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=-formula_anonymous&page=42",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=40",
"results": [
{
"id": "mp-1519497",
"created_at": "2022-09-04T14:39:16.435632Z",
"structure_string": "K4 Sr4 Nd4 Mn4 O24\n1.0\n8.426559 0.000000 0.000000\n0.000000 8.414896 0.000000\n0.000000 0.000000 8.433225\nK Sr Nd Mn O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.250000 Nd\n0.750000 0.250000 0.750000 Nd\n0.250000 0.750000 0.750000 Nd\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.750000 Mn\n0.250000 0.750000 0.250000 Mn\n0.750000 0.250000 0.250000 Mn\n0.975139 0.240389 0.259072 O\n0.024861 0.759611 0.259072 O\n0.024861 0.240389 0.740928 O\n0.975139 0.759611 0.740928 O\n0.260713 0.977113 0.224353 O\n0.260713 0.022887 0.775647 O\n0.739287 0.022887 0.224353 O\n0.739287 0.977113 0.775647 O\n0.238590 0.246910 0.976336 O\n0.761410 0.246910 0.023664 O\n0.238590 0.753090 0.023664 O\n0.761410 0.753090 0.976336 O\n0.524861 0.259611 0.240928 O\n0.475139 0.740389 0.240928 O\n0.475139 0.259611 0.759072 O\n0.524861 0.740389 0.759072 O\n0.239287 0.522887 0.275647 O\n0.239287 0.477113 0.724353 O\n0.760713 0.477113 0.275647 O\n0.760713 0.522887 0.724353 O\n0.261410 0.253090 0.523664 O\n0.738590 0.253090 0.476336 O\n0.261410 0.746910 0.476336 O\n0.738590 0.746910 0.523664 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Sr",
"Nd",
"Mn",
"O"
],
"chemical_system": "K-Mn-Nd-O-Sr",
"density": 4.686196533321011,
"density_atomic": 0.06689093783909471,
"volume": 597.9883268525773,
"volume_molar": 9.00292469285777,
"formula_full": "K4 Sr4 Nd4 Mn4 O24",
"formula_reduced": "KSrNdMnO6",
"formula_anonymous": "ABCDE6",
"energy": -278.90158808,
"energy_per_atom": -6.972539702000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.74158808,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.021000Z",
"spacegroup": 48
},
{
"id": "mp-1522289",
"created_at": "2022-09-04T14:39:40.871532Z",
"structure_string": "Sr2 Ce2 Eu2 Nb2 O12\n1.0\n5.857374 0.000000 0.000000\n0.000000 5.857374 0.000000\n0.000000 0.000000 8.563390\nSr Ce Eu Nb O\n2 2 2 2 12\ndirect\n0.500000 -0.000000 0.250000 Sr\n-0.000000 0.500000 0.750000 Sr\n-0.000000 -0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n-0.000000 0.500000 0.250000 Eu\n0.500000 0.000000 0.750000 Eu\n-0.000000 0.000000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n-0.000000 -0.000000 0.262167 O\n0.500000 0.500000 0.237833 O\n-0.000000 0.000000 0.737833 O\n0.500000 0.500000 0.762167 O\n0.340157 0.191898 0.997148 O\n0.659843 0.808102 0.997148 O\n0.808102 0.340157 0.002852 O\n0.191898 0.659843 0.002852 O\n0.840157 0.308102 0.497148 O\n0.159843 0.691898 0.497148 O\n0.308102 0.159843 0.502852 O\n0.691898 0.840157 0.502852 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ce",
"Eu",
"Nb",
"O"
],
"chemical_system": "Ce-Eu-Nb-O-Sr",
"density": 6.427416423849648,
"density_atomic": 0.06807354413732314,
"volume": 293.7998932397948,
"volume_molar": 8.846521561815084,
"formula_full": "Sr2 Ce2 Eu2 Nb2 O12",
"formula_reduced": "SrCeEuNbO6",
"formula_anonymous": "ABCDE6",
"energy": -182.07129039,
"energy_per_atom": -9.1035645195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.82729039,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.1209233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.449000Z",
