HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=16",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=14",
"results": [
{
"id": "mp-1096728",
"created_at": "2022-09-04T14:41:17.070729Z",
"structure_string": "Mn1 Tc2 Mo1\n1.0\n-4.801099 5.267136 7.446003\n4.801099 -5.267136 7.446003\n4.801099 5.267136 -7.446003\nMn Tc Mo\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.267456 0.267456 Tc\n0.000000 0.732544 0.732544 Tc\n0.000000 0.500000 0.500000 Mo\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Tc",
"Mo"
],
"chemical_system": "Mn-Mo-Tc",
"density": 0.7647641453518497,
"density_atomic": 0.005310820214178164,
"volume": 753.1793279918044,
"volume_molar": 113.39379826722134,
"formula_full": "Mn1 Tc2 Mo1",
"formula_reduced": "MnTc2Mo",
"formula_anonymous": "ABC2",
"energy": -25.60514658,
"energy_per_atom": -6.401286645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.60514658,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0054196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.996000Z",
"spacegroup": 71
},
{
"id": "mp-30883",
"created_at": "2022-09-04T14:41:16.935572Z",
"structure_string": "V4 Zn5\n1.0\n-4.456015 4.456015 1.591476\n4.456015 -4.456015 1.591476\n4.456015 4.456015 -1.591476\nV Zn\n4 5\ndirect\n0.000000 0.344368 0.344368 V\n0.000000 0.655632 0.655632 V\n0.655632 0.000000 0.655632 V\n0.344368 0.000000 0.344368 V\n0.000000 0.000000 0.000000 Zn\n0.329715 0.329715 0.659430 Zn\n0.670285 0.670285 0.340570 Zn\n0.670285 0.329715 0.000000 Zn\n0.329715 0.670285 0.000000 Zn\n",
"nsites": 9,
"nelements": 2,
"elements": [
"V",
"Zn"
],
"chemical_system": "V-Zn",
"density": 6.973256469155729,
"density_atomic": 0.07120149888493973,
"volume": 126.40183340162304,
"volume_molar": 8.457884811851596,
"formula_full": "V4 Zn5",
"formula_reduced": "V4Zn5",
"formula_anonymous": "A4B5",
"energy": -43.05185655,
"energy_per_atom": -4.783539616666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.05185655,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0097842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.403000Z",
"spacegroup": 139
},
{
"id": "mp-1199870",
"created_at": "2022-09-04T14:41:17.072027Z",
"structure_string": "Ca4 Y6 Si6 O26\n1.0\n0.000000 0.000000 6.912220\n-4.691848 8.226141 0.000000\n-4.751960 -8.159997 0.000000\nCa Y Si O\n4 6 6 26\ndirect\n0.018045 0.664597 0.333497 Ca\n0.518045 0.335403 0.666503 Ca\n0.512993 0.665928 0.334597 Ca\n0.012993 0.334072 0.665403 Ca\n0.767341 0.240066 0.246904 Y\n0.267341 0.759934 0.753096 Y\n0.766613 0.752105 0.995711 Y\n0.266613 0.247895 0.004289 Y\n0.266526 0.993898 0.241004 Y\n0.766526 0.006102 0.758996 Y\n0.766018 0.976833 0.369055 Si\n0.266018 0.023167 0.630945 Si\n0.766148 0.389364 0.022235 Si\n0.266148 0.610636 0.977765 Si\n0.266990 0.368081 0.390626 Si\n0.766990 0.631919 0.609374 Si\n0.267151 0.700333 0.176359 O\n0.767151 0.299667 0.823641 O\n0.763455 0.524494 0.409311 O\n0.263455 0.475506 0.590689 O\n0.763183 0.883833 0.475672 O\n0.263183 0.116167 0.524328 O\n0.766835 0.174919 0.475758 O\n0.266835 0.825081 0.524242 O\n0.762749 0.588887 0.115652 O\n0.262749 0.411113 0.884348 O\n0.267425 0.474551 0.298576 O\n0.767425 0.525449 0.701424 O\n0.952156 0.909709 0.242663 O\n0.452156 0.090291 0.757337 O\n0.581419 0.912058 0.240934 O\n0.081419 0.087942 0.759066 O\n0.952300 0.330883 0.089555 O\n0.452300 0.669117 0.910445 O\n0.582296 0.324661 0.085825 O\n0.082296 0.675339 0.914175 O\n0.452727 0.242267 0.331889 O\n0.952727 0.757733 0.668111 O\n0.081437 0.240853 0.327963 O\n0.581437 0.759147 0.672037 O\n0.766893 0.998327 0.999359 O\n0.266893 0.001673 0.000641 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Y",
