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=12127",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12125",
"results": [
{
"id": "mp-1197552",
"created_at": "2022-09-04T14:44:52.781074Z",
"structure_string": "U8 Pb4 Se20\n1.0\n7.822693 0.000000 0.000000\n0.000000 8.108500 0.000000\n0.000000 0.000000 12.886077\nU Pb Se\n8 4 20\ndirect\n0.520021 0.501733 0.320832 U\n0.979979 0.998267 0.820832 U\n0.479979 0.001733 0.679168 U\n0.020021 0.498267 0.179168 U\n0.479979 0.498267 0.679168 U\n0.020021 0.001733 0.179168 U\n0.520021 0.998267 0.320832 U\n0.979979 0.501733 0.820832 U\n0.066601 0.750000 0.490889 Pb\n0.433399 0.750000 0.990889 Pb\n0.933399 0.250000 0.509111 Pb\n0.566601 0.250000 0.009111 Pb\n0.828166 0.960960 0.620061 Se\n0.671834 0.539040 0.120061 Se\n0.171834 0.460960 0.379939 Se\n0.328166 0.039040 0.879939 Se\n0.171834 0.039040 0.379939 Se\n0.328166 0.460960 0.879939 Se\n0.828166 0.539040 0.620061 Se\n0.671834 0.960960 0.120061 Se\n0.825590 0.750000 0.311482 Se\n0.674410 0.750000 0.811482 Se\n0.174410 0.250000 0.688518 Se\n0.325590 0.250000 0.188518 Se\n0.482086 0.750000 0.498733 Se\n0.017914 0.750000 0.998733 Se\n0.517914 0.250000 0.501267 Se\n0.982086 0.250000 0.001267 Se\n0.197080 0.750000 0.713309 Se\n0.302920 0.750000 0.213309 Se\n0.802920 0.250000 0.286691 Se\n0.697080 0.250000 0.786691 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"U",
"Pb",
"Se"
],
"chemical_system": "Pb-Se-U",
"density": 8.760595193055755,
"density_atomic": 0.03915006147792184,
"volume": 817.3678097043596,
"volume_molar": 15.382200008539211,
"formula_full": "U8 Pb4 Se20",
"formula_reduced": "U2PbSe5",
"formula_anonymous": "AB2C5",
"energy": -212.32877861,
"energy_per_atom": -6.6352743315625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.88877861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9991775,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.913000Z",
"spacegroup": 62
},
{
"id": "mp-1208400",
"created_at": "2022-09-04T14:44:52.497440Z",
"structure_string": "Ti10 Mn2 Sn6\n1.0\n4.126196 -7.146781 0.000000\n4.126196 7.146781 0.000000\n0.000000 0.000000 5.486391\nTi Mn Sn\n10 2 6\ndirect\n0.245586 0.000000 0.750000 Ti\n0.754414 0.000000 0.250000 Ti\n0.000000 0.245586 0.750000 Ti\n0.000000 0.754414 0.250000 Ti\n0.754414 0.754414 0.750000 Ti\n0.245586 0.245586 0.250000 Ti\n0.333333 0.666667 0.500000 Ti\n0.666667 0.333333 0.500000 Ti\n0.666667 0.333333 0.000000 Ti\n0.333333 0.666667 0.000000 Ti\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.605194 0.000000 0.750000 Sn\n0.394806 0.000000 0.250000 Sn\n0.000000 0.605194 0.750000 Sn\n0.000000 0.394806 0.250000 Sn\n0.394806 0.394806 0.750000 Sn\n0.605194 0.605194 0.250000 Sn\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"Sn"
],
"chemical_system": "Mn-Sn-Ti",
"density": 6.6755119870354465,
"density_atomic": 0.05562825364754955,
"volume": 323.5765788019288,
"volume_molar": 10.825687245469153,
"formula_full": "Ti10 Mn2 Sn6",
"formula_reduced": "Ti5MnSn3",
"formula_anonymous": "AB3C5",
"energy": -127.34022967,
"energy_per_atom": -7.074457203888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.34022967,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3726549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.170000Z",
