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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10406",
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"results": [
{
"id": "mp-22577",
"created_at": "2022-09-04T14:41:37.150653Z",
"structure_string": "Pb6 S2 O12\n1.0\n5.195024 -6.187140 0.000000\n5.195024 6.187140 0.000000\n0.000000 0.000000 6.031831\nPb S O\n6 2 12\ndirect\n0.899079 0.100921 0.250000 Pb\n0.356921 0.177788 0.250000 Pb\n0.822212 0.643079 0.250000 Pb\n0.100921 0.899079 0.750000 Pb\n0.177788 0.356921 0.750000 Pb\n0.643079 0.822212 0.750000 Pb\n0.348596 0.651404 0.250000 S\n0.651404 0.348596 0.750000 S\n0.300006 0.462121 0.250000 O\n0.143396 0.143396 0.000000 O\n0.281546 0.718454 0.046882 O\n0.281546 0.718454 0.453118 O\n0.462121 0.300006 0.750000 O\n0.856604 0.856604 0.500000 O\n0.718454 0.281546 0.546882 O\n0.537879 0.699994 0.250000 O\n0.699994 0.537879 0.750000 O\n0.718454 0.281546 0.953118 O\n0.856604 0.856604 0.000000 O\n0.143396 0.143396 0.500000 O\n",
"nsites": 20,
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"elements": [
"Pb",
"S",
"O"
],
"chemical_system": "O-Pb-S",
"density": 6.420776911719224,
"density_atomic": 0.051579049373882246,
"volume": 387.75433519577956,
"volume_molar": 11.675555934246034,
"formula_full": "Pb6 S2 O12",
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"energy": -124.68413409,
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"band_gap": 2.8051,
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"updated_at": "2021-11-28T01:35:29.677000Z",
"spacegroup": 63
},
{
"id": "mp-1228848",
"created_at": "2022-09-04T14:47:05.732573Z",
"structure_string": "Cs2 B2 S4\n1.0\n4.784145 0.000000 0.000000\n0.000000 6.274591 0.000000\n2.392072 3.137295 8.995931\nCs B S\n2 2 4\ndirect\n0.141638 0.141638 0.716725 Cs\n0.858362 0.858362 0.283275 Cs\n0.567139 0.567139 0.865722 B\n0.432861 0.432861 0.134278 B\n0.663814 0.663814 0.672371 S\n0.336186 0.336186 0.327629 S\n0.500000 0.273024 0.000000 S\n0.500000 0.726976 0.000000 S\n",
"nsites": 8,
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"elements": [
"Cs",
"B",
"S"
],
"chemical_system": "B-Cs-S",
"density": 2.556147062477933,
"density_atomic": 0.029624710507405654,
"volume": 270.0448329444482,
"volume_molar": 20.328099943776905,
"formula_full": "Cs2 B2 S4",
"formula_reduced": "CsBS2",
"formula_anonymous": "ABC2",
"energy": -40.47040323,
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"updated_at": "2021-11-28T01:37:57.508000Z",
"spacegroup": 71
},
{
"id": "mp-570753",
"created_at": "2022-09-04T14:45:09.464866Z",
