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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=30",
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"results": [
{
"id": "mp-1661499",
"created_at": "2022-09-04T14:39:06.723135Z",
"structure_string": "Li8 Co6 Sb10 O32\n1.0\n-3.093937 5.361230 -0.000210\n-9.341986 -5.395938 -0.002895\n3.126311 5.379447 10.438607\nLi Co Sb O\n8 6 10 32\ndirect\n0.552833 0.785242 0.894526 Li\n0.047163 0.295720 0.905767 Li\n0.506698 0.491372 0.987021 Li\n0.009382 0.016009 0.981328 Li\n0.748554 0.246516 0.502952 Li\n0.246733 0.753670 0.506412 Li\n0.303937 0.375663 0.392243 Li\n0.828365 0.848503 0.342902 Li\n0.892971 0.282931 0.213853 Co\n0.397315 0.771997 0.204835 Co\n0.388016 0.437968 0.716229 Co\n0.882718 0.941759 0.727042 Co\n0.895737 0.437980 0.716038 Co\n0.390517 0.941703 0.726968 Co\n0.739447 0.579119 0.520718 Sb\n0.238089 0.078875 0.523913 Sb\n0.139675 0.686248 0.720834 Sb\n0.633917 0.192966 0.732463 Sb\n0.014361 0.640474 0.971259 Sb\n0.507293 0.153408 0.985973 Sb\n0.141265 0.520538 0.213297 Sb\n0.643227 0.025885 0.205043 Sb\n0.646161 0.520818 0.213205 Sb\n0.151785 0.025903 0.204845 Sb\n0.845347 0.650443 0.310193 O\n0.346945 0.154945 0.305924 O\n0.947739 0.394224 0.104770 O\n0.452261 0.899096 0.095432 O\n0.342217 0.646980 0.316535 O\n0.845594 0.157004 0.309263 O\n0.094502 0.894654 0.812079 O\n0.593715 0.397610 0.812732 O\n0.452585 0.377624 0.095034 O\n0.953791 0.923952 0.092093 O\n0.698640 0.450926 0.601888 O\n0.193847 0.959515 0.611359 O\n0.194271 0.478843 0.612656 O\n0.681682 0.988145 0.636775 O\n0.076530 0.437407 0.843963 O\n0.568885 0.952341 0.862288 O\n0.958272 0.715523 0.613566 O\n0.457008 0.209621 0.616811 O\n0.427771 0.715488 0.613125 O\n0.926721 0.209391 0.616842 O\n0.083061 0.419265 0.314796 O\n0.591411 0.916807 0.299212 O\n0.602139 0.419480 0.314618 O\n0.108331 0.916264 0.298350 O\n0.302684 0.664053 0.838696 O\n0.784792 0.179351 0.864366 O\n0.858992 0.664307 0.838830 O\n0.351383 0.179024 0.864517 O\n0.704685 0.131982 0.093197 O\n0.227920 0.609745 0.101376 O\n0.202083 0.132241 0.093301 O\n0.670790 0.610326 0.101438 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"Co",
"Sb",
"O"
],
"chemical_system": "Co-Li-O-Sb",
"density": 5.095332510149663,
"density_atomic": 0.08034520663991573,
"volume": 696.9924198586731,
"volume_molar": 7.4953329661463375,
"formula_full": "Li8 Co6 Sb10 O32",
"formula_reduced": "Li4Co3Sb5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -361.75243145,
"energy_per_atom": -6.459864847321429,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -329.94043145,
"band_gap": 0.8189000000000002,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.252000Z",
"spacegroup": 8
},
{
"id": "mp-755810",
"created_at": "2022-09-04T14:39:06.726537Z",
"structure_string": "Eu1 Zr4 O9\n1.0\n-1.791094 2.626238 9.536235\n1.791094 -2.626238 9.536235\n1.791094 2.626238 -9.536235\nEu Zr O\n1 4 9\ndirect\n0.465674 0.500000 0.965674 Eu\n0.721786 0.696369 0.025417 Zr\n0.915230 0.888400 0.026830 Zr\n0.329047 0.303631 0.025417 Zr\n0.138430 0.111600 0.026830 Zr\n0.671928 0.400881 0.271047 O\n0.569901 0.799718 0.770184 O\n0.870166 0.599119 0.271047 O\n0.068110 0.796872 0.271237 O\n0.970466 0.200282 0.770184 O\n0.155254 0.389963 0.765291 O\n0.375328 0.610037 0.765291 O\n0.474365 0.203128 0.271237 O\n0.132106 0.000000 0.132106 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Eu",
