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=updated_at&page=10139",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=10137",
"results": [
{
"id": "mp-1095895",
"created_at": "2022-09-04T14:47:05.432711Z",
"structure_string": "Li2 Zn1 Hg1\n1.0\n-5.546521 5.616342 7.843443\n5.546521 -5.616342 7.843443\n5.546521 5.616342 -7.843443\nLi Zn Hg\n2 1 1\ndirect\n0.248743 0.000000 0.248743 Li\n0.751257 0.000000 0.751257 Li\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Zn",
"Hg"
],
"chemical_system": "Hg-Li-Zn",
"density": 0.47553399684329495,
"density_atomic": 0.004092786100014453,
"volume": 977.3293551758973,
"volume_molar": 147.1403736437322,
"formula_full": "Li2 Zn1 Hg1",
"formula_reduced": "Li2ZnHg",
"formula_anonymous": "ABC2",
"energy": -2.59891284,
"energy_per_atom": -0.64972821,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.59891284,
"band_gap": 0.6725999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.579000Z",
"spacegroup": 71
},
{
"id": "mp-1197760",
"created_at": "2022-09-04T14:46:56.828636Z",
"structure_string": "P8 H8 N16\n1.0\n0.000000 -4.892731 0.000000\n-7.680212 0.000000 2.562526\n0.059483 0.000000 -8.316971\nP H N\n8 8 16\ndirect\n0.711789 0.318138 0.264373 P\n0.711789 0.681862 0.235627 P\n0.288211 0.681862 0.735627 P\n0.288211 0.318138 0.764373 P\n0.807427 0.181781 0.878143 P\n0.807427 0.818219 0.621857 P\n0.192573 0.818219 0.121857 P\n0.192573 0.181781 0.378143 P\n0.301202 0.455201 0.369282 H\n0.301202 0.544799 0.130718 H\n0.698798 0.544799 0.630718 H\n0.698798 0.455201 0.869282 H\n0.689825 0.043816 0.068444 H\n0.689825 0.956184 0.431556 H\n0.310175 0.956184 0.931556 H\n0.310175 0.043816 0.568444 H\n0.799460 0.500000 0.250000 N\n0.200540 0.500000 0.750000 N\n0.719267 0.169104 0.069190 N\n0.719267 0.830896 0.430810 N\n0.280733 0.830896 0.930810 N\n0.280733 0.169104 0.569190 N\n0.386454 0.333839 0.335417 N\n0.386454 0.666161 0.164583 N\n0.613546 0.666161 0.664583 N\n0.613546 0.333839 0.835417 N\n0.716476 0.000000 0.750000 N\n0.283524 0.000000 0.250000 N\n0.882355 0.245708 0.390969 N\n0.882355 0.754292 0.109031 N\n0.117645 0.754292 0.609031 N\n0.117645 0.245708 0.890969 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"P",
"H",
"N"
],
"chemical_system": "H-N-P",
"density": 2.556246530740527,
"density_atomic": 0.10263555468712085,
"volume": 311.782793960147,
"volume_molar": 5.8674995992940095,
"formula_full": "P8 H8 N16",
"formula_reduced": "PHN2",
"formula_anonymous": "ABC2",
"energy": -221.09135744,
"energy_per_atom": -6.90910492,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.31535744,
"band_gap": 4.8555,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005756,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.584000Z",
"spacegroup": 13
},
{
"id": "mp-1218692",
"created_at": "2022-09-04T14:47:01.988814Z",