"structure_string": "Tl12 Pb4 Br20\n1.0\n8.997858 0.000000 0.000000\n0.000000 8.997858 0.000000\n0.000000 0.000000 15.673501\nTl Pb Br\n12 4 20\ndirect\n0.992820 0.812111 0.803805 Tl\n0.882089 0.682397 0.377517 Tl\n0.187889 0.992820 0.053805 Tl\n0.174287 0.362533 0.567528 Tl\n0.682397 0.117911 0.127517 Tl\n0.362533 0.825713 0.317528 Tl\n0.117911 0.317603 0.877517 Tl\n0.007180 0.187889 0.303805 Tl\n0.637467 0.174287 0.817528 Tl\n0.825713 0.637467 0.067528 Tl\n0.317603 0.882089 0.627517 Tl\n0.812111 0.007180 0.553805 Tl\n0.695577 0.515335 0.644497 Pb\n0.484665 0.695577 0.894497 Pb\n0.515335 0.304423 0.394497 Pb\n0.304423 0.484665 0.144497 Pb\n0.360632 0.517482 0.756657 Br\n0.494358 0.797183 0.104351 Br\n0.202817 0.494358 0.354351 Br\n0.670753 0.019201 0.350817 Br\n0.646816 0.822822 0.725297 Br\n0.505642 0.202817 0.604351 Br\n0.639368 0.482518 0.256657 Br\n0.482518 0.360632 0.006657 Br\n0.019201 0.329247 0.100817 Br\n0.975010 0.171747 0.706531 Br\n0.797183 0.505642 0.854351 Br\n0.828253 0.975010 0.956531 Br\n0.171747 0.024990 0.456531 Br\n0.177178 0.646816 0.975297 Br\n0.329247 0.980799 0.850817 Br\n0.822822 0.353184 0.475297 Br\n0.980799 0.670753 0.600817 Br\n0.517482 0.639368 0.506657 Br\n0.353184 0.177178 0.225297 Br\n0.024990 0.828253 0.206531 Br\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tl",
"Pb",
"Br"
],
"chemical_system": "Br-Pb-Tl",
"density": 6.385256062268048,
"density_atomic": 0.028369926766796207,
"volume": 1268.9493454080373,
"volume_molar": 21.227198820436282,
"formula_full": "Tl12 Pb4 Br20",
"formula_reduced": "Tl3PbBr5",
"formula_anonymous": "AB3C5",
"energy": -118.64279158,
"energy_per_atom": -3.2956330994444443,
"energy_above_hull": null,
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"energy_uncorrected": -107.96279158,
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"updated_at": "2021-11-28T01:36:54.317000Z",
"spacegroup": 76
},
{
"id": "mp-556586",
"created_at": "2022-09-04T14:42:00.395336Z",
"structure_string": "Bi16 Mo16 O72\n1.0\n10.986054 0.000000 0.000000\n0.000000 12.029159 0.000000\n0.000000 11.973063 12.175717\nBi Mo O\n16 16 72\ndirect\n0.876250 0.847067 0.395470 Bi\n0.622531 0.839412 0.247680 Bi\n0.377469 0.160588 0.752320 Bi\n0.375998 0.501458 0.756844 Bi\n0.879558 0.142343 0.100098 Bi\n0.624002 0.498542 0.243156 Bi\n0.877469 0.839412 0.747680 Bi\n0.124002 0.501458 0.256844 Bi\n0.623750 0.847067 0.895470 Bi\n0.120442 0.857657 0.899902 Bi\n0.379558 0.857657 0.399902 Bi\n0.122531 0.160588 0.252320 Bi\n0.123750 0.152933 0.604530 Bi\n0.620442 0.142343 0.600098 Bi\n0.376250 0.152933 0.104530 Bi\n0.875998 0.498542 0.743156 Bi\n0.130118 0.836073 0.579505 Mo\n0.622437 0.827612 0.583458 Mo\n0.375328 0.494243 0.422149 Mo\n0.624672 0.505757 0.577851 Mo\n0.377563 0.172388 0.416542 Mo\n0.627767 0.508018 0.909782 Mo\n0.630118 0.163927 0.920495 Mo\n0.127767 0.491982 0.590218 Mo\n0.872233 0.508018 0.409782 Mo\n0.875328 0.505757 0.077851 Mo\n0.877563 0.827612 0.083458 Mo\n0.124672 0.494243 0.922149 Mo\n0.369882 0.836073 0.079505 Mo\n0.372233 0.491982 0.090218 Mo\n0.869882 0.163927 0.420495 Mo\n0.122437 