"Zr",
"O"
],
"chemical_system": "Eu-O-Zr",
"density": 6.115973833097019,
"density_atomic": 0.07802587354035385,
"volume": 179.42766116882245,
"volume_molar": 7.718133084258821,
"formula_full": "Eu1 Zr4 O9",
"formula_reduced": "EuZr4O9",
"formula_anonymous": "AB4C9",
"energy": -140.24226925,
"energy_per_atom": -10.01730494642857,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -134.05926925,
"band_gap": 0.2057000000000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.446000Z",
"spacegroup": 44
},
{
"id": "mp-985581",
"created_at": "2022-09-04T14:39:06.731113Z",
"structure_string": "Sm1 Fe12\n1.0\n-4.504132 4.504132 2.170450\n4.504132 -4.504132 2.170450\n4.504132 4.504132 -2.170450\nSm Fe\n1 12\ndirect\n0.000000 0.000000 0.000000 Sm\n0.261389 0.500000 0.761389 Fe\n0.500000 0.261389 0.761389 Fe\n0.738611 0.500000 0.238611 Fe\n0.500000 0.738611 0.238611 Fe\n0.225097 0.225097 0.450194 Fe\n0.774903 0.225097 0.000000 Fe\n0.774903 0.774903 0.549806 Fe\n0.225097 0.774903 0.000000 Fe\n0.365529 0.000000 0.365529 Fe\n0.000000 0.365529 0.365529 Fe\n0.634471 0.000000 0.634471 Fe\n0.000000 0.634471 0.634471 Fe\n",
"nsites": 13,
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"elements": [
"Sm",
"Fe"
],
"chemical_system": "Fe-Sm",
"density": 7.7356299582266095,
"density_atomic": 0.07380934581274354,
"volume": 176.12945700645253,
"volume_molar": 8.159049092886347,
"formula_full": "Sm1 Fe12",
"formula_reduced": "SmFe12",
"formula_anonymous": "AB12",
"energy": -102.99398376,
"energy_per_atom": -7.922614135384616,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.162000Z",
"spacegroup": 139
},
{
"id": "mp-1227439",
"created_at": "2022-09-04T14:39:06.732755Z",
"structure_string": "Bi4 Te3 Se3\n1.0\n2.156499 10.429061 0.000000\n-2.156499 10.429061 0.000000\n0.000000 0.877761 7.418266\nBi Te Se\n4 3 3\ndirect\n0.092422 0.092422 0.298260 Bi\n0.592731 0.592731 0.807720 Bi\n0.410939 0.410939 0.197121 Bi\n0.909179 0.909179 0.695858 Bi\n0.178538 0.178538 0.609017 Te\n0.823342 0.823342 0.389091 Te\n0.323739 0.323739 0.893684 Te\n0.000428 0.000428 0.999086 Se\n0.502615 0.502615 0.499119 Se\n0.666068 0.666068 0.111045 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Bi",
"Te",
"Se"
],
"chemical_system": "Bi-Se-Te",
"density": 7.243771717577152,
"density_atomic": 0.029969060855409718,
"volume": 333.67745650244154,
"volume_molar": 20.094526114964804,
"formula_full": "Bi4 Te3 Se3",
"formula_reduced": "Bi4(TeSe)3",
"formula_anonymous": "A3B3C4",
"energy": -41.31544147,
"energy_per_atom": -4.1315441470000005,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.3995999999999995,
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"total_magnetization": 0.0006346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.338000Z",
"spacegroup": 8
},
{
"id": "mp-1301803",
"created_at": "2022-09-04T14:39:06.735326Z",
