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=-nelements&page=28",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=26",
"results": [
{
"id": "mp-772411",
"created_at": "2022-09-04T14:47:07.806296Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.777434 0.000000 0.000000\n0.014372 8.869193 0.000000\n0.008618 0.156218 10.230653\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.750579 0.084059 0.879450 Na\n0.744006 0.082257 0.378345 Na\n0.000579 0.256527 0.623457 Na\n0.499333 0.256029 0.623617 Na\n0.999864 0.255147 0.125948 Na\n0.498188 0.745141 0.874831 Na\n0.498276 0.744245 0.377130 Na\n0.000740 0.744693 0.376623 Na\n0.523193 0.273643 0.116058 Li\n0.020585 0.728776 0.884111 Li\n0.242382 0.909638 0.627049 Li\n0.254266 0.911811 0.124641 Li\n0.254450 0.359616 0.889732 Mn\n0.250922 0.362148 0.387226 Mn\n0.751289 0.641895 0.612794 Mn\n0.754100 0.643567 0.110137 Mn\n0.756893 0.413662 0.854260 P\n0.745442 0.408673 0.350300 P\n0.245655 0.597405 0.650384 P\n0.255783 0.592264 0.145981 P\n0.241070 0.044556 0.868151 C\n0.250997 0.052008 0.363951 C\n0.751053 0.941670 0.634096 C\n0.741343 0.947220 0.131117 C\n0.751240 0.086327 0.644809 O\n0.723496 0.092505 0.140175 O\n0.247294 0.085898 0.989069 O\n0.249605 0.089425 0.486879 O\n0.256041 0.145915 0.773990 O\n0.253308 0.155668 0.272217 O\n0.938843 0.316785 0.895352 O\n0.571459 0.326609 0.905335 O\n0.933340 0.316483 0.387796 O\n0.565248 0.316564 0.400230 O\n0.748478 0.425757 0.701869 O\n0.249448 0.437690 0.589622 O\n0.733238 0.423694 0.197433 O\n0.267420 0.429979 0.090023 O\n0.768080 0.576417 0.907896 O\n0.233005 0.577386 0.802564 O\n0.749416 0.569155 0.408413 O\n0.247768 0.575855 0.297936 O\n0.431787 0.692410 0.614623 O\n0.067751 0.693559 0.601994 O\n0.435779 0.691968 0.106571 O\n0.071646 0.682033 0.096393 O\n0.753044 0.854531 0.737922 O\n0.753570 0.862342 0.236687 O\n0.748595 0.880080 0.519225 O\n0.748631 0.882940 0.018455 O\n0.221411 0.903644 0.836997 O\n0.250071 0.911733 0.330133 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.838872465497548,
"density_atomic": 0.08455719862609062,
"volume": 614.9683391232298,
"volume_molar": 7.121972886814432,
"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -375.44056416,
"energy_per_atom": -7.2200108492307695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.53256416,
"band_gap": 3.4490000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0041866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.501000Z",
"spacegroup": 1
},
{
"id": "mp-1227981",
"created_at": "2022-09-04T14:46:58.255500Z",
"structure_string": "Ba1 Sr3 Co2 Cu4 S4 O4\n1.0\n3.941668 0.000000 0.000000\n0.000000 3.941668 0.000000\n0.000000 0.000000 18.955033\nBa Sr Co Cu S O\n1 3 2 4 4 4\ndirect\n0.500000 0.500000 0.096695 Ba\n0.000000 0.000000 0.593835 Sr\n0.000000 0.000000 0.407895 Sr\n0.500000 0.500000 0.903646 Sr\n0.000000 0.000000 0.993509 Co\n0.500000 0.500000 0.500401 Co\n0.500000 0.000000 0.254028 Cu\n0.000000 0.500000 0.750119 Cu\n0.000000 0.500000 0.254028 Cu\n0.500000 0.000000 0.750119 Cu\n0.500000 0.500000 0.328281 S\n0.000000 0.000000 0.823972 S\n0.000000 0.000000 0.181806 S\n0.500000 0.500000 0.674527 S\n0.000000 0.500000 0.993141 O\n0.500000 0.000000 0.500430 O\n0.500000 0.000000 0.993141 O\n0.000000 0.500000 0.500430 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"S",
"O"
],
"chemical_system": "Ba-Co-Cu-O-S-Sr",