"density": 3.968629515995785,
"density_atomic": 0.07852841254320381,
"volume": 534.8382660466102,
"volume_molar": 7.668741242778609,
"formula_full": "Ca4 Y6 Si6 O26",
"formula_reduced": "Ca2Y3Si3O13",
"formula_anonymous": "A2B3C3D13",
"energy": -356.90262767,
"energy_per_atom": -8.497681611190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.04062767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9988245,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.302000Z",
"spacegroup": 11
},
{
"id": "mp-1177363",
"created_at": "2022-09-04T14:41:16.939826Z",
"structure_string": "Li4 Mn3 Sn3 Sb2 O16\n1.0\n3.125249 5.460491 0.000000\n-3.125249 5.460491 0.000000\n0.000000 0.202803 9.951998\nLi Mn Sn Sb O\n4 3 3 2 16\ndirect\n0.661982 0.661982 0.101656 Li\n0.992714 0.992714 0.019799 Li\n0.993967 0.993967 0.505417 Li\n0.326549 0.326549 0.591317 Li\n0.830615 0.830615 0.787687 Mn\n0.173832 0.661805 0.290412 Mn\n0.661805 0.173832 0.290412 Mn\n0.339752 0.831825 0.786960 Sn\n0.831825 0.339752 0.786960 Sn\n0.173334 0.173334 0.286206 Sn\n0.672606 0.672606 0.509085 Sb\n0.342938 0.342938 0.019385 Sb\n0.346022 0.833638 0.410559 O\n0.518999 0.518999 0.653736 O\n0.658858 0.658858 0.897877 O\n0.005556 0.005556 0.691749 O\n0.008880 0.008880 0.201378 O\n0.833638 0.346022 0.410559 O\n0.511511 0.956053 0.650796 O\n0.956053 0.511511 0.650796 O\n0.167318 0.167318 0.901225 O\n0.831774 0.831774 0.414148 O\n0.039208 0.474245 0.141449 O\n0.474245 0.039208 0.141449 O\n0.325675 0.325675 0.396522 O\n0.174776 0.664417 0.905142 O\n0.480946 0.480946 0.144303 O\n0.664417 0.174776 0.905142 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Sn",
"Sb",
"O"
],
"chemical_system": "Li-Mn-O-Sb-Sn",
"density": 5.124415498329515,
"density_atomic": 0.08243306255992239,
"volume": 339.669534656027,
"volume_molar": 7.305491962793902,
"formula_full": "Li4 Mn3 Sn3 Sb2 O16",
"formula_reduced": "Li4Mn3Sn3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -193.21329157,
"energy_per_atom": -6.900474698928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.21729157,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9398711,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.769000Z",
"spacegroup": 8
},
{
"id": "mp-1227959",
"created_at": "2022-09-04T14:41:21.011242Z",
"structure_string": "Ba1 Ca3\n1.0\n13.173930 -2.009545 0.000000\n13.173930 2.009545 0.000000\n12.867396 0.000000 3.467109\nBa Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.245744 0.245744 0.245744 Ca\n0.500000 0.500000 0.500000 Ca\n0.754256 0.754256 0.754256 Ca\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Ca"
],
"chemical_system": "Ba-Ca",
"density": 2.3297998969975833,
"density_atomic": 0.021789607785653177,
"volume": 183.5737494381932,
"volume_molar": 27.63767397394426,
"formula_full": "Ba1 Ca3",
"formula_reduced": "BaCa3",
"formula_anonymous": "AB3",
"energy": -7.78158857,
"energy_per_atom": -1.9453971425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.78158857,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.253000Z",
"spacegroup": 166
},
{
"id": "mp-865027",
"created_at": "2022-09-04T14:41:16.971500Z",
"structure_string": "Mn3 Ge1\n1.0\n0.000000 2.881892 2.881892\n2.881892 0.000000 2.881892\n2.881892 2.881892 0.000000\nMn Ge\n3 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mn",
