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=is_magnetic&page=1746",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=1744",
"results": [
{
"id": "mp-6331",
"created_at": "2022-09-04T14:44:26.508245Z",
"structure_string": "Na8 Y8 B8 O28\n1.0\n6.295989 0.000000 0.000000\n0.000000 10.356981 0.000000\n0.000000 4.970735 9.451601\nNa Y B O\n8 8 8 28\ndirect\n0.769766 0.451138 0.611380 Na\n0.269766 0.048862 0.388620 Na\n0.230234 0.548862 0.388620 Na\n0.730234 0.951138 0.611380 Na\n0.442870 0.239785 0.523543 Na\n0.942870 0.260215 0.476457 Na\n0.557130 0.760215 0.476457 Na\n0.057130 0.739785 0.523543 Na\n0.959082 0.317178 0.984587 Y\n0.459082 0.182822 0.015413 Y\n0.040918 0.682822 0.015413 Y\n0.540918 0.817178 0.984587 Y\n0.582031 0.414234 0.182782 Y\n0.082031 0.085766 0.817218 Y\n0.417969 0.585766 0.817218 Y\n0.917969 0.914234 0.182782 Y\n0.153206 0.351657 0.207607 B\n0.653206 0.148343 0.792393 B\n0.846794 0.648343 0.792393 B\n0.346794 0.851657 0.207607 B\n0.753022 0.581157 0.314936 B\n0.253022 0.918843 0.685064 B\n0.246978 0.418843 0.685064 B\n0.746978 0.081157 0.314936 B\n0.648119 0.164922 0.366868 O\n0.148119 0.335078 0.633132 O\n0.351881 0.835078 0.633132 O\n0.851881 0.664922 0.366868 O\n0.756213 0.229355 0.849468 O\n0.256213 0.270645 0.150532 O\n0.243787 0.770645 0.150532 O\n0.743787 0.729355 0.849468 O\n0.876034 0.902250 0.974898 O\n0.376034 0.597750 0.025102 O\n0.123966 0.097750 0.025102 O\n0.623966 0.402250 0.974898 O\n0.252908 0.866906 0.315176 O\n0.752908 0.633094 0.684824 O\n0.747092 0.133094 0.684824 O\n0.247092 0.366906 0.315176 O\n0.736950 0.632507 0.166715 O\n0.236950 0.867493 0.833285 O\n0.263050 0.367493 0.833285 O\n0.763050 0.132507 0.166715 O\n0.541576 0.913631 0.148768 O\n0.041576 0.586369 0.851232 O\n0.458424 0.086369 0.851232 O\n0.958424 0.413631 0.148768 O\n0.831481 0.944669 0.397722 O\n0.331481 0.555331 0.602278 O\n0.168519 0.055331 0.602278 O\n0.668519 0.444669 0.397722 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Na",
"Y",
"B",
"O"
],
"chemical_system": "B-Na-O-Y",
"density": 3.8518742485119426,
"density_atomic": 0.08437248179448131,
"volume": 616.3146904539822,
"volume_molar": 7.137565035326364,
"formula_full": "Na8 Y8 B8 O28",
"formula_reduced": "Na2Y2B2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -418.34190284,
"energy_per_atom": -8.045036593076922,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.10590284,
"band_gap": 4.1828,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.21e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.297000Z",
"spacegroup": 14
},
{
"id": "mp-707290",
"created_at": "2022-09-04T14:44:26.822579Z",
"structure_string": "Nb20 Pb28 O78\n1.0\n9.505797 0.000000 0.000000\n0.000000 12.929455 0.000000\n0.000000 2.912492 16.958893\nNb Pb O\n20 28 78\ndirect\n0.778714 0.229715 0.914798 Nb\n0.969595 0.525209 0.823037 Nb\n0.573257 0.496808 0.817065 Nb\n0.545726 0.984396 0.016277 Nb\n0.797965 0.499625 0.658063 Nb\n0.299837 0.994441 0.841309 Nb\n0.054877 0.496765 0.489805 Nb\n0.081088 0.006053 0.681808 Nb\n0.480533 0.985715 0.675249 Nb\n0.804814 0.717902 0.419528 Nb\n0.304814 0.282098 0.580472 