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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10396",
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"results": [
{
"id": "mp-23945",
"created_at": "2022-09-04T14:48:07.739532Z",
"structure_string": "K2 Li4 H6 O6\n1.0\n5.528519 0.000000 0.000000\n0.000000 5.677722 0.000000\n0.000000 0.817767 7.321481\nK Li H O\n2 4 6 6\ndirect\n0.250000 0.767063 0.486950 K\n0.750000 0.232937 0.513050 K\n0.549355 0.609042 0.847573 Li\n0.950645 0.609042 0.847573 Li\n0.450645 0.390958 0.152427 Li\n0.049355 0.390958 0.152427 Li\n0.250000 0.213609 0.828078 H\n0.750000 0.786391 0.171922 H\n0.250000 0.090025 0.800998 H\n0.750000 0.909975 0.199002 H\n0.750000 0.230163 0.984413 H\n0.250000 0.769837 0.015587 H\n0.750000 0.854698 0.744022 O\n0.250000 0.145302 0.255978 O\n0.750000 0.646057 0.627758 O\n0.750000 0.388595 0.023400 O\n0.250000 0.353943 0.372242 O\n0.250000 0.611405 0.976600 O\n",
"nsites": 18,
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"elements": [
"K",
"Li",
"H",
"O"
],
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"density": 1.5029351790322123,
"density_atomic": 0.07832323821212853,
"volume": 229.81685143366124,
"volume_molar": 7.688830157519531,
"formula_full": "K2 Li4 H6 O6",
"formula_reduced": "KLi2(HO)3",
"formula_anonymous": "AB2C3D3",
"energy": -82.1062131,
"energy_per_atom": -4.561456283333333,
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"energy_uncorrected": -77.9842131,
"band_gap": 2.796,
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"total_magnetization": 0.0001464,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.385000Z",
"spacegroup": 11
},
{
"id": "mp-1212841",
"created_at": "2022-09-04T14:48:10.575900Z",
"structure_string": "Dy6 Sb2 O14\n1.0\n3.755591 -5.286149 0.000000\n3.755591 5.286149 0.000000\n0.000000 0.000000 7.510771\nDy Sb O\n6 2 14\ndirect\n0.999958 0.467958 0.748300 Dy\n0.000042 0.532042 0.248300 Dy\n0.532042 0.000042 0.751700 Dy\n0.467958 0.999958 0.251700 Dy\n0.513899 0.513899 0.500000 Dy\n0.486101 0.486101 0.000000 Dy\n0.999278 0.999278 0.500000 Sb\n0.000722 0.000722 0.000000 Sb\n0.638140 0.361860 0.750000 O\n0.361860 0.638140 0.250000 O\n0.929267 0.070733 0.750000 O\n0.070733 0.929267 0.250000 O\n0.920855 0.674516 0.528385 O\n0.079145 0.325484 0.028385 O\n0.325484 0.079145 0.971615 O\n0.674516 0.920855 0.471615 O\n0.370762 0.629238 0.750000 O\n0.629238 0.370762 0.250000 O\n0.937943 0.683244 0.967119 O\n0.062057 0.316756 0.467119 O\n0.316756 0.062057 0.532881 O\n0.683244 0.937943 0.032881 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Dy",
"Sb",
"O"
],
"chemical_system": "Dy-O-Sb",
"density": 8.032231284385208,
"density_atomic": 0.07377181600615942,
"volume": 298.21686913825135,
"volume_molar": 8.163199831622952,
"formula_full": "Dy6 Sb2 O14",
"formula_reduced": "Dy3SbO7",
"formula_anonymous": "AB3C7",
"energy": -180.61436489,
"energy_per_atom": -8.209743858636363,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -170.99636489,
"band_gap": 2.7960000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.438000Z",
"spacegroup": 20