"spacegroup": 193
},
{
"id": "mp-22542",
"created_at": "2022-09-04T14:44:52.500684Z",
"structure_string": "Tm3 Pb1 C1\n1.0\n4.836661 0.000000 0.000000\n0.000000 4.836661 0.000000\n0.000000 0.000000 4.836661\nTm Pb C\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.500000 0.000000 Tm\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tm",
"Pb",
"C"
],
"chemical_system": "C-Pb-Tm",
"density": 10.655080751253381,
"density_atomic": 0.0441909214775636,
"volume": 113.1454116099067,
"volume_molar": 13.627551901259928,
"formula_full": "Tm3 Pb1 C1",
"formula_reduced": "Tm3PbC",
"formula_anonymous": "ABC3",
"energy": -29.18128003,
"energy_per_atom": -5.836256006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.18128003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018088,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.312000Z",
"spacegroup": 221
},
{
"id": "mp-1207439",
"created_at": "2022-09-04T14:44:52.504430Z",
"structure_string": "Zr5 Zn39\n1.0\n0.000000 -8.602635 0.000000\n6.401781 -4.301317 -6.236184\n6.383589 -4.301317 6.271772\nZr Zn\n5 39\ndirect\n0.571838 0.647844 0.208480 Zr\n0.428162 0.352156 0.791520 Zr\n0.000000 0.000000 0.000000 Zr\n0.770919 0.803780 0.654382 Zr\n0.229081 0.196220 0.345618 Zr\n0.784181 0.339885 0.091752 Zn\n0.215819 0.660115 0.908248 Zn\n0.687158 0.707359 0.442615 Zn\n0.312842 0.292641 0.557385 Zn\n0.837132 0.292641 0.557385 Zn\n0.162868 0.707359 0.442615 Zn\n0.629107 0.160520 0.271569 Zn\n0.370893 0.839480 0.728431 Zn\n0.061196 0.839480 0.728431 Zn\n0.938804 0.160520 0.271569 Zn\n0.219170 0.437848 0.123813 Zn\n0.780830 0.562152 0.876187 Zn\n0.533866 0.196014 0.048591 Zn\n0.466134 0.803986 0.951409 Zn\n0.778471 0.803986 0.951409 Zn\n0.221529 0.196014 0.048591 Zn\n0.000000 0.500000 0.500000 Zn\n0.587336 0.945254 0.199044 Zn\n0.412664 0.054746 0.800956 Zn\n0.731635 0.054746 0.800956 Zn\n0.268365 0.945254 0.199044 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.361214 0.447750 0.296784 Zn\n0.638786 0.552250 0.703216 Zn\n0.105747 0.552250 0.703216 Zn\n0.894253 0.447750 0.296784 Zn\n0.596651 0.387288 0.419411 Zn\n0.403349 0.612712 0.580589 Zn\n0.654440 0.131265 0.559855 Zn\n0.345560 0.868735 0.440145 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.210601 0.722220 0.162529 Zn\n0.789399 0.277780 0.837471 Zn\n0.095349 0.277780 0.837471 Zn\n0.904651 0.722220 0.162529 Zn\n0.878483 0.901860 0.341175 Zn\n0.121517 0.098140 0.658825 Zn\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Zr",
"Zn"
],
"chemical_system": "Zn-Zr",
"density": 7.259218605890171,
"density_atomic": 0.06396608512952012,
"volume": 687.8645130604399,
"volume_molar": 9.414583912406425,
"formula_full": "Zr5 Zn39",
"formula_reduced": "Zr5Zn39",
"formula_anonymous": "A5B39",
"energy": -99.62058885,
"energy_per_atom": -2.2641042920454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.62058885,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0224146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.924000Z",
"spacegroup": 12
},
{
"id": "mp-1043751",
"created_at": "2022-09-04T14:44:52.505247Z",
