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_magnetic&page=33",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=31",
"results": [
{
"id": "mp-16331",
"created_at": "2022-09-04T14:47:27.513483Z",
"structure_string": "Er2 S4\n1.0\n0.000000 3.886585 3.886585\n3.886585 0.000000 3.886585\n3.886585 3.886585 0.000000\nEr S\n2 4\ndirect\n0.750000 0.750000 0.750000 Er\n0.500000 0.500000 0.500000 Er\n0.125000 0.125000 0.625000 S\n0.125000 0.625000 0.125000 S\n0.125000 0.125000 0.125000 S\n0.625000 0.125000 0.125000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Er",
"S"
],
"chemical_system": "Er-S",
"density": 6.544663111490194,
"density_atomic": 0.05109951099377296,
"volume": 117.41795338767852,
"volume_molar": 11.785124050861983,
"formula_full": "Er2 S4",
"formula_reduced": "ErS2",
"formula_anonymous": "AB2",
"energy": -27.67612787,
"energy_per_atom": -4.612687978333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.66412787,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3007466,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.140000Z",
"spacegroup": 227
},
{
"id": "mp-643271",
"created_at": "2022-09-04T14:47:29.080952Z",
"structure_string": "Gd2 Al40 Cr4\n1.0\n0.000000 7.223379 7.223379\n7.223379 0.000000 7.223379\n7.223379 7.223379 0.000000\nGd Al Cr\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Gd\n0.750000 0.750000 0.750000 Gd\n0.568153 0.298793 0.298793 Al\n0.298793 0.568153 0.834261 Al\n0.298793 0.834261 0.568153 Al\n0.834261 0.298793 0.298793 Al\n0.298793 0.298793 0.568153 Al\n0.568153 0.834261 0.298793 Al\n0.834261 0.568153 0.298793 Al\n0.298793 0.298793 0.834261 Al\n0.298793 0.568153 0.298793 Al\n0.834261 0.298793 0.568153 Al\n0.568153 0.298793 0.834261 Al\n0.298793 0.834261 0.298793 Al\n0.681847 0.951207 0.951207 Al\n0.951207 0.681847 0.415739 Al\n0.951207 0.415739 0.681847 Al\n0.415739 0.951207 0.951207 Al\n0.951207 0.951207 0.681847 Al\n0.681847 0.415739 0.951207 Al\n0.415739 0.681847 0.951207 Al\n0.951207 0.951207 0.415739 Al\n0.951207 0.681847 0.951207 Al\n0.415739 0.951207 0.681847 Al\n0.681847 0.951207 0.415739 Al\n0.951207 0.415739 0.951207 Al\n0.863282 0.863282 0.136718 Al\n0.136718 0.136718 0.863282 Al\n0.863282 0.136718 0.863282 Al\n0.136718 0.863282 0.136718 Al\n0.136718 0.863282 0.863282 Al\n0.863282 0.136718 0.136718 Al\n0.386718 0.386718 0.113282 Al\n0.113282 0.113282 0.386718 Al\n0.386718 0.113282 0.386718 Al\n0.113282 0.386718 0.113282 Al\n0.113282 0.386718 0.386718 Al\n0.386718 0.113282 0.113282 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Gd",
"Al",
"Cr"
],
"chemical_system": "Al-Cr-Gd",
"density": 3.528511425094402,
"density_atomic": 0.061024837169581604,
"volume": 753.7914418709687,
"volume_molar": 9.86834384050072,
"formula_full": "Gd2 Al40 Cr4",
"formula_reduced": "Gd(Al10Cr)2",
"formula_anonymous": "AB2C20",
"energy": -213.39163083,
"energy_per_atom": -4.638948496304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.39163083,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9604855,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.597000Z",
"spacegroup": 227
},
{
"id": "mp-1215831",
"created_at": "2022-09-04T14:47:28.306319Z",
