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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=11483",
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"results": [
{
"id": "mp-26191",
"created_at": "2022-09-04T14:42:06.932061Z",
"structure_string": "Li6 Ni4 P10 O32\n1.0\n6.867353 0.000000 0.000000\n0.000000 5.006526 0.000000\n0.000000 0.683971 18.127430\nLi Ni P O\n6 4 10 32\ndirect\n0.326975 0.738982 0.033554 Li\n0.984441 0.500000 0.250000 Li\n0.326975 0.261018 0.466446 Li\n0.673025 0.738982 0.533554 Li\n0.015559 0.500000 0.750000 Li\n0.673025 0.261018 0.966446 Li\n0.823169 0.733589 0.090194 Ni\n0.823169 0.266411 0.409806 Ni\n0.176831 0.733589 0.590194 Ni\n0.176831 0.266411 0.909806 Ni\n0.876272 0.773690 0.915177 P\n0.467579 0.737690 0.875515 P\n0.243067 0.000000 0.750000 P\n0.467579 0.262310 0.624485 P\n0.123728 0.226310 0.084823 P\n0.532421 0.262310 0.124485 P\n0.756933 0.000000 0.250000 P\n0.532421 0.737690 0.375515 P\n0.123728 0.773690 0.415177 P\n0.876272 0.226310 0.584823 P\n0.793459 0.621118 0.983339 O\n0.379058 0.919891 0.931407 O\n0.921824 0.065957 0.929345 O\n0.448758 0.440124 0.892263 O\n0.206541 0.378882 0.016661 O\n0.620942 0.080109 0.068593 O\n0.078176 0.934043 0.070655 O\n0.551242 0.559876 0.107737 O\n0.974481 0.384506 0.127935 O\n0.310193 0.198021 0.142675 O\n0.870188 0.823251 0.200199 O\n0.613124 0.196528 0.205896 O\n0.613124 0.803472 0.294104 O\n0.870188 0.176749 0.299801 O\n0.310193 0.801979 0.357325 O\n0.974481 0.615494 0.372065 O\n0.551242 0.440124 0.392263 O\n0.078176 0.065957 0.429345 O\n0.620942 0.919891 0.431407 O\n0.206541 0.621118 0.483339 O\n0.793459 0.378882 0.516661 O\n0.379058 0.080109 0.568593 O\n0.921824 0.934043 0.570655 O\n0.448758 0.559876 0.607737 O\n0.025519 0.384506 0.627935 O\n0.689807 0.198021 0.642675 O\n0.129812 0.823251 0.700199 O\n0.386876 0.196528 0.705896 O\n0.386876 0.803472 0.794104 O\n0.129812 0.176749 0.799801 O\n0.689807 0.801979 0.857325 O\n0.025519 0.615494 0.872065 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.925795320891832,
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"volume": 623.2497091330838,
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"formula_full": "Li6 Ni4 P10 O32",
"formula_reduced": "Li3Ni2P5O16",
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"energy": -376.60834741,
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"updated_at": "2021-11-28T01:35:41.553000Z",
"spacegroup": 13
},
{
"id": "mp-23288",
"created_at": "2022-09-04T14:44:16.364739Z",
"structure_string": "Al4 Br12\n1.0\n7.582053 0.000000 0.000000\n0.000000 7.907940 0.000000\n0.000000 1.579056 11.145471\nAl Br\n4 12\ndirect\n0.088612 0.191589 0.449235 Al\n0.588612 0.808411 0.050765 Al\n0.911388 0.808411 0.550765 Al\n0.411388 0.191589 0.949235 Al\n0.921063 0.390376 0.337986 Br\n0.421063 0.609624 0.162014 Br\n0.078937 0.609624 0.662014 Br\n0.578937 0.390376 0.837986 Br\n0.373799 0.246027 0.487031 Br\n0.873799 0.753973 0.012969 Br\n0.626201 0.753973 0.512969 Br\n0.126201 0.246027 0.987031 Br\n0.064549 0.922267 0.364968 Br\n0.564549 0.077733 0.135032 Br\n0.935451 0.077733 0.635032 Br\n0.435451 0.922267 0.864968 Br\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Al",
"Br"
],
"chemical_system": "Al-Br",
"density": 2.650775665089814,
