04T14:42:53.294723Z",
"structure_string": "Tb3 Ga8 Au3\n1.0\n-2.181289 4.808588 6.433942\n2.181289 -4.808588 6.433942\n2.181289 4.808588 -6.433942\nTb Ga Au\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Tb\n0.196816 0.196816 0.000000 Tb\n0.803184 0.803184 0.000000 Tb\n0.075760 0.357366 0.718394 Ga\n0.924240 0.642634 0.281606 Ga\n0.638972 0.357366 0.281606 Ga\n0.361028 0.642634 0.718394 Ga\n0.788846 0.159514 0.629332 Ga\n0.211154 0.840486 0.370668 Ga\n0.530182 0.159514 0.370668 Ga\n0.469818 0.840486 0.629332 Ga\n0.000000 0.500000 0.500000 Au\n0.798651 0.000000 0.798651 Au\n0.201349 0.000000 0.201349 Au\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tb",
"Ga",
"Au"
],
"chemical_system": "Au-Ga-Tb",
"density": 9.999019348350366,
"density_atomic": 0.0518632974054946,
"volume": 269.9404145197445,
"volume_molar": 11.61156552179035,
"formula_full": "Tb3 Ga8 Au3",
"formula_reduced": "Tb3Ga8Au3",
"formula_anonymous": "A3B3C8",
"energy": -55.7472087,
"energy_per_atom": -3.9819434785714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.7472087,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.89e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.681000Z",
"spacegroup": 71
},
{
"id": "mp-974997",
"created_at": "2022-09-04T14:42:53.332392Z",
"structure_string": "Rb3 Ge1\n1.0\n-3.127845 3.127845 4.830187\n3.127845 -3.127845 4.830187\n3.127845 3.127845 -4.830187\nRb Ge\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Ge"
],
"chemical_system": "Ge-Rb",
"density": 2.890599335312197,
"density_atomic": 0.021161459046470085,
"volume": 189.02288312049234,
"volume_molar": 28.458060225315823,
"formula_full": "Rb3 Ge1",
"formula_reduced": "Rb3Ge",
"formula_anonymous": "AB3",
"energy": -6.77711379,
"energy_per_atom": -1.6942784475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.77711379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0020553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.733000Z",
"spacegroup": 139
},
{
"id": "mp-1102452",
"created_at": "2022-09-04T14:42:53.351412Z",
"structure_string": "Zr4 Fe4 Si4\n1.0\n3.990561 0.000000 0.000000\n0.000000 6.424420 0.000000\n0.000000 0.000000 6.998821\nZr Fe Si\n4 4 4\ndirect\n0.250000 0.994839 0.302560 Zr\n0.250000 0.494839 0.197440 Zr\n0.750000 0.005161 0.697440 Zr\n0.750000 0.505161 0.802560 Zr\n0.250000 0.154976 0.937549 Fe\n0.250000 0.654976 0.562451 Fe\n0.750000 0.845024 0.062451 Fe\n0.750000 0.345024 0.437549 Fe\n0.250000 0.291227 0.606598 Si\n0.250000 0.791227 0.893402 Si\n0.750000 0.708773 0.393402 Si\n0.750000 0.208773 0.106598 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-Zr",
"density": 6.483919626379428,
"density_atomic": 0.06687880130983336,
"volume": 179.42905322729837,
"volume_molar": 9.004558458069358,
"formula_full": "Zr4 Fe4 Si4",
"formula_reduced": "ZrFeSi",
"formula_anonymous": "ABC",
"energy": -98.55377143,
"energy_per_atom": -8.212814285833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.83777143,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001481,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.884000Z",
"spacegroup": 62
},
{
"id": "mp-752896",
"created_at": "2022-09-04T14:42:53.358098Z",
"structure_string": "Fe4 C4 O14\n1.0\n-4.953070 0.000000 0.000000\n2.472886 4.300636 0.000000\n0.173230 -0.003602 -16.011580\nFe C O\n4 4 14\ndirect\n0.336354 0.671288 0.136256 Fe\n0.333803 0.671002 0.363706 Fe\n0.666197 0.328998 0.636294 Fe\n0.663646 0.328712 0.863744 Fe\n0.667059 0.334791 0.096295 C\n0.667594 0.334898 0.403712 C\n0.332406 0.665102 0.596288 C\n0.332941 0.665209 0.903705 C\n0.412899 0.068647 0.406063 O\n0.066977 0.410760 0.904681 O\n0.412044 0.346038 0.097581 O\n0.344373 0.410505 0.595952 O\n0.655715 0.068543 0.094061 O\n0.066380 0.654161 0.597284 O\n0.664258 0.324783 0.750024 O\n0.335742 0.675217 0.249976 O\n0.933620 0.345839 0.402716 O\n0.344285 0.931457 0.905939 O\n0.655627 0.589495 0.404048 O\n0.587956 0.653962 0.902419 O\n0.933023 0.589240 0.095319 O\n0.587101 0.931353 0.593937 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-O",
"density": 2.4119948822306236,
"density_atomic": 0.06450321172752875,
"volume": 341.0682880866662,
"volume_molar": 9.336187452864248,
"formula_full": "Fe4 C4 O14",
"formula_reduced": "Fe2C2O7",
"formula_anonymous": "A2B2C7",
"energy": -176.4337865,
"energy_per_atom": -8.019717568181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.7917865,
"band_gap": 1.627,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9998569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.630000Z",
"spacegroup": 15
},
{