"structure_string": "Yb4 Gd4 S12\n1.0\n4.102368 0.000000 0.000000\n0.000000 7.308395 0.000000\n0.000000 0.000000 15.075395\nYb Gd S\n4 4 12\ndirect\n0.250000 0.155233 0.781847 Yb\n0.250000 0.655233 0.718153 Yb\n0.750000 0.844767 0.218153 Yb\n0.750000 0.344767 0.281847 Yb\n0.250000 0.763603 0.463367 Gd\n0.250000 0.263603 0.036633 Gd\n0.750000 0.236397 0.536633 Gd\n0.750000 0.736397 0.963367 Gd\n0.250000 0.027020 0.600538 S\n0.250000 0.527020 0.899462 S\n0.750000 0.972980 0.399462 S\n0.750000 0.472980 0.100538 S\n0.250000 0.123558 0.211193 S\n0.250000 0.623558 0.288807 S\n0.750000 0.876442 0.788807 S\n0.750000 0.376442 0.711193 S\n0.250000 0.377691 0.421651 S\n0.250000 0.877691 0.078349 S\n0.750000 0.622309 0.578349 S\n0.750000 0.122309 0.921651 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Yb",
"Gd",
"S"
],
"chemical_system": "Gd-S-Yb",
"density": 6.267401569673598,
"density_atomic": 0.04424912302315743,
"volume": 451.98635890553487,
"volume_molar": 13.609627374645054,
"formula_full": "Yb4 Gd4 S12",
"formula_reduced": "YbGdS3",
"formula_anonymous": "ABC3",
"energy": -153.47462312,
"energy_per_atom": -7.673731156,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.43862312,
"band_gap": 0.1882999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9044112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.244000Z",
"spacegroup": 62
},
{
"id": "mp-1174316",
"created_at": "2022-09-04T14:47:28.313573Z",
"structure_string": "Li8 Mn6 O14\n1.0\n2.997864 0.000000 0.000000\n-1.039192 9.721411 0.000000\n-0.748761 -4.426552 8.881483\nLi Mn O\n8 6 14\ndirect\n0.854526 0.727744 0.940003 Li\n0.145474 0.272256 0.059997 Li\n0.442369 0.861155 0.205703 Li\n0.709366 0.426115 0.357430 Li\n0.000000 0.000000 0.500000 Li\n0.290634 0.573885 0.642570 Li\n0.557631 0.138845 0.794297 Li\n0.500000 0.000000 0.000000 Li\n0.925779 0.864141 0.725183 Mn\n0.074221 0.135859 0.274817 Mn\n0.215356 0.428147 0.855963 Mn\n0.784644 0.571853 0.144037 Mn\n0.348069 0.712017 0.431281 Mn\n0.651931 0.287983 0.568719 Mn\n0.421974 0.797088 0.807042 O\n0.648089 0.366935 0.969341 O\n0.963545 0.941703 0.121833 O\n0.217603 0.508894 0.253910 O\n0.572144 0.085951 0.385463 O\n0.791655 0.655917 0.542223 O\n0.082829 0.223557 0.677324 O\n0.351911 0.633065 0.030659 O\n0.578026 0.202912 0.192958 O\n0.917171 0.776443 0.322676 O\n0.208345 0.344083 0.457777 O\n0.427856 0.914049 0.614537 O\n0.782397 0.491106 0.746090 O\n0.036455 0.058297 0.878167 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.907914983632437,
"density_atomic": 0.10817609775029724,
"volume": 258.8372161901455,
"volume_molar": 5.566979106512882,
"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
"formula_anonymous": "A3B4C7",
"energy": -198.89485949,
"energy_per_atom": -7.103387838928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.26885949,
"band_gap": 0.4890000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0012958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.136000Z",
"spacegroup": 2
},
{
"id": "mp-1113705",
"created_at": "2022-09-04T14:47:28.250566Z",
"structure_string": "Rb2 Li1 Ru1 F6\n1.0\n0.000000 4.203766 4.203766\n4.203766 0.000000 4.203766\n4.203766 4.203766 0.000000\nRb Li Ru F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ru\n0.757208 0.242792 0.242792 F\n0.242792 0.242792 0.757208 F\n0.242792 0.757208 0.757208 F\n0.242792 0.757208 0.242792 F\n0.757208 0.242792 0.757208 F\n0.757208 0.757208 0.242792 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Ru",
"F"
],
"chemical_system": "F-Li-Rb-Ru",
"density": 4.391637129360668,
"density_atomic": 0.06730609659236661,
"volume": 148.5749509522757,
"volume_molar": 8.947392680447004,
"formula_full": "Rb2 Li1 Ru1 F6",
"formula_reduced": "Rb2LiRuF6",
"formula_anonymous": "ABC2D6",
"energy": -50.99160419,