"density": 5.438316078818269,
"density_atomic": 0.061120637737681574,
"volume": 294.49954493689444,
"volume_molar": 9.852876185366243,
"formula_full": "Ba1 Sr3 Co2 Cu4 S4 O4",
"formula_reduced": "BaSr3Co2Cu4(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -102.2329334,
"energy_per_atom": -5.67960741111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.1969334,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8785051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.087000Z",
"spacegroup": 99
},
{
"id": "mp-746580",
"created_at": "2022-09-04T14:46:54.616133Z",
"structure_string": "Y8 Cu4 H20 S8 O48 F4\n1.0\n6.813648 0.000000 0.000000\n0.000000 12.875912 0.000000\n0.000000 10.236565 12.899059\nY Cu H S O F\n8 4 20 8 48 4\ndirect\n0.797599 0.224754 0.963689 Y\n0.702401 0.224754 0.463689 Y\n0.202401 0.775246 0.036311 Y\n0.297599 0.775246 0.536311 Y\n0.738065 0.314816 0.680936 Y\n0.761935 0.314816 0.180936 Y\n0.261935 0.685184 0.319064 Y\n0.238065 0.685184 0.819064 Y\n0.578581 0.487620 0.738547 Cu\n0.921419 0.487620 0.238547 Cu\n0.421419 0.512380 0.261453 Cu\n0.078581 0.512380 0.761453 Cu\n0.804313 0.037675 0.211260 H\n0.695687 0.037675 0.711260 H\n0.195687 0.962325 0.788740 H\n0.304313 0.962325 0.288740 H\n0.265883 0.145909 0.887412 H\n0.234117 0.145909 0.387412 H\n0.734117 0.854091 0.112588 H\n0.765883 0.854091 0.612588 H\n0.203192 0.250993 0.762958 H\n0.296808 0.250993 0.262958 H\n0.796808 0.749007 0.237042 H\n0.703192 0.749007 0.737042 H\n0.733664 0.900996 0.184717 H\n0.766336 0.900996 0.684717 H\n0.266336 0.099004 0.815283 H\n0.233664 0.099004 0.315283 H\n0.477181 0.027632 0.309033 H\n0.022819 0.027632 0.809033 H\n0.522819 0.972368 0.690967 H\n0.977181 0.972368 0.190967 H\n0.771403 0.556066 0.414126 S\n0.728597 0.556066 0.914126 S\n0.228597 0.443934 0.585874 S\n0.271403 0.443934 0.085874 S\n0.726821 0.964694 0.923152 S\n0.773179 0.964694 0.423152 S\n0.273179 0.035306 0.076848 S\n0.226821 0.035306 0.576848 S\n0.697782 0.450041 0.905453 O\n0.802218 0.450041 0.405453 O\n0.302218 0.549959 0.094547 O\n0.197782 0.549959 0.594547 O\n0.802817 0.511490 0.520110 O\n0.697183 0.511490 0.020110 O\n0.197183 0.488510 0.479890 O\n0.302817 0.488510 0.979890 O\n0.083785 0.332980 0.659192 O\n0.416215 0.332980 0.159192 O\n0.916215 0.667020 0.340808 O\n0.583785 0.667020 0.840808 O\n0.426364 0.385350 0.621063 O\n0.073636 0.385350 0.121063 O\n0.573636 0.614650 0.378937 O\n0.926364 0.614650 0.878937 O\n0.750687 0.024621 0.976718 O\n0.749313 0.024621 0.476718 O\n0.249313 0.975379 0.023282 O\n0.250687 0.975379 0.523282 O\n0.770664 0.074698 0.807405 O\n0.729336 0.074698 0.307405 O\n0.229336 0.925302 0.192595 O\n0.270664 0.925302 0.692595 O\n0.529483 0.912668 0.934474 O\n0.970517 0.912668 0.434474 O\n0.470517 0.087332 0.065526 O\n0.029483 0.087332 0.565526 O\n0.875698 0.859482 0.964491 O\n0.624302 0.859482 0.464491 O\n0.124302 0.140518 0.035509 O\n0.375698 0.140518 0.535509 O\n0.836199 0.995203 0.179627 O\n0.663801 0.995203 0.679627 O\n0.163801 0.004797 0.820373 O\n0.336199 0.004797 0.320373 O\n0.656294 0.317765 0.808191 O\n0.843706 0.317765 0.308191 O\n0.343706 0.682235 0.191809 O\n0.156294 0.682235 0.691809 O\n0.008224 0.345443 0.841041 O\n0.491776 0.345443 0.341041 O\n0.991776 0.654557 0.158959 O\n0.508224 0.654557 0.658959 O\n0.699746 0.820296 0.183403 O\n0.800254 0.820296 0.683403 O\n0.300254 0.179704 0.816597 O\n0.199746 0.179704 0.316597 O\n0.795205 0.239972 0.093766 F\n0.704795 0.239972 0.593766 F\n0.204795 0.760028 0.906234 F\n0.295205 0.760028 0.406234 F\n",
