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=band_gap&page=34",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=32",
"results": [
{
"id": "mp-22463",
"created_at": "2022-09-04T14:46:23.562970Z",
"structure_string": "Ti1 In1 Ni2\n1.0\n0.000000 3.063165 3.063165\n3.063165 0.000000 3.063165\n3.063165 3.063165 0.000000\nTi In Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"In",
"Ni"
],
"chemical_system": "In-Ni-Ti",
"density": 8.090536306612785,
"density_atomic": 0.0695855112569707,
"volume": 57.483230743660044,
"volume_molar": 8.654302671947008,
"formula_full": "Ti1 In1 Ni2",
"formula_reduced": "TiInNi2",
"formula_anonymous": "ABC2",
"energy": -23.55888795,
"energy_per_atom": -5.8897219875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.55888795,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007766,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.816000Z",
"spacegroup": 225
},
{
"id": "mp-1096641",
"created_at": "2022-09-04T14:46:23.573325Z",
"structure_string": "Be2 Tc1 Pt1\n1.0\n-4.340096 4.748506 6.729195\n4.340096 -4.748506 6.729195\n4.340096 4.748506 -6.729195\nBe Tc Pt\n2 1 1\ndirect\n0.000000 0.261323 0.261323 Be\n0.000000 0.738677 0.738677 Be\n0.000000 0.000000 0.000000 Tc\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Tc",
"Pt"
],
"chemical_system": "Be-Pt-Tc",
"density": 0.9312823081856054,
"density_atomic": 0.007210752005535318,
"volume": 554.7271625663188,
"volume_molar": 83.51612640924438,
"formula_full": "Be2 Tc1 Pt1",
"formula_reduced": "Be2TcPt",
"formula_anonymous": "ABC2",
"energy": -12.73026638,
"energy_per_atom": -3.182566595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.73026638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.834792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.684000Z",
"spacegroup": 71
},
{
"id": "mp-1220212",
"created_at": "2022-09-04T14:46:23.575829Z",
"structure_string": "Pr3 Ni36 Ge16\n1.0\n8.326933 0.000000 0.000000\n0.000000 8.326933 0.000000\n0.000000 0.000000 11.112224\nPr Ni Ge\n3 36 16\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Pr\n0.315428 0.819229 0.131328 Ni\n0.817344 0.317613 0.631044 Ni\n0.684572 0.180771 0.131328 Ni\n0.182656 0.682387 0.631044 Ni\n0.180771 0.315428 0.131328 Ni\n0.682387 0.817344 0.631044 Ni\n0.819229 0.684572 0.131328 Ni\n0.317613 0.182656 0.631044 Ni\n0.180771 0.684572 0.868672 Ni\n0.682387 0.182656 0.368956 Ni\n0.819229 0.315428 0.868672 Ni\n0.317613 0.817344 0.368956 Ni\n0.315428 0.180771 0.868672 Ni\n0.817344 0.682387 0.368956 Ni\n0.684572 0.819229 0.868672 Ni\n0.182656 0.317613 0.368956 Ni\n0.000000 0.500000 0.250170 Ni\n0.500000 0.000000 0.749830 Ni\n0.500000 0.000000 0.250170 Ni\n0.000000 0.500000 0.749830 Ni\n0.112037 0.614987 0.070310 Ni\n0.613061 0.115301 0.570973 Ni\n0.887963 0.385013 0.070310 Ni\n0.386939 0.884699 0.570973 Ni\n0.385013 0.112037 0.070310 Ni\n0.884699 0.613061 0.570973 Ni\n0.614987 0.887963 0.070310 Ni\n0.115301 0.386939 0.570973 Ni\n0.385013 0.887963 0.929690 Ni\n0.884699 0.386939 0.429027 Ni\n0.614987 0.112037 0.929690 Ni\n0.115301 0.613061 0.429027 Ni\n0.112037 0.385013 0.929690 Ni\n0.613061 0.884699 0.429027 Ni\n0.887963 0.614987 0.929690 Ni\n0.386939 0.115301 0.429027 Ni\n0.555047 0.715559 0.245145 Ge\n0.056011 0.217724 0.749170 Ge\n0.444953 0.284441 0.245145 Ge\n0.943989 0.782276 0.749170 Ge\n0.943989 0.217724 0.250830 Ge\n0.444953 0.715559 0.754855 Ge\n0.555047 0.284441 0.754855 Ge\n0.056011 0.782276 0.250830 Ge\n0.715559 0.444953 0.245145 Ge\n0.217724 0.943989 0.749170 Ge\n0.782276 0.056011 0.749170 Ge\n0.284441 0.555047 0.245145 Ge\n0.715559 0.555047 0.754855 Ge\n0.217724 0.056011 0.250830 Ge\n0.782276 0.943989 0.250830 Ge\n0.284441 0.444953 0.754855 Ge\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Pr",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Pr",