"energy_per_atom": -5.0991604189999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.21960419,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9496115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.886000Z",
"spacegroup": 225
},
{
"id": "mp-1093822",
"created_at": "2022-09-04T14:47:27.372570Z",
"structure_string": "Sc1 Pd2 Pb1\n1.0\n-4.991846 5.986428 8.501576\n4.991846 -5.986428 8.501576\n4.991846 5.986428 -8.501576\nSc Pd Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.227953 0.227953 Pd\n0.000000 0.772047 0.772047 Pd\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Pd",
"Pb"
],
"chemical_system": "Pb-Pd-Sc",
"density": 0.7598184888024736,
"density_atomic": 0.003936149781205179,
"volume": 1016.221491138295,
"volume_molar": 152.99572157429765,
"formula_full": "Sc1 Pd2 Pb1",
"formula_reduced": "ScPd2Pb",
"formula_anonymous": "ABC2",
"energy": -14.69726211,
"energy_per_atom": -3.6743155275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.69726211,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3475541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.708000Z",
"spacegroup": 71
},
{
"id": "mp-1282896",
"created_at": "2022-09-04T14:47:27.730487Z",
"structure_string": "Sr4 La2 Mn4 O14\n1.0\n3.982660 -0.000015 -0.000211\n1.990809 -1.925236 10.132313\n0.000036 -7.701346 -0.000082\nSr La Mn O\n4 2 4 14\ndirect\n0.316388 0.367251 0.158183 Sr\n0.316386 0.367262 0.658181 Sr\n0.683617 0.632746 0.841812 Sr\n0.683622 0.632736 0.341826 Sr\n0.500006 0.999993 0.249997 La\n0.500006 0.999990 0.750009 La\n0.097963 0.804307 0.048921 Mn\n0.902033 0.195680 0.951075 Mn\n0.097953 0.804288 0.548937 Mn\n0.902026 0.195704 0.451068 Mn\n0.999996 0.000008 0.500000 O\n0.000001 0.999998 0.999999 O\n0.193653 0.612549 0.096825 O\n0.193650 0.612552 0.596831 O\n0.806346 0.387459 0.903172 O\n0.806344 0.387462 0.403168 O\n0.591265 0.817306 0.045640 O\n0.591277 0.817290 0.545649 O\n0.091217 0.817334 0.795595 O\n0.091213 0.817333 0.295719 O\n0.408734 0.182701 0.954356 O\n0.408723 0.182726 0.454351 O\n0.908788 0.182662 0.204414 O\n0.908793 0.182663 0.704272 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 5.7280141777665285,
"density_atomic": 0.07722490405692771,
"volume": 310.7805738717134,
"volume_molar": 7.798184838870983,
"formula_full": "Sr4 La2 Mn4 O14",
"formula_reduced": "Sr2LaMn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -190.71052827,
"energy_per_atom": -7.94627201125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.42052827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0001281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.502000Z",
"spacegroup": 71
},
{
"id": "mp-804062",
"created_at": "2022-09-04T14:47:28.361129Z",
"structure_string": "Li4 Mn3 V1 O8\n1.0\n5.936260 0.000000 0.000000\n-0.044064 5.955231 0.000000\n-2.859761 -2.980365 4.349812\nLi Mn V O\n4 3 1 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 V\n0.728022 0.744647 0.509210 O\n0.260284 0.745413 0.036701 O\n0.752978 0.213693 0.517910 O\n0.271978 0.255353 0.490790 O\n0.213178 0.272834 0.979876 O\n0.739716 0.254587 0.963299 O\n0.247022 0.786307 0.482090 O\n0.786822 0.727166 0.020124 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 4.011836676113292,
"density_atomic": 0.10404901404503604,
"volume": 153.77368201754072,
"volume_molar": 5.787792239331944,
"formula_full": "Li4 Mn3 V1 O8",
"formula_reduced": "Li4Mn3VO8",
"formula_anonymous": "AB3C4D8",
"energy": -117.54991816,