"nsites": 92,
"nelements": 6,
"elements": [
"Y",
"Cu",
"H",
"S",
"O",
"F"
],
"chemical_system": "Cu-F-H-O-S-Y",
"density": 3.060998881189943,
"density_atomic": 0.08129654790946667,
"volume": 1131.6593676579341,
"volume_molar": 7.407621743922468,
"formula_full": "Y8 Cu4 H20 S8 O48 F4",
"formula_reduced": "Y2CuH5S2O12F",
"formula_anonymous": "ABC2D2E5F12",
"energy": -602.7109055899999,
"energy_per_atom": -6.551205495543478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.88690559,
"band_gap": 0.2696,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9958568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.175000Z",
"spacegroup": 14
},
{
"id": "mp-684785",
"created_at": "2022-09-04T14:46:58.289962Z",
"structure_string": "Ba2 Yb2 Al4 Si4 N10 O4\n1.0\n6.069501 0.000000 0.000000\n-2.769756 6.992467 0.000000\n-0.507642 -0.560745 8.077177\nBa Yb Al Si N O\n2 2 4 4 10 4\ndirect\n0.350185 0.592647 0.752020 Ba\n0.696629 0.338471 0.193507 Ba\n0.334673 0.748765 0.388866 Yb\n0.770793 0.414694 0.787042 Yb\n0.730337 0.916399 0.067808 Al\n0.152384 0.290122 0.029028 Al\n0.099555 0.763086 0.065013 Al\n0.800332 0.693258 0.467990 Al\n0.377525 0.019149 0.704275 Si\n0.771436 0.085300 0.471602 Si\n0.319639 0.269994 0.439158 Si\n0.877087 0.950054 0.782888 Si\n0.700917 0.876409 0.590163 N\n0.842513 0.756327 0.901776 N\n0.131753 0.074868 0.688525 N\n0.083935 0.202736 0.576109 N\n0.846187 0.123602 0.923093 N\n0.025761 0.969679 0.187718 N\n0.993728 0.795642 0.286865 N\n0.520136 0.162111 0.543634 N\n0.486068 0.504814 0.426513 N\n0.186401 0.172331 0.238277 N\n0.429721 0.353246 0.941509 O\n0.424991 0.837991 0.108141 O\n0.063895 0.504528 0.018551 O\n0.983420 0.583775 0.561129 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Ba",
"Yb",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Yb",
"density": 5.062326091688118,
"density_atomic": 0.0758455902135478,
"volume": 342.80173609033096,
"volume_molar": 7.940001182724405,
"formula_full": "Ba2 Yb2 Al4 Si4 N10 O4",
"formula_reduced": "BaYbAl2Si2N5O2",
"formula_anonymous": "ABC2D2E2F5",
"energy": -183.40271086,
"energy_per_atom": -7.053950417692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.04471086,
"band_gap": 1.6482,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.313000Z",
"spacegroup": 1
},
{
"id": "mp-1173819",
"created_at": "2022-09-04T14:46:53.586845Z",
"structure_string": "Na3 Cd4 P6 H10 Cl3 O24\n1.0\n7.447238 0.110907 3.263593\n3.626567 7.453937 1.594333\n-0.724306 0.046348 11.281223\nNa Cd P H Cl O\n3 4 6 10 3 24\ndirect\n0.124887 0.999777 0.132463 Na\n0.243464 0.000071 0.467368 Na\n0.708906 0.000483 0.537459 Na\n0.053278 0.718935 0.825969 Cd\n0.581935 0.286368 0.175863 Cd\n0.772316 0.281140 0.825841 Cd\n0.868608 0.713537 0.175593 Cd\n0.277145 0.346897 0.996647 P\n0.206964 0.336095 0.669341 P\n0.199258 0.668962 0.335096 P\n0.624269 0.652469 0.996880 P\n0.543269 0.664095 0.669189 P\n0.868205 0.331135 0.335026 P\n0.188212 0.256286 0.239710 H\n0.135834 0.242059 0.915913 H\n0.079895 0.659019 0.542462 H\n0.266220 0.341023 0.464013 H\n0.439800 0.256511 0.758778 H\n0.444599 0.743685 0.239750 H\n0.378252 0.757095 0.916064 H\n0.607329 0.659263 0.463967 H\n0.738842 0.341447 0.542370 H\n0.696008 0.744059 0.758715 