"structure_string": "Ca2 Ta2 Ti2 P6 O24\n1.0\n8.901957 -0.122449 -0.078831\n4.596808 7.610615 -0.081642\n4.602173 2.550323 7.186137\nCa Ta Ti P O\n2 2 2 6 24\ndirect\n0.001881 0.002217 0.002058 Ca\n0.502642 0.502365 0.502666 Ca\n0.354901 0.354998 0.355265 Ta\n0.855149 0.854724 0.855038 Ta\n0.145702 0.146019 0.145241 Ti\n0.646225 0.646008 0.646342 Ti\n0.038619 0.456815 0.751044 P\n0.456781 0.751694 0.038682 P\n0.751467 0.038480 0.457077 P\n0.251763 0.956631 0.538747 P\n0.538605 0.251748 0.957024 P\n0.956844 0.538609 0.251563 P\n0.118795 0.509017 0.297680 O\n0.297702 0.119330 0.509078 O\n0.060641 0.273597 0.914242 O\n0.509172 0.298299 0.118267 O\n0.008954 0.619014 0.797504 O\n0.225917 0.439213 0.585177 O\n0.273736 0.914754 0.060891 O\n0.439268 0.584994 0.226096 O\n0.200984 0.992376 0.381350 O\n0.585320 0.226044 0.439552 O\n0.085326 0.939228 0.725860 O\n0.381300 0.199941 0.993246 O\n0.618658 0.798025 0.008736 O\n0.914685 0.060450 0.273766 O\n0.414918 0.773533 0.561810 O\n0.797732 0.008716 0.618782 O\n0.561533 0.414806 0.773707 O\n0.726164 0.085323 0.939151 O\n0.773610 0.561293 0.414745 O\n0.992636 0.381431 0.200255 O\n0.492760 0.699658 0.881589 O\n0.938962 0.726048 0.085244 O\n0.699176 0.881415 0.493285 O\n0.881466 0.493181 0.699233 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ca",
"Ta",
"Ti",
"P",
"O"
],
"chemical_system": "Ca-O-P-Ta-Ti",
"density": 3.718351229938484,
"density_atomic": 0.07278056180532884,
"volume": 494.6375667763004,
"volume_molar": 8.27438070086328,
"formula_full": "Ca2 Ta2 Ti2 P6 O24",
"formula_reduced": "CaTaTi(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -303.01018586,
"energy_per_atom": -8.416949607222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.52218586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.302000Z",
"spacegroup": 161
},
{
"id": "mp-1018104",
"created_at": "2022-09-04T14:44:52.576427Z",
"structure_string": "Zr2 Cd1\n1.0\n-1.563542 1.563542 6.919980\n1.563542 -1.563542 6.919980\n1.563542 1.563542 -6.919980\nZr Cd\n2 1\ndirect\n0.668190 0.668190 0.000000 Zr\n0.331810 0.331810 0.000000 Zr\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Zr",
"Cd"
],
"chemical_system": "Cd-Zr",
"density": 7.235683328550981,
"density_atomic": 0.04433404120041547,
"volume": 67.66809248086065,
"volume_molar": 13.58355926268135,
"formula_full": "Zr2 Cd1",
"formula_reduced": "Zr2Cd",
"formula_anonymous": "AB2",
"energy": -18.37125911,
"energy_per_atom": -6.123753036666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.37125911,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010781,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.990000Z",
"spacegroup": 139
},
{
"id": "mp-9776",
"created_at": "2022-09-04T14:44:52.604208Z",
"structure_string": "Yb3 Ag3 Ge3\n1.0\n3.543311 -6.137195 0.000000\n3.543311 6.137195 0.000000\n0.000000 0.000000 4.412909\nYb Ag Ge\n3 3 3\ndirect\n0.000000 0.573797 0.000000 Yb\n0.426203 0.426203 0.000000 Yb\n0.573797 0.000000 0.000000 Yb\n0.243458 0.000000 0.500000 Ag\n0.756542 0.756542 0.500000 Ag\n0.000000 0.243458 0.500000 Ag\n0.000000 0.000000 0.000000 Ge\n0.666667 0.333333 0.500000 Ge\n0.333333 0.666667 0.500000 Ge\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Yb",
"Ag",
"Ge"
],
"chemical_system": "Ag-Ge-Yb",
"density": 9.176663782375144,
"density_atomic": 0.0468930355383692,
"volume": 191.9261548473642,
"volume_molar": 12.842292444626484,