"structure_string": "Sr8 Ti4 Fe4 O24\n1.0\n3.936774 0.000001 -0.000194\n0.000003 15.747564 0.000008\n-0.000387 0.000004 7.839875\nSr Ti Fe O\n8 4 4 24\ndirect\n0.500005 0.125021 0.255405 Sr\n0.500005 0.374999 0.255096 Sr\n0.500002 0.624982 0.255404 Sr\n0.500004 0.874999 0.255119 Sr\n0.499996 0.125021 0.744594 Sr\n0.499996 0.374999 0.744903 Sr\n0.499996 0.624981 0.744595 Sr\n0.499998 0.874998 0.744881 Sr\n0.000001 0.999861 0.000001 Ti\n0.000000 0.250140 0.000000 Ti\n0.000002 0.499860 0.000000 Ti\n0.000000 0.750139 0.999999 Ti\n0.000001 0.249456 0.499999 Fe\n0.999999 0.500545 0.500001 Fe\n0.000001 0.000553 0.500001 Fe\n0.000000 0.749446 0.500001 Fe\n0.000016 0.999887 0.249869 O\n0.000017 0.250113 0.249867 O\n0.000016 0.499887 0.249866 O\n0.000020 0.750113 0.249872 O\n0.999985 0.999888 0.750132 O\n0.999981 0.250113 0.750131 O\n0.999985 0.499886 0.750132 O\n0.999984 0.750113 0.750130 O\n0.000000 0.125000 0.000000 O\n0.999998 0.375002 0.000001 O\n0.999997 0.624999 0.000001 O\n0.999999 0.875000 0.000000 O\n0.500001 0.999983 0.000000 O\n0.499999 0.250015 0.000000 O\n0.499998 0.499986 0.000000 O\n0.500000 0.750016 0.999999 O\n0.999999 0.125006 0.500000 O\n0.000000 0.375001 0.500000 O\n0.000001 0.624995 0.500000 O\n0.999999 0.874999 0.500000 O\n0.500001 0.999641 0.500002 O\n0.499999 0.250362 0.500001 O\n0.500001 0.499636 0.500001 O\n0.499998 0.750360 0.499999 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr-Ti",
"density": 5.1240999260923425,
"density_atomic": 0.08229946049615779,
"volume": 486.0299175578123,
"volume_molar": 7.317351442760854,
"formula_full": "Sr8 Ti4 Fe4 O24",
"formula_reduced": "Sr2TiFeO6",
"formula_anonymous": "ABC2D6",
"energy": -312.97411945,
"energy_per_atom": -7.82435298625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.46211945,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0387731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.584000Z",
"spacegroup": 123
},
{
"id": "mp-675638",
"created_at": "2022-09-04T14:46:57.600529Z",
"structure_string": "Pr4 Pb2 S8\n1.0\n-4.374350 4.374350 4.364914\n4.374350 -4.374350 4.364914\n4.374350 4.374350 -4.364914\nPr Pb S\n4 2 8\ndirect\n0.625000 0.007476 0.882476 Pr\n0.992524 0.875000 0.617524 Pr\n0.125000 0.742524 0.117524 Pr\n0.257476 0.375000 0.382476 Pr\n0.500000 0.500000 0.000000 Pb\n0.750000 0.250000 0.500000 Pb\n0.363918 0.115971 0.096858 S\n0.365971 0.113918 0.596858 S\n0.732940 0.636082 0.752053 S\n0.884029 0.980887 0.247947 S\n0.517060 0.769113 0.403142 S\n0.886082 0.482940 0.252053 S\n0.230887 0.634029 0.747947 S\n0.019113 0.267060 0.903142 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Pr",
"Pb",
"S"
],
"chemical_system": "Pb-Pr-S",
"density": 6.136139889970201,
"density_atomic": 0.041904946961679936,
"volume": 334.08943370820464,
"volume_molar": 14.370954258710693,
"formula_full": "Pr4 Pb2 S8",
"formula_reduced": "Pr2PbS4",
"formula_anonymous": "AB2C4",
"energy": -85.96035208,
"energy_per_atom": -6.1400251485714294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.93635208,
"band_gap": 2.0295000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.585000Z",
"spacegroup": 122
},
{
"id": "mp-1042864",
"created_at": "2022-09-04T14:47:04.246605Z",
"structure_string": "Ti2 Ge4 O12\n1.0\n4.525542 5.029106 0.000000\n-4.525542 5.029106 0.000000\n0.000000 1.764398 5.306859\nTi Ge O\n2 4 12\ndirect\n0.107017 0.892983 0.750000 Ti\n0.892983 0.107017 0.250000 Ti\n0.208773 0.380231 0.772826 Ge\n0.619769 0.791227 0.727174 Ge\n0.791227 0.619769 0.227174 Ge\n0.380231 0.208773 0.272826 Ge\n0.385156 0.346288 0.500253 O\n0.653712 0.614844 0.999747 O\n0.614844 0.653712 0.499747 O\n0.346288 0.385156 0.000253 O\n0.630580 0.096993 0.214321 O\n0.903007 0.369420 0.285679 O\n0.369420 0.903007 0.785679 O\n0.096993 0.630580 0.714321 O\n0.040064 0.176106 0.883702 O\n0.823894 0.959936 0.616298 O\n0.959936 0.823894 0.116298 O\n0.176106 0.040064 0.383702 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"Ge",