H\n0.604987 0.000064 0.320746 Cl\n0.877079 0.999491 0.003843 Cl\n0.933464 0.000071 0.683347 Cl\n0.183061 0.219968 0.991223 O\n0.099593 0.221164 0.317535 O\n0.115613 0.546671 0.999451 O\n0.074580 0.278284 0.778075 O\n0.328937 0.294579 0.120930 O\n0.097445 0.735583 0.233973 O\n0.226294 0.268873 0.539344 O\n0.038199 0.736134 0.468238 O\n0.144574 0.539424 0.658704 O\n0.331113 0.465671 0.342208 O\n0.403287 0.779108 0.991381 O\n0.424946 0.227468 0.678763 O\n0.320679 0.779058 0.317530 O\n0.662715 0.452655 0.999587 O\n0.455610 0.307828 0.878459 O\n0.352748 0.721572 0.778099 O\n0.623769 0.704953 0.120943 O\n0.495259 0.731301 0.539282 O\n0.833064 0.264492 0.233893 O\n0.774074 0.264309 0.468156 O\n0.684301 0.461071 0.658643 O\n0.796828 0.534641 0.342073 O\n0.651913 0.773359 0.678848 O\n0.763554 0.691796 0.878450 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Na",
"Cd",
"P",
"H",
"Cl",
"O"
],
"chemical_system": "Cd-Cl-H-Na-O-P",
"density": 3.1301465426727537,
"density_atomic": 0.07822432510210091,
"volume": 639.1873619202005,
"volume_molar": 7.698552530993023,
"formula_full": "Na3 Cd4 P6 H10 Cl3 O24",
"formula_reduced": "Na3Cd4P6H10(ClO8)3",
"formula_anonymous": "A3B3C4D6E10F24",
"energy": -301.62857811,
"energy_per_atom": -6.032571562199999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.29857811,
"band_gap": 3.7344,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.605000Z",
"spacegroup": 8
},
{
"id": "mp-720999",
"created_at": "2022-09-04T14:45:14.538366Z",
"structure_string": "Ca2 Mg2 U2 H48 C6 O46\n1.0\n14.790463 0.000000 0.000000\n0.000000 6.490482 0.000000\n0.000000 1.888019 11.060418\nCa Mg U H C O\n2 2 2 48 6 46\ndirect\n0.250000 0.220416 0.586439 Ca\n0.750000 0.779584 0.413561 Ca\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.250000 0.449113 0.220303 U\n0.750000 0.550887 0.779697 U\n0.250000 0.901468 0.404826 H\n0.750000 0.098532 0.595174 H\n0.250000 0.761370 0.533318 H\n0.750000 0.238630 0.466682 H\n0.250000 0.895269 0.808247 H\n0.750000 0.104731 0.191753 H\n0.250000 0.091093 0.866959 H\n0.750000 0.908907 0.133041 H\n0.449398 0.166575 0.557255 H\n0.949398 0.833425 0.442745 H\n0.550602 0.833425 0.442745 H\n0.050602 0.166575 0.557255 H\n0.441056 0.935918 0.621084 H\n0.941056 0.064082 0.378916 H\n0.558944 0.064082 0.378916 H\n0.058944 0.935918 0.621084 H\n0.330610 0.528315 0.730916 H\n0.830610 0.471685 0.269084 H\n0.669390 0.471685 0.269084 H\n0.169390 0.528315 0.730916 H\n0.405419 0.553300 0.627856 H\n0.905419 0.446700 0.372144 H\n0.594581 0.446700 0.372144 H\n0.094581 0.553300 0.627856 H\n0.416353 0.653628 0.946620 H\n0.916353 0.346372 0.053380 H\n0.583647 0.346372 0.053380 H\n0.083647 0.653628 0.946620 H\n0.506757 0.676526 0.863105 H\n0.006757 0.323474 0.136895 H\n0.493243 0.323474 0.136895 H\n0.993243 0.676526 0.863105 H\n0.478509 0.676067 0.195559 H\n0.978509 0.323933 0.804441 H\n0.521491 0.323933 0.804441 H\n0.021491 0.676067 0.195559 H\n0.534503 0.862491 0.240348 H\n0.034503 0.137509 0.759652 H\n0.465497 0.137509 0.759652 H\n0.965497 0.862491 0.240348 H\n0.334987 0.000445 0.100025 H\n0.834987 0.999555 0.899975 H\n0.665013 0.999555 0.899975 H\n0.165013 0.000445 0.100025 H\n0.350744 0.202557 0.007566 H\n0.850744 0.797443 0.992434 H\n0.649256 0.797443 0.992434 H\n0.149256 0.202557 0.007566 H\n0.250000 0.547143 0.955085 C\n0.750000 0.452857 0.044915 C\n0.418870 0.364216 0.354488 