"density_atomic": 0.02394260358562743,
"volume": 668.2648335540536,
"volume_molar": 25.15240557887801,
"formula_full": "Al4 Br12",
"formula_reduced": "AlBr3",
"formula_anonymous": "AB3",
"energy": -58.91446633,
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"updated_at": "2021-11-28T01:36:38.402000Z",
"spacegroup": 14
},
{
"id": "mp-559579",
"created_at": "2022-09-04T14:44:28.681701Z",
"structure_string": "K10 Yb2 Mo8 O32\n1.0\n6.157747 7.652497 0.000000\n-6.157747 7.652497 0.000000\n0.000000 4.589296 9.768622\nK Yb Mo O\n10 2 8 32\ndirect\n0.077543 0.330063 0.935877 K\n0.922457 0.669938 0.064123 K\n0.330062 0.077543 0.435877 K\n0.174200 0.387664 0.563473 K\n0.669938 0.922457 0.564123 K\n0.825800 0.612336 0.436527 K\n0.612336 0.825800 0.936527 K\n0.387413 0.612587 0.750000 K\n0.612587 0.387413 0.250000 K\n0.387664 0.174200 0.063473 K\n0.114663 0.885337 0.250000 Yb\n0.885337 0.114663 0.750000 Yb\n0.043833 0.772607 0.637966 Mo\n0.529275 0.265094 0.655189 Mo\n0.734906 0.470725 0.844811 Mo\n0.265094 0.529275 0.155189 Mo\n0.227393 0.956167 0.862034 Mo\n0.772607 0.043833 0.137966 Mo\n0.470725 0.734906 0.344811 Mo\n0.956167 0.227393 0.362034 Mo\n0.585122 0.070201 0.232453 O\n0.210710 0.844334 0.592478 O\n0.381437 0.574322 0.428188 O\n0.649808 0.122955 0.736237 O\n0.414878 0.929799 0.767547 O\n0.929799 0.414878 0.267547 O\n0.213807 0.997738 0.017498 O\n0.122955 0.649808 0.236237 O\n0.877045 0.350192 0.763763 O\n0.425678 0.618563 0.071812 O\n0.215182 0.476375 0.032196 O\n0.997738 0.213807 0.517498 O\n0.002262 0.786193 0.482502 O\n0.844334 0.210710 0.092478 O\n0.877956 0.900009 0.235584 O\n0.476375 0.215182 0.532196 O\n0.789290 0.155666 0.407522 O\n0.786193 0.002262 0.982502 O\n0.070201 0.585122 0.732453 O\n0.900009 0.877956 0.735584 O\n0.635006 0.694425 0.219176 O\n0.618563 0.425678 0.571812 O\n0.523625 0.784818 0.467804 O\n0.305575 0.364994 0.280824 O\n0.784818 0.523625 0.967804 O\n0.155666 0.789290 0.907522 O\n0.694425 0.635006 0.719176 O\n0.099991 0.122044 0.264416 O\n0.364994 0.305575 0.780824 O\n0.122044 0.099991 0.764416 O\n0.574322 0.381437 0.928188 O\n0.350192 0.877045 0.263763 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"K",
"Yb",
"Mo",
"O"
],
"chemical_system": "K-Mo-O-Yb",
"density": 3.6372466660690486,
"density_atomic": 0.05648264603841745,
"volume": 920.6367556617564,
"volume_molar": 10.661931021970815,
"formula_full": "K10 Yb2 Mo8 O32",
"formula_reduced": "K5Yb(MoO4)4",
"formula_anonymous": "AB4C5D16",
"energy": -375.87876322,
"energy_per_atom": -7.228437754230769,
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"updated_at": "2021-11-28T01:36:41.229000Z",
"spacegroup": 15
},
{
"id": "mp-559039",
"created_at": "2022-09-04T14:41:53.964358Z",
"structure_string": "P6 H18 Pb6 C6 O18\n1.0\n6.407075 -10.333517 0.000000\n6.407075 10.333517 0.000000\n-10.259123 0.000000 6.525534\nP H Pb C O\n6 18 6 6 18\ndirect\n0.728450 0.876285 0.386896 P\n0.876285 0.386896 0.728450 P\n0.613104 0.271550 0.123715 P\n0.123715 0.613104 0.271550 P\n0.271550 0.123715 0.613104 P\n0.386896 0.728450 0.876285 P\n0.139870 0.020024 0.322155 H\n0.629375 0.970166 0.948173 H\n0.029834 0.051827 0.370625 H\n0.716646 0.729164 0.472236 H\n0.322155 0.139870 0.020024 H\n0.970166 0.948173 0.629375 H\n0.948173 0.629375 