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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=1769",
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"results": [
{
"id": "mp-1217526",
"created_at": "2022-09-04T14:41:07.463841Z",
"structure_string": "Tb2 Ge2 Pd2\n1.0\n2.200970 5.217737 0.000000\n-2.200970 5.217737 0.000000\n0.000000 4.734245 5.239094\nTb Ge Pd\n2 2 2\ndirect\n0.542097 0.542097 0.698098 Tb\n0.457903 0.457903 0.301902 Tb\n0.839963 0.839963 0.107419 Ge\n0.160037 0.160037 0.892581 Ge\n0.178715 0.178715 0.272559 Pd\n0.821285 0.821285 0.727441 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tb",
"Ge",
"Pd"
],
"chemical_system": "Ge-Pd-Tb",
"density": 9.328127537140475,
"density_atomic": 0.0498618923056621,
"volume": 120.33237654156711,
"volume_molar": 12.077641825310653,
"formula_full": "Tb2 Ge2 Pd2",
"formula_reduced": "TbGePd",
"formula_anonymous": "ABC",
"energy": -34.308168,
"energy_per_atom": -5.718028,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.022000Z",
"spacegroup": 12
},
{
"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,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0003447,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.596000Z",
"spacegroup": 160
},
{
"id": "mp-1100456",
"created_at": "2022-09-04T14:41:06.010319Z",
"structure_string": "Mg6 Si6\n1.0\n4.462020 0.000000 0.000000\n-2.099578 4.827561 0.000000\n-0.388451 -0.501850 10.340627\nMg Si\n6 6\ndirect\n0.878809 0.733237 0.901755 Mg\n0.121191 0.266763 0.098245 Mg\n0.545075 0.104520 0.349388 Mg\n0.454925 0.895480 0.650612 Mg\n0.817705 0.659278 0.203875 Mg\n0.182295 0.340722 0.796125 Mg\n0.748664 0.489809 0.643000 Si\n0.871327 0.763188 0.459882 Si\n0.592047 0.137594 0.906788 Si\n0.407953 0.862406 0.093212 Si\n0.251336 0.510191 0.357000 Si\n0.128673 0.236812 0.540118 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3434016725063906,
"density_atomic": 0.05387348749841982,
"volume": 222.74407240392551,
"volume_molar": 11.17830131226726,
"formula_full": "Mg6 Si6",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
"energy": -41.0506712,
"energy_per_atom": -3.4208892666666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -41.4766712,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.446000Z",
"spacegroup": 2
},
{
"id": "mp-979934",
"created_at": "2022-09-04T14:41:06.042873Z",
"structure_string": "Y1 Er1 Hg2\n1.0\n0.000000 3.717803 3.717803\n3.717803 0.000000 3.717803\n3.717803 3.717803 0.000000\nY Er Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Er",
"Hg"
],
"chemical_system": "Er-Hg-Y",
"density": 10.620702552813405,
"density_atomic": 0.038919824664473544,
"volume": 102.77538592436788,
"volume_molar": 15.473196017496651,
"formula_full": "Y1 Er1 Hg2",
"formula_reduced": "YErHg2",
"formula_anonymous": "ABC2",
"energy": -13.61459044,
"energy_per_atom": -3.40364761,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.61459044,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.826000Z",
"spacegroup": 225
},
{
"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,
"nelements": 3,
"elements": [
"Na",
"Br",
"O"
],
"chemical_system": "Br-Na-O",
"density": 2.29247811688059,
"density_atomic": 0.045746721908796244,
"volume": 437.1897955852083,
"volume_molar": 13.164092439248755,
"formula_full": "Na4 Br4 O12",
"formula_reduced": "NaBrO3",
"formula_anonymous": "ABC3",
"energy": -77.2712179,
"energy_per_atom": -3.863560895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.2712179,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.020679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.405000Z",
"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,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"N"
],
"chemical_system": "Ba-Fe-N",
"density": 5.979119285037754,
"density_atomic": 0.06097735086324957,
"volume": 360.78969795421494,
"volume_molar": 9.87602884471894,
"formula_full": "Ba6 Fe6 N10",
"formula_reduced": "Ba3Fe3N5",
"formula_anonymous": "A3B3C5",
"energy": -157.9770453,
"energy_per_atom": -7.180774786363636,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -154.3670453,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.7508974,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.082000Z",
"spacegroup": 2
},
{
"id": "mp-1044003",
"created_at": "2022-09-04T14:41:01.746526Z",
"structure_string": "Mg4 Cu4 Bi4 O20\n1.0\n10.305409 0.000000 0.000000\n0.000000 5.391524 0.000000\n0.000000 2.696336 8.078754\nMg Cu Bi O\n4 4 4 20\ndirect\n0.100036 0.511259 0.843734 Mg\n0.899964 0.488741 0.156266 Mg\n0.600036 0.488741 0.656266 Mg\n0.399964 0.511259 0.343734 Mg\n0.380246 0.059986 0.070378 Cu\n0.619754 0.940014 0.929622 Cu\n0.880246 0.940014 0.429622 Cu\n0.119754 0.059986 0.570378 Cu\n0.906115 0.045611 0.833147 Bi\n0.093885 0.954389 0.166853 Bi\n0.593885 0.045611 0.333147 Bi\n0.406115 0.954389 0.666853 Bi\n0.971653 0.849303 0.649153 O\n0.036393 0.311623 0.688994 O\n0.780107 0.204122 0.275526 O\n0.463407 0.747752 0.490391 O\n0.725450 0.767003 0.494248 O\n0.774550 0.767003 0.994248 O\n0.463607 0.311623 0.188994 O\n0.536393 0.688377 0.811006 O\n0.536593 0.252248 0.509609 O\n0.471653 0.150697 0.850847 O\n0.274550 0.232997 0.505752 O\n0.028347 0.150697 0.350847 O\n0.528347 0.849303 0.149153 O\n0.225450 0.232997 0.005752 O\n0.963407 0.252248 0.009609 O\n0.036593 0.747752 0.990391 O\n0.219893 0.795878 0.724474 O\n0.963607 0.688377 0.311006 O\n0.280107 0.795878 0.224474 O\n0.719893 0.204122 0.775526 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Cu-Mg-O",