C\n0.918870 0.635784 0.645512 C\n0.581130 0.635784 0.645512 C\n0.081130 0.364216 0.354488 C\n0.250000 0.726944 0.228457 O\n0.750000 0.273056 0.771543 O\n0.250000 0.171113 0.209664 O\n0.750000 0.828887 0.790336 O\n0.324640 0.509920 0.018335 O\n0.824640 0.490080 0.981665 O\n0.675360 0.490080 0.981665 O\n0.175360 0.509920 0.018335 O\n0.250000 0.612379 0.841869 O\n0.750000 0.387621 0.158131 O\n0.418619 0.432969 0.237067 O\n0.918619 0.567031 0.762933 O\n0.581381 0.567031 0.762933 O\n0.081381 0.432969 0.237067 O\n0.338829 0.360793 0.404074 O\n0.838829 0.639207 0.595926 O\n0.661171 0.639207 0.595926 O\n0.161171 0.360793 0.404074 O\n0.489914 0.304946 0.414182 O\n0.989914 0.695054 0.585818 O\n0.510086 0.695054 0.585818 O\n0.010086 0.304946 0.414182 O\n0.250000 0.906355 0.491330 O\n0.750000 0.093645 0.508670 O\n0.250000 0.049525 0.788151 O\n0.750000 0.950475 0.211849 O\n0.420577 0.077065 0.628027 O\n0.920577 0.922935 0.371973 O\n0.579423 0.922935 0.371973 O\n0.079423 0.077065 0.628027 O\n0.345364 0.492555 0.651519 O\n0.845364 0.507445 0.348481 O\n0.654636 0.507445 0.348481 O\n0.154636 0.492555 0.651519 O\n0.467825 0.745847 0.916214 O\n0.967825 0.254153 0.083786 O\n0.532175 0.254153 0.083786 O\n0.032175 0.745847 0.916214 O\n0.504252 0.816976 0.169512 O\n0.004252 0.183024 0.830488 O\n0.495748 0.183024 0.830488 O\n0.995748 0.816976 0.169512 O\n0.359730 0.050502 0.019284 O\n0.859730 0.949498 0.980716 O\n0.640270 0.949498 0.980716 O\n0.140270 0.050502 0.019284 O\n",
"nsites": 106,
"nelements": 6,
"elements": [
"Ca",
"Mg",
"U",
"H",
"C",
"O"
],
"chemical_system": "C-Ca-H-Mg-O-U",
"density": 2.28528751899079,
"density_atomic": 0.09983334109473138,
"volume": 1061.769533480975,
"volume_molar": 6.03219394839808,
"formula_full": "Ca2 Mg2 U2 H48 C6 O46",
"formula_reduced": "CaMgUH24C3O23",
"formula_anonymous": "ABCD3E23F24",
"energy": -656.75060175,
"energy_per_atom": -6.195760393867924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -625.14860175,
"band_gap": 2.3373,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005878,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.574000Z",
"spacegroup": 11
},
{
"id": "mp-760297",
"created_at": "2022-09-04T14:46:41.246029Z",
"structure_string": "Li3 V3 Fe3 P6 H6 O30\n1.0\n12.637389 -7.122033 0.002876\n2.572836 5.070539 4.679105\n-0.703467 -2.013534 4.753639\nLi V Fe P H O\n3 3 3 6 6 30\ndirect\n0.187416 0.036708 0.741314 Li\n0.478501 0.630465 0.592436 Li\n0.812878 0.964483 0.259375 Li\n0.166460 0.660003 0.338071 V\n0.499193 0.006068 0.996474 V\n0.833683 0.338418 0.662573 V\n0.999827 0.999480 0.000833 Fe\n0.333259 0.333163 0.666941 Fe\n0.666414 0.662492 0.334066 Fe\n0.042723 0.266024 0.406512 P\n0.291750 0.066555 0.256316 P\n0.374486 0.599947 0.077769 P\n0.623907 0.398989 0.926501 P\n0.708496 0.938518 0.742789 P\n0.957357 0.732785 0.594693 P\n0.096145 0.744668 0.902661 H\n0.231413 0.564308 0.782930 H\n0.435320 0.102397 0.551175 H\n0.569610 0.920365 0.431959 H\n0.770289 0.427095 0.218720 H\n0.903835 0.255157 0.099114 H\n0.058160 0.130959 0.232764 O\n0.073261 0.181528 0.688159 O\n0.062201 0.686084 0.587095 O\n0.101556 0.453245 0.270990 O\n0.265371 0.144542 0.966935 O\n0.110522 0.825748 0.020533 O\n0.230895 0.506960 0.631808 O\n0.274862 0.204239 0.429548 O\n0.395673 0.015303 0.258082 O\n0.228401 0.888281 0.400518 O\n0.270810 0.651253 0.076126 O\n0.391832 0.462937 0.903622 O\n0.435428 