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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=10157",
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"results": [
{
"id": "mp-1048628",
"created_at": "2022-09-04T14:41:00.673088Z",
"structure_string": "Sr3 Mg1 Mn2 S2 O5\n1.0\n-1.966864 1.966864 13.855762\n1.966864 -1.966864 13.855762\n1.966864 1.966864 -13.855762\nSr Mg Mn S O\n3 1 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.638185 0.638185 0.000000 Sr\n0.361815 0.361815 0.000000 Sr\n0.750000 0.250000 0.500000 Mg\n0.071757 0.071757 0.000000 Mn\n0.928243 0.928243 0.000000 Mn\n0.193919 0.193919 0.000000 S\n0.806081 0.806081 0.000000 S\n0.079520 0.579520 0.500000 O\n0.580300 0.080300 0.500000 O\n0.919700 0.419700 0.500000 O\n0.420480 0.920480 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 13,
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"elements": [
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"S",
"O"
],
"chemical_system": "Mg-Mn-O-S-Sr",
"density": 4.191236899249753,
"density_atomic": 0.0606323335636134,
"volume": 214.40705372754354,
"volume_molar": 9.932226596031922,
"formula_full": "Sr3 Mg1 Mn2 S2 O5",
"formula_reduced": "Sr3MgMn2S2O5",
"formula_anonymous": "AB2C2D3E5",
"energy": -89.03715131,
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"updated_at": "2021-11-28T01:35:08.436000Z",
"spacegroup": 119
},
{
"id": "mp-755696",
"created_at": "2022-09-04T14:41:01.703759Z",
"structure_string": "Li2 Co3 Ni1 O8\n1.0\n2.906210 2.905340 4.169261\n5.972637 0.047378 0.054046\n-2.860713 2.813233 -4.137032\nLi Co Ni O\n2 3 1 8\ndirect\n0.500006 0.499985 0.999903 Li\n0.999928 0.500047 0.499919 Li\n0.500051 0.999973 0.500031 Co\n0.499972 0.000029 0.999962 Co\n0.999961 0.000052 0.500037 Co\n0.000046 0.999956 0.000054 Ni\n0.776803 0.211056 0.232945 O\n0.223201 0.788939 0.767116 O\n0.277478 0.213192 0.732930 O\n0.722465 0.786894 0.267010 O\n0.249282 0.203403 0.241081 O\n0.752068 0.202921 0.743521 O\n0.248032 0.797023 0.256566 O\n0.750707 0.796529 0.758924 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.445941027413898,
"density_atomic": 0.09932876854539341,
"volume": 140.94607438530738,
"volume_molar": 6.062836425126797,
"formula_full": "Li2 Co3 Ni1 O8",
"formula_reduced": "Li2Co3NiO8",
"formula_anonymous": "AB2C3D8",
"energy": -89.19444701,
"energy_per_atom": -6.3710319292857145,
"energy_above_hull": null,
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"energy_uncorrected": -76.24344701,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.9993393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.564000Z",
"spacegroup": 12
},
{
"id": "mp-2728",
"created_at": "2022-09-04T14:41:01.817563Z",
"structure_string": "Mn1 Ir1\n1.0\n2.662949 0.000000 0.000000\n0.000000 2.662949 0.000000\n0.000000 0.000000 3.664448\nMn Ir\n1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mn",
"Ir"
],
"chemical_system": "Ir-Mn",
"density": 15.79371569526229,
"density_atomic": 0.07696543606719371,
"volume": 25.98569048909078,
"volume_molar": 7.824474293554895,
"formula_full": "Mn1 Ir1",
"formula_reduced": "MnIr",
"formula_anonymous": "AB",
"energy": -18.31591343,
"energy_per_atom": -9.157956715,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -18.31591343,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.2296382,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.912000Z",
"spacegroup": 123
},
{
"id": "mp-22451",
"created_at": "2022-09-04T14:41:00.564993Z",