"O"
],
"chemical_system": "Ge-O-Ti",
"density": 3.9752408158591406,
"density_atomic": 0.0745149769306391,
"volume": 241.56217637636752,
"volume_molar": 8.081785713502398,
"formula_full": "Ti2 Ge4 O12",
"formula_reduced": "Ti(GeO3)2",
"formula_anonymous": "AB2C6",
"energy": -139.09182772,
"energy_per_atom": -7.727323762222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.84782772,
"band_gap": 3.0372000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046165,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.586000Z",
"spacegroup": 15
},
{
"id": "mp-1522214",
"created_at": "2022-09-04T14:46:38.902539Z",
"structure_string": "Ba1 Sr1 Y1 V1 O6\n1.0\n0.000000 -4.144616 -4.144616\n4.144616 0.000000 -4.144616\n4.144616 -4.144616 0.000000\nBa Sr Y V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 V\n0.769304 0.230696 0.230696 O\n0.230696 0.769304 0.769304 O\n0.769304 0.230696 0.769304 O\n0.230696 0.769304 0.230696 O\n0.769304 0.769304 0.230696 O\n0.230696 0.230696 0.769304 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Y",
"V",
"O"
],
"chemical_system": "Ba-O-Sr-V-Y",
"density": 5.3736571794745025,
"density_atomic": 0.07022910061012136,
"volume": 142.39111583551747,
"volume_molar": 8.574993425349511,
"formula_full": "Ba1 Sr1 Y1 V1 O6",
"formula_reduced": "BaSrYVO6",
"formula_anonymous": "ABCDE6",
"energy": -80.35645266,
"energy_per_atom": -8.035645266,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.53445266,
"band_gap": 1.6099000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.587000Z",
"spacegroup": 216
},
{
"id": "mp-1013712",
"created_at": "2022-09-04T14:46:41.558423Z",
"structure_string": "Ba3 Sb1 P1\n1.0\n6.483458 0.000000 0.000000\n0.000000 6.483458 0.000000\n0.000000 0.000000 6.483458\nBa Sb P\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Sb",
"P"
],
"chemical_system": "Ba-P-Sb",
"density": 3.4407897248292945,
"density_atomic": 0.018346359480898772,
"volume": 272.53363290988204,
"volume_molar": 32.82471798434956,
"formula_full": "Ba3 Sb1 P1",
"formula_reduced": "Ba3SbP",
"formula_anonymous": "ABC3",
"energy": -16.81569449,
"energy_per_atom": -3.363138898,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.62369449,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.588000Z",
"spacegroup": 221
},
{
"id": "mp-1206568",
"created_at": "2022-09-04T14:46:58.887790Z",
"structure_string": "Cs2 Pd1 Cl6\n1.0\n0.000000 5.262598 5.262598\n5.262598 0.000000 5.262598\n5.262598 5.262598 0.000000\nCs Pd Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Pd\n0.775983 0.224017 0.224017 Cl\n0.224017 0.775983 0.775983 Cl\n0.224017 0.775983 0.224017 Cl\n0.775983 0.224017 0.775983 Cl\n0.224017 0.224017 0.775983 Cl\n0.775983 0.775983 0.224017 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Cs",
"Pd",
"Cl"
],
"chemical_system": "Cl-Cs-Pd",
"density": 3.332241311178606,