Nb\n0.980533 0.014285 0.324751 Nb\n0.581088 0.993947 0.318192 Nb\n0.554877 0.503235 0.510195 Nb\n0.799837 0.005559 0.158691 Nb\n0.297965 0.500375 0.341937 Nb\n0.045726 0.015604 0.983723 Nb\n0.073257 0.503192 0.182935 Nb\n0.469595 0.474791 0.176963 Nb\n0.278714 0.770285 0.085202 Nb\n0.242345 0.283298 0.874440 Pb\n0.753064 0.488670 0.015410 Pb\n0.535983 0.270462 0.759050 Pb\n0.950439 0.744785 0.934203 Pb\n0.545241 0.734608 0.933658 Pb\n0.287552 0.518207 0.686723 Pb\n0.783198 0.759107 0.729923 Pb\n0.282701 0.740178 0.775460 Pb\n0.751507 0.979792 0.825071 Pb\n0.075392 0.770170 0.573583 Pb\n0.463944 0.755628 0.575767 Pb\n0.025915 0.237767 0.749885 Pb\n0.266667 0.780062 0.376872 Pb\n0.775234 0.991168 0.513032 Pb\n0.275234 0.008832 0.486968 Pb\n0.766667 0.219938 0.623128 Pb\n0.525915 0.762233 0.250115 Pb\n0.963944 0.244372 0.424233 Pb\n0.575392 0.229830 0.426417 Pb\n0.251507 0.020208 0.174929 Pb\n0.782701 0.259822 0.224540 Pb\n0.283198 0.240893 0.270077 Pb\n0.787552 0.481793 0.313277 Pb\n0.045241 0.265392 0.066342 Pb\n0.450439 0.255215 0.065797 Pb\n0.035983 0.729538 0.240950 Pb\n0.253064 0.511330 0.984590 Pb\n0.742345 0.716702 0.125560 Pb\n0.647566 0.131418 0.964144 O\n0.978698 0.156923 0.942268 O\n0.409265 0.399915 0.814426 O\n0.856995 0.328582 0.974063 O\n0.421188 0.445133 0.076071 O\n0.076133 0.458608 0.083413 O\n0.658956 0.343605 0.863179 O\n0.124443 0.436497 0.851407 O\n0.763557 0.559903 0.782668 O\n0.752204 0.684049 0.006989 O\n0.768953 0.794024 0.853598 O\n0.265175 0.856335 0.875279 O\n0.005550 0.510905 0.592147 O\n0.421144 0.560498 0.569742 O\n0.729979 0.948960 0.066069 O\n0.043918 0.654442 0.776386 O\n0.465226 0.605362 0.757345 O\n0.932210 0.430278 0.738009 O\n0.620650 0.438148 0.704094 O\n0.128964 0.064349 0.784321 O\n0.440155 0.066492 0.765879 O\n0.932115 0.924623 0.722357 O\n0.556288 0.860379 0.726466 O\n0.231119 0.550208 0.440587 O\n0.920032 0.942343 0.929832 O\n0.501697 0.969723 0.910375 O\n0.782617 0.639223 0.625228 O\n0.260115 0.709078 0.648152 O\n0.269866 0.815903 0.494878 O\n0.271457 0.935126 0.718513 O\n0.643899 0.069443 0.650836 O\n0.643570 0.648122 0.472578 O\n0.979150 0.652549 0.452468 O\n0.290045 0.298838 0.684080 O\n0.811264 0.187831 0.811230 O\n0.608598 0.047093 0.416192 O\n0.947172 0.056204 0.425606 O\n0.498415 0.857354 0.358050 O\n0.824066 0.861964 0.418966 O\n0.324066 0.138036 0.581034 O\n0.998415 0.142646 0.641950 O\n0.447172 0.943796 0.574394 O\n0.108598 0.952907 0.583808 O\n0.311264 0.812169 0.188770 O\n0.790045 0.701162 0.315920 O\n0.479150 0.347451 0.547532 O\n0.143570 0.351878 0.527422 O\n0.143899 0.930557 0.349164 O\n0.771457 0.064874 0.281487 O\n0.769866 0.184097 0.505122 O\n0.760115 0.290922 0.351848 O\n0.282617 0.360777 0.374772 O\n0.001697 0.030277 0.089625 O\n0.420032 0.057657 0.070168 O\n0.731119 0.449792 0.559413 O\n0.056288 0.139621 0.273534 O\n0.432115 0.075377 0.277643 O\n0.940155 0.933508 0.234121 O\n0.628964 0.935651 0.215679 O\n0.120650 0.561852 0.295906 O\n0.432210 0.569722 0.261991 O\n0.965226 0.394638 0.242655 O\n0.543918 0.345558 0.223614 O\n0.229979 0.051040 0.933931 O\n0.921144 0.439502 0.430258 O\n0.505550 0.489095 0.407853 O\n0.765175 0.143665 0.124721 O\n0.268953 0.205976 0.146402 O\n0.252204 0.315951 0.993011 O\n0.263557 0.440097 0.217332 O\n0.624443 0.563503 0.148593 O\n0.158956 0.656395 0.136821 O\n0.576133 0.541392 0.916587 O\n0.921188 0.554867 0.923929 O\n0.356995 0.671418 0.025937 O\n0.909265 0.600085 0.185574 O\n0.478698 0.843077 0.057732 O\n0.147566 0.868582 0.035856 O\n",