"spacegroup": 118
},
{
"id": "mp-1518364",
"created_at": "2022-09-04T14:40:54.263468Z",
"structure_string": "Ba1 V1 In1 W1 O6\n1.0\n-0.000000 -4.071339 -4.071339\n4.071339 -0.000000 -4.071339\n4.071339 -4.071339 0.000000\nBa V In W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 In\n0.500000 0.500000 0.500000 W\n0.741947 0.258053 0.258053 O\n0.258053 0.741947 0.741947 O\n0.741947 0.258053 0.741947 O\n0.258053 0.741947 0.258053 O\n0.741947 0.741947 0.258053 O\n0.258053 0.258053 0.741947 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"V",
"In",
"W",
"O"
],
"chemical_system": "Ba-In-O-V-W",
"density": 7.1716390347212915,
"density_atomic": 0.07408976343514248,
"volume": 134.97141219453226,
"volume_molar": 8.128168428114538,
"formula_full": "Ba1 V1 In1 W1 O6",
"formula_reduced": "BaVInWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.25023646000001,
"energy_per_atom": -7.925023646000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.99023646,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0421198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.964000Z",
"spacegroup": 216
},
{
"id": "mp-1520271",
"created_at": "2022-09-04T14:41:26.501408Z",
"structure_string": "Ba1 Nd1 Eu1 Bi1 O6\n1.0\n0.000000 -4.411247 -4.411247\n4.411247 -0.000000 -4.411247\n4.411247 -4.411247 0.000000\nBa Nd Eu Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Nd\n0.750000 0.750000 0.750000 Eu\n-0.000000 0.000000 -0.000000 Bi\n0.759750 0.240250 0.240250 O\n0.240250 0.759750 0.759750 O\n0.759750 0.240250 0.759750 O\n0.240250 0.759750 0.240250 O\n0.759750 0.759750 0.240250 O\n0.240250 0.240250 0.759750 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Nd",
"Eu",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Eu-Nd-O",
"density": 7.143174120442505,
"density_atomic": 0.05824865159725679,
"volume": 171.67779383361636,
"volume_molar": 10.33867839832298,
"formula_full": "Ba1 Nd1 Eu1 Bi1 O6",
"formula_reduced": "BaNdEuBiO6",
"formula_anonymous": "ABCDE6",
"energy": -77.14439486,
"energy_per_atom": -7.714439486000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.02239486,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9987923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.794000Z",
"spacegroup": 216
},
{
"id": "mp-1517150",
"created_at": "2022-09-04T14:47:29.762687Z",
"structure_string": "Ba4 Ca4 Pr4 Sb4 O24\n1.0\n8.532515 0.000000 0.000000\n0.000000 8.522252 0.000000\n0.000000 0.000000 8.554035\nBa Ca Pr Sb 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 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ca\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.747778 0.744988 0.749180 Pr\n0.252222 0.255012 0.749180 Pr\n0.252222 0.744988 0.250820 Pr\n0.747778 0.255012 0.250820 Pr\n0.248633 0.256771 0.251519 Sb\n0.751367 0.743229 0.251519 Sb\n0.751367 0.256771 0.748481 Sb\n0.248633 0.743229 0.748481 Sb\n0.017278 0.223509 0.283201 O\n0.982722 0.776491 0.283201 O\n0.982722 0.223509 0.716799 O\n0.017278 0.776491 0.716799 O\n0.274196 0.022368 0.214517 O\n0.274196 0.977632 0.785482 O\n0.725804 0.977632 0.214517 O\n0.725804 0.022368 0.785482 O\n0.204909 0.300151 0.020582 O\n0.795091 0.300151 0.979418 O\n0.204909 0.699849 0.979418 O\n0.795091 0.699849 0.020582 O\n0.477176 0.302708 0.202305 O\n0.522824 0.697292 0.202305 O\n0.522824 0.302708 0.797695 O\n0.477176 0.697292 0.797695 O\n0.209374 0.481824 0.310443 O\n0.209374 0.518176 0.689557 O\n0.790626 0.518176 0.310443 O\n0.790626 0.481824 0.689557 O\n0.305458 0.209200 0.478803 O\n0.694542 0.209200 0.521197 O\n0.305458 0.790800 0.521197 O\n0.694542 0.790800 0.478803 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Pr",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-O-Pr-Sb",