"density_atomic": 0.030875352511816084,
"volume": 291.4946476013731,
"volume_molar": 19.504686651578503,
"formula_full": "Cs2 Pd1 Cl6",
"formula_reduced": "Cs2PdCl6",
"formula_anonymous": "AB2C6",
"energy": -32.46325162,
"energy_per_atom": -3.607027957777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.77925162,
"band_gap": 1.3617,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.588000Z",
"spacegroup": 225
},
{
"id": "mp-973734",
"created_at": "2022-09-04T14:46:42.783848Z",
"structure_string": "Lu2 In1 Hg1\n1.0\n0.000000 3.682135 3.682135\n3.682135 0.000000 3.682135\n3.682135 3.682135 0.000000\nLu In Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"In",
"Hg"
],
"chemical_system": "Hg-In-Lu",
"density": 11.065343990648294,
"density_atomic": 0.040061838328277796,
"volume": 99.84564280907163,
"volume_molar": 15.032112881722778,
"formula_full": "Lu2 In1 Hg1",
"formula_reduced": "Lu2InHg",
"formula_anonymous": "ABC2",
"energy": -13.76167,
"energy_per_atom": -3.4404175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.76167,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027581,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.590000Z",
"spacegroup": 225
},
{
"id": "mp-1080364",
"created_at": "2022-09-04T14:46:56.753500Z",
"structure_string": "Ce8 Se16\n1.0\n7.609486 0.000000 0.000000\n0.000000 13.575751 0.000000\n0.000000 0.000000 15.532657\nCe Se\n8 16\ndirect\n0.705553 0.660254 0.403957 Ce\n0.294447 0.660254 0.596043 Ce\n0.705553 0.339746 0.596043 Ce\n0.294447 0.339746 0.403957 Ce\n0.794447 0.839746 0.096043 Ce\n0.205553 0.839746 0.903957 Ce\n0.794447 0.160254 0.903957 Ce\n0.205553 0.160254 0.096043 Ce\n0.500000 0.779664 0.500000 Se\n0.500000 0.220336 0.500000 Se\n0.000000 0.720336 0.000000 Se\n0.000000 0.279664 0.000000 Se\n0.500000 0.500000 0.373940 Se\n0.500000 0.500000 0.626060 Se\n0.000000 0.000000 0.126060 Se\n0.000000 0.000000 0.873940 Se\n0.000000 0.631641 0.500000 Se\n0.000000 0.368359 0.500000 Se\n0.500000 0.868359 0.000000 Se\n0.500000 0.131641 0.000000 Se\n0.750000 0.750000 0.250000 Se\n0.250000 0.750000 0.750000 Se\n0.750000 0.250000 0.750000 Se\n0.250000 0.250000 0.250000 Se\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.4674188163868362,
"density_atomic": 0.014957062332693826,
"volume": 1604.5931658344239,
"volume_molar": 40.262857946620514,
"formula_full": "Ce8 Se16",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -137.12302587,
"energy_per_atom": -5.71345941125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.57102587,
"band_gap": 0.7438,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.590000Z",
"spacegroup": 48
},
{
"id": "mp-1175381",
"created_at": "2022-09-04T14:46:57.324826Z",
"structure_string": "Li9 Co7 O16\n1.0\n4.914673 0.000000 0.000000\n-1.649355 -5.500125 0.000000\n-1.621950 0.319049 -9.748645\nLi Co O\n9 7 16\ndirect\n0.999415 0.624857 0.374874 Li\n0.502779 0.253027 0.755933 Li\n0.000585 0.375143 0.625126 Li\n0.500000 0.000000 0.000000 Li\n0.005540 0.131635 0.878417 Li\n0.497221 0.746973 0.244067 Li\n0.994460 0.868365 0.121583 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000724 0.376457 0.123344 Co\n0.999276 0.623543 0.876656 Co\n0.500000 0.000000 0.500000 