0.159495 0.702526 O\n0.401286 0.521820 0.366703 O\n0.438183 0.778436 0.933661 O\n0.564632 0.212991 0.063634 O\n0.592608 0.484750 0.645879 O\n0.555555 0.839336 0.313678 O\n0.609623 0.536475 0.097173 O\n0.728012 0.350045 0.917198 O\n0.771470 0.115810 0.593715 O\n0.603716 0.984231 0.740347 O\n0.725532 0.799109 0.571937 O\n0.772571 0.487867 0.366060 O\n0.889472 0.173444 0.982113 O\n0.734644 0.864063 0.031054 O\n0.898439 0.546429 0.730037 O\n0.938212 0.312454 0.414402 O\n0.926879 0.817576 0.312782 O\n0.942037 0.868763 0.767208 O\n",
"nsites": 51,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.148967993794884,
"density_atomic": 0.09546769219409844,
"volume": 534.2121384510925,
"volume_molar": 6.308040575398211,
"formula_full": "Li3 V3 Fe3 P6 H6 O30",
"formula_reduced": "LiVFeP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -376.75632026,
"energy_per_atom": -7.387378828627451,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.27832026,
"band_gap": 1.5067,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0006174,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.947000Z",
"spacegroup": 1
},
{
"id": "mp-1214735",
"created_at": "2022-09-04T14:46:53.685672Z",
"structure_string": "Ba6 Fe3 Si8 C2 Cl3 O30\n1.0\n5.433898 -9.411787 0.000000\n5.433898 9.411787 0.000000\n0.000000 0.000000 7.233435\nBa Fe Si C Cl O\n6 3 8 2 3 30\ndirect\n0.161965 0.838035 0.524515 Ba\n0.161965 0.323930 0.524515 Ba\n0.676070 0.838035 0.524515 Ba\n0.845741 0.154259 0.001411 Ba\n0.845741 0.691482 0.001411 Ba\n0.308518 0.154259 0.001411 Ba\n0.769782 0.230218 0.503734 Fe\n0.769782 0.539564 0.503734 Fe\n0.460436 0.230218 0.503734 Fe\n0.501559 0.498441 0.775033 Si\n0.501559 0.003118 0.775033 Si\n0.996882 0.498441 0.775033 Si\n0.333333 0.666667 0.219798 Si\n0.501816 0.498184 0.231984 Si\n0.501816 0.003632 0.231984 Si\n0.996368 0.498184 0.231984 Si\n0.333333 0.666667 0.783639 Si\n0.000000 0.000000 0.664577 C\n0.000000 0.000000 0.250201 C\n0.171261 0.828739 0.952020 Cl\n0.171261 0.342523 0.952020 Cl\n0.657477 0.828739 0.952020 Cl\n0.412526 0.076121 0.312620 O\n0.923879 0.336405 0.312620 O\n0.923879 0.587474 0.312620 O\n0.663595 0.587474 0.312620 O\n0.663595 0.076121 0.312620 O\n0.412526 0.336405 0.312620 O\n0.506415 0.493585 0.003371 O\n0.506415 0.012829 0.003371 O\n0.987171 0.493585 0.003371 O\n0.666667 0.333333 0.501060 O\n0.068505 0.931495 0.246246 O\n0.068505 0.137010 0.246246 O\n0.862990 0.931495 0.246246 O\n0.666667 0.333333 0.005568 O\n0.333333 0.666667 0.001630 O\n0.930937 0.069063 0.662923 O\n0.930937 0.861874 0.662923 O\n0.138126 0.069063 0.662923 O\n0.415351 0.078054 0.693163 O\n0.921946 0.337296 0.693163 O\n0.921946 0.584649 0.693163 O\n0.662704 0.584649 0.693163 O\n0.662704 0.078054 0.693163 O\n0.415351 0.337296 0.693163 O\n0.415719 0.584281 0.703220 O\n0.415719 0.831438 0.703220 O\n0.168562 0.584281 0.703220 O\n0.415689 0.584311 0.297119 O\n0.415689 0.831379 0.297119 O\n0.168621 0.584311 0.297119 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Ba",
"Fe",
"Si",
"C",
"Cl",
"O"
],
"chemical_system": "Ba-C-Cl-Fe-O-Si",
"density": 4.099406094116256,
"density_atomic": 0.07028217495759839,
"volume": 739.8746557199158,
"volume_molar": 8.568517925965141,
"formula_full": "Ba6 Fe3 Si8 C2 Cl3 O30",
"formula_reduced": "Ba6Fe3Si8C2(ClO10)3",
"formula_anonymous": "A2B3C3D6E8F30",
"energy": -396.41558674,