"energy_per_atom": -7.346869885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.34991816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.391000Z",
"spacegroup": 2
},
{
"id": "mp-753220",
"created_at": "2022-09-04T14:47:27.733410Z",
"structure_string": "Li8 Co4 Si8 O24\n1.0\n0.094111 0.000144 5.482217\n9.707375 0.000254 0.361568\n0.000243 9.539873 0.000260\nLi Co Si O\n8 4 8 24\ndirect\n0.353364 0.333844 0.398724 Li\n0.353360 0.333838 0.898705 Li\n0.646648 0.666161 0.148699 Li\n0.646636 0.666165 0.648717 Li\n0.162276 0.487199 0.149035 Li\n0.162287 0.487197 0.649034 Li\n0.837720 0.512799 0.399033 Li\n0.837710 0.512801 0.899032 Li\n0.232049 0.147568 0.651366 Co\n0.767978 0.852423 0.901349 Co\n0.232097 0.147581 0.151380 Co\n0.767931 0.852401 0.401340 Co\n0.875562 0.176156 0.395653 Si\n0.875589 0.176152 0.895670 Si\n0.124447 0.823853 0.145653 Si\n0.124409 0.823835 0.645638 Si\n0.692027 0.339656 0.147012 Si\n0.692065 0.339658 0.647024 Si\n0.307966 0.660346 0.397015 Si\n0.307927 0.660338 0.897021 Si\n0.736204 0.042284 0.358651 O\n0.736251 0.042279 0.858634 O\n0.263794 0.957725 0.108598 O\n0.263750 0.957718 0.608613 O\n0.157607 0.186698 0.349387 O\n0.157629 0.186689 0.849401 O\n0.842407 0.813325 0.099413 O\n0.842371 0.813318 0.599382 O\n0.870835 0.216092 0.068772 O\n0.870915 0.216136 0.568754 O\n0.129165 0.783905 0.318766 O\n0.129067 0.783856 0.818742 O\n0.716673 0.315062 0.321672 O\n0.716700 0.315059 0.821683 O\n0.283297 0.684930 0.071680 O\n0.283316 0.684936 0.571677 O\n0.407250 0.322270 0.104098 O\n0.407307 0.322241 0.604108 O\n0.592744 0.677726 0.354090 O\n0.592684 0.677769 0.854100 O\n0.800993 0.485706 0.107805 O\n0.800999 0.485720 0.607826 O\n0.199002 0.514296 0.357825 O\n0.198995 0.514280 0.857824 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 2.9453381689590157,
"density_atomic": 0.0867221091033358,
"volume": 507.36773419072114,
"volume_molar": 6.944181619042698,
"formula_full": "Li8 Co4 Si8 O24",
"formula_reduced": "Li2Co(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -322.35531624000004,
"energy_per_atom": -7.326257187272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.31531624,
"band_gap": 2.8871,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.113000Z",
"spacegroup": 4
},
{
"id": "mp-726725",
"created_at": "2022-09-04T14:47:29.109167Z",
"structure_string": "K4 Zn4 Cl12 O4\n1.0\n6.543698 0.000000 0.000000\n0.000000 8.102515 0.000000\n0.000000 0.000000 11.821786\nK Zn Cl O\n4 4 12 4\ndirect\n0.190195 0.978987 0.513613 K\n0.690195 0.521013 0.486387 K\n0.809805 0.478987 0.986387 K\n0.309805 0.021013 0.013613 K\n0.756197 0.927708 0.273107 Zn\n0.256197 0.572292 0.726893 Zn\n0.243803 0.427708 0.226893 Zn\n0.743803 0.072292 0.773107 Zn\n0.692681 0.904579 0.459491 Cl\n0.192681 0.595421 0.540509 Cl\n0.307319 0.404579 0.040509 Cl\n0.807319 0.095421 0.959491 Cl\n0.584024 0.743863 0.157258 Cl\n0.084024 0.756137 0.842742 Cl\n0.415976 0.243863 0.342742 Cl\n0.915976 0.256137 0.657258 Cl\n0.101329 0.873499 0.246367 Cl\n0.601329 0.626501 0.753633 Cl\n0.898671 0.373499 0.253633 Cl\n0.398671 0.126501 0.746367 Cl\n0.664834 0.139383 0.206597 O\n0.164834 0.360617 0.793403 O\n0.335166 0.639383 0.293403 O\n0.835166 0.860617 0.706597 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"Zn",
"Cl",
"O"
],
"chemical_system": "Cl-K-O-Zn",
"density": 2.4040956538421807,
"density_atomic": 0.03828997270088444,
"volume": 626.7959548439594,
"volume_molar": 15.727722782787199,
"formula_full": "K4 Zn4 Cl12 O4",
"formula_reduced": "KZnCl3O",
"formula_anonymous": "ABCD3",