"density": 7.969592385355383,
"density_atomic": 0.07138246838476876,
"volume": 770.4973117984196,
"volume_molar": 8.436442303366713,
"formula_full": "Pr3 Ni36 Ge16",
"formula_reduced": "Pr3(Ni9Ge4)4",
"formula_anonymous": "A3B16C36",
"energy": -302.9006575,
"energy_per_atom": -5.507284681818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.9006575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0372011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.849000Z",
"spacegroup": 89
},
{
"id": "mp-1187434",
"created_at": "2022-09-04T14:46:23.605116Z",
"structure_string": "Ti2 Fe1 Tc1\n1.0\n0.000000 3.036516 3.036516\n3.036516 0.000000 3.036516\n3.036516 3.036516 0.000000\nTi Fe Tc\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"Tc"
],
"chemical_system": "Fe-Tc-Ti",
"density": 7.401170694449369,
"density_atomic": 0.07143372114827577,
"volume": 55.995962910810086,
"volume_molar": 8.430389266015942,
"formula_full": "Ti2 Fe1 Tc1",
"formula_reduced": "Ti2FeTc",
"formula_anonymous": "ABC2",
"energy": -36.42048166,
"energy_per_atom": -9.105120415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.42048166,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3094082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.795000Z",
"spacegroup": 225
},
{
"id": "mp-1218716",
"created_at": "2022-09-04T14:46:23.610605Z",
"structure_string": "Sr2 Pr2 Tl1 Ni2 O9\n1.0\n0.000000 2.718942 15.041442\n2.693121 0.000000 15.041442\n2.693121 2.718942 0.000000\nSr Pr Tl Ni O\n2 2 1 2 9\ndirect\n0.591407 0.576244 0.423756 Sr\n0.423756 0.408593 0.591407 Sr\n0.703124 0.701515 0.298485 Pr\n0.298485 0.296876 0.703124 Pr\n0.044234 0.955766 0.044234 Tl\n0.147090 0.144527 0.855473 Ni\n0.855473 0.852910 0.147090 Ni\n0.219225 0.218273 0.781727 O\n0.781727 0.780775 0.219225 O\n0.650539 0.646131 0.853139 O\n0.149808 0.146862 0.353869 O\n0.353869 0.349461 0.149808 O\n0.853138 0.850192 0.650539 O\n0.474670 0.525330 0.474670 O\n0.069753 0.070296 0.929704 O\n0.929704 0.930247 0.069753 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Sr",
"Pr",
"Tl",
"Ni",
"O"
],
"chemical_system": "Ni-O-Pr-Sr-Tl",
"density": 6.956500439523601,
"density_atomic": 0.0726347931051175,
"volume": 220.28010703967595,
"volume_molar": 8.29098632012997,
"formula_full": "Sr2 Pr2 Tl1 Ni2 O9",
"formula_reduced": "Sr2Pr2TlNi2O9",
"formula_anonymous": "AB2C2D2E9",
"energy": -110.63300592,
"energy_per_atom": -6.91456287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.36800592,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9996054,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.560000Z",
"spacegroup": 42
},
{
"id": "mp-1028105",
"created_at": "2022-09-04T14:46:22.621570Z",
"structure_string": "La1 Mg14 Mn1\n1.0\n6.542134 0.058091 0.000000\n-3.220759 5.578517 0.000000\n0.000000 0.000000 10.347077\nLa Mg Mn\n1 14 1\ndirect\n0.162267 0.831133 0.125000 La\n0.165531 0.332765 0.625000 Mg\n0.166967 0.833483 0.625000 Mg\n0.659249 0.338347 0.125000 Mg\n0.666105 0.331936 0.625000 Mg\n0.659249 0.820901 0.125000 Mg\n0.666105 0.834167 0.625000 Mg\n0.335380 0.175623 0.379712 Mg\n0.335380 0.175623 0.870288 Mg\n0.335380 0.659758 0.379712 Mg\n0.335380 0.659758 0.870288 Mg\n0.839708 0.169854 0.366141 Mg\n0.839708 0.169854 0.883859 Mg\n0.828057 0.664029 0.383987 Mg\n0.828057 0.664029 0.866013 Mg\n0.177480 0.338739 0.125000 Mn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Mg",