"energy_per_atom": -7.623376668076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.03758674,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.3570983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.274000Z",
"spacegroup": 156
},
{
"id": "mp-744831",
"created_at": "2022-09-04T14:46:58.539444Z",
"structure_string": "Mn4 H48 C8 N4 Cl12 O8\n1.0\n6.700707 -9.636358 0.000000\n6.700707 9.636358 0.000000\n0.000000 0.000000 11.798537\nMn H C N Cl O\n4 48 8 4 12 8\ndirect\n0.378950 0.378950 0.614379 Mn\n0.621050 0.621050 0.385621 Mn\n0.121050 0.121050 0.114379 Mn\n0.878950 0.878950 0.885621 Mn\n0.817807 0.778445 0.724215 H\n0.221555 0.182193 0.275785 H\n0.721555 0.682193 0.224215 H\n0.317807 0.278445 0.775785 H\n0.182193 0.221555 0.275785 H\n0.778445 0.817807 0.724215 H\n0.278445 0.317807 0.775785 H\n0.682193 0.721555 0.224215 H\n0.508202 0.252129 0.009210 H\n0.747871 0.491798 0.990790 H\n0.247871 0.991798 0.509210 H\n0.008202 0.752129 0.490790 H\n0.491798 0.747871 0.990790 H\n0.252129 0.508202 0.009210 H\n0.752129 0.008202 0.490790 H\n0.991798 0.247871 0.509210 H\n0.598096 0.340067 0.564395 H\n0.659933 0.401904 0.435605 H\n0.159933 0.901904 0.064395 H\n0.098096 0.840067 0.935605 H\n0.401904 0.659933 0.435605 H\n0.340067 0.598096 0.564395 H\n0.840067 0.098096 0.935605 H\n0.901904 0.159933 0.064395 H\n0.307671 0.969953 0.915986 H\n0.030047 0.692329 0.084014 H\n0.530047 0.192329 0.415986 H\n0.807671 0.469953 0.584014 H\n0.692329 0.030047 0.084014 H\n0.969953 0.307671 0.915986 H\n0.469953 0.807671 0.584014 H\n0.192329 0.530047 0.415986 H\n0.293501 0.816079 0.884283 H\n0.183921 0.706499 0.115717 H\n0.683921 0.206499 0.384283 H\n0.793501 0.316079 0.615717 H\n0.706499 0.183921 0.115717 H\n0.816079 0.293501 0.884283 H\n0.316079 0.793501 0.615717 H\n0.206499 0.683921 0.384283 H\n0.618285 0.146839 0.518515 H\n0.853161 0.381715 0.481485 H\n0.353161 0.881715 0.018515 H\n0.118285 0.646839 0.981485 H\n0.381715 0.853161 0.481485 H\n0.146839 0.618285 0.518515 H\n0.646839 0.118285 0.981485 H\n0.881715 0.353161 0.018515 H\n0.287286 0.878793 0.951437 C\n0.121207 0.712714 0.048563 C\n0.621207 0.212714 0.451437 C\n0.787286 0.378793 0.548563 C\n0.712714 0.121207 0.048563 C\n0.878793 0.287286 0.951437 C\n0.378793 0.787286 0.548563 C\n0.212714 0.621207 0.451437 C\n0.662881 0.337119 0.500000 N\n0.162881 0.837119 0.000000 N\n0.337119 0.662881 0.500000 N\n0.837119 0.162881 0.000000 N\n0.146870 0.146870 0.930760 Cl\n0.853130 0.853130 0.069240 Cl\n0.353130 0.353130 0.430760 Cl\n0.646870 0.646870 0.569240 Cl\n0.513254 0.263387 0.900541 Cl\n0.736613 0.486746 0.099459 Cl\n0.236613 0.986746 0.400541 Cl\n0.013254 0.763387 0.599459 Cl\n0.486746 0.736613 0.099459 Cl\n0.263387 0.513254 0.900541 Cl\n0.763387 0.013254 0.599459 Cl\n0.986746 0.236613 0.400541 Cl\n0.170616 0.007178 0.154024 O\n0.992822 0.829384 0.845976 O\n0.492822 0.329384 0.654024 O\n0.670616 0.507178 0.345976 O\n0.829384 0.992822 0.845976 O\n0.007178 0.170616 0.154024 O\n0.507178 0.670616 0.345976 O\n0.329384 0.492822 0.654024 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O",
"density": 1.0611389489359193,
"density_atomic": 0.0551299473125006,
"volume": 1523.6727784964376,
"volume_molar": 10.923538028911723,
"formula_full": "Mn4 H48 C8 N4 Cl12 O8",
"formula_reduced": "MnH12C2NCl3O2",
"formula_anonymous": "ABC2D2E3F12",
"energy": -402.60858075,