0.970166 H\n0.051827 0.370625 0.029834 H\n0.020024 0.322155 0.139870 H\n0.270836 0.527764 0.283354 H\n0.283354 0.270836 0.527764 H\n0.677845 0.860130 0.979976 H\n0.472236 0.716646 0.729164 H\n0.860130 0.979976 0.677845 H\n0.729164 0.472236 0.716646 H\n0.979976 0.677845 0.860130 H\n0.527764 0.283354 0.270836 H\n0.370625 0.029834 0.051827 H\n0.416833 0.893285 0.256599 Pb\n0.256599 0.416833 0.893285 Pb\n0.893285 0.256599 0.416833 Pb\n0.106715 0.743401 0.583167 Pb\n0.743401 0.583167 0.106715 Pb\n0.583167 0.106715 0.743401 Pb\n0.115292 0.441249 0.171287 C\n0.558751 0.828713 0.884708 C\n0.171287 0.115292 0.441249 C\n0.441249 0.171287 0.115292 C\n0.884708 0.558751 0.828713 C\n0.828713 0.884708 0.558751 C\n0.299954 0.533967 0.793462 O\n0.793462 0.299954 0.533967 O\n0.489717 0.101319 0.906285 O\n0.203416 0.654873 0.714792 O\n0.906285 0.489717 0.101319 O\n0.345127 0.285208 0.796584 O\n0.101319 0.906285 0.489717 O\n0.654873 0.714792 0.203416 O\n0.285208 0.796584 0.345127 O\n0.093715 0.510283 0.898681 O\n0.206538 0.700046 0.466033 O\n0.714792 0.203416 0.654873 O\n0.510283 0.898681 0.093715 O\n0.466033 0.206538 0.700046 O\n0.533967 0.793462 0.299954 O\n0.700046 0.466033 0.206538 O\n0.796584 0.345127 0.285208 O\n0.898681 0.093715 0.510283 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
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"H",
"Pb",
"C",
"O"
],
"chemical_system": "C-H-O-P-Pb",
"density": 3.473046859505793,
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"volume": 864.0801302842001,
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"formula_full": "P6 H18 Pb6 C6 O18",
"formula_reduced": "PH3PbCO3",
"formula_anonymous": "ABCD3E3",
"energy": -333.94080113,
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"spacegroup": 148
},
{
"id": "mp-1412329",
"created_at": "2022-09-04T14:45:40.253329Z",
"structure_string": "Ca1 Ti2 F10\n1.0\n3.312812 4.558349 0.000000\n-3.312812 4.558349 0.000000\n0.000000 3.367510 7.030523\nCa Ti F\n1 2 10\ndirect\n0.542944 0.457056 0.000000 Ca\n0.008962 0.004239 0.743448 Ti\n0.995761 0.991038 0.256552 Ti\n0.796481 0.751767 0.864284 F\n0.248233 0.203519 0.135716 F\n0.209347 0.238093 0.632360 F\n0.761907 0.790653 0.367640 F\n0.932007 0.067993 0.000000 F\n0.054384 0.945616 0.500000 F\n0.737559 0.292651 0.258226 F\n0.707349 0.262441 0.741774 F\n0.262235 0.716394 0.191827 F\n0.283606 0.737765 0.808173 F\n",
"nsites": 13,
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"elements": [
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"Ti",
"F"
],
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"density": 2.5478443640423114,
"density_atomic": 0.06122395198533056,
"volume": 212.33519853659297,
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"formula_full": "Ca1 Ti2 F10",
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"formula_anonymous": "AB2C10",
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"spacegroup": 5
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{
"id": "mp-1002083",
"created_at": "2022-09-04T14:45:27.947959Z",
"structure_string": "Cs1 K1 I1 Cl1\n1.0\n4.991113 0.000000 0.000000\n0.000000 4.991113 0.000000\n0.000000 0.000000 7.509419\nCs K I Cl\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 I\n0.000000 0.000000 0.500000 Cl\n",