"id": "mp-1224233",
"created_at": "2022-09-04T14:42:53.393182Z",
"structure_string": "Ho3 Mn3 Ga2 Ge1\n1.0\n3.546179 -6.142163 0.000000\n3.546179 6.142163 0.000000\n0.000000 0.000000 4.020429\nHo Mn Ga Ge\n3 3 2 1\ndirect\n0.411953 0.000000 0.500000 Ho\n0.000000 0.411953 0.500000 Ho\n0.588047 0.588047 0.500000 Ho\n0.769193 0.000000 0.000000 Mn\n0.000000 0.769193 0.000000 Mn\n0.230807 0.230807 0.000000 Mn\n0.333333 0.666667 0.000000 Ga\n0.666667 0.333333 0.000000 Ga\n0.000000 0.000000 0.500000 Ge\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ho",
"Mn",
"Ga",
"Ge"
],
"chemical_system": "Ga-Ge-Ho-Mn",
"density": 8.264704363179666,
"density_atomic": 0.05138757523827702,
"volume": 175.13961221692705,
"volume_molar": 11.719059971357227,
"formula_full": "Ho3 Mn3 Ga2 Ge1",
"formula_reduced": "Ho3Mn3Ga2Ge",
"formula_anonymous": "AB2C3D3",
"energy": -54.8614935,
"energy_per_atom": -6.0957215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.8614935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.574637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.687000Z",
"spacegroup": 189
},
{
"id": "mp-2074",
"created_at": "2022-09-04T14:42:53.407509Z",
"structure_string": "Li3 Sb1\n1.0\n0.000000 3.280877 3.280877\n3.280877 0.000000 3.280877\n3.280877 3.280877 0.000000\nLi Sb\n3 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Sb"
],
"chemical_system": "Li-Sb",
"density": 3.3521002851555632,
"density_atomic": 0.056631771714212985,
"volume": 70.63172983860775,
"volume_molar": 10.6338554802597,
"formula_full": "Li3 Sb1",
"formula_reduced": "Li3Sb",
"formula_anonymous": "AB3",
"energy": -12.59640292,
"energy_per_atom": -3.14910073,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.40440292,
"band_gap": 0.7073999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002925,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.612000Z",
"spacegroup": 225
},
{
"id": "mp-1203059",
"created_at": "2022-09-04T14:42:53.408437Z",
"structure_string": "Li4 As12 H8 O36\n1.0\n8.815432 0.000000 0.000000\n0.000000 9.839734 0.000000\n0.000000 4.978672 9.021709\nLi As H O\n4 12 8 36\ndirect\n0.894112 0.875184 0.508177 Li\n0.605888 0.875184 0.008177 Li\n0.105888 0.124816 0.491823 Li\n0.394112 0.124816 0.991823 Li\n0.817071 0.570020 0.255899 As\n0.682929 0.570020 0.755899 As\n0.182929 0.429980 0.744101 As\n0.317071 0.429980 0.244101 As\n0.237488 0.903653 0.358839 As\n0.262512 0.903653 0.858839 As\n0.762512 0.096347 0.641161 As\n0.737488 0.096347 0.141161 As\n0.119913 0.578569 0.406449 As\n0.380087 0.578569 0.906449 As\n0.880087 0.421431 0.593551 As\n0.619913 0.421431 0.093551 As\n0.417904 0.761710 0.531271 H\n0.082096 0.761710 0.031271 H\n0.582096 0.238290 0.468729 H\n0.917904 0.238290 0.968729 H\n0.264404 0.160007 0.213323 H\n0.235596 0.160007 0.713323 H\n0.735596 0.839993 0.786677 H\n0.764404 0.839993 0.286677 H\n0.723526 0.737765 0.194503 O\n0.776474 0.737765 0.694503 O\n0.276474 0.262235 0.805497 O\n0.223526 0.262235 0.305497 O\n0.797709 0.479649 0.146925 O\n0.702291 0.479649 0.646925 O\n0.202291 0.520351 0.853075 O\n0.297709 0.520351 0.353075 O\n0.770666 0.422686 0.435439 O\n0.729334 0.422686 0.935439 O\n0.229334 0.577314 0.564561 O\n0.270666 0.577314 0.064561 O\n0.017239 0.592030 0.238933 O\n0.482761 0.592030 0.738933 O\n0.982761 0.407970 0.761067 O\n0.517239 0.407970 0.261067 O\n0.114199 0.933312 0.465353 O\n0.385801 0.933312 0.965353 O\n0.885801 0.066688 0.534647 O\n0.614199 0.066688 0.034647 O\n0.421609 0.849925 0.429893 O\n0.078391 0.849925 0.929893 O\n0.578391 0.150075 0.570107 O\n0.921609 0.150075 0.070107 O\n0.278110 0.071188 0.190878 O\n0.221890 0.071188 0.690878 O\n0.721890 0.928812 0.809122 O\n0.778110 0.928812 0.309122 O\n0.168932 0.784628 0.288508 O\n0.331068 0.784628 0.788508 O\n0.831068 0.215372 0.711492 O\n0.668932 0.215372 0.211492 O\n0.940005 0.625269 0.472340 O\n0.559995 0.625269 0.972340 O\n0.059995 0.374731 0.527660 O\n0.440005 0.374731 0.027660 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Li",
"As",
"H",
"O"
],
"chemical_system": "As-H-Li-O",
"density": 3.20596679596152,
"density_atomic": 0.07667176798881353,
"volume": 782.556625129005,
"volume_molar": 7.854443581995702,
"formula_full": "Li4 As12 H8 O36",
"formula_reduced": "LiAs3H2O9",
"formula_anonymous": "AB2C3D9",
"energy": -368.59389596000005,
"energy_per_atom": -6.143231599333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.86189596,
"band_gap": 2.8119,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.83e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.733000Z",
"spacegroup": 14
}
]
}