"structure_string": "Mo4 P4 Ru4\n1.0\n3.901803 0.000000 0.000000\n0.000000 6.044816 0.000000\n0.000000 0.000000 6.978545\nMo P Ru\n4 4 4\ndirect\n0.250000 0.026153 0.168585 Mo\n0.250000 0.526153 0.331415 Mo\n0.750000 0.973847 0.831415 Mo\n0.750000 0.473847 0.668585 Mo\n0.250000 0.756022 0.617046 P\n0.250000 0.256022 0.882954 P\n0.750000 0.243978 0.382954 P\n0.750000 0.743978 0.117046 P\n0.250000 0.140926 0.568458 Ru\n0.250000 0.640926 0.931542 Ru\n0.750000 0.859074 0.431542 Ru\n0.750000 0.359074 0.068458 Ru\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mo",
"P",
"Ru"
],
"chemical_system": "Mo-P-Ru",
"density": 9.200251450554282,
"density_atomic": 0.07290678353019579,
"volume": 164.59373763252032,
"volume_molar": 8.260055468646222,
"formula_full": "Mo4 P4 Ru4",
"formula_reduced": "MoPRu",
"formula_anonymous": "ABC",
"energy": -108.42754301,
"energy_per_atom": -9.035628584166666,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -108.42754301,
"band_gap": 0.0,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:35:08.487000Z",
"spacegroup": 62
},
{
"id": "mp-849420",
"created_at": "2022-09-04T14:41:01.682135Z",
"structure_string": "Li2 Mn3 Cu1 O8\n1.0\n5.926846 0.052834 0.037360\n3.009179 5.106382 0.037360\n3.009179 1.737351 4.801891\nLi Mn Cu O\n2 3 1 8\ndirect\n0.119720 0.119720 0.119720 Li\n0.497211 0.497211 0.497211 Li\n0.005564 0.499419 0.499419 Mn\n0.499419 0.005564 0.499419 Mn\n0.499419 0.499419 0.005564 Mn\n0.884084 0.884084 0.884084 Cu\n0.262857 0.262857 0.262857 O\n0.250474 0.250474 0.710384 O\n0.250474 0.710384 0.250474 O\n0.710384 0.250474 0.250474 O\n0.289511 0.745792 0.745792 O\n0.745792 0.289511 0.745792 O\n0.745792 0.745792 0.289511 O\n0.739299 0.739299 0.739299 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.2751286726370346,
"density_atomic": 0.09735268135419392,
"volume": 143.80703032784916,
"volume_molar": 6.185901277942119,
"formula_full": "Li2 Mn3 Cu1 O8",
"formula_reduced": "Li2Mn3CuO8",
"formula_anonymous": "AB2C3D8",
"energy": -100.63908655,
"energy_per_atom": -7.1885061821428575,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -90.13908655,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.596000Z",
"spacegroup": 160
},
{
"id": "mp-758897",
"created_at": "2022-09-04T14:41:00.556784Z",
"structure_string": "Li12 Cu12 P12 O48\n1.0\n7.577950 0.000000 0.000000\n0.000000 8.576758 0.000000\n0.000000 8.373551 15.123818\nLi Cu P O\n12 12 12 48\ndirect\n0.975557 0.289942 0.932627 Li\n0.029482 0.644364 0.588250 Li\n0.905708 0.003588 0.246422 Li\n0.405708 0.996412 0.253578 Li\n0.529482 0.355636 0.911750 Li\n0.475557 0.710058 0.567373 Li\n0.524443 0.289942 0.432627 Li\n0.470518 0.644364 0.088250 Li\n0.594292 0.003588 0.746422 Li\n0.094292 0.996412 0.753578 Li\n0.970518 0.355636 0.411750 Li\n0.024443 0.710058 0.067373 Li\n0.672870 0.653163 0.405664 Cu\n0.818070 0.320546 0.759611 Cu\n0.676784 0.015372 0.079681 Cu\n0.176784 0.984628 0.420319 Cu\n0.318070 0.679454 0.740389 Cu\n0.172870 0.346837 0.094336 Cu\n0.827130 0.653163 0.905664 Cu\n0.681930 0.320546 0.259611 Cu\n0.823216 0.015372 0.579681 Cu\n0.323216 0.984628 0.920319 Cu\n0.181930 0.679454 0.240389 Cu\n0.327130 0.346837 0.594336 Cu\n0.268057 0.644282 0.409875 P\n0.223478 0.311580 0.770064 P\n0.271901 0.031516 0.075844 P\n0.771901 0.968484 0.424156 P\n0.723478 0.688420 0.729936 P\n0.768057 0.355718 0.090125 P\n0.231943 0.644282 0.909875 P\n0.276522 0.311580 0.270064 P\n0.228099 0.031516 0.575844 P\n0.728099 0.968484 0.924156 P\n0.776522 0.688420 0.229936 P\n0.731943 0.355718 0.590125 P\n0.559334 0.437945 0.604686 O\n0.882599 0.414845 0.630950 