"Ge"
],
"chemical_system": "Ge-Mn",
"density": 8.236936809178305,
"density_atomic": 0.08355970370992123,
"volume": 47.869963898939375,
"volume_molar": 7.206991519388284,
"formula_full": "Mn3 Ge1",
"formula_reduced": "Mn3Ge",
"formula_anonymous": "AB3",
"energy": -32.40951624,
"energy_per_atom": -8.10237906,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.40951624,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6534147,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.951000Z",
"spacegroup": 225
},
{
"id": "mp-1027848",
"created_at": "2022-09-04T14:41:16.974321Z",
"structure_string": "Sr1 Mg14 Zr1\n1.0\n6.618354 -0.000000 0.000000\n-3.309177 5.731662 -0.000000\n-0.000000 -0.000000 10.299883\nSr Mg Zr\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Sr\n0.168309 0.834154 0.125000 Mg\n0.176426 0.838212 0.625000 Mg\n0.665846 0.331691 0.125000 Mg\n0.661788 0.323574 0.625000 Mg\n0.665846 0.834154 0.125000 Mg\n0.661788 0.838212 0.625000 Mg\n0.336447 0.163553 0.363924 Mg\n0.336447 0.163553 0.886076 Mg\n0.336447 0.672894 0.363924 Mg\n0.336447 0.672894 0.886076 Mg\n0.827106 0.163553 0.363924 Mg\n0.827106 0.163553 0.886076 Mg\n0.833333 0.666667 0.376938 Mg\n0.833333 0.666667 0.873062 Mg\n0.166667 0.333333 0.125000 Zr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Zr"
],
"chemical_system": "Mg-Sr-Zr",
"density": 2.2062208414450453,
"density_atomic": 0.04095030366175945,
"volume": 390.71749338311383,
"volume_molar": 14.705973390921752,
"formula_full": "Sr1 Mg14 Zr1",
"formula_reduced": "SrMg14Zr",
"formula_anonymous": "ABC14",
"energy": -31.52668313,
"energy_per_atom": -1.970417695625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.52668313,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.118000Z",
"spacegroup": 187
},
{
"id": "mp-1227222",
"created_at": "2022-09-04T14:41:16.573226Z",
"structure_string": "Cr23 Ga26 Fe3\n1.0\n6.352924 3.660771 2.625724\n-6.335380 3.661315 2.582706\n0.036021 -7.321865 10.416596\nCr Ga Fe\n23 26 3\ndirect\n0.403480 0.750134 0.403791 Cr\n0.905699 0.249298 0.900783 Cr\n0.738959 0.398002 0.403672 Cr\n0.234860 0.900911 0.900809 Cr\n0.734966 0.728555 0.071438 Cr\n0.232550 0.228147 0.574524 Cr\n0.100413 0.759338 0.100225 Cr\n0.601750 0.260799 0.599792 Cr\n0.755793 0.095781 0.097146 Cr\n0.258801 0.598465 0.596575 Cr\n0.767109 0.767019 0.427954 Cr\n0.270592 0.269381 0.929844 Cr\n0.244275 0.243487 0.244317 Cr\n0.749149 0.746108 0.746019 Cr\n0.016844 0.019009 0.803274 Cr\n0.411019 0.195640 0.410705 Cr\n0.908291 0.694183 0.911484 Cr\n0.305953 0.087727 0.088444 Cr\n0.803886 0.586957 0.588142 Cr\n0.981274 0.979512 0.197763 Cr\n0.482234 0.481780 0.695996 Cr\n0.091423 0.305878 0.089805 Cr\n0.589465 0.803298 0.589663 Cr\n0.272816 0.918642 0.272724 Ga\n0.770819 0.419156 0.772473 Ga\n0.921034 0.274251 0.273348 Ga\n0.421812 0.773802 0.774043 Ga\n0.449985 0.450595 0.097938 Ga\n0.947245 0.948443 0.595118 Ga\n0.231173 0.576718 0.231874 Ga\n0.724646 0.076164 0.730606 Ga\n0.579225 0.233530 0.227157 Ga\n0.079204 0.726850 0.726450 Ga\n0.051412 0.058165 0.403156 Ga\n0.551054 0.558001 0.903295 Ga\n0.057821 0.666407 0.441957 Ga\n0.558301 0.165841 0.942498 Ga\n0.855113 0.633455 0.251391 Ga\n0.363226 0.136859 0.750711 Ga\n0.830927 0.442606 0.057726 Ga\n0.331064 0.943733 0.557275 Ga\n0.447195 0.830894 0.053916 Ga\n0.949544 0.331441 0.553608 Ga\n0.634511 0.858766 0.250402 Ga\n0.137762 0.364961 0.749833 Ga\n0.670205 0.056450 0.444051 Ga\n0.170014 0.557969 0.943732 Ga\n0.996639 0.001309 0.000128 Ga\n0.496787 0.500771 0.497592 Ga\n0.198654 0.413143 0.409879 Fe\n0.697173 0.911989 0.911274 Fe\n0.515855 0.519678 0.303679 Fe\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Cr",