},
{
"id": "mp-26792",
"created_at": "2022-09-04T14:40:23.236834Z",
"structure_string": "Fe4 P4 O16\n1.0\n5.286754 0.000000 0.000000\n0.000000 7.403885 0.000000\n0.000000 0.000000 10.343083\nFe P O\n4 4 16\ndirect\n0.994729 0.974147 0.328388 Fe\n0.494729 0.474147 0.171612 Fe\n0.494729 0.025853 0.671612 Fe\n0.994729 0.525853 0.828388 Fe\n0.995780 0.792132 0.597293 P\n0.995780 0.707868 0.097293 P\n0.495780 0.292132 0.902707 P\n0.495780 0.207868 0.402707 P\n0.831295 0.554253 0.154923 O\n0.925964 0.609043 0.658983 O\n0.953864 0.718498 0.949314 O\n0.276290 0.834671 0.627872 O\n0.331295 0.054253 0.345077 O\n0.425964 0.390957 0.341017 O\n0.776290 0.165329 0.372128 O\n0.331295 0.445747 0.845077 O\n0.776290 0.334671 0.872128 O\n0.925964 0.890957 0.158983 O\n0.425964 0.109043 0.841017 O\n0.453864 0.218498 0.550686 O\n0.953864 0.781502 0.449314 O\n0.276290 0.665329 0.127872 O\n0.453864 0.281502 0.050686 O\n0.831295 0.945747 0.654923 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.4743365616629345,
"density_atomic": 0.05928058283396868,
"volume": 404.8543191152236,
"volume_molar": 10.158707070857647,
"formula_full": "Fe4 P4 O16",
"formula_reduced": "FePO4",
"formula_anonymous": "ABC4",
"energy": -190.0967008,
"energy_per_atom": -7.920695866666667,
"energy_above_hull": null,
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"energy_uncorrected": -170.0807008,
"band_gap": 2.7961,
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"is_magnetic": true,
"total_magnetization": 20.0005583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.974000Z",
"spacegroup": 33
},
{
"id": "mp-738597",
"created_at": "2022-09-04T14:47:56.379607Z",
"structure_string": "H96 Ru4 C28 S12 N4 Cl12 O16\n1.0\n15.117410 0.000000 0.000000\n0.000000 8.318741 0.000000\n0.000000 7.923959 14.848271\nH Ru C S N Cl O\n96 4 28 12 4 12 16\ndirect\n0.452884 0.672846 0.525638 H\n0.047116 0.672846 0.025638 H\n0.547116 0.327154 0.474362 H\n0.952884 0.327154 0.974362 H\n0.422457 0.806866 0.581757 H\n0.077543 0.806866 0.081757 H\n0.577543 0.193134 0.418243 H\n0.922457 0.193134 0.918243 H\n0.359303 0.608740 0.601371 H\n0.140697 0.608740 0.101371 H\n0.640697 0.391260 0.398629 H\n0.859303 0.391260 0.898629 H\n0.451628 0.004351 0.372478 H\n0.048372 0.004351 0.872478 H\n0.548372 0.995649 0.627522 H\n0.951628 0.995649 0.127522 H\n0.358338 0.154862 0.342898 H\n0.141662 0.154862 0.842898 H\n0.641662 0.845138 0.657102 H\n0.858338 0.845138 0.157102 H\n0.419729 0.104104 0.444197 H\n0.080271 0.104104 0.944197 H\n0.580271 0.895896 0.555803 H\n0.919729 0.895896 0.055803 H\n0.120294 0.934874 0.206706 H\n0.379706 0.934874 0.706706 H\n0.879706 0.065126 0.793294 H\n0.620294 0.065126 0.293294 H\n0.069523 0.723412 0.281940 H\n0.430477 0.723412 0.781940 H\n0.930477 0.276588 0.718060 H\n0.569523 0.276588 0.218060 H\n0.017112 0.936088 0.263201 H\n0.482888 0.936088 0.763201 H\n0.982888 0.063912 0.736799 H\n0.517112 0.063912 0.236799 H\n0.189832 0.164981 0.261152 H\n0.310168 0.164981 0.761152 H\n0.810168 0.835019 0.738848 H\n0.689832 0.835019 0.238848 H\n0.077607 0.154238 0.302981 H\n0.422393 0.154238 0.802981 