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=-is_stable&page=10123",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=10121",
"results": [
{
"id": "mp-1216483",
"created_at": "2022-09-04T14:40:52.592880Z",
"structure_string": "Zn1 Cu15 H24 Cl8 O24\n1.0\n18.588791 -3.482142 0.000000\n18.588791 3.482142 0.000000\n17.936500 0.000000 5.995870\nZn Cu H Cl O\n1 15 24 8 24\ndirect\n0.500000 0.500000 0.500000 Zn\n0.124678 0.625390 0.124678 Cu\n0.375328 0.874126 0.375328 Cu\n0.875322 0.374610 0.875322 Cu\n0.624672 0.125874 0.624672 Cu\n0.375328 0.375328 0.874126 Cu\n0.624672 0.624672 0.125874 Cu\n0.124678 0.124678 0.625390 Cu\n0.875322 0.875322 0.374610 Cu\n0.625390 0.124678 0.124678 Cu\n0.874126 0.375328 0.375328 Cu\n0.374610 0.875322 0.875322 Cu\n0.125874 0.624672 0.624672 Cu\n0.250081 0.250081 0.250081 Cu\n0.000000 0.000000 0.000000 Cu\n0.749919 0.749919 0.749919 Cu\n0.468340 0.870450 0.468340 H\n0.720289 0.117323 0.720289 H\n0.218512 0.620488 0.218512 H\n0.967865 0.371875 0.967865 H\n0.468340 0.468340 0.870450 H\n0.720289 0.720289 0.117323 H\n0.218512 0.218512 0.620488 H\n0.967865 0.967865 0.371875 H\n0.870450 0.468340 0.468340 H\n0.117323 0.720289 0.720289 H\n0.620488 0.218512 0.218512 H\n0.371875 0.967865 0.967865 H\n0.032135 0.628125 0.032135 H\n0.279711 0.882677 0.279711 H\n0.781488 0.379512 0.781488 H\n0.531660 0.129550 0.531660 H\n0.032135 0.032135 0.628125 H\n0.279711 0.279711 0.882677 H\n0.781488 0.781488 0.379512 H\n0.531660 0.531660 0.129550 H\n0.628125 0.032135 0.032135 H\n0.882677 0.279711 0.279711 H\n0.379512 0.781488 0.781488 H\n0.129550 0.531660 0.531660 H\n0.329965 0.329965 0.329965 Cl\n0.580053 0.580053 0.580053 Cl\n0.080009 0.080009 0.080009 Cl\n0.829861 0.829861 0.829861 Cl\n0.170139 0.170139 0.170139 Cl\n0.419947 0.419947 0.419947 Cl\n0.919991 0.919991 0.919991 Cl\n0.670035 0.670035 0.670035 Cl\n0.401013 0.028178 0.401013 O\n0.653514 0.274122 0.653514 O\n0.150960 0.778419 0.150960 O\n0.900163 0.529850 0.900163 O\n0.401013 0.401013 0.028178 O\n0.653514 0.653514 0.274122 O\n0.150960 0.150960 0.778419 O\n0.900163 0.900163 0.529850 O\n0.028178 0.401013 0.401013 O\n0.274122 0.653514 0.653514 O\n0.778419 0.150960 0.150960 O\n0.529850 0.900163 0.900163 O\n0.099837 0.470150 0.099837 O\n0.346486 0.725878 0.346486 O\n0.849040 0.221581 0.849040 O\n0.598987 0.971822 0.598987 O\n0.099837 0.099837 0.470150 O\n0.346486 0.346486 0.725878 O\n0.849040 0.849040 0.221581 O\n0.598987 0.598987 0.971822 O\n0.470150 0.099837 0.099837 O\n0.725878 0.346486 0.346486 O\n0.221581 0.849040 0.849040 O\n0.971822 0.598987 0.598987 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Zn",
"Cu",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-H-O-Zn",
"density": 3.659036538647474,
"density_atomic": 0.09275827652020062,
"volume": 776.2110584743352,
"volume_molar": 6.492294796668109,
"formula_full": "Zn1 Cu15 H24 Cl8 O24",
"formula_reduced": "ZnCu15H24(ClO3)8",
"formula_anonymous": "AB8C15D24E24",
"energy": -356.16677111,
"energy_per_atom": -4.9467607098611115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.76677111000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.1626742,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.702000Z",
"spacegroup": 166
},
{
"id": "mp-1217627",
"created_at": "2022-09-04T14:40:52.598465Z",
"structure_string": "Tb4 Cu1 Pt3\n1.0\n4.558579 0.000000 0.000000\n0.000000 5.579799 0.000000\n0.000000 0.050677 7.024415\nTb Cu Pt\n4 1 3\ndirect\n0.000000 0.640622 0.316620 Tb\n0.000000 0.857129 0.818968 Tb\n0.500000 0.364592 0.688138 Tb\n0.500000 0.138728 0.177185 Tb\n0.000000 0.136035 0.463249 Cu\n0.000000 0.340185 0.956156 Pt\n0.500000 0.867092 0.534719 Pt\n0.500000 0.655618 0.044965 Pt\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tb",