"density": 5.7243656550713675,
"density_atomic": 0.0643068943235251,
"volume": 622.01728789392,
"volume_molar": 9.364689157126575,
"formula_full": "Ba4 Ca4 Pr4 Sb4 O24",
"formula_reduced": "BaCaPrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -288.7325086,
"energy_per_atom": -7.218312715000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.2445086,
"band_gap": 3.4194000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.744000Z",
"spacegroup": 16
},
{
"id": "mp-1520259",
"created_at": "2022-09-04T14:48:01.497345Z",
"structure_string": "K1 La1 Gd1 Sb1 O6\n1.0\n-0.000000 -4.215405 -4.215405\n4.215405 -0.000000 -4.215405\n4.215405 -4.215405 -0.000000\nK La Gd Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 La\n0.000000 -0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Sb\n0.735857 0.264143 0.264143 O\n0.264143 0.735857 0.735857 O\n0.735857 0.264143 0.735857 O\n0.264143 0.735857 0.264143 O\n0.735857 0.735857 0.264143 O\n0.264143 0.264143 0.735857 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Gd",
"Sb",
"O"
],
"chemical_system": "Gd-K-La-O-Sb",
"density": 6.129630576066546,
"density_atomic": 0.06675012531619291,
"volume": 149.81245282507507,
"volume_molar": 9.021916785134616,
"formula_full": "K1 La1 Gd1 Sb1 O6",
"formula_reduced": "KLaGdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -82.37865332,
"energy_per_atom": -8.237865332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.25665332,
"band_gap": 2.2343,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.438000Z",
"spacegroup": 216
},
{
"id": "mp-1522722",
"created_at": "2022-09-04T14:47:18.515350Z",
"structure_string": "Ca1 Hf1 Ti1 Sn1 O6\n1.0\n0.000000 -4.019681 -4.019681\n4.019681 0.000000 -4.019681\n4.019681 -4.019681 0.000000\nCa Hf Ti Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 Sn\n0.743675 0.256325 0.256325 O\n0.256325 0.743675 0.743675 O\n0.743675 0.256325 0.743675 O\n0.256325 0.743675 0.256325 O\n0.743675 0.743675 0.256325 O\n0.256325 0.256325 0.743675 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"Hf",
"Ti",
"Sn",
"O"
],
"chemical_system": "Ca-Hf-O-Sn-Ti",
"density": 6.150594027930138,
"density_atomic": 0.07698307193396953,
"volume": 129.89868744881045,
"volume_molar": 7.822681803559819,
"formula_full": "Ca1 Hf1 Ti1 Sn1 O6",
"formula_reduced": "CaHfTiSnO6",
"formula_anonymous": "ABCDE6",
"energy": -85.01507096,
"energy_per_atom": -8.501507096000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.89307096,
"band_gap": 2.3192000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.259000Z",
"spacegroup": 216
},
{
"id": "mp-1044024",
"created_at": "2022-09-04T14:46:04.226043Z",