"density": 5.576112865588273,
"density_atomic": 0.07129003351514719,
"volume": 448.87059834529146,
"volume_molar": 8.4473810195649,
"formula_full": "Mg4 Cu4 Bi4 O20",
"formula_reduced": "MgCuBiO5",
"formula_anonymous": "ABCD5",
"energy": -185.6666417,
"energy_per_atom": -5.802082553125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -171.9266417,
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"total_magnetization": 0.0015285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.585000Z",
"spacegroup": 14
},
{
"id": "mp-3284",
"created_at": "2022-09-04T14:41:05.967320Z",
"structure_string": "Ce2 Si4 Pt2\n1.0\n2.134651 -8.330524 0.000000\n2.134651 8.330524 0.000000\n0.000000 0.000000 4.247021\nCe Si Pt\n2 4 2\ndirect\n0.396417 0.603583 0.250000 Ce\n0.603583 0.396417 0.750000 Ce\n0.034473 0.965527 0.250000 Si\n0.965527 0.034473 0.750000 Si\n0.250742 0.749258 0.750000 Si\n0.749258 0.250742 0.250000 Si\n0.821020 0.178980 0.750000 Pt\n0.178980 0.821020 0.250000 Pt\n",
"nsites": 8,
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"elements": [
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"Si",
"Pt"
],
"chemical_system": "Ce-Pt-Si",
"density": 8.605064498996002,
"density_atomic": 0.05296346400703272,
"volume": 151.04752209820953,
"volume_molar": 11.370367994057855,
"formula_full": "Ce2 Si4 Pt2",
"formula_reduced": "CeSi2Pt",
"formula_anonymous": "ABC2",
"energy": -53.41343659,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:08.424000Z",
"spacegroup": 63
},
{
"id": "mp-581595",
"created_at": "2022-09-04T14:41:05.966086Z",
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"nsites": 142,
"nelements": 2,
"elements": [
"Pu",
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],
"chemical_system": "Pu-Zn",
"density": 9.134784490121662,
"density_atomic": 0.056071402507679106,
"volume": 2532.485253611282,
"volume_molar": 10.740128640754534,
"formula_full": "Pu26 Zn116",
"formula_reduced": "Pu13Zn58",
"formula_anonymous": "A13B58",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.28431979,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.947000Z",
"spacegroup": 194
},
{
"id": "mp-1226516",
"created_at": "2022-09-04T14:41:01.694586Z",
"structure_string": "Ce1 Ni1 Sb1\n1.0\n0.000000 0.000000 -4.105468\n-2.167049 -3.753286 0.000000\n-2.167012 3.753265 0.000000\nCe Ni Sb\n1 1 1\ndirect\n0.000000 0.999992 0.999995 Ce\n0.500000 0.333294 0.666688 Ni\n0.500000 0.666614 0.333317 Sb\n",
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"elements": [
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],
"chemical_system": "Ce-Ni-Sb",
"density": 7.97082046195398,
"density_atomic": 0.044921383149324305,
"volume": 66.78333990802608,
"volume_molar": 13.40595577830195,
"formula_full": "Ce1 Ni1 Sb1",
"formula_reduced": "CeNiSb",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:08.812000Z",
"spacegroup": 187
},
{
"id": "mp-499",
"created_at": "2022-09-04T14:41:23.246494Z",
"structure_string": "Ag2 O2\n1.0\n2.262632 -2.400142 0.000000\n2.262632 2.400142 0.000000\n0.000000 0.000000 5.609099\nAg O\n2 2\ndirect\n0.500000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n",
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"elements": [
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"O"
],
"chemical_system": "Ag-O",
"density": 6.75247295516384,
"density_atomic": 0.06565775493856754,
"volume": 60.92197340196275,
"volume_molar": 9.172017480089893,
"formula_full": "Ag2 O2",
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"total_magnetization": 7.5e-05,
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"updated_at": "2021-11-28T01:35:21.020000Z",
"spacegroup": 66
},
{
"id": "mp-865894",
"created_at": "2022-09-04T14:41:01.745211Z",
"structure_string": "Yb1 Pm1 Au2\n1.0\n0.000000 3.644715 3.644715\n3.644715 0.000000 3.644715\n3.644715 3.644715 0.000000\nYb Pm Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Pm\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
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"elements": [
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"Pm",
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],
"chemical_system": "Au-Pm-Yb",
"density": 12.209334374702905,
"density_atomic": 0.04130848555456406,
"volume": 96.83240492359447,
"volume_molar": 14.578459314480074,
"formula_full": "Yb1 Pm1 Au2",
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"energy": -16.40836658,
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"total_magnetization": 0.0100879,
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"updated_at": "2021-11-28T01:35:10.498000Z",
"spacegroup": 225
}
]
}