"nsites": 126,
"nelements": 3,
"elements": [
"Nb",
"Pb",
"O"
],
"chemical_system": "Nb-O-Pb",
"density": 7.096553626273506,
"density_atomic": 0.06045111150309308,
"volume": 2084.328920793342,
"volume_molar": 9.962001707266984,
"formula_full": "Nb20 Pb28 O78",
"formula_reduced": "Nb10Pb14O39",
"formula_anonymous": "A10B14C39",
"energy": -983.72723354,
"energy_per_atom": -7.8073589963492065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -930.14123354,
"band_gap": 2.1847,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0091812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.425000Z",
"spacegroup": 4
},
{
"id": "mp-1038896",
"created_at": "2022-09-04T14:44:26.826465Z",
"structure_string": "Mg2 Bi4\n1.0\n1.781397 6.660722 0.000000\n-1.781397 6.660722 0.000000\n0.000000 2.447953 7.542695\nMg Bi\n2 4\ndirect\n0.800537 0.800537 0.643833 Mg\n0.199463 0.199463 0.356167 Mg\n0.156538 0.156538 0.966330 Bi\n0.556693 0.556693 0.655560 Bi\n0.443307 0.443307 0.344440 Bi\n0.843462 0.843462 0.033670 Bi\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg",
"density": 8.205855847321612,
"density_atomic": 0.03352066946115925,
"volume": 178.99403849771744,
"volume_molar": 17.965454917235224,
"formula_full": "Mg2 Bi4",
"formula_reduced": "MgBi2",
"formula_anonymous": "AB2",
"energy": -18.8515578,
"energy_per_atom": -3.1419262999999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.8515578,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.661000Z",
"spacegroup": 12
},
{
"id": "mp-21538",
"created_at": "2022-09-04T14:44:26.924695Z",
"structure_string": "Ba20 Ge12\n1.0\n8.603318 0.000000 0.000000\n0.000000 8.603318 0.000000\n0.000000 0.000000 16.825463\nBa Ge\n20 12\ndirect\n0.667368 0.693605 0.891635 Ba\n0.806395 0.167368 0.891635 Ba\n0.193605 0.832632 0.891635 Ba\n0.167368 0.806395 0.608365 Ba\n0.832632 0.193605 0.608365 Ba\n0.332632 0.306395 0.891635 Ba\n0.693605 0.667368 0.608365 Ba\n0.306395 0.332632 0.608365 Ba\n0.193605 0.167368 0.391635 Ba\n0.806395 0.832632 0.391635 Ba\n0.167368 0.193605 0.108365 Ba\n0.667368 0.306395 0.391635 Ba\n0.332632 0.693605 0.391635 Ba\n0.306395 0.667368 0.108365 Ba\n0.693605 0.332632 0.108365 Ba\n0.832632 0.806395 0.108365 Ba\n0.500000 0.000000 0.722032 Ba\n0.000000 0.500000 0.777968 Ba\n0.000000 0.500000 0.277968 Ba\n0.500000 0.000000 0.222032 Ba\n0.607619 0.392381 0.750000 Ge\n0.107619 0.107619 0.750000 Ge\n0.892381 0.892381 0.750000 Ge\n0.392381 0.607619 0.750000 Ge\n0.892381 0.107619 0.250000 Ge\n0.392381 0.392381 0.250000 Ge\n0.607619 0.607619 0.250000 Ge\n0.107619 0.892381 0.250000 Ge\n0.500000 0.000000 0.510183 Ge\n0.000000 0.500000 0.989817 Ge\n0.000000 0.500000 0.489817 Ge\n0.500000 0.000000 0.010183 Ge\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Ba",