H\n0.922393 0.845762 0.697019 H\n0.577607 0.845762 0.197019 H\n0.171806 0.123879 0.375144 H\n0.328194 0.123879 0.875144 H\n0.828194 0.876121 0.624856 H\n0.671806 0.876121 0.124856 H\n0.084456 0.466452 0.474948 H\n0.415544 0.466452 0.974948 H\n0.915544 0.533548 0.525052 H\n0.584456 0.533548 0.025052 H\n0.149537 0.322193 0.444117 H\n0.350463 0.322193 0.944117 H\n0.850463 0.677807 0.555883 H\n0.649537 0.677807 0.055883 H\n0.124646 0.249764 0.561864 H\n0.375354 0.249764 0.061864 H\n0.875354 0.750236 0.438136 H\n0.624646 0.750236 0.938136 H\n0.323268 0.274513 0.475686 H\n0.176732 0.274513 0.975686 H\n0.676732 0.725487 0.524314 H\n0.823268 0.725487 0.024314 H\n0.375278 0.330908 0.555269 H\n0.124722 0.330908 0.055269 H\n0.624722 0.669092 0.444731 H\n0.875278 0.669092 0.944731 H\n0.283124 0.169484 0.591120 H\n0.216876 0.169484 0.091120 H\n0.716876 0.830516 0.408880 H\n0.783124 0.830516 0.908880 H\n0.359468 0.768248 0.182069 H\n0.140532 0.768248 0.682069 H\n0.640532 0.231752 0.817931 H\n0.859468 0.231752 0.317931 H\n0.334030 0.715815 0.099184 H\n0.165970 0.715815 0.599184 H\n0.665970 0.284185 0.900816 H\n0.834030 0.284185 0.400816 H\n0.433354 0.879142 0.018042 H\n0.066646 0.879142 0.518042 H\n0.566646 0.120858 0.981958 H\n0.933354 0.120858 0.481958 H\n0.391252 0.454750 0.226823 H\n0.108748 0.454750 0.726823 H\n0.608748 0.545250 0.773177 H\n0.891252 0.545250 0.273177 H\n0.462546 0.525438 0.130557 H\n0.037454 0.525438 0.630557 H\n0.537454 0.474562 0.869443 H\n0.962546 0.474562 0.369443 H\n0.490462 0.578825 0.220513 H\n0.009538 0.578825 0.720513 H\n0.509538 0.421175 0.779487 H\n0.990462 0.421175 0.279487 H\n0.277395 0.728760 0.378345 Ru\n0.222605 0.728760 0.878345 Ru\n0.722605 0.271240 0.621655 Ru\n0.777395 0.271240 0.121655 Ru\n0.437316 0.559134 0.181984 C\n0.062684 0.559134 0.681984 C\n0.562684 0.440866 0.818016 C\n0.937316 0.440866 0.318016 C\n0.398948 0.722189 0.552068 C\n0.101052 0.722189 0.052068 C\n0.601052 0.277811 0.447932 C\n0.898948 0.277811 0.947932 C\n0.396976 0.051996 0.398756 C\n0.103024 0.051996 0.898756 C\n0.603024 0.948004 0.601244 C\n0.896976 0.948004 0.101244 C\n0.079660 0.864857 0.267597 C\n0.420340 0.864857 0.767597 C\n0.920340 0.135143 0.732403 C\n0.579660 0.135143 0.232403 C\n0.145716 0.104070 0.319663 C\n0.354284 0.104070 0.819663 C\n0.854284 0.895930 0.680337 C\n0.645716 0.895930 0.180337 C\n0.137742 0.365649 0.495326 C\n0.362258 0.365649 0.995326 C\n0.862258 0.634351 0.504674 C\n0.637742 0.634351 0.004674 C\n0.313081 0.291134 0.535827 C\n0.186919 0.291134 0.035827 C\n0.686919 0.708866 0.464173 C\n0.813081 0.708866 0.964173 C\n0.324556 0.861121 0.461579 S\n0.175444 0.861121 0.961579 S\n0.675444 0.138879 0.538421 S\n0.824556 0.138879 0.038421 S\n0.141842 0.861135 0.360126 S\n0.358158 0.861135 0.860126 S\n0.858158 0.138865 0.639874 S\n0.641842 0.138865 0.139874 S\n0.236264 0.476014 0.506067 S\n0.263736 0.476014 0.006067 S\n0.763736 0.523986 0.493933 S\n0.736264 0.523986 0.993933 S\n0.385960 0.730476 0.135833 N\n0.114040 0.730476 0.635833 N\n0.614040 0.269524 0.864167 N\n0.885960 0.269524 0.364167 N\n0.235418 0.569896 0.292697 Cl\n0.264582 