0.172388 0.916542 Mo\n0.992113 0.026543 0.247704 O\n0.244779 0.401458 0.695471 O\n0.795845 0.362641 0.535725 O\n0.815437 0.041172 0.405083 O\n0.544853 0.928523 0.456784 O\n0.508023 0.275130 0.822094 O\n0.315437 0.958828 0.094917 O\n0.455147 0.071477 0.543216 O\n0.755221 0.598542 0.304529 O\n0.262674 0.030493 0.253171 O\n0.944331 0.349910 0.098695 O\n0.004614 0.418766 0.898788 O\n0.933992 0.658889 0.397802 O\n0.741719 0.421349 0.678549 O\n0.704155 0.362641 0.035725 O\n0.494804 0.591467 0.094167 O\n0.744748 0.718764 0.591676 O\n0.444331 0.650090 0.401305 O\n0.505196 0.408533 0.905833 O\n0.066896 0.942368 0.443143 O\n0.747530 0.285726 0.397241 O\n0.762674 0.969507 0.246829 O\n0.295845 0.637359 0.964275 O\n0.255252 0.281236 0.408324 O\n0.684563 0.041172 0.905083 O\n0.809248 0.953902 0.095491 O\n0.012624 0.295124 0.808157 O\n0.313719 0.327496 0.559199 O\n0.255221 0.401458 0.195471 O\n0.487376 0.295124 0.308157 O\n0.752470 0.285726 0.897241 O\n0.204155 0.637359 0.464275 O\n0.991977 0.275130 0.322094 O\n0.184563 0.958828 0.594917 O\n0.495386 0.418766 0.398788 O\n0.044853 0.071477 0.043216 O\n0.995386 0.581234 0.101212 O\n0.507887 0.026543 0.747704 O\n0.309248 0.046098 0.404509 O\n0.555669 0.349910 0.598695 O\n0.994804 0.408533 0.405833 O\n0.987376 0.704876 0.191843 O\n0.758281 0.421349 0.178549 O\n0.247530 0.714274 0.102759 O\n0.690752 0.953902 0.595491 O\n0.186281 0.327496 0.059199 O\n0.241719 0.578651 0.821451 O\n0.737326 0.969507 0.746829 O\n0.755252 0.718764 0.091676 O\n0.686281 0.672504 0.440801 O\n0.258281 0.578651 0.321451 O\n0.433992 0.341111 0.102198 O\n0.005196 0.591467 0.594167 O\n0.433104 0.942368 0.943143 O\n0.566008 0.658889 0.897802 O\n0.237326 0.030493 0.753171 O\n0.066008 0.341111 0.602198 O\n0.955147 0.928523 0.956784 O\n0.055669 0.650090 0.901305 O\n0.504614 0.581234 0.601212 O\n0.007887 0.973457 0.752296 O\n0.512624 0.704876 0.691843 O\n0.252470 0.714274 0.602759 O\n0.244748 0.281236 0.908324 O\n0.492113 0.973457 0.252296 O\n0.566896 0.057632 0.056857 O\n0.933104 0.057632 0.556857 O\n0.491977 0.724870 0.177906 O\n0.190752 0.046098 0.904509 O\n0.813719 0.672504 0.940801 O\n0.744779 0.598542 0.804529 O\n0.008023 0.724870 0.677906 O\n",
"nsites": 104,
"nelements": 3,
"elements": [
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"Mo",
"O"
],
"chemical_system": "Bi-Mo-O",
"density": 6.223634397540799,
"density_atomic": 0.06463411390846972,
"volume": 1609.0574111881147,
"volume_molar": 9.317279058746179,
"formula_full": "Bi16 Mo16 O72",
"formula_reduced": "Bi2Mo2O9",
"formula_anonymous": "A2B2C9",
"energy": -788.24180848,
"energy_per_atom": -7.579248158461539,
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"updated_at": "2021-11-28T01:35:40.237000Z",
"spacegroup": 14
},
{
"id": "mp-1195913",
"created_at": "2022-09-04T14:40:34.113707Z",