"Cu",
"Pt"
],
"chemical_system": "Cu-Pt-Tb",
"density": 11.937813818057903,
"density_atomic": 0.04477460726185581,
"volume": 178.67270064957836,
"volume_molar": 13.449901916013806,
"formula_full": "Tb4 Cu1 Pt3",
"formula_reduced": "Tb4CuPt3",
"formula_anonymous": "AB3C4",
"energy": -49.1089469,
"energy_per_atom": -6.1386183625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.1089469,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007296,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.799000Z",
"spacegroup": 6
},
{
"id": "mp-569153",
"created_at": "2022-09-04T14:40:52.614026Z",
"structure_string": "Pr8 Co8 Sb24\n1.0\n6.212405 0.000000 0.000000\n0.000000 12.170227 0.000000\n0.000000 0.000000 12.855429\nPr Co Sb\n8 8 24\ndirect\n0.224202 0.250000 0.302813 Pr\n0.250000 0.500000 0.700659 Pr\n0.750000 0.000000 0.299341 Pr\n0.775798 0.750000 0.697187 Pr\n0.724202 0.250000 0.697187 Pr\n0.250000 0.000000 0.700659 Pr\n0.275798 0.750000 0.302813 Pr\n0.750000 0.500000 0.299341 Pr\n0.037935 0.636032 0.097157 Co\n0.537935 0.636032 0.902843 Co\n0.537935 0.863968 0.902843 Co\n0.037935 0.863968 0.097157 Co\n0.462065 0.363968 0.097157 Co\n0.462065 0.136032 0.097157 Co\n0.962065 0.136032 0.902843 Co\n0.962065 0.363968 0.902843 Co\n0.884540 0.750000 0.945024 Sb\n0.750000 0.500000 0.782719 Sb\n0.615460 0.250000 0.945024 Sb\n0.250000 0.000000 0.972414 Sb\n0.250000 0.000000 0.217281 Sb\n0.486678 0.124230 0.497536 Sb\n0.513322 0.624230 0.502464 Sb\n0.231510 0.250000 0.788227 Sb\n0.750000 0.500000 0.027586 Sb\n0.013322 0.624230 0.497536 Sb\n0.013322 0.875770 0.497536 Sb\n0.115460 0.250000 0.054976 Sb\n0.768490 0.750000 0.211773 Sb\n0.513322 0.875770 0.502464 Sb\n0.750000 0.000000 0.782719 Sb\n0.250000 0.500000 0.972414 Sb\n0.486678 0.375770 0.497536 Sb\n0.986678 0.375770 0.502464 Sb\n0.268490 0.750000 0.788227 Sb\n0.731510 0.250000 0.211773 Sb\n0.250000 0.500000 0.217281 Sb\n0.750000 0.000000 0.027586 Sb\n0.986678 0.124230 0.502464 Sb\n0.384540 0.750000 0.054976 Sb\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Pr",
"Co",
"Sb"
],
"chemical_system": "Co-Pr-Sb",
"density": 7.72387786690688,
"density_atomic": 0.041154277138402244,
"volume": 971.9524380292138,
"volume_molar": 14.633085984592757,
"formula_full": "Pr8 Co8 Sb24",
"formula_reduced": "PrCoSb3",
"formula_anonymous": "ABC3",
"energy": -221.68080863,
"energy_per_atom": -5.54202021575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.07280863,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016713,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.618000Z",
"spacegroup": 57
},
{
"id": "mp-768821",
"created_at": "2022-09-04T14:40:52.643935Z",
"structure_string": "Li6 Bi6 B6 O21\n1.0\n4.407130 7.387637 0.000000\n-4.407130 7.387637 0.000000\n0.000000 0.081330 7.776037\nLi Bi B O\n6 6 6 21\ndirect\n0.334473 0.328968 0.274120 Li\n0.016027 0.989424 0.254297 Li\n0.010576 0.983973 0.745703 Li\n0.314859 0.344599 0.808279 Li\n0.671032 0.665527 0.725880 Li\n0.655401 0.685141 0.191721 Li\n0.620946 0.062256 0.994400 Bi\n0.740057 0.989611 0.496646 Bi\n0.937744 0.379054 0.005600 Bi\n0.010389 0.259943 0.503354 Bi\n0.308613 0.691387 0.500000 Bi\n0.404991 0.595009 0.000000 Bi\n0.338123 0.001996 0.741176 B\n0.646124 0.348076 0.698937 B\n0.006781 0.662482 0.761402 B\n0.998004 0.661877 0.258824 B\n0.651924 0.353876 0.301063 B\n0.337518 0.993219 0.238598 B\n0.731277 0.172200 0.758937 O\n0.431595 0.087239 0.800013 O\n0.577874 0.258064 0.373644 