"structure_string": "Sr6 Co4 O12\n1.0\n4.684753 2.840516 3.548971\n-5.023153 2.901698 3.951977\n-0.119013 -5.475561 3.545776\nSr Co O\n6 4 12\ndirect\n0.618242 0.888840 0.254172 Sr\n0.884127 0.250041 0.615903 Sr\n0.245919 0.611300 0.881686 Sr\n0.115856 0.749982 0.384087 Sr\n0.754070 0.388675 0.118313 Sr\n0.381769 0.111140 0.745823 Sr\n0.499993 0.500012 0.500010 Co\n0.000017 0.000005 0.999996 Co\n0.242077 0.250086 0.257617 Co\n0.757923 0.749943 0.742399 Co\n0.532221 0.208035 0.390157 O\n0.213329 0.417530 0.522117 O\n0.427233 0.561073 0.234550 O\n0.022783 0.917476 0.713679 O\n0.890110 0.707742 0.032321 O\n0.734619 0.060886 0.926463 O\n0.467772 0.791955 0.609848 O\n0.786647 0.582511 0.477895 O\n0.572757 0.438913 0.765455 O\n0.977232 0.082554 0.286308 O\n0.109906 0.292223 0.967675 O\n0.265396 0.939077 0.073526 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sr",
"Co",
"O"
],
"chemical_system": "Co-O-Sr",
"density": 5.318754309015446,
"density_atomic": 0.07390734527417536,
"volume": 297.67000720139816,
"volume_molar": 8.148230379077425,
"formula_full": "Sr6 Co4 O12",
"formula_reduced": "Sr3(CoO3)2",
"formula_anonymous": "A2B3C6",
"energy": -148.28389127,
"energy_per_atom": -6.740176875909091,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -133.48789127,
"band_gap": 0.5806,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.754000Z",
"spacegroup": 15
},
{
"id": "mp-672671",
"created_at": "2022-09-04T14:39:06.848882Z",
"structure_string": "Pb3 I6\n1.0\n21.987587 -2.341218 0.000000\n21.987587 2.341218 0.000000\n21.738296 0.000000 4.047438\nPb I\n3 6\ndirect\n0.000000 0.000000 0.000000 Pb\n0.555540 0.555540 0.555540 Pb\n0.444460 0.444460 0.444460 Pb\n0.082343 0.082343 0.082343 I\n0.304581 0.304581 0.304581 I\n0.806587 0.806587 0.806587 I\n0.193413 0.193413 0.193413 I\n0.917657 0.917657 0.917657 I\n0.695419 0.695419 0.695419 I\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Pb",
"I"
],
"chemical_system": "I-Pb",
"density": 5.511249517461467,
"density_atomic": 0.02159796751605595,
"volume": 416.7058772224466,
"volume_molar": 27.88290497947613,
"formula_full": "Pb3 I6",
"formula_reduced": "PbI2",
"formula_anonymous": "AB2",
"energy": -28.50280201,
"energy_per_atom": -3.166978001111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"band_gap": 2.3308,
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"total_magnetization": 8.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.515000Z",
"spacegroup": 166
},
{
"id": "mp-1209137",
"created_at": "2022-09-04T14:39:06.742415Z",
"structure_string": "Si1 H14 C4 S2 N8 F6\n1.0\n7.242460 0.440909 0.590565\n3.718260 7.283104 0.620542\n-0.178653 -0.132329 8.038492\nSi H C S N F\n1 14 4 2 8 6\ndirect\n0.500000 0.500000 0.000000 Si\n0.874490 0.360992 0.227328 H\n0.125510 0.639008 0.772672 H\n0.224415 0.573903 0.358999 H\n0.775585 0.426097 0.641001 H\n0.659403 0.038119 0.625189 H\n0.340597 0.961881 0.374811 H\n0.219878 0.027830 0.948351 H\n0.780122 0.972170 0.051649 H\n0.307779 0.503747 0.565314 H\n0.692221 0.496253 0.434686 H\n0.419857 0.852146 0.174671 H\n0.580143 0.147854 0.825329 H\n0.984891 0.247624 0.974499 H\n0.015109 0.752376 0.025501 H\n0.158080 0.117463 0.185112 C\n0.841920 0.882537 0.814888 C\n0.005804 0.735538 0.540646 C\n0.994196 0.264462 0.459354 C\n0.182914 0.112689 0.589278 S\n0.817086 0.887311 0.410722 S\n0.670851 0.032703 0.753249 N\n0.329149 0.967297 0.246751 N\n0.192831 0.590226 0.484396 N\n0.807169 0.409774 0.515604 N\n0.010346 0.259097 0.286341 N\n0.989654 0.740903 0.713659 N\n0.123587 0.139102 0.022789 N\n0.876413 0.860898 0.977211 N\n0.265227 0.562666 0.112640 F\n0.734773 0.437334 0.887360 F\n0.593696 0.266767 0.050295 F\n0.406304 0.733233 0.949705 F\n0.610489 0.523857 0.177254 F\n0.389511 0.476143 0.822746 F\n",