"Ge"
],
"chemical_system": "Ba-Ge",
"density": 4.824419807510796,
"density_atomic": 0.02569514086038092,
"volume": 1245.3716511568332,
"volume_molar": 23.43688556806271,
"formula_full": "Ba20 Ge12",
"formula_reduced": "Ba5Ge3",
"formula_anonymous": "A3B5",
"energy": -109.89354283,
"energy_per_atom": -3.4341732134375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.89354283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6066203,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.047000Z",
"spacegroup": 130
},
{
"id": "mp-1232357",
"created_at": "2022-09-04T14:44:26.788350Z",
"structure_string": "Nd6 Mg6 Se18\n1.0\n7.035993 0.000000 0.000000\n-3.517997 6.093349 0.000000\n0.000000 0.000000 19.649052\nNd Mg Se\n6 6 18\ndirect\n0.000000 0.000000 0.352471 Nd\n0.000000 0.000000 0.647529 Nd\n0.666667 0.333333 0.685804 Nd\n0.666667 0.333333 0.980862 Nd\n0.333333 0.666667 0.019138 Nd\n0.333333 0.666667 0.314196 Nd\n0.000000 0.000000 0.162489 Mg\n0.000000 0.000000 0.837511 Mg\n0.666667 0.333333 0.495822 Mg\n0.666667 0.333333 0.170844 Mg\n0.333333 0.666667 0.829156 Mg\n0.333333 0.666667 0.504178 Mg\n0.994234 0.373300 0.582634 Se\n0.005766 0.626700 0.417366 Se\n0.626700 0.620933 0.582634 Se\n0.373300 0.379067 0.417366 Se\n0.379067 0.005766 0.582634 Se\n0.620933 0.994234 0.417366 Se\n0.660901 0.706633 0.915967 Se\n0.672433 0.960033 0.750699 Se\n0.293367 0.954266 0.915967 Se\n0.039967 0.712400 0.750699 Se\n0.045734 0.339099 0.915967 Se\n0.287600 0.327567 0.750699 Se\n0.327567 0.039967 0.249301 Se\n0.339099 0.293367 0.084033 Se\n0.960033 0.287600 0.249301 Se\n0.706633 0.045734 0.084033 Se\n0.712400 0.672433 0.249301 Se\n0.954266 0.660901 0.084033 Se\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"Se"
],
"chemical_system": "Mg-Nd-Se",
"density": 4.795014906767494,
"density_atomic": 0.0356121505534056,
"volume": 842.4091085151018,
"volume_molar": 16.910354096613524,
"formula_full": "Nd6 Mg6 Se18",
"formula_reduced": "NdMgSe3",
"formula_anonymous": "ABC3",
"energy": -145.34899596,
"energy_per_atom": -4.844966532,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.85299596,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.3346116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.494000Z",
"spacegroup": 148
},
{
"id": "mp-1236316",
"created_at": "2022-09-04T14:44:26.809990Z",
"structure_string": "Li1 Nd2 O6\n1.0\n4.436476 -0.716281 -1.874277\n-3.993740 4.613076 4.742509\n0.326966 -2.408724 7.312051\nLi Nd O\n1 2 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.510408 0.907972 0.341031 Nd\n0.489592 0.092028 0.658969 Nd\n0.012196 0.616818 0.611806 O\n0.483404 0.901091 0.007759 O\n0.987804 0.383182 0.388194 O\n0.970409 0.092856 0.615499 O\n0.029591 0.907144 0.384501 O\n0.516596 0.098909 0.992241 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Li",
"Nd",
"O"
],
"chemical_system": "Li-Nd-O",
"density": 3.985212760982625,
"density_atomic": 0.055182371204362854,
"volume": 163.0955648257543,
"volume_molar": 10.913160541248862,
"formula_full": "Li1 Nd2 O6",
"formula_reduced": "LiNd2O6",
"formula_anonymous": "AB2C6",
"energy": -58.18340907,