O\n0.154287 0.100932 0.745354 O\n0.236458 0.165411 0.292930 O\n0.463442 0.453614 0.717693 O\n0.425562 0.332397 0.041499 O\n0.984415 0.015585 0.500000 O\n0.064225 0.487781 0.813683 O\n0.166624 0.574342 0.322639 O\n0.827800 0.268723 0.241063 O\n0.912761 0.568405 0.199987 O\n0.741936 0.422126 0.626356 O\n0.124201 0.731465 0.763106 O\n0.899068 0.845713 0.254646 O\n0.834589 0.763542 0.707070 O\n0.546386 0.536558 0.282307 O\n0.667603 0.574438 0.958501 O\n0.512219 0.935775 0.186317 O\n0.425658 0.833376 0.677361 O\n0.268535 0.875799 0.236894 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Li",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-Li-O",
"density": 5.563178292163015,
"density_atomic": 0.07702201636674187,
"volume": 506.3487278014214,
"volume_molar": 7.818726442223294,
"formula_full": "Li6 Bi6 B6 O21",
"formula_reduced": "Li2Bi2B2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -267.45352304,
"energy_per_atom": -6.857782642051282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.02652304,
"band_gap": 2.696,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.244000Z",
"spacegroup": 5
},
{
"id": "mp-1096909",
"created_at": "2022-09-04T14:40:52.668726Z",
"structure_string": "Cr4 N8\n1.0\n4.477509 5.943905 0.000000\n-4.477509 5.943905 0.000000\n0.000000 2.177970 5.099198\nCr N\n4 8\ndirect\n0.045159 0.255954 0.645012 Cr\n0.744046 0.954841 0.854988 Cr\n0.954841 0.744046 0.354988 Cr\n0.255954 0.045159 0.145012 Cr\n0.162705 0.837295 0.250000 N\n0.837295 0.162705 0.750000 N\n0.860231 0.796403 0.086689 N\n0.203597 0.139769 0.413311 N\n0.139769 0.203597 0.913311 N\n0.796403 0.860231 0.586689 N\n0.500000 0.000000 0.000000 N\n0.000000 0.500000 0.500000 N\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 1.9579898975201122,
"density_atomic": 0.04421209021528284,
"volume": 271.41897027641426,
"volume_molar": 13.621027032823525,
"formula_full": "Cr4 N8",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -106.41556062,
"energy_per_atom": -8.867963385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.52756062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.01e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.975000Z",
"spacegroup": 15
},
{
"id": "mp-1186292",
"created_at": "2022-09-04T14:40:52.687250Z",
"structure_string": "Nd1 Al1 Ag2\n1.0\n0.000000 3.495531 3.495531\n3.495531 0.000000 3.495531\n3.495531 3.495531 0.000000\nNd Al Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nd",
"Al",
"Ag"
],
"chemical_system": "Ag-Al-Nd",
"density": 7.5222131116155095,
"density_atomic": 0.04682637315316221,
"volume": 85.42194773267163,
"volume_molar": 12.860574830987785,
"formula_full": "Nd1 Al1 Ag2",
"formula_reduced": "NdAlAg2",
"formula_anonymous": "ABC2",
"energy": -15.35553856,
"energy_per_atom": -3.83888464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.35553856,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.851000Z",
"spacegroup": 225
},
{
"id": "mp-1290956",
"created_at": "2022-09-04T14:40:52.698221Z",
"structure_string": "Li6 Ti4 Ni4 O16\n1.0\n-2.938254 -2.885916 4.152691\n6.051652 -6.120688 0.033066\n3.000101 2.899199 4.132155\nLi Ti Ni O\n6 4 4 16\ndirect\n0.749992 0.249996 0.249982 Li\n0.250011 0.749995 0.749993 Li\n0.500113 0.000607 0.500495 Li\n0.999883 0.499396 0.999507 Li\n0.750003 0.249993 0.750008 Li\n0.249984 0.750001 0.250006 Li\n0.000968 0.999966 0.999394 Ti\n0.499003 0.500036 0.500626 Ti\n0.998980 0.499785 0.499151 Ti\n0.501059 0.000190 0.000869 Ti\n0.749959 0.749898 0.749638 Ni\n0.750129 0.750016 0.250161 Ni\n0.250306 0.250028 0.750005 Ni\n0.249830 0.249915 0.249847 Ni\n0.515550 0.734205 0.486071 O\n0.015527 0.234801 0.986118 O\n0.984395 0.765931 0.013936 O\n0.484458 0.265235 0.513873 O\n0.019920 0.271200 0.516691 O\n0.519683 0.771317 0.017245 O\n0.480098 0.228831 0.983613 O\n0.980270 0.728679 0.482849 O\n0.747759 0.997901 0.774800 O\n0.247920 0.497815 0.274628 O\n0.752183 0.502096 0.725228 O\n0.252087 0.002156 0.225264 O\n0.248175 0.509009 0.724511 O\n0.748172 0.008964 0.225054 O\n0.251788 0.991014 0.775451 O\n0.751795 0.491026 0.274988 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Ti",