"nsites": 35,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"N",
"F"
],
"chemical_system": "C-F-H-N-S-Si",
"density": 1.5337664998549554,
"density_atomic": 0.08498109010754148,
"volume": 411.8563312815634,
"volume_molar": 7.086447999642189,
"formula_full": "Si1 H14 C4 S2 N8 F6",
"formula_reduced": "SiH14C4S2(N4F3)2",
"formula_anonymous": "AB2C4D6E8F14",
"energy": -212.02793351,
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"energy_above_hull": null,
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"band_gap": 3.2855,
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"updated_at": "2021-11-28T01:34:36.986000Z",
"spacegroup": 2
},
{
"id": "mp-1540546",
"created_at": "2022-09-04T14:39:06.744007Z",
"structure_string": "Rb2 Pb2 F6\n1.0\n6.711313 -0.077208 6.815496\n3.301954 4.745371 3.406284\n0.004466 0.002315 6.821396\nRb Pb F\n2 2 6\ndirect\n0.247165 0.431957 0.537994 Rb\n0.747142 0.431980 0.537840 Rb\n0.983396 0.904095 0.065573 Pb\n0.483390 0.904106 0.065620 Pb\n0.188741 0.419019 0.016391 F\n0.827327 0.780485 0.550461 F\n0.327349 0.780188 0.016601 F\n0.688875 0.419010 0.189072 F\n0.654144 0.953137 0.189986 F\n0.154322 0.953113 0.550524 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Pb",
"F"
],
"chemical_system": "F-Pb-Rb",
"density": 5.306470235616777,
"density_atomic": 0.04569586978221504,
"volume": 218.83815862701945,
"volume_molar": 13.178741949111194,
"formula_full": "Rb2 Pb2 F6",
"formula_reduced": "RbPbF3",
"formula_anonymous": "ABC3",
"energy": -48.65931515,
"energy_per_atom": -4.865931515,
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"band_gap": 3.8195,
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"updated_at": "2021-11-28T01:34:24.360000Z",
"spacegroup": 161
},
{
"id": "mp-1177426",
"created_at": "2022-09-04T14:39:06.752068Z",
"structure_string": "Li4 Fe3 Cu2 Sn3 O16\n1.0\n6.132694 0.009000 0.007632\n-3.058552 5.297499 0.000009\n0.012386 0.007170 9.680245\nLi Fe Cu Sn O\n4 3 2 3 16\ndirect\n0.339727 0.669881 0.889414 Li\n0.979959 0.989978 0.992584 Li\n0.985292 0.992668 0.500094 Li\n0.668654 0.334355 0.395736 Li\n0.663787 0.831908 0.212988 Fe\n0.831722 0.661719 0.712540 Fe\n0.831723 0.170030 0.712544 Fe\n0.338943 0.669475 0.489483 Cu\n0.675098 0.337577 0.984603 Cu\n0.171045 0.831715 0.213358 Sn\n0.171039 0.339335 0.213353 Sn\n0.342467 0.171247 0.712754 Sn\n0.159257 0.830892 0.599438 O\n0.035778 0.517891 0.345393 O\n0.341197 0.670607 0.096415 O\n0.993611 0.996812 0.315842 O\n0.991738 0.995859 0.808427 O\n0.159251 0.328383 0.599445 O\n0.486205 0.960681 0.344080 O\n0.486203 0.525538 0.344074 O\n0.322815 0.161415 0.094037 O\n0.668524 0.834288 0.607037 O\n0.528671 0.486602 0.843215 O\n0.528670 0.042090 0.843207 O\n0.678873 0.339482 0.600406 O\n0.830977 0.671428 0.100368 O\n0.957796 0.478890 0.836641 O\n0.830975 0.159556 0.100361 O\n",
"nsites": 28,
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"elements": [
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"Fe",
"Cu",
"Sn",
"O"
],
"chemical_system": "Cu-Fe-Li-O-Sn",
"density": 4.930128903442078,
"density_atomic": 0.08895750725871508,
"volume": 314.75702122101524,