"structure_string": "Ga16 Bi8 O36\n1.0\n7.822206 0.000000 0.000000\n0.000000 8.532313 0.000000\n0.000000 0.000000 11.999330\nGa Bi O\n16 8 36\ndirect\n0.515910 0.503893 0.128524 Ga\n0.984090 0.003893 0.371476 Ga\n0.484090 0.496107 0.628524 Ga\n0.015910 0.996107 0.871476 Ga\n0.484090 0.496107 0.871476 Ga\n0.015910 0.996107 0.628524 Ga\n0.515910 0.503893 0.371476 Ga\n0.984090 0.003893 0.128524 Ga\n0.351624 0.849755 0.250000 Ga\n0.148376 0.349755 0.250000 Ga\n0.648376 0.150245 0.750000 Ga\n0.851624 0.650245 0.750000 Ga\n0.864631 0.679621 0.250000 Ga\n0.635369 0.179621 0.250000 Ga\n0.135369 0.320379 0.750000 Ga\n0.364631 0.820379 0.750000 Ga\n0.170299 0.678279 0.017962 Bi\n0.329701 0.178279 0.482038 Bi\n0.829701 0.321721 0.517962 Bi\n0.670299 0.821721 0.982038 Bi\n0.829701 0.321721 0.982038 Bi\n0.670299 0.821721 0.517962 Bi\n0.170299 0.678279 0.482038 Bi\n0.329701 0.178279 0.017962 Bi\n0.155744 0.939069 0.008718 O\n0.344256 0.439069 0.491282 O\n0.844256 0.060931 0.508718 O\n0.655744 0.560931 0.991282 O\n0.844256 0.060931 0.991282 O\n0.655744 0.560931 0.508718 O\n0.155744 0.939069 0.491282 O\n0.344256 0.439069 0.008718 O\n0.117267 0.901044 0.250000 O\n0.382733 0.401044 0.250000 O\n0.882733 0.098956 0.750000 O\n0.617267 0.598956 0.750000 O\n0.654537 0.579846 0.250000 O\n0.845463 0.079846 0.250000 O\n0.345463 0.420154 0.750000 O\n0.154537 0.920154 0.750000 O\n0.395417 0.720989 0.124394 O\n0.104583 0.220989 0.375606 O\n0.604583 0.279011 0.624394 O\n0.895417 0.779011 0.875606 O\n0.604583 0.279011 0.875606 O\n0.895417 0.779011 0.624394 O\n0.395417 0.720989 0.375606 O\n0.104583 0.220989 0.124394 O\n0.859209 0.797555 0.116936 O\n0.640791 0.297555 0.383064 O\n0.140791 0.202445 0.616936 O\n0.359209 0.702445 0.883064 O\n0.140791 0.202445 0.883064 O\n0.359209 0.702445 0.616936 O\n0.859209 0.797555 0.383064 O\n0.640791 0.297555 0.116936 O\n0.450534 0.045620 0.250000 O\n0.049466 0.545620 0.250000 O\n0.549466 0.954380 0.750000 O\n0.950534 0.454380 0.750000 O\n",
"nsites": 60,
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"elements": [
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],
"chemical_system": "Bi-Ga-O",
"density": 6.973860396390804,
"density_atomic": 0.07492007877202501,
"volume": 800.8534024980746,
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"formula_full": "Ga16 Bi8 O36",
"formula_reduced": "Ga4Bi2O9",
"formula_anonymous": "A2B4C9",
"energy": -381.74894707,
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"updated_at": "2021-11-28T01:35:06.493000Z",
"spacegroup": 62
},
{
"id": "mp-1211724",
"created_at": "2022-09-04T14:43:53.493049Z",