"energy_per_atom": -6.46482323,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.21740907,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0127438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.461000Z",
"spacegroup": 12
},
{
"id": "mp-1101810",
"created_at": "2022-09-04T14:44:27.083065Z",
"structure_string": "Ge8 W4\n1.0\n3.493381 0.000000 0.000000\n0.000000 6.434183 0.000000\n0.000000 0.000000 8.622261\nGe W\n8 4\ndirect\n0.250000 0.865565 0.959537 Ge\n0.250000 0.365565 0.540463 Ge\n0.750000 0.134435 0.040463 Ge\n0.750000 0.634435 0.459537 Ge\n0.250000 0.937735 0.368004 Ge\n0.250000 0.437735 0.131996 Ge\n0.750000 0.062265 0.631996 Ge\n0.750000 0.562265 0.868004 Ge\n0.250000 0.250641 0.828864 W\n0.250000 0.750641 0.671136 W\n0.750000 0.749359 0.171136 W\n0.750000 0.249359 0.328864 W\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ge",
"W"
],
"chemical_system": "Ge-W",
"density": 11.279837298750147,
"density_atomic": 0.06191854155303199,
"volume": 193.80301439629744,
"volume_molar": 9.72590860339008,
"formula_full": "Ge8 W4",
"formula_reduced": "Ge2W",
"formula_anonymous": "AB2",
"energy": -88.38811317,
"energy_per_atom": -7.3656760975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.38811317,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.552000Z",
"spacegroup": 62
},
{
"id": "mp-1208307",
"created_at": "2022-09-04T14:44:27.155387Z",
"structure_string": "Ti8 Cr2\n1.0\n-4.462448 -4.462448 0.000000\n-4.462448 0.000000 -4.462448\n0.000000 -4.462448 -4.462448\nTi Cr\n8 2\ndirect\n0.607060 0.607060 0.607060 Ti\n0.178821 0.607060 0.607060 Ti\n0.607060 0.178821 0.607060 Ti\n0.571179 0.142940 0.142940 Ti\n0.142940 0.142940 0.142940 Ti\n0.607060 0.607060 0.178821 Ti\n0.142940 0.571179 0.142940 Ti\n0.142940 0.142940 0.571179 Ti\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 Cr\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ti",
"Cr"
],
"chemical_system": "Cr-Ti",
"density": 4.549508948926443,
"density_atomic": 0.056266577472372264,
"volume": 177.72540021489934,
"volume_molar": 10.702873767214582,
"formula_full": "Ti8 Cr2",
"formula_reduced": "Ti4Cr",
"formula_anonymous": "AB4",
"energy": -74.70536194,
"energy_per_atom": -7.470536194,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.70536194,
"band_gap": 0.0038999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004252,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.701000Z",
"spacegroup": 227
},
{
"id": "mp-1078915",
"created_at": "2022-09-04T14:44:29.649667Z",
"structure_string": "Ba3 Ca1 O4\n1.0\n5.478772 0.000000 0.000000\n0.000000 5.478772 0.000000\n0.000000 0.000000 5.478772\nBa Ca O\n3 1 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"O"
],
"chemical_system": "Ba-Ca-O",
"density": 5.210708177879748,
"density_atomic": 0.04864523483248789,
"volume": 164.45598479580516,
"volume_molar": 12.379713615809482,
"formula_full": "Ba3 Ca1 O4",
"formula_reduced": "Ba3CaO4",
"formula_anonymous": "AB3C4",
"energy": -50.08521327,
"energy_per_atom": -6.26065165875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.33721327,
"band_gap": 2.11,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.215000Z",