0.569896 0.792697 Cl\n0.764582 0.430104 0.707303 Cl\n0.735418 0.430104 0.207303 Cl\n0.428657 0.622010 0.380463 Cl\n0.071343 0.622010 0.880463 Cl\n0.571343 0.377990 0.619537 Cl\n0.928657 0.377990 0.119537 Cl\n0.322531 0.982987 0.233643 Cl\n0.177469 0.982987 0.733643 Cl\n0.677469 0.017013 0.766357 Cl\n0.822531 0.017013 0.266357 Cl\n0.439460 0.880374 0.076749 O\n0.060540 0.880374 0.576749 O\n0.560540 0.119626 0.923251 O\n0.939460 0.119626 0.423251 O\n0.255794 0.927772 0.502855 O\n0.244206 0.927772 0.002855 O\n0.744206 0.072228 0.497145 O\n0.755794 0.072228 0.997145 O\n0.079393 0.788401 0.439395 O\n0.420607 0.788401 0.939395 O\n0.920607 0.211599 0.560605 O\n0.579393 0.211599 0.060605 O\n0.223126 0.497499 0.588670 O\n0.276874 0.497499 0.088670 O\n0.776874 0.502501 0.411330 O\n0.723126 0.502501 0.911330 O\n",
"nsites": 172,
"nelements": 7,
"elements": [
"H",
"Ru",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Ru-S",
"density": 1.7426096568180711,
"density_atomic": 0.09211228732714885,
"volume": 1867.2861676870477,
"volume_molar": 6.537825663379283,
"formula_full": "H96 Ru4 C28 S12 N4 Cl12 O16",
"formula_reduced": "H24RuC7S3NCl3O4",
"formula_anonymous": "ABC3D3E4F7G24",
"energy": -884.01117489,
"energy_per_atom": -5.139599854011628,
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"energy_uncorrected": -864.2071748900001,
"band_gap": 2.7961,
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"is_magnetic": false,
"total_magnetization": 5.87e-05,
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"updated_at": "2021-11-28T01:38:17.299000Z",
"spacegroup": 14
},
{
"id": "mp-625821",
"created_at": "2022-09-04T14:43:09.893131Z",
"structure_string": "Sr2 H8 O12\n1.0\n3.006297 4.120636 0.000000\n-3.006297 4.120636 0.000000\n0.000000 1.671844 8.366406\nSr H O\n2 8 12\ndirect\n0.833490 0.166510 0.750000 Sr\n0.166510 0.833490 0.250000 Sr\n0.686174 0.723143 0.553017 H\n0.276857 0.313826 0.946983 H\n0.313826 0.276857 0.446983 H\n0.723143 0.686174 0.053017 H\n0.387499 0.792198 0.869384 H\n0.792198 0.387499 0.369384 H\n0.207802 0.612501 0.630616 H\n0.612501 0.207802 0.130616 H\n0.844217 0.816042 0.542246 O\n0.183958 0.155783 0.957754 O\n0.155783 0.183958 0.457754 O\n0.816042 0.844217 0.042246 O\n0.994860 0.653600 0.678474 O\n0.346400 0.005140 0.821526 O\n0.005140 0.346400 0.321526 O\n0.653600 0.994860 0.178474 O\n0.452354 0.510984 0.919858 O\n0.489016 0.547646 0.580142 O\n0.547646 0.489016 0.080142 O\n0.510984 0.452354 0.419858 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 3.006480115926782,
"density_atomic": 0.10613475294487278,
"volume": 207.2836595891166,
"volume_molar": 5.6740517058799265,
"formula_full": "Sr2 H8 O12",
"formula_reduced": "Sr(H2O3)2",
"formula_anonymous": "AB4C6",
"energy": -116.39015968,
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"updated_at": "2021-11-28T01:36:03.585000Z",
"spacegroup": 15
},
{
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"band_gap": 2.7968,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014294,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.618000Z",
"spacegroup": 14
}
]
}