"density": 4.0665623195422445,
"density_atomic": 0.10149256106439973,
"volume": 295.58816612149735,
"volume_molar": 5.933578477913068,
"formula_full": "Li6 Ti4 Ni4 O16",
"formula_reduced": "Li3Ti2(NiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -217.25237981,
"energy_per_atom": -7.241745993666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.09637981,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0047387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.425000Z",
"spacegroup": 2
},
{
"id": "mp-19828",
"created_at": "2022-09-04T14:40:52.723991Z",
"structure_string": "Pu1 Ru3 C1\n1.0\n4.167104 0.000000 0.000000\n0.000000 4.167104 0.000000\n0.000000 0.000000 4.167104\nPu Ru C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pu",
"Ru",
"C"
],
"chemical_system": "C-Pu-Ru",
"density": 12.833033203001092,
"density_atomic": 0.06909824006240589,
"volume": 72.36074313157995,
"volume_molar": 8.715331612731553,
"formula_full": "Pu1 Ru3 C1",
"formula_reduced": "PuRu3C",
"formula_anonymous": "ABC3",
"energy": -50.09900496,
"energy_per_atom": -10.019800992,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.09900496,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1558299,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.321000Z",
"spacegroup": 221
},
{
"id": "mp-510619",
"created_at": "2022-09-04T14:40:52.605271Z",
"structure_string": "Fe12 Mo12 N4\n1.0\n0.000000 5.517761 5.517761\n5.517761 0.000000 5.517761\n5.517761 5.517761 0.000000\nFe Mo N\n12 12 4\ndirect\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.731144 0.422952 0.422952 Fe\n0.422952 0.731144 0.422952 Fe\n0.422952 0.422952 0.731144 Fe\n0.422952 0.422952 0.422952 Fe\n0.518856 0.827048 0.827048 Fe\n0.827048 0.518856 0.827048 Fe\n0.827048 0.827048 0.518856 Fe\n0.827048 0.827048 0.827048 Fe\n0.797779 0.797779 0.202221 Mo\n0.202221 0.202221 0.797779 Mo\n0.797779 0.202221 0.797779 Mo\n0.202221 0.797779 0.202221 Mo\n0.202221 0.797779 0.797779 Mo\n0.797779 0.202221 0.202221 Mo\n0.452221 0.452221 0.047779 Mo\n0.047779 0.047779 0.452221 Mo\n0.452221 0.047779 0.452221 Mo\n0.047779 0.452221 0.047779 Mo\n0.047779 0.452221 0.452221 Mo\n0.452221 0.047779 0.047779 Mo\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Fe",
"Mo",
"N"
],
"chemical_system": "Fe-Mo-N",
"density": 9.278933999945165,
"density_atomic": 0.08333729119527894,
"volume": 335.9840426585188,
"volume_molar": 7.2262257071551605,
"formula_full": "Fe12 Mo12 N4",
"formula_reduced": "Fe3Mo3N",
"formula_anonymous": "AB3C3",
"energy": -270.33614691,
"energy_per_atom": -9.654862389642858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.89214691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3841153,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.588000Z",
"spacegroup": 227
},
{
"id": "mp-1096700",
"created_at": "2022-09-04T14:40:52.606732Z",
"structure_string": "Ta1 Be1 Co2\n1.0\n-4.274732 4.947124 6.993934\n4.274732 -4.947124 6.993934\n4.274732 4.947124 -6.993934\nTa Be Co\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Be\n0.000000 0.261540 0.261540 Co\n0.000000 0.738460 0.738460 Co\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Be",