"spacegroup": 221
},
{
"id": "mp-643579",
"created_at": "2022-09-04T14:44:26.820695Z",
"structure_string": "Sb4 H12 O4 F24\n1.0\n-5.113492 5.113492 5.113492\n5.113492 -5.113492 5.113492\n5.113492 5.113492 -5.113492\nSb H O F\n4 12 4 24\ndirect\n0.500000 0.000000 0.014954 Sb\n0.000000 0.014954 0.500000 Sb\n0.014954 0.500000 0.000000 Sb\n0.485046 0.485046 0.485046 Sb\n0.375881 0.978965 0.489279 H\n0.603084 0.124119 0.613398 H\n0.521035 0.896916 0.510315 H\n0.124119 0.613398 0.603084 H\n0.896916 0.510315 0.521035 H\n0.978965 0.489279 0.375881 H\n0.510315 0.521035 0.896916 H\n0.489279 0.375881 0.978965 H\n0.613398 0.603084 0.124119 H\n0.989685 0.886602 0.010721 H\n0.010721 0.989685 0.886602 H\n0.886602 0.010721 0.989685 H\n0.500000 0.000000 0.506842 O\n0.000000 0.506842 0.500000 O\n0.506842 0.500000 0.000000 O\n0.993158 0.993158 0.993158 O\n0.665469 0.206063 0.257836 F\n0.540595 0.834531 0.092367 F\n0.293937 0.959405 0.051772 F\n0.834531 0.092367 0.540595 F\n0.959405 0.051772 0.293937 F\n0.206063 0.257836 0.665469 F\n0.051772 0.293937 0.959405 F\n0.257836 0.665469 0.206063 F\n0.092367 0.540595 0.834531 F\n0.448228 0.407633 0.242164 F\n0.242164 0.448228 0.407633 F\n0.407633 0.242164 0.448228 F\n0.331039 0.801810 0.760060 F\n0.470771 0.168961 0.929021 F\n0.698190 0.029229 0.958250 F\n0.168961 0.929021 0.470771 F\n0.029229 0.958250 0.698190 F\n0.801810 0.760060 0.331039 F\n0.958250 0.698190 0.029229 F\n0.760060 0.331039 0.801810 F\n0.929021 0.470771 0.168961 F\n0.541750 0.570979 0.739940 F\n0.739940 0.541750 0.570979 F\n0.570979 0.739940 0.541750 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sb",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-Sb",
"density": 3.164104698017314,
"density_atomic": 0.08226970549614342,
"volume": 534.8262733487311,
"volume_molar": 7.319997955118852,
"formula_full": "Sb4 H12 O4 F24",
"formula_reduced": "SbH3OF6",
"formula_anonymous": "ABC3D6",
"energy": -218.37080346,
"energy_per_atom": -4.96297280590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.53480346,
"band_gap": 4.6548,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014761,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.336000Z",
"spacegroup": 199
},
{
"id": "mp-1185863",
"created_at": "2022-09-04T14:44:27.058445Z",
"structure_string": "Mg1 Ge5\n1.0\n2.632071 -4.558881 0.000000\n2.632071 4.558881 0.000000\n0.000000 0.000000 4.856654\nMg Ge\n1 5\ndirect\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.500000 Ge\n0.000000 0.669849 0.000000 Ge\n0.669849 0.000000 0.000000 Ge\n0.330151 0.330151 0.000000 Ge\n0.666667 0.333333 0.500000 Ge\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ge"
],
"chemical_system": "Ge-Mg",
"density": 5.520817510484257,
"density_atomic": 0.051478778601409224,
"volume": 116.5528818478174,
"volume_molar": 11.69829767452009,
"formula_full": "Mg1 Ge5",
"formula_reduced": "MgGe5",
"formula_anonymous": "AB5",
"energy": -23.5378005,
"energy_per_atom": -3.92296675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.5378005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.508000Z",