Co\n0.500294 0.254538 0.245357 Co\n0.999082 0.874242 0.625485 Co\n0.000918 0.125758 0.374515 Co\n0.499706 0.745462 0.754643 Co\n0.747257 0.532314 0.191630 O\n0.238991 0.163325 0.553892 O\n0.738344 0.288149 0.428474 O\n0.241447 0.916035 0.803626 O\n0.734928 0.033568 0.678611 O\n0.222298 0.671782 0.056460 O\n0.744665 0.801096 0.918903 O\n0.243488 0.415727 0.304906 O\n0.261656 0.711851 0.571526 O\n0.777702 0.328218 0.943540 O\n0.252743 0.467686 0.808370 O\n0.758553 0.083965 0.196374 O\n0.255335 0.198904 0.081097 O\n0.761009 0.836675 0.446108 O\n0.265072 0.966432 0.321389 O\n0.756512 0.584273 0.695094 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.606277938393875,
"density_atomic": 0.12143350647689666,
"volume": 263.51870194976345,
"volume_molar": 4.959208487606131,
"formula_full": "Li9 Co7 O16",
"formula_reduced": "Li9Co7O16",
"formula_anonymous": "A7B9C16",
"energy": -202.18757491,
"energy_per_atom": -6.3183617159375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.72957491,
"band_gap": 0.4481999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0002358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.591000Z",
"spacegroup": 2
},
{
"id": "mp-1207495",
"created_at": "2022-09-04T14:47:03.218330Z",
"structure_string": "Zr12 Ge2 I28\n1.0\n7.341029 -8.144437 0.000000\n7.341029 8.144437 0.000000\n0.000000 0.000000 13.257058\nZr Ge I\n12 2 28\ndirect\n0.953225 0.181996 0.116386 Zr\n0.046775 0.818004 0.883614 Zr\n0.546775 0.318004 0.616386 Zr\n0.681996 0.453225 0.383614 Zr\n0.453225 0.681996 0.383614 Zr\n0.318004 0.546775 0.616386 Zr\n0.818004 0.046775 0.883614 Zr\n0.181996 0.953225 0.116386 Zr\n0.354808 0.354808 0.393811 Zr\n0.645192 0.645192 0.606189 Zr\n0.145192 0.145192 0.893811 Zr\n0.854808 0.854808 0.106189 Zr\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.283617 0.535824 0.251991 I\n0.716383 0.464176 0.748009 I\n0.216383 0.964176 0.751991 I\n0.035824 0.783617 0.248009 I\n0.783617 0.035824 0.248009 I\n0.964176 0.216383 0.751991 I\n0.464176 0.716383 0.748009 I\n0.535824 0.283617 0.251991 I\n0.116675 0.365529 0.009300 I\n0.883325 0.634471 0.990700 I\n0.383325 0.134471 0.509300 I\n0.865529 0.616675 0.490700 I\n0.616675 0.865529 0.490700 I\n0.134471 0.383325 0.509300 I\n0.634471 0.883325 0.990700 I\n0.365529 0.116675 0.009300 I\n0.901929 0.401929 0.250000 I\n0.098071 0.598071 0.750000 I\n0.598071 0.098071 0.750000 I\n0.401929 0.901929 0.250000 I\n0.748734 0.251266 0.000000 I\n0.251266 0.748734 0.000000 I\n0.751266 0.248734 0.500000 I\n0.248734 0.751266 0.500000 I\n0.152918 0.152918 0.265410 I\n0.847082 0.847082 0.734590 I\n0.347082 0.347082 0.765410 I\n0.652918 0.652918 0.234590 I\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zr",
"Ge",
"I"
],
"chemical_system": "Ge-I-Zr",
"density": 5.020973496960285,
"density_atomic": 0.026494402540938856,
"volume": 1585.2405025968058,
"volume_molar": 22.729860583550263,
"formula_full": "Zr12 Ge2 I28",
"formula_reduced": "Zr6GeI14",
"formula_anonymous": "AB6C14",
"energy": -205.60389817,
"energy_per_atom": -4.895330908809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.99189817,
"band_gap": 0.931,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.591000Z",
"spacegroup": 64
}
]
}