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"volume": 187.06870601813856,
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"formula_full": "Cs1 K1 I1 Cl1",
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"spacegroup": 123
},
{
"id": "mp-1279062",
"created_at": "2022-09-04T14:42:01.511982Z",
"structure_string": "Fe4 B8 O16\n1.0\n-4.548137 2.798458 1.543249\n-4.613620 -2.934418 -2.945737\n-0.102351 -5.723505 4.465842\nFe B O\n4 8 16\ndirect\n0.704645 0.286806 0.044002 Fe\n0.295353 0.713178 0.956022 Fe\n0.204656 0.786805 0.544140 Fe\n0.795355 0.213184 0.455871 Fe\n0.289282 0.088436 0.210218 B\n0.789251 0.588598 0.710214 B\n0.352807 0.267990 0.648210 B\n0.852764 0.767898 0.148186 B\n0.710718 0.911567 0.789780 B\n0.210746 0.411401 0.289780 B\n0.647192 0.732016 0.351785 B\n0.147234 0.232104 0.851813 B\n0.845103 0.860292 0.334110 O\n0.345067 0.360407 0.834093 O\n0.057571 0.235633 0.261096 O\n0.557485 0.735786 0.761078 O\n0.154896 0.139713 0.665888 O\n0.654934 0.639593 0.165903 O\n0.942430 0.764369 0.738902 O\n0.442516 0.264217 0.238919 O\n0.399377 0.883497 0.346051 O\n0.899395 0.383710 0.846083 O\n0.266466 0.448656 0.486927 O\n0.766421 0.948645 0.986977 O\n0.600623 0.116503 0.653947 O\n0.100598 0.616292 0.153915 O\n0.733538 0.551342 0.513080 O\n0.233576 0.051359 0.013009 O\n",
"nsites": 28,
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],
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"volume": 235.07301737984645,
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"formula_full": "Fe4 B8 O16",
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"formula_anonymous": "AB2C4",
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{
"id": "mp-567878",
"created_at": "2022-09-04T14:44:07.463351Z",
"structure_string": "Al4 Tl4 Br16\n1.0\n7.633555 0.000000 0.000000\n0.000000 9.306418 0.000000\n0.000000 3.469753 12.921253\nAl Tl Br\n4 4 16\ndirect\n0.784382 0.714769 0.545648 Al\n0.215618 0.285231 0.454352 Al\n0.784382 0.285231 0.954352 Al\n0.215618 0.714769 0.045648 Al\n0.098858 0.000000 0.250000 Tl\n0.370408 0.500000 0.750000 Tl\n0.629592 0.500000 0.250000 Tl\n0.901142 0.000000 0.750000 Tl\n0.579207 0.165908 0.873990 Br\n0.265737 0.539391 0.400810 Br\n0.936993 0.781868 0.088937 Br\n0.063007 0.781868 0.588937 Br\n0.265737 0.460609 0.099190 Br\n0.420793 0.834092 0.126010 Br\n0.579207 0.834092 0.626010 Br\n0.249970 0.203614 0.634216 Br\n0.063007 0.218132 0.911063 Br\n0.750030 0.203614 0.134216 Br\n0.420793 0.165908 0.373990 Br\n0.750030 0.796386 0.365784 Br\n0.734263 0.539391 0.900810 Br\n0.249970 0.796386 0.865784 Br\n0.936993 0.218132 0.411063 Br\n0.734263 0.460609 0.599190 Br\n",
"nsites": 24,
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"elements": [
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"Tl",
"Br"
],
"chemical_system": "Al-Br-Tl",
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"volume": 917.9394276756219,
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"formula_full": "Al4 Tl4 Br16",
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"formula_anonymous": "ABC4",
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"spacegroup": 13
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{
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}