"structure_string": "La2 Zn2 Fe2 Sn2 O12\n1.0\n5.653797 0.000000 0.000000\n0.000000 5.445022 0.000000\n0.000000 5.365362 7.948508\nLa Zn Fe Sn O\n2 2 2 2 12\ndirect\n0.290832 0.236412 0.750605 La\n0.709168 0.236412 0.250605 La\n0.781571 0.766513 0.755842 Zn\n0.218429 0.766513 0.255842 Zn\n0.755096 0.997584 0.002017 Fe\n0.244904 0.997584 0.502017 Fe\n0.757857 0.499334 0.502147 Sn\n0.242143 0.499334 0.002147 Sn\n0.278537 0.394079 0.250651 O\n0.442054 0.123381 0.063986 O\n0.447625 0.755039 0.438162 O\n0.552375 0.755039 0.938162 O\n0.557946 0.123381 0.563986 O\n0.721463 0.394079 0.750651 O\n0.796940 0.657122 0.246868 O\n0.983426 0.850219 0.430395 O\n0.961751 0.220318 0.059326 O\n0.038249 0.220318 0.559326 O\n0.016574 0.850219 0.930395 O\n0.203060 0.657122 0.746868 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Zn",
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-La-O-Sn-Zn",
"density": 6.445024672971948,
"density_atomic": 0.08173433436208613,
"volume": 244.69520864266488,
"volume_molar": 7.367944948718483,
"formula_full": "La2 Zn2 Fe2 Sn2 O12",
"formula_reduced": "LaZnFeSnO6",
"formula_anonymous": "ABCDE6",
"energy": -142.72426097,
"energy_per_atom": -7.136213048499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.96826097,
"band_gap": 2.2267,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0000159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.606000Z",
"spacegroup": 7
},
{
"id": "mp-1523102",
"created_at": "2022-09-04T14:48:02.766676Z",
"structure_string": "Ba2 Sr2 Nd2 W2 O12\n1.0\n6.068310 -0.003817 -0.041633\n-0.006678 6.077081 -0.005186\n-0.061938 -0.010731 8.539161\nBa Sr Nd W O\n2 2 2 2 12\ndirect\n0.507333 0.526865 0.248776 Ba\n0.492667 0.473135 0.751224 Ba\n0.992844 0.033679 0.253456 Sr\n0.007156 0.966321 0.746544 Sr\n-0.000000 0.500000 -0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 -0.000000 W\n-0.000000 0.500000 0.500000 W\n0.237156 0.196520 0.954455 O\n0.263672 0.696426 0.525757 O\n0.762844 0.803480 0.045545 O\n0.736328 0.303574 0.474243 O\n0.296396 0.739565 0.957107 O\n0.192085 0.225872 0.546017 O\n0.703604 0.260435 0.042893 O\n0.807915 0.774128 0.453983 O\n0.413193 0.001510 0.227270 O\n0.067857 0.468739 0.270838 O\n0.586807 0.998490 0.772730 O\n0.932143 0.531261 0.729162 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Nd",
"W",
"O"
],
"chemical_system": "Ba-Nd-O-Sr-W",
"density": 6.845184927768775,
"density_atomic": 0.06351472096084325,
"volume": 314.8876307325663,
"volume_molar": 9.48148817927208,
"formula_full": "Ba2 Sr2 Nd2 W2 O12",
"formula_reduced": "BaSrNdWO6",
"formula_anonymous": "ABCDE6",
"energy": -163.24217045,
"energy_per_atom": -8.1621085225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.12217045,
"band_gap": 2.0977,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.716000Z",
"spacegroup": 2
},
{
"id": "mp-1517745",
"created_at": "2022-09-04T14:40:18.165242Z",
"structure_string": "Ba1 Sr1 La1 W1 O6\n1.0\n-0.000000 -4.346186 -4.346186\n4.346186 0.000000 -4.346186\n4.346186 -4.346186 -0.000000\nBa Sr La W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n-0.000000 -0.000000 0.000000 La\n0.500000 0.500000 0.500000 W\n0.729576 0.270424 0.270424 O\n0.270424 0.729576 0.729576 O\n0.729576 0.270424 0.729576 O\n0.270424 0.729576 0.270424 O\n0.729576 0.729576 0.270424 O\n0.270424 0.270424 0.729576 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"La",
"W",
"O"
],
"chemical_system": "Ba-La-O-Sr-W",
"density": 6.509837924841784,
"density_atomic": 0.06090389650784438,
"volume": 164.19310706519423,
"volume_molar": 9.8879400256835,
"formula_full": "Ba1 Sr1 La1 W1 O6",