"formula_full": "Yb3 Ag3 Ge3",
"formula_reduced": "YbAgGe",
"formula_anonymous": "ABC",
"energy": -31.43790313,
"energy_per_atom": -3.493100347777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.43790313,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0234384,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.320000Z",
"spacegroup": 189
},
{
"id": "mp-864931",
"created_at": "2022-09-04T14:44:52.711084Z",
"structure_string": "Mg4 Co8\n1.0\n2.417133 -4.186598 0.000000\n2.417133 4.186598 0.000000\n0.000000 0.000000 7.855429\nMg Co\n4 8\ndirect\n0.333333 0.666667 0.063343 Mg\n0.333333 0.666667 0.436657 Mg\n0.666667 0.333333 0.563343 Mg\n0.666667 0.333333 0.936657 Mg\n0.000000 0.000000 0.000000 Co\n0.342041 0.171020 0.250000 Co\n0.828980 0.171020 0.250000 Co\n0.828980 0.657959 0.250000 Co\n0.000000 0.000000 0.500000 Co\n0.171020 0.342041 0.750000 Co\n0.171020 0.828980 0.750000 Co\n0.657959 0.828980 0.750000 Co\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Co"
],
"chemical_system": "Co-Mg",
"density": 5.939632647340482,
"density_atomic": 0.07547785221204546,
"volume": 158.98703590938862,
"volume_molar": 7.978685910512607,
"formula_full": "Mg4 Co8",
"formula_reduced": "MgCo2",
"formula_anonymous": "AB2",
"energy": -63.6654245,
"energy_per_atom": -5.305452041666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.6654245,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.5654673,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.169000Z",
"spacegroup": 194
},
{
"id": "mp-1187170",
"created_at": "2022-09-04T14:44:53.250333Z",
"structure_string": "Sr1 Ac1 Ga2\n1.0\n0.000000 3.931399 3.931399\n3.931399 0.000000 3.931399\n3.931399 3.931399 0.000000\nSr Ac Ga\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ac\n0.750000 0.750000 0.750000 Ga\n0.250000 0.250000 0.250000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Ac",
"Ga"
],
"chemical_system": "Ac-Ga-Sr",
"density": 6.204356107913191,
"density_atomic": 0.03291460344525335,
"volume": 121.52660464687581,
"volume_molar": 18.296257981708905,
"formula_full": "Sr1 Ac1 Ga2",
"formula_reduced": "SrAcGa2",
"formula_anonymous": "ABC2",
"energy": -13.4525122,
"energy_per_atom": -3.36312805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.4525122,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.068000Z",
"spacegroup": 225
},
{
"id": "mp-1176318",
"created_at": "2022-09-04T14:44:52.638149Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.037095 0.078170 -0.626876\n0.114387 5.584559 1.615507\n-0.445469 0.097836 10.157621\nLi Mn Co O\n9 2 5 16\ndirect\n0.258294 0.625986 0.259310 Li\n0.741706 0.385296 0.740690 Li\n0.258294 0.114704 0.259310 Li\n0.752221 0.370492 0.259017 Li\n0.247779 0.129508 0.740983 Li\n0.743312 0.868234 0.263533 Li\n0.741706 0.874014 0.740690 Li\n0.256688 0.631766 0.736467 Li\n0.500000 0.750000 0.500000 Li\n0.000652 0.999461 0.001079 Mn\n0.999348 0.500539 0.998921 Mn\n0.500000 0.250000 0.500000 Co\n0.000000 0.506738 0.500000 Co\n0.500000 0.250000 0.000000 Co\n0.000000 0.993262 0.500000 Co\n0.500000 0.750000 0.000000 Co\n0.896851 0.690889 0.113703 O\n0.366166 0.424753 0.609233 O\n0.896851 0.195409 0.113703 O\n0.355491 0.444408 0.111183 O\n0.855674 0.194146 0.611708 O\n0.357543 0.942328 0.115343 O\n0.366166 0.966014 0.609233 O\n0.895748 0.690787 0.618426 O\n0.633834 0.533986 0.390767 O\n0.103149 0.304591 0.886297 O\n0.633834 0.075247 0.390767 O\n0.144326 0.305854 0.388292 O\n0.644509 0.055592 0.888817 O\n0.104252 0.809213 0.381574 O\n0.103149 0.809111 0.886297 O\n0.642457 0.557672 0.884657 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.238954234796444,