O\n0.766514 0.103429 0.958382 O\n0.047025 0.261814 0.823257 O\n0.371875 0.246783 0.840576 O\n0.766741 0.789214 0.284502 O\n0.235173 0.579364 0.509746 O\n0.286331 0.923455 0.178025 O\n0.447562 0.135283 0.037206 O\n0.232379 0.513272 0.702631 O\n0.282811 0.850484 0.362687 O\n0.126072 0.175431 0.045440 O\n0.626072 0.824569 0.454560 O\n0.782811 0.149516 0.137313 O\n0.732379 0.486728 0.797369 O\n0.947562 0.864717 0.462794 O\n0.786331 0.076545 0.321975 O\n0.735173 0.420636 0.990254 O\n0.871875 0.753217 0.659424 O\n0.266741 0.210786 0.215498 O\n0.547025 0.738186 0.676743 O\n0.266514 0.896571 0.541618 O\n0.382599 0.585155 0.869050 O\n0.059334 0.562055 0.895314 O\n0.940666 0.437945 0.104686 O\n0.617401 0.414845 0.130950 O\n0.733486 0.103429 0.458382 O\n0.452975 0.261814 0.323257 O\n0.733259 0.789214 0.784502 O\n0.128125 0.246783 0.340576 O\n0.264827 0.579364 0.009746 O\n0.213669 0.923455 0.678025 O\n0.052438 0.135283 0.537206 O\n0.267621 0.513272 0.202631 O\n0.217189 0.850484 0.862687 O\n0.373928 0.175431 0.545440 O\n0.873928 0.824569 0.954560 O\n0.717189 0.149516 0.637313 O\n0.767621 0.486728 0.297369 O\n0.552438 0.864717 0.962794 O\n0.713669 0.076545 0.821975 O\n0.764827 0.420636 0.490254 O\n0.233259 0.210786 0.715498 O\n0.628125 0.753217 0.159424 O\n0.952975 0.738186 0.176743 O\n0.233486 0.896571 0.041618 O\n0.117401 0.585155 0.369050 O\n0.440666 0.562055 0.395314 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
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"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.3541519253765832,
"density_atomic": 0.0854560769942606,
"volume": 982.9611065066983,
"volume_molar": 7.047059696415107,
"formula_full": "Li12 Cu12 P12 O48",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -554.53455817,
"energy_per_atom": -6.60160188297619,
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"updated_at": "2021-11-28T01:35:10.190000Z",
"spacegroup": 14
},
{
"id": "mp-1023371",
"created_at": "2022-09-04T14:41:00.712965Z",
"structure_string": "Sn4 S1 F6\n1.0\n5.112537 0.000000 0.000000\n0.000000 7.230219 0.000000\n0.000000 3.615109 6.261553\nSn S F\n4 1 6\ndirect\n0.995247 0.508520 0.500886 Sn\n0.992366 0.494361 0.995247 Sn\n0.500886 0.997119 0.992366 Sn\n0.490579 0.000000 0.490579 Sn\n0.920238 0.000000 0.920238 S\n0.697579 0.256580 0.389479 F\n0.132900 0.308099 0.697579 F\n0.389479 0.435321 0.132900 F\n0.416499 0.869224 0.670921 F\n0.801697 0.745579 0.416499 F\n0.670921 0.385197 0.801697 F\n",
"nsites": 11,
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"elements": [
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"S",
"F"
],
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"density": 4.454485772211019,
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"volume": 231.45681736970243,
"volume_molar": 12.671504855108736,
"formula_full": "Sn4 S1 F6",
"formula_reduced": "Sn4SF6",
"formula_anonymous": "AB4C6",
"energy": -25.17905871,
"energy_per_atom": -2.289005337272727,
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"updated_at": "2021-11-28T01:35:08.866000Z",
"spacegroup": 1
},
{
"id": "mp-1205551",
"created_at": "2022-09-04T14:41:00.682720Z",
"structure_string": "Pr2 Si2 Ru4 C2\n1.0\n1.976922 -5.582924 0.000000\n1.976922 5.582924 0.000000\n0.000000 0.000000 7.253217\nPr Si Ru C\n2 2 4 2\ndirect\n0.549838 0.450162 0.250000 Pr\n0.450162 0.549838 0.750000 Pr\n0.271270 0.728730 0.250000 Si\n0.728730 0.271270 0.750000 Si\n0.835315 0.164685 0.059305 Ru\n0.164685 0.835315 0.940695 Ru\n0.164685 0.835315 0.559305 Ru\n0.835315 0.164685 0.440695 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