"Co"
],
"chemical_system": "Be-Co-Ta",
"density": 0.8639961848695746,
"density_atomic": 0.006761091010054773,
"volume": 591.6204935048781,
"volume_molar": 89.07054720967605,
"formula_full": "Ta1 Be1 Co2",
"formula_reduced": "TaBeCo2",
"formula_anonymous": "ABC2",
"energy": -17.08726973,
"energy_per_atom": -4.2718174325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.08726973,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0280315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.939000Z",
"spacegroup": 71
},
{
"id": "mp-769268",
"created_at": "2022-09-04T14:40:52.611471Z",
"structure_string": "Sr8 Ta4 O18\n1.0\n2.973072 -5.149512 0.000000\n2.973072 5.149512 0.000000\n0.000000 0.000000 15.386520\nSr Ta O\n8 4 18\ndirect\n0.333333 0.666667 0.527810 Sr\n0.333333 0.666667 0.801052 Sr\n0.333333 0.666667 0.301052 Sr\n0.333333 0.666667 0.027810 Sr\n0.666667 0.333333 0.698948 Sr\n0.666667 0.333333 0.198948 Sr\n0.666667 0.333333 0.972190 Sr\n0.666667 0.333333 0.472190 Sr\n0.000000 0.000000 0.649519 Ta\n0.000000 0.000000 0.850481 Ta\n0.000000 0.000000 0.149519 Ta\n0.000000 0.000000 0.350481 Ta\n0.000000 0.751597 0.250000 O\n0.039858 0.730553 0.907100 O\n0.269447 0.960142 0.407100 O\n0.039858 0.309305 0.407100 O\n0.000000 0.248403 0.750000 O\n0.248403 0.248403 0.250000 O\n0.269447 0.309305 0.907100 O\n0.690695 0.960142 0.907100 O\n0.309305 0.269447 0.592900 O\n0.248403 0.000000 0.750000 O\n0.690695 0.730553 0.407100 O\n0.309305 0.039858 0.092900 O\n0.730553 0.690695 0.092900 O\n0.751597 0.751597 0.750000 O\n0.960142 0.690695 0.592900 O\n0.730553 0.039858 0.592900 O\n0.751597 0.000000 0.250000 O\n0.960142 0.269447 0.092900 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Sr",
"Ta",
"O"
],
"chemical_system": "O-Sr-Ta",
"density": 6.036689216370919,
"density_atomic": 0.06367652460190741,
"volume": 471.1312400850055,
"volume_molar": 9.45739548075086,
"formula_full": "Sr8 Ta4 O18",
"formula_reduced": "Sr4Ta2O9",
"formula_anonymous": "A2B4C9",
"energy": -251.87335823,
"energy_per_atom": -8.395778607666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.50735823,
"band_gap": 4.1431,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006788,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.934000Z",
"spacegroup": 165
},
{
"id": "mp-756519",
"created_at": "2022-09-04T14:40:52.612681Z",
"structure_string": "Li1 Re4 O12\n1.0\n-3.734298 3.745986 3.772160\n3.734298 -3.745986 3.772160\n3.734298 3.745986 -3.772160\nLi Re O\n1 4 12\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Re\n0.500000 0.000000 0.000000 Re\n0.000000 0.000000 0.500000 Re\n0.500000 0.500000 0.500000 Re\n0.286890 0.791973 0.078863 O\n0.215949 0.933251 0.717302 O\n0.215949 0.498647 0.282698 O\n0.934529 0.718814 0.215714 O\n0.496900 0.281186 0.215714 O\n0.713110 0.791973 0.505084 O\n0.286890 0.208027 0.494916 O\n0.065471 0.281186 0.784286 O\n0.503100 0.718814 0.784286 O\n0.784051 0.501353 0.717302 O\n0.784051 0.066749 0.282698 O\n0.713110 0.208027 0.921137 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Li",
"Re",
"O"
],
"chemical_system": "Li-O-Re",
"density": 7.4248258788190835,
"density_atomic": 0.08054223976804852,
"volume": 211.06937240580663,
"volume_molar": 7.476996886780161,
"formula_full": "Li1 Re4 O12",
"formula_reduced": "Li(ReO3)4",
"formula_anonymous": "AB4C12",
"energy": -147.18078564,
"energy_per_atom": -8.657693272941177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.93678564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.594000Z",
"spacegroup": 71
}
]
}