"Mn"
],
"chemical_system": "La-Mg-Mn",
"density": 2.3367164928896087,
"density_atomic": 0.042154441693939185,
"volume": 379.5566815038716,
"volume_molar": 14.28589851509252,
"formula_full": "La1 Mg14 Mn1",
"formula_reduced": "LaMg14Mn",
"formula_anonymous": "ABC14",
"energy": -35.40043864,
"energy_per_atom": -2.212527415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.40043864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7628881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.842000Z",
"spacegroup": 38
},
{
"id": "mp-631312",
"created_at": "2022-09-04T14:46:23.009089Z",
"structure_string": "In1 P2 Pb1\n1.0\n0.000000 3.550087 3.550087\n3.550087 0.000000 3.550087\n3.550087 3.550087 0.000000\nIn P Pb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 P\n0.750000 0.750000 0.750000 P\n0.250000 0.250000 0.250000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"In",
"P",
"Pb"
],
"chemical_system": "In-P-Pb",
"density": 7.125155458312336,
"density_atomic": 0.044700564440954896,
"volume": 89.48432866622102,
"volume_molar": 13.472180576052152,
"formula_full": "In1 P2 Pb1",
"formula_reduced": "InP2Pb",
"formula_anonymous": "ABC2",
"energy": -14.97054327,
"energy_per_atom": -3.7426358175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.97054327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.981000Z",
"spacegroup": 216
},
{
"id": "mp-1073693",
"created_at": "2022-09-04T14:46:23.579520Z",
"structure_string": "Mg6 Si6\n1.0\n1.874790 -14.743110 0.000000\n1.874790 14.743110 0.000000\n0.000000 0.000000 4.058036\nMg Si\n6 6\ndirect\n0.117387 0.882613 0.750000 Mg\n0.450951 0.549049 0.750000 Mg\n0.284455 0.715545 0.250000 Mg\n0.549049 0.450951 0.250000 Mg\n0.882613 0.117387 0.250000 Mg\n0.715545 0.284455 0.750000 Mg\n0.639769 0.360231 0.250000 Si\n0.975377 0.024623 0.250000 Si\n0.807072 0.192928 0.750000 Si\n0.024623 0.975377 0.750000 Si\n0.360231 0.639769 0.750000 Si\n0.192928 0.807072 0.250000 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3268332745829143,
"density_atomic": 0.053492589341321305,
"volume": 224.3301389549746,
"volume_molar": 11.257897279143469,
"formula_full": "Mg6 Si6",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
"energy": -41.34963882,
"energy_per_atom": -3.445803235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.77563882,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.339000Z",
"spacegroup": 63
},
{
"id": "mp-1184819",
"created_at": "2022-09-04T14:46:23.599858Z",
"structure_string": "In2 C2\n1.0\n1.817630 -3.148228 0.000000\n1.817630 3.148228 0.000000\n0.000000 0.000000 6.061418\nIn C\n2 2\ndirect\n0.666667 0.333333 0.871360 In\n0.333333 0.666667 0.371360 In\n0.666667 0.333333 0.503640 C\n0.333333 0.666667 0.003640 C\n",
"nsites": 4,
"nelements": 2,
"elements": [
"In",
"C"
],
"chemical_system": "C-In",
"density": 6.071845954656573,
"density_atomic": 0.05766125652098417,
"volume": 69.37067003637554,
"volume_molar": 10.443998489364198,
"formula_full": "In2 C2",
"formula_reduced": "InC",
"formula_anonymous": "AB",
"energy": -18.13756111,
"energy_per_atom": -4.5343902775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.13756111,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0074504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.650000Z",
"spacegroup": 186
},
{
"id": "mp-1200309",
"created_at": "2022-09-04T14:46:23.011976Z",