"Ga",
"Fe"
],
"chemical_system": "Cr-Fe-Ga",
"density": 7.26679859417928,
"density_atomic": 0.07164462398833626,
"volume": 725.8046327169725,
"volume_molar": 8.405572427849442,
"formula_full": "Cr23 Ga26 Fe3",
"formula_reduced": "Cr23Ga26Fe3",
"formula_anonymous": "A3B23C26",
"energy": -326.52944823,
"energy_per_atom": -6.2794124659615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.52944823,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0536158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.358000Z",
"spacegroup": 1
},
{
"id": "mp-1211237",
"created_at": "2022-09-04T14:41:16.987107Z",
"structure_string": "La3 As6 Pd9\n1.0\n0.000000 -4.200237 0.000000\n-8.033803 2.100119 2.639805\n0.009882 0.000000 -10.139213\nLa As Pd\n3 6 9\ndirect\n0.844877 0.689753 0.299315 La\n0.155123 0.310247 0.700685 La\n0.000000 0.000000 0.000000 La\n0.800881 0.601761 0.869781 As\n0.199119 0.398239 0.130219 As\n0.537987 0.075974 0.784214 As\n0.462013 0.924026 0.215786 As\n0.635825 0.271649 0.452020 As\n0.364175 0.728351 0.547980 As\n0.956540 0.913080 0.667443 Pd\n0.043460 0.086920 0.332557 Pd\n0.779589 0.559178 0.608326 Pd\n0.220411 0.440822 0.391674 Pd\n0.376782 0.753564 0.799848 Pd\n0.623218 0.246436 0.200152 Pd\n0.500000 0.000000 0.500000 Pd\n0.680127 0.360254 0.968464 Pd\n0.319873 0.639746 0.031536 Pd\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"As",
"Pd"
],
"chemical_system": "As-La-Pd",
"density": 8.855641140631924,
"density_atomic": 0.05262745758611838,
"volume": 342.02678270264545,
"volume_molar": 11.442963495140354,
"formula_full": "La3 As6 Pd9",
"formula_reduced": "LaAs2Pd3",
"formula_anonymous": "AB2C3",
"energy": -105.09152514,
"energy_per_atom": -5.838418063333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.09152514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.288000Z",
"spacegroup": 12
},
{
"id": "mp-1040036",
"created_at": "2022-09-04T14:41:16.987796Z",
"structure_string": "Li1 Hf1 Mg30 O31\n1.0\n8.566948 0.000000 0.000000\n0.000000 8.566948 0.000000\n0.000000 0.000000 8.568461\nLi Hf Mg O\n1 1 30 31\ndirect\n0.000000 0.000000 0.993774 Li\n0.500000 0.500000 0.999905 Hf\n0.000000 0.500000 0.999621 Mg\n0.500000 0.000000 0.999621 Mg\n0.000000 0.000000 0.499964 Mg\n0.000000 0.500000 0.500756 Mg\n0.500000 0.000000 0.500756 Mg\n0.500000 0.500000 0.500165 Mg\n0.240435 0.240435 0.000255 Mg\n0.240435 0.759565 0.000255 Mg\n0.759565 0.240435 0.000255 Mg\n0.759565 0.759565 0.000255 Mg\n0.248172 0.248172 0.500128 Mg\n0.248172 0.751828 0.500128 Mg\n0.751828 0.248172 0.500128 Mg\n0.751828 0.751828 0.500128 Mg\n0.000000 0.248279 0.248654 Mg\n0.000000 0.751721 0.248654 Mg\n0.500000 0.244846 0.255063 Mg\n0.500000 0.755154 0.255063 Mg\n0.000000 0.246230 0.751896 Mg\n0.000000 0.753770 0.751896 Mg\n0.500000 0.244345 0.745138 Mg\n0.500000 0.755655 0.745138 Mg\n0.248279 0.000000 0.248654 Mg\n0.244846 0.500000 0.255063 Mg\n0.751721 0.000000 0.248654 Mg\n0.755154 0.500000 0.255063 Mg\n0.246230 0.000000 0.751896 Mg\n0.244345 0.500000 0.745138 Mg\n0.753770 0.000000 0.751896 Mg\n0.755655 0.500000 0.745138 Mg\n0.000000 0.500000 0.250882 O\n0.500000 0.000000 0.250882 O\n0.500000 0.500000 0.252694 O\n0.000000 0.000000 0.743962 O\n0.000000 0.500000 0.749664 O\n0.500000 0.000000 0.749664 O\n0.500000 0.500000 