"energy": -75.47288487,
"energy_per_atom": -3.14470353625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.72488487,
"band_gap": 0.9848,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9982915,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.476000Z",
"spacegroup": 19
},
{
"id": "mp-556069",
"created_at": "2022-09-04T14:47:28.306255Z",
"structure_string": "Tb11 O20\n1.0\n6.563035 0.000000 0.000000\n-1.037432 6.610256 0.000000\n-0.527488 -0.816572 10.250810\nTb O\n11 20\ndirect\n0.128219 0.548814 0.172897 Tb\n0.818478 0.888825 0.631333 Tb\n0.729005 0.363667 0.478738 Tb\n0.370081 0.145087 0.723688 Tb\n0.871781 0.451186 0.827103 Tb\n0.181522 0.111175 0.368667 Tb\n0.469259 0.732299 0.924225 Tb\n0.270995 0.636333 0.521262 Tb\n0.629919 0.854913 0.276312 Tb\n0.000000 0.000000 0.000000 Tb\n0.530741 0.267701 0.075775 Tb\n0.529470 0.409101 0.871581 O\n0.877850 0.335961 0.037963 O\n0.540080 0.183132 0.295797 O\n0.459920 0.816868 0.704203 O\n0.035101 0.427194 0.369906 O\n0.668812 0.965734 0.069725 O\n0.847648 0.057342 0.431587 O\n0.470530 0.590899 0.128419 O\n0.793597 0.780548 0.838811 O\n0.152352 0.942658 0.568413 O\n0.287289 0.799241 0.331104 O\n0.959075 0.833014 0.200593 O\n0.628538 0.676026 0.461924 O\n0.206403 0.219452 0.161189 O\n0.371462 0.323974 0.538076 O\n0.122150 0.664039 0.962037 O\n0.040925 0.166986 0.799407 O\n0.964899 0.572806 0.630094 O\n0.712711 0.200759 0.668896 O\n0.331188 0.034266 0.930275 O\n",
"nsites": 31,
"nelements": 2,
"elements": [
"Tb",
"O"
],
"chemical_system": "O-Tb",
"density": 7.722421226118004,
"density_atomic": 0.06970766101781088,
"volume": 444.71439074794444,
"volume_molar": 8.639137609941173,
"formula_full": "Tb11 O20",
"formula_reduced": "Tb11O20",
"formula_anonymous": "A11B20",
"energy": -257.08185745,
"energy_per_atom": -8.292963143548386,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.34185745,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9988364,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.108000Z",
"spacegroup": 2
},
{
"id": "mp-1233917",
"created_at": "2022-09-04T14:47:30.175815Z",
"structure_string": "Ba2 Ca1 Y2 Fe4 O10\n1.0\n3.844254 0.000000 0.000000\n0.000000 9.902905 0.000000\n0.000000 0.000000 8.149827\nBa Ca Y Fe O\n2 1 2 4 10\ndirect\n0.000000 0.113098 0.486430 Ba\n0.000000 0.113098 0.013570 Ba\n0.000000 0.831517 0.750000 Ca\n0.000000 0.506802 0.026322 Y\n0.000000 0.506802 0.473678 Y\n0.499999 0.693870 0.250000 Fe\n0.499999 0.315048 0.750000 Fe\n0.499999 0.312437 0.250000 Fe\n0.499999 0.609169 0.750000 Fe\n0.499999 0.657799 0.504611 O\n0.499999 0.366693 0.510471 O\n0.499999 0.657799 0.995388 O\n0.499999 0.366693 0.989529 O\n0.000000 0.581842 0.750000 O\n0.000000 0.361234 0.250000 O\n0.000000 0.646173 0.250000 O\n0.000000 0.255935 0.750000 O\n0.499999 0.102696 0.250000 O\n0.499999 0.951296 0.750000 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Y",
"Fe",
"O"
],
"chemical_system": "Ba-Ca-Fe-O-Y",
"density": 4.688018558150186,
"density_atomic": 0.06123934307939561,
"volume": 310.2580636008272,
"volume_molar": 9.83377753120639,
"formula_full": "Ba2 Ca1 Y2 Fe4 O10",
"formula_reduced": "Ba2CaY2(Fe2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -147.06013704,
"energy_per_atom": -7.740007212631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.16613704,
"band_gap": 0.0090000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0011326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.888000Z",
"spacegroup": 25
}
]
}