"volume_molar": 6.7696824535402165,
"formula_full": "Li4 Fe3 Cu2 Sn3 O16",
"formula_reduced": "Li4Fe3Cu2Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -180.43089486,
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"updated_at": "2021-11-28T01:34:37.088000Z",
"spacegroup": 8
},
{
"id": "mp-1080260",
"created_at": "2022-09-04T14:39:06.754050Z",
"structure_string": "Ce2 Se4\n1.0\n-3.350514 3.350514 5.673823\n3.350514 -3.350514 5.673823\n3.350514 3.350514 -5.673823\nCe Se\n2 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Ce\n0.875000 0.368202 0.993202 Se\n0.375000 0.881798 0.006798 Se\n0.118202 0.125000 0.493202 Se\n0.631798 0.625000 0.506798 Se\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ce-Se",
"density": 3.884983426563981,
"density_atomic": 0.023550091653143125,
"volume": 254.77607851259495,
"volume_molar": 25.571623451394302,
"formula_full": "Ce2 Se4",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
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},
{
"id": "mp-1226987",
"created_at": "2022-09-04T14:39:06.762837Z",
"structure_string": "Ce2 Ga5 Au3\n1.0\n4.350747 0.000000 0.000000\n0.000000 4.350747 0.000000\n0.000000 0.000000 10.991730\nCe Ga Au\n2 5 3\ndirect\n0.500000 0.000000 0.251766 Ce\n0.000000 0.500000 0.748234 Ce\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.870844 Ga\n0.000000 0.500000 0.129156 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.647312 Au\n0.000000 0.500000 0.352688 Au\n0.000000 0.000000 0.500000 Au\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Ga",
"Au"
],
"chemical_system": "Au-Ce-Ga",
"density": 9.734755341610278,
"density_atomic": 0.04806249249549989,
"volume": 208.0624512125813,
"volume_molar": 12.529813680727973,
"formula_full": "Ce2 Ga5 Au3",
"formula_reduced": "Ce2Ga5Au3",
"formula_anonymous": "A2B3C5",
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"updated_at": "2021-11-28T01:34:29.176000Z",
"spacegroup": 115
},
{
"id": "mp-677611",
"created_at": "2022-09-04T14:39:05.822181Z",
"structure_string": "Tl2 Ag2 As4 Pb2 S10\n1.0\n8.099882 0.000000 0.000000\n3.404295 7.482222 0.000000\n2.315271 3.268421 8.372890\nTl Ag As Pb S\n2 2 4 2 10\ndirect\n0.695872 0.853830 0.864232 Tl\n0.304128 0.146170 0.135768 Tl\n0.890253 0.244012 0.912744 Ag\n0.109747 0.755988 0.087256 Ag\n0.889317 0.954551 0.372885 As\n0.550715 0.383363 0.191519 As\n0.449285 0.616637 0.808481 As\n0.110683 0.045449 0.627115 As\n0.751363 0.540540 0.407252 Pb\n0.248637 0.459460 0.592748 Pb\n0.816601 0.434703 0.091709 S\n0.869125 0.691581 0.589478 S\n0.787801 0.919720 0.183233 S\n0.631895 0.177874 0.450979 S\n0.378147 0.651115 0.247384 S\n0.621853 0.348885 0.752616 S\n0.368105 0.822126 0.549021 S\n0.212199 0.080280 0.816767 S\n0.130875 0.308419 0.410522 S\n0.183399 0.565297 0.908291 S\n",
"nsites": 20,
"nelements": 5,
"elements": [
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],
"chemical_system": "Ag-As-Pb-S-Tl",
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"volume": 507.4399638258301,
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"formula_full": "Tl2 Ag2 As4 Pb2 S10",
"formula_reduced": "TlAgAs2PbS5",
"formula_anonymous": "ABCD2E5",
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"updated_at": "2021-11-28T01:34:36.727000Z",
"spacegroup": 2
}
]
}