0.747360 O\n0.251839 0.251839 0.249380 O\n0.251839 0.748161 0.249380 O\n0.748161 0.251839 0.249380 O\n0.748161 0.748161 0.249380 O\n0.250781 0.250781 0.750928 O\n0.250781 0.749219 0.750928 O\n0.749219 0.250781 0.750928 O\n0.749219 0.749219 0.750928 O\n0.000000 0.257985 0.999803 O\n0.000000 0.742015 0.999803 O\n0.500000 0.251549 0.000034 O\n0.500000 0.748451 0.000034 O\n0.000000 0.252847 0.501151 O\n0.000000 0.747153 0.501151 O\n0.500000 0.250736 0.500152 O\n0.500000 0.749264 0.500152 O\n0.257985 0.000000 0.999803 O\n0.251549 0.500000 0.000034 O\n0.742015 0.000000 0.999803 O\n0.748451 0.500000 0.000034 O\n0.252847 0.000000 0.501151 O\n0.250736 0.500000 0.500152 O\n0.747153 0.000000 0.501151 O\n0.749264 0.500000 0.500152 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Li",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Li-Mg-O",
"density": 3.724657252282014,
"density_atomic": 0.10018102330078849,
"volume": 628.8616139490377,
"volume_molar": 6.0112589805744205,
"formula_full": "Li1 Hf1 Mg30 O31",
"formula_reduced": "LiHfMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -399.06211988,
"energy_per_atom": -6.334319363174603,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.76511988,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8340185,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.237000Z",
"spacegroup": 99
},
{
"id": "mp-1216337",
"created_at": "2022-09-04T14:41:16.989665Z",
"structure_string": "Y3 Mn3 Ga2 Ge1\n1.0\n3.513760 -6.086012 0.000000\n3.513760 6.086012 0.000000\n0.000000 0.000000 4.144456\nY Mn Ga Ge\n3 3 2 1\ndirect\n0.913095 0.665211 0.500000 Y\n0.752116 0.086905 0.500000 Y\n0.334789 0.247884 0.500000 Y\n0.562701 0.663080 0.000000 Mn\n0.100379 0.437299 0.000000 Mn\n0.336920 0.899621 0.000000 Mn\n0.000000 0.000000 0.000000 Ga\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.000000 Ge\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Y",
"Mn",
"Ga",
"Ge"
],
"chemical_system": "Ga-Ge-Mn-Y",
"density": 6.029407523330967,
"density_atomic": 0.05077384835332019,
"volume": 177.25660535659347,
"volume_molar": 11.860713645524175,
"formula_full": "Y3 Mn3 Ga2 Ge1",
"formula_reduced": "Y3Mn3Ga2Ge",
"formula_anonymous": "AB2C3D3",
"energy": -60.88268379,
"energy_per_atom": -6.764742643333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.88268379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.3159696,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.412000Z",
"spacegroup": 174
},
{
"id": "mp-1206657",
"created_at": "2022-09-04T14:41:17.511074Z",
"structure_string": "Nd2 P2 Os4 C2\n1.0\n1.972089 -5.534794 0.000000\n1.972089 5.534794 0.000000\n0.000000 0.000000 7.121230\nNd P Os C\n2 2 4 2\ndirect\n0.545701 0.454299 0.250000 Nd\n0.454299 0.545701 0.750000 Nd\n0.269393 0.730607 0.250000 P\n0.730607 0.269393 0.750000 P\n0.832581 0.167419 0.053310 Os\n0.167419 0.832581 0.946690 Os\n0.167419 0.832581 0.553310 Os\n0.832581 0.167419 0.446690 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Nd",
"P",
"Os",
"C"
],
"chemical_system": "C-Nd-Os-P",
"density": 12.127594014410827,
"density_atomic": 0.06432607006590417,
"volume": 155.45796579450092,
"volume_molar": 9.361897522777499,
"formula_full": "Nd2 P2 Os4 C2",
"formula_reduced": "NdPOs2C",
"formula_anonymous": "ABCD2",
"energy": -88.27997666,
"energy_per_atom": -8.827997666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.27997666,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.743000Z",
"spacegroup": 63
}
]
}