"structure_string": "Hf4 Cd4 C24 O68\n1.0\n17.026763 0.000000 0.000000\n0.000000 8.946507 0.000000\n0.000000 2.828389 9.540370\nHf Cd C O\n4 4 24 68\ndirect\n0.410184 0.811189 0.873421 Hf\n0.910184 0.188811 0.626579 Hf\n0.589816 0.188811 0.126579 Hf\n0.089816 0.811189 0.373421 Hf\n0.373708 0.453489 0.472488 Cd\n0.873708 0.546511 0.027512 Cd\n0.626292 0.546511 0.527512 Cd\n0.126292 0.453489 0.972488 Cd\n0.564116 0.375497 0.315372 C\n0.064116 0.624503 0.184628 C\n0.435884 0.624503 0.684628 C\n0.935884 0.375497 0.815372 C\n0.654347 0.344093 0.321247 C\n0.154347 0.655907 0.178753 C\n0.345653 0.655907 0.678753 C\n0.845653 0.344093 0.821247 C\n0.408524 0.704615 0.188394 C\n0.908524 0.295385 0.311606 C\n0.591476 0.295385 0.811606 C\n0.091476 0.704615 0.688394 C\n0.374001 0.563633 0.146874 C\n0.874001 0.436367 0.353126 C\n0.625999 0.436367 0.853126 C\n0.125999 0.563633 0.646874 C\n0.889830 0.841645 0.756645 C\n0.389830 0.158355 0.743355 C\n0.110170 0.158355 0.243355 C\n0.610170 0.841645 0.256645 C\n0.405523 0.095743 0.616033 C\n0.905523 0.904257 0.883967 C\n0.594477 0.904257 0.383967 C\n0.094477 0.095743 0.116033 C\n0.532146 0.434277 0.399767 O\n0.032146 0.565723 0.100233 O\n0.467854 0.565723 0.600233 O\n0.967854 0.434277 0.899767 O\n0.471732 0.664706 0.784199 O\n0.971732 0.335294 0.715801 O\n0.528268 0.335294 0.215801 O\n0.028268 0.664706 0.284199 O\n0.321711 0.732323 0.764798 O\n0.821711 0.267677 0.735202 O\n0.678289 0.267677 0.235202 O\n0.178289 0.732323 0.264798 O\n0.303728 0.610290 0.596621 O\n0.803728 0.389710 0.903379 O\n0.696272 0.389710 0.403379 O\n0.196272 0.610290 0.096621 O\n0.935659 0.187293 0.418068 O\n0.435659 0.812707 0.081932 O\n0.064341 0.812707 0.581932 O\n0.564341 0.187293 0.918068 O\n0.907914 0.291925 0.188176 O\n0.407914 0.708075 0.311824 O\n0.092086 0.708075 0.811824 O\n0.592086 0.291925 0.688176 O\n0.370915 0.587986 0.013126 O\n0.870915 0.412014 0.486874 O\n0.629085 0.412014 0.986874 O\n0.129085 0.587986 0.513126 O\n0.853210 0.555301 0.261376 O\n0.353210 0.444699 0.238624 O\n0.146790 0.444699 0.738624 O\n0.646790 0.555301 0.761376 O\n0.893141 0.950421 0.638396 O\n0.393141 0.049579 0.861604 O\n0.106859 0.049579 0.361604 O\n0.606859 0.950421 0.138396 O\n0.375363 0.297793 0.726919 O\n0.875363 0.702207 0.773081 O\n0.624637 0.702207 0.273081 O\n0.124637 0.297793 0.226919 O\n0.397274 0.183093 0.494872 O\n0.897274 0.816907 0.005128 O\n0.602726 0.816907 0.505128 O\n0.102726 0.183093 0.994872 O\n0.574573 0.048727 0.348203 O\n0.074573 0.951273 0.151797 O\n0.425427 0.951273 0.651797 O\n0.925427 0.048727 0.848203 O\n0.448326 0.117868 0.133480 O\n0.948326 0.882132 0.366520 O\n0.551674 0.882132 0.866520 O\n0.051674 0.117868 0.633480 O\n0.240018 0.348799 0.480230 O\n0.740018 0.651201 0.019770 O\n0.759982 0.651201 0.519770 O\n0.259982 0.348799 0.980230 O\n0.267121 0.905370 0.994175 O\n0.767121 0.094630 0.505825 O\n0.732879 0.094630 0.005825 O\n0.232879 0.905370 0.494175 O\n0.272519 0.992479 0.069663 O\n0.772519 0.007521 0.430337 O\n0.727481 0.007521 0.930337 O\n0.227481 0.992479 0.569663 O\n0.594378 0.920286 0.762530 O\n0.094378 0.079714 0.737470 O\n0.405622 0.079714 0.237470 O\n0.905622 0.920286 0.262530 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Hf",
"Cd",
"C",
"O"
],
"chemical_system": "C-Cd-Hf-O",
"density": 2.9020254786274093,
"density_atomic": 0.06880962401839542,
"volume": 1453.2850807797788,
"volume_molar": 8.7518873208638,
"formula_full": "Hf4 Cd4 C24 O68",
"formula_reduced": "HfCdC6O17",
"formula_anonymous": "ABC6D17",
"energy": -702.50883056,