"structure_string": "Mn8 Tl8 Mo12 O48\n1.0\n11.159842 0.000000 0.000000\n0.000000 11.159842 0.000000\n0.000000 0.000000 11.159842\nMn Tl Mo O\n8 8 12 48\ndirect\n0.335572 0.335572 0.335572 Mn\n0.164428 0.664428 0.835572 Mn\n0.664428 0.835572 0.164428 Mn\n0.835572 0.164428 0.664428 Mn\n0.606005 0.606005 0.606005 Mn\n0.893995 0.393995 0.106005 Mn\n0.393995 0.106005 0.893995 Mn\n0.106005 0.893995 0.393995 Mn\n0.059292 0.059292 0.059292 Tl\n0.440708 0.940708 0.559292 Tl\n0.940708 0.559292 0.440708 Tl\n0.559292 0.440708 0.940708 Tl\n0.824225 0.824225 0.824225 Tl\n0.675775 0.175775 0.324225 Tl\n0.175775 0.324225 0.675775 Tl\n0.324225 0.675775 0.175775 Tl\n0.021831 0.210138 0.376959 Mo\n0.478169 0.789862 0.876959 Mo\n0.978169 0.710138 0.123041 Mo\n0.376959 0.021831 0.210138 Mo\n0.521831 0.289862 0.623041 Mo\n0.876959 0.478169 0.789862 Mo\n0.123041 0.978169 0.710138 Mo\n0.623041 0.521831 0.289862 Mo\n0.210138 0.376959 0.021831 Mo\n0.710138 0.123041 0.978169 Mo\n0.289862 0.623041 0.521831 Mo\n0.789862 0.876959 0.478169 Mo\n0.019246 0.057601 0.321817 O\n0.480754 0.942399 0.821817 O\n0.980754 0.557601 0.178183 O\n0.321817 0.019246 0.057601 O\n0.519246 0.442399 0.678183 O\n0.821817 0.480754 0.942399 O\n0.178183 0.980754 0.557601 O\n0.678183 0.519246 0.442399 O\n0.057601 0.321817 0.019246 O\n0.557601 0.178183 0.980754 O\n0.442399 0.678183 0.519246 O\n0.942399 0.821817 0.480754 O\n0.274986 0.486992 0.438596 O\n0.225014 0.513008 0.938596 O\n0.725014 0.986992 0.061404 O\n0.438596 0.274986 0.486992 O\n0.774986 0.013008 0.561404 O\n0.938596 0.225014 0.513008 O\n0.061404 0.725014 0.986992 O\n0.561404 0.774986 0.013008 O\n0.486992 0.438596 0.274986 O\n0.986992 0.061404 0.725014 O\n0.013008 0.561404 0.774986 O\n0.513008 0.938596 0.225014 O\n0.049328 0.805242 0.231425 O\n0.450672 0.194758 0.731425 O\n0.950672 0.305242 0.268575 O\n0.231425 0.049328 0.805242 O\n0.549328 0.694758 0.768575 O\n0.731425 0.450672 0.194758 O\n0.268575 0.950672 0.305242 O\n0.768575 0.549328 0.694758 O\n0.805242 0.231425 0.049328 O\n0.305242 0.268575 0.950672 O\n0.694758 0.768575 0.549328 O\n0.194758 0.731425 0.450672 O\n0.173185 0.256541 0.406238 O\n0.326815 0.743459 0.906238 O\n0.826815 0.756541 0.093762 O\n0.406238 0.173185 0.256541 O\n0.673185 0.243459 0.593762 O\n0.906238 0.326815 0.743459 O\n0.093762 0.826815 0.756541 O\n0.593762 0.673185 0.243459 O\n0.256541 0.406238 0.173185 O\n0.756541 0.093762 0.826815 O\n0.243459 0.593762 0.673185 O\n0.743459 0.906238 0.326815 O\n",
"nsites": 76,
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"elements": [
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"Tl",
"Mo",
"O"
],
"chemical_system": "Mn-Mo-O-Tl",
"density": 4.771595938504202,
"density_atomic": 0.05468137849865404,
"volume": 1389.8698622213906,
"volume_molar": 11.01314730049871,
"formula_full": "Mn8 Tl8 Mo12 O48",
"formula_reduced": "Mn2Tl2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -605.7483395300001,
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"updated_at": "2021-11-28T01:36:17.994000Z",
"spacegroup": 198
},
{
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