"formula_reduced": "BaSrLaWO6",
"formula_anonymous": "ABCDE6",
"energy": -80.7143429,
"energy_per_atom": -8.071434290000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.1543429,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.057000Z",
"spacegroup": 216
},
{
"id": "mp-1519524",
"created_at": "2022-09-04T14:40:09.640499Z",
"structure_string": "K1 Tb1 Eu1 W1 O6\n1.0\n0.000000 -4.205216 -4.205216\n4.205216 0.000000 -4.205216\n4.205216 -4.205216 -0.000000\nK Tb Eu W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n-0.000000 0.000000 -0.000000 Tb\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 W\n0.732475 0.267525 0.267525 O\n0.267525 0.732475 0.732475 O\n0.732475 0.267525 0.732475 O\n0.267525 0.732475 0.267525 O\n0.732475 0.732475 0.267525 O\n0.267525 0.267525 0.732475 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Tb",
"Eu",
"W",
"O"
],
"chemical_system": "Eu-K-O-Tb-W",
"density": 7.031911845379791,
"density_atomic": 0.06723649717635065,
"volume": 148.72874733155103,
"volume_molar": 8.956654514890747,
"formula_full": "K1 Tb1 Eu1 W1 O6",
"formula_reduced": "KTbEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -87.77695445999998,
"energy_per_atom": -8.777695446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.21695446,
"band_gap": 0.4137000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0105412,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.077000Z",
"spacegroup": 216
},
{
"id": "mp-1516505",
"created_at": "2022-09-04T14:45:31.092188Z",
"structure_string": "Ba4 Ca4 Eu4 Bi4 O24\n1.0\n8.594446 0.000000 0.000000\n0.000000 8.619562 0.000000\n0.000000 0.000000 8.599147\nBa Ca Eu Bi O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ca\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 -0.000000 0.000000 Ca\n0.255418 0.250792 0.251160 Eu\n0.744582 0.749208 0.251160 Eu\n0.744582 0.250792 0.748840 Eu\n0.255418 0.749208 0.748840 Eu\n0.743620 0.749071 0.750643 Bi\n0.256380 0.250929 0.750643 Bi\n0.256380 0.749071 0.249357 Bi\n0.743620 0.250929 0.249357 Bi\n0.989679 0.213816 0.275465 O\n0.010321 0.786184 0.275465 O\n0.010321 0.213816 0.724535 O\n0.989679 0.786184 0.724535 O\n0.301899 0.990409 0.200824 O\n0.301899 0.009591 0.799176 O\n0.698101 0.009591 0.200824 O\n0.698101 0.990409 0.799176 O\n0.219836 0.282413 0.992887 O\n0.780164 0.282413 0.007114 O\n0.219836 0.717587 0.007114 O\n0.780164 0.717587 0.992887 O\n0.508426 0.313173 0.204691 O\n0.491574 0.686827 0.204691 O\n0.491574 0.313173 0.795309 O\n0.508426 0.686827 0.795309 O\n0.205434 0.510741 0.308231 O\n0.205434 0.489259 0.691769 O\n0.794566 0.489259 0.308231 O\n0.794566 0.510741 0.691769 O\n0.306363 0.198954 0.511196 O\n0.693637 0.198954 0.488804 O\n0.306363 0.801046 0.488804 O\n0.693637 0.801046 0.511196 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Eu",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-Eu-O",
"density": 6.614190502151591,
"density_atomic": 0.06279159762889092,
"volume": 637.027906765597,
"volume_molar": 9.590679306476455,
"formula_full": "Ba4 Ca4 Eu4 Bi4 O24",
"formula_reduced": "BaCaEuBiO6",
"formula_anonymous": "ABCDE6",
"energy": -294.28842639,
"energy_per_atom": -7.35721065975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.80042639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.364000Z",
"spacegroup": 16
}
]
}