"energy_per_atom": -7.0250883056,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -691.56083056,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0087876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.756000Z",
"spacegroup": 14
},
{
"id": "mp-21839",
"created_at": "2022-09-04T14:46:23.605376Z",
"structure_string": "Ba8 Ge40 Au6\n1.0\n11.003711 0.000000 0.000000\n0.000000 11.003711 0.000000\n0.000000 0.000000 11.003711\nBa Ge Au\n8 40 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.250000 0.500000 0.000000 Ba\n0.750000 0.500000 0.000000 Ba\n0.500000 0.000000 0.250000 Ba\n0.500000 0.000000 0.750000 Ba\n0.000000 0.750000 0.500000 Ba\n0.000000 0.250000 0.500000 Ba\n0.183050 0.183050 0.183050 Ge\n0.683050 0.316950 0.683050 Ge\n0.683050 0.683050 0.316950 Ge\n0.316950 0.683050 0.683050 Ge\n0.816950 0.816950 0.183050 Ge\n0.183050 0.816950 0.816950 Ge\n0.816950 0.183050 0.816950 Ge\n0.316950 0.316950 0.316950 Ge\n0.816950 0.816950 0.816950 Ge\n0.316950 0.683050 0.316950 Ge\n0.316950 0.316950 0.683050 Ge\n0.683050 0.316950 0.316950 Ge\n0.183050 0.183050 0.816950 Ge\n0.816950 0.183050 0.183050 Ge\n0.183050 0.816950 0.183050 Ge\n0.683050 0.683050 0.683050 Ge\n0.000000 0.308623 0.116704 Ge\n0.500000 0.383296 0.808623 Ge\n0.500000 0.616704 0.191377 Ge\n0.616704 0.808623 0.500000 Ge\n0.383296 0.808623 0.500000 Ge\n0.191377 0.500000 0.616704 Ge\n0.808623 0.500000 0.616704 Ge\n0.116704 0.000000 0.308623 Ge\n0.308623 0.116704 0.000000 Ge\n0.691377 0.883296 0.000000 Ge\n0.116704 0.000000 0.691377 Ge\n0.691377 0.116704 0.000000 Ge\n0.883296 0.000000 0.308623 Ge\n0.883296 0.000000 0.691377 Ge\n0.308623 0.883296 0.000000 Ge\n0.000000 0.691377 0.883296 Ge\n0.000000 0.308623 0.883296 Ge\n0.000000 0.691377 0.116704 Ge\n0.808623 0.500000 0.383296 Ge\n0.191377 0.500000 0.383296 Ge\n0.616704 0.191377 0.500000 Ge\n0.383296 0.191377 0.500000 Ge\n0.500000 0.616704 0.808623 Ge\n0.500000 0.383296 0.191377 Ge\n0.250000 0.000000 0.500000 Au\n0.750000 0.000000 0.500000 Au\n0.000000 0.500000 0.250000 Au\n0.000000 0.500000 0.750000 Au\n0.500000 0.750000 0.000000 Au\n0.500000 0.250000 0.000000 Au\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"Au"
],
"chemical_system": "Au-Ba-Ge",
"density": 6.463464590018124,
"density_atomic": 0.040529965398943366,
"volume": 1332.347547511299,
"volume_molar": 14.858489763618202,
"formula_full": "Ba8 Ge40 Au6",
"formula_reduced": "Ba4Ge20Au3",
"formula_anonymous": "A3B4C20",
"energy": -233.0239643,
"energy_per_atom": -4.315258598148148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.0239643,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.293251,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.433000Z",
"spacegroup": 223
},
{
"id": "mp-1093538",
"created_at": "2022-09-04T14:46:24.952364Z",
"structure_string": "Mn1 V2 Re1\n1.0\n-5.053553 5.065758 6.838023\n5.053553 -5.065758 6.838023\n5.053553 5.065758 -6.838023\nMn V Re\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.285067 0.000000 0.285067 V\n0.714933 0.000000 0.714933 V\n0.500000 0.000000 0.500000 Re\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"V",
"Re"
],
"chemical_system": "Mn-Re-V",
"density": 0.8134800625155783,
"density_atomic": 0.005712525859062473,
"volume": 700.2156486791766,
"volume_molar": 105.41992996751775,
"formula_full": "Mn1 V2 Re1",
"formula_reduced": "MnV2Re",
"formula_anonymous": "ABC2",
"energy": -24.5775128,
"energy_per_atom": -6.1443782,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.5775128,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.6330872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.574000Z",
"spacegroup": 71
}
]
}