"density_atomic": 0.11298490671119872,
"volume": 283.2236705898723,
"volume_molar": 5.33004003392526,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.46118203,
"energy_per_atom": -6.4831619384375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.94318203,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.882000Z",
"spacegroup": 12
},
{
"id": "mp-1106180",
"created_at": "2022-09-04T14:44:52.865720Z",
"structure_string": "Re14 B6\n1.0\n3.777494 -6.542811 0.000000\n3.777494 6.542811 0.000000\n0.000000 0.000000 4.931986\nRe B\n14 6\ndirect\n0.666667 0.333333 0.586971 Re\n0.333333 0.666667 0.086971 Re\n0.877422 0.754843 0.750515 Re\n0.245157 0.122578 0.750515 Re\n0.877422 0.122578 0.750515 Re\n0.122578 0.245157 0.250515 Re\n0.754843 0.877422 0.250515 Re\n0.122578 0.877422 0.250515 Re\n0.453919 0.907839 0.549815 Re\n0.092161 0.546081 0.549815 Re\n0.453919 0.546081 0.549815 Re\n0.546081 0.092161 0.049815 Re\n0.907839 0.453919 0.049815 Re\n0.546081 0.453919 0.049815 Re\n0.189741 0.379481 0.841341 B\n0.620519 0.810259 0.841341 B\n0.189741 0.810259 0.841341 B\n0.810259 0.620519 0.341341 B\n0.379481 0.189741 0.341341 B\n0.810259 0.189741 0.341341 B\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Re",
"B"
],
"chemical_system": "B-Re",
"density": 18.198148393161393,
"density_atomic": 0.08203704461386432,
"volume": 243.7923025401135,
"volume_molar": 7.3407578105053455,
"formula_full": "Re14 B6",
"formula_reduced": "Re7B3",
"formula_anonymous": "A3B7",
"energy": -218.74034563000004,
"energy_per_atom": -10.937017281500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.74034563000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001968,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.688000Z",
"spacegroup": 186
},
{
"id": "mp-1228494",
"created_at": "2022-09-04T14:44:52.888688Z",
"structure_string": "Ba2 Pr1 Pb1 O6\n1.0\n3.139971 5.459551 0.000000\n-3.139971 5.459551 0.000000\n0.000000 3.654977 5.199382\nBa Pr Pb O\n2 1 1 6\ndirect\n0.751503 0.751503 0.239805 Ba\n0.248497 0.248497 0.760195 Ba\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Pb\n0.786000 0.300235 0.196991 O\n0.699765 0.214000 0.803009 O\n0.214000 0.699765 0.803009 O\n0.300235 0.786000 0.196991 O\n0.259162 0.259162 0.316530 O\n0.740838 0.740838 0.683470 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb-Pr",
"density": 6.6952613269575965,
"density_atomic": 0.056096493319075444,
"volume": 178.26426231529751,
"volume_molar": 10.735324801402852,
"formula_full": "Ba2 Pr1 Pb1 O6",
"formula_reduced": "Ba2PrPbO6",
"formula_anonymous": "ABC2D6",
"energy": -67.61932378,
"energy_per_atom": -6.761932378,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.49732378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9990715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.063000Z",
"spacegroup": 12
}
]
}