"Pr",
"Si",
"Ru",
"C"
],
"chemical_system": "C-Pr-Ru-Si",
"density": 7.947472526610267,
"density_atomic": 0.06245800142429474,
"volume": 160.10758865092708,
"volume_molar": 9.641904356000614,
"formula_full": "Pr2 Si2 Ru4 C2",
"formula_reduced": "PrSiRu2C",
"formula_anonymous": "ABCD2",
"energy": -81.33190052,
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"updated_at": "2021-11-28T01:35:10.508000Z",
"spacegroup": 63
},
{
"id": "mp-1180213",
"created_at": "2022-09-04T14:41:01.700635Z",
"structure_string": "Na4 Br4 O12\n1.0\n7.124209 0.000000 0.000000\n1.501023 7.537815 0.000000\n0.585274 0.254650 8.141190\nNa Br O\n4 4 12\ndirect\n0.521831 0.397972 0.036026 Na\n0.534088 0.036863 0.513056 Na\n0.053450 0.612314 0.534130 Na\n0.067972 0.017321 0.974927 Na\n0.197199 0.642809 0.870123 Br\n0.350156 0.362329 0.370227 Br\n0.864102 0.183868 0.674604 Br\n0.721993 0.885030 0.165504 Br\n0.112181 0.995366 0.350506 O\n0.990629 0.356658 0.148369 O\n0.803086 0.226651 0.888540 O\n0.353188 0.156432 0.996795 O\n0.213542 0.888565 0.442244 O\n0.710680 0.563773 0.553489 O\n0.333309 0.019668 0.762567 O\n0.560787 0.553657 0.700054 O\n0.792656 0.856155 0.373692 O\n0.541906 0.700576 0.581660 O\n0.437859 0.101927 0.851942 O\n0.839385 0.442066 0.211544 O\n",
"nsites": 20,
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"elements": [
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"Br",
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],
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"density": 2.29247811688059,
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"volume": 437.1897955852083,
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"formula_full": "Na4 Br4 O12",
"formula_reduced": "NaBrO3",
"formula_anonymous": "ABC3",
"energy": -77.2712179,
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"spacegroup": 1
},
{
"id": "mp-1247465",
"created_at": "2022-09-04T14:41:01.706382Z",
"structure_string": "Ba6 Fe6 N10\n1.0\n5.856493 -0.484881 -0.206923\n-1.299943 7.770151 0.234324\n-2.043793 -2.782535 8.039428\nBa Fe N\n6 6 10\ndirect\n0.761799 0.430345 0.615349 Ba\n0.238201 0.569655 0.384651 Ba\n0.663524 0.859266 0.887087 Ba\n0.336476 0.140734 0.112913 Ba\n0.720491 0.726870 0.241864 Ba\n0.279509 0.273130 0.758136 Ba\n0.895043 0.336977 0.984338 Fe\n0.104957 0.663023 0.015662 Fe\n0.668409 0.992615 0.595469 Fe\n0.331591 0.007385 0.404531 Fe\n0.088007 0.839170 0.678078 Fe\n0.911993 0.160830 0.321922 Fe\n0.818450 0.167431 0.791682 N\n0.181550 0.832569 0.208318 N\n0.756527 0.775617 0.576251 N\n0.243473 0.224383 0.423749 N\n0.767611 0.523444 0.944662 N\n0.232389 0.476556 0.055338 N\n0.329954 0.927461 0.590495 N\n0.670046 0.072539 0.409505 N\n0.147921 0.763865 0.853341 N\n0.852079 0.236135 0.146659 N\n",
"nsites": 22,
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"elements": [
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"N"
],
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"density": 5.979119285037754,
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"volume": 360.78969795421494,
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"formula_full": "Ba6 Fe6 N10",
"formula_reduced": "Ba3Fe3N5",
"formula_anonymous": "A3B3C5",
"energy": -157.9770453,
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{
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],
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{
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]
}