"spacegroup": 189
},
{
"id": "mp-1198308",
"created_at": "2022-09-04T14:44:26.819580Z",
"structure_string": "V4 H24 C8 S8 O30\n1.0\n0.000000 -6.044728 0.000000\n-10.636170 -3.022364 0.000000\n-0.069690 -3.022364 -13.338739\nV H C S O\n4 24 8 8 30\ndirect\n0.036899 0.315829 0.628857 V\n0.981585 0.184171 0.871143 V\n0.963101 0.684171 0.371143 V\n0.018415 0.815829 0.128857 V\n0.678008 0.406331 0.405932 H\n0.490271 0.093669 0.094068 H\n0.321992 0.593669 0.594068 H\n0.509729 0.906331 0.905932 H\n0.633960 0.250424 0.428816 H\n0.313200 0.249576 0.071184 H\n0.366040 0.749576 0.571184 H\n0.686800 0.750424 0.928816 H\n0.661095 0.314419 0.304588 H\n0.280102 0.185581 0.195412 H\n0.338905 0.685581 0.695412 H\n0.719898 0.814419 0.804588 H\n0.763522 0.022463 0.553347 H\n0.339332 0.477537 0.946653 H\n0.236478 0.977537 0.446653 H\n0.660668 0.522463 0.053347 H\n0.777639 0.063112 0.677783 H\n0.518534 0.436888 0.822217 H\n0.222361 0.936888 0.322217 H\n0.481466 0.563112 0.177783 H\n0.750379 0.909370 0.652594 H\n0.312343 0.590630 0.847406 H\n0.249621 0.090630 0.347406 H\n0.687657 0.409370 0.152594 H\n0.598705 0.337033 0.384366 C\n0.320104 0.162967 0.115634 C\n0.401295 0.662967 0.615634 C\n0.679896 0.837033 0.884366 C\n0.705468 0.009846 0.634171 C\n0.349486 0.490154 0.865829 C\n0.294532 0.990154 0.365829 C\n0.650514 0.509846 0.134171 C\n0.289584 0.395469 0.407023 S\n0.092076 0.104531 0.092977 S\n0.710416 0.604531 0.592977 S\n0.907924 0.895469 0.907023 S\n0.395466 0.061516 0.662841 S\n0.119823 0.438484 0.837160 S\n0.604534 0.938484 0.337160 S\n0.880177 0.561516 0.162841 S\n0.189494 0.313375 0.363339 O\n0.866207 0.186625 0.136661 O\n0.810506 0.686625 0.636661 O\n0.133793 0.813375 0.863339 O\n0.318566 0.066851 0.773462 O\n0.158878 0.433149 0.726538 O\n0.681434 0.933149 0.226538 O\n0.841122 0.566851 0.273462 O\n0.929163 0.250000 0.750000 O\n0.070837 0.750000 0.250000 O\n0.241415 0.527243 0.366080 O\n0.134738 0.972757 0.133920 O\n0.758585 0.472757 0.633920 O\n0.865262 0.027243 0.866080 O\n0.348318 0.197065 0.620903 O\n0.166286 0.302935 0.879097 O\n0.651682 0.802935 0.379097 O\n0.833714 0.697065 0.120903 O\n0.935281 0.241077 0.560204 O\n0.736563 0.258923 0.939796 O\n0.064719 0.758923 0.439796 O\n0.263437 0.741077 0.060204 O\n0.214993 0.405867 0.520382 O\n0.141242 0.094133 0.979618 O\n0.785007 0.594133 0.479618 O\n0.858758 0.905867 0.020382 O\n0.299184 0.982679 0.613471 O\n0.895334 0.517321 0.886529 O\n0.700816 0.017321 0.386529 O\n0.104666 0.482679 0.113471 O\n",
"nsites": 74,
"nelements": 5,
"elements": [
"V",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-S-V",
"density": 2.053529972792222,
"density_atomic": 0.08628889579597952,
"volume": 857.584273357313,
"volume_molar": 6.979044875297374,
"formula_full": "V4 H24 C8 S8 O30",
"formula_reduced": "V2H12C4S4O15",
"formula_anonymous": "A2B4C4D12E15",
"energy": -459.29607867,
"energy_per_atom": -6.20670376581081,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -431.88607867,
"band_gap": 1.9757,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0201495,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.018000Z",
"spacegroup": 15
}
]
}