"energy_per_atom": -4.792959294642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.62858075,
"band_gap": 1.1092,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0473416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.128000Z",
"spacegroup": 64
},
{
"id": "mp-1205066",
"created_at": "2022-09-04T14:46:38.886774Z",
"structure_string": "K4 Fe4 H16 C8 Cl4 O26\n1.0\n-7.705370 0.000000 -4.485319\n7.705370 0.000000 -4.485319\n0.000000 -12.311407 4.485319\nK Fe H C Cl O\n4 4 16 8 4 26\ndirect\n0.065003 0.131822 0.822818 K\n0.309004 0.242185 0.177182 K\n0.381822 0.815003 0.322818 K\n0.492185 0.059004 0.677182 K\n0.140193 0.503427 0.611913 Fe\n0.891514 0.528280 0.388087 Fe\n0.753427 0.890193 0.111913 Fe\n0.778280 0.641514 0.888087 Fe\n0.132989 0.068984 0.595335 H\n0.473649 0.537653 0.404665 H\n0.318984 0.882988 0.095335 H\n0.787653 0.223649 0.904665 H\n0.071955 0.876717 0.605592 H\n0.271126 0.466363 0.394408 H\n0.126717 0.821955 0.105592 H\n0.716363 0.021126 0.894408 H\n0.054557 0.297815 0.061602 H\n0.236213 0.992955 0.938398 H\n0.547815 0.804557 0.561602 H\n0.242955 0.986213 0.438398 H\n0.131285 0.462602 0.019489 H\n0.443113 0.111796 0.980511 H\n0.712602 0.881285 0.519489 H\n0.361796 0.193113 0.480511 H\n0.518716 0.650663 0.726022 C\n0.924641 0.792694 0.273978 C\n0.900663 0.268716 0.226022 C\n0.042694 0.674641 0.773978 C\n0.409478 0.507212 0.778851 C\n0.728361 0.630627 0.221149 C\n0.757212 0.159478 0.278851 C\n0.880627 0.478361 0.721149 C\n0.103927 0.243072 0.497343 Cl\n0.745729 0.606584 0.502657 Cl\n0.493072 0.853927 0.997343 Cl\n0.856584 0.495729 0.002657 Cl\n0.091277 0.591277 0.500000 O\n0.841277 0.841277 0.000000 O\n0.239116 0.428521 0.745844 O\n0.682677 0.493273 0.254156 O\n0.678521 0.989116 0.245844 O\n0.743273 0.432677 0.754156 O\n0.427542 0.672035 0.649893 O\n0.022142 0.777649 0.350107 O\n0.922035 0.177542 0.149893 O\n0.027649 0.772142 0.850107 O\n0.688239 0.734058 0.761721 O\n0.972337 0.926518 0.238279 O\n0.984058 0.438239 0.261721 O\n0.176518 0.722337 0.738279 O\n0.498450 0.477365 0.849601 O\n0.627764 0.648849 0.150399 O\n0.727365 0.248450 0.349601 O\n0.898849 0.377764 0.650399 O\n0.148911 0.005449 0.646552 O\n0.358897 0.502360 0.353448 O\n0.255449 0.898911 0.146552 O\n0.752360 0.108897 0.853448 O\n0.146505 0.363373 0.026962 O\n0.336411 0.119542 0.973038 O\n0.613373 0.896505 0.526962 O\n0.369542 0.086411 0.473038 O\n",
"nsites": 62,
"nelements": 6,
"elements": [
"K",
"Fe",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Fe-H-K-O",
"density": 2.048442607660293,
"density_atomic": 0.07285630999389335,
"volume": 850.9901202132896,
"volume_molar": 8.265777885957663,
"formula_full": "K4 Fe4 H16 C8 Cl4 O26",
"formula_reduced": "K2Fe2H8C4Cl2O13",
"formula_anonymous": "A2B2C2D4E8F13",
"energy": -396.36050954,
"energy_per_atom": -6.392911444193548,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.01850954,
"band_gap": 2.2251000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0464809,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.987000Z",
"spacegroup": 43
},
{
"id": "mp-722353",
"created_at": "2022-09-04T14:46:38.963390Z",
"structure_string": "U2 H24 C4 S4 N12 O26\n1.0\n4.063538 5.608872 0.000000\n-4.063538 5.608872 0.000000\n0.000000 3.280371 18.339681\nU H C S N O\n2 24 4 4 12 26\ndirect\n0.786930 0.213070 0.750000 U\n0.213070 0.786930 0.250000 U\n0.876034 0.635785 0.877133 H\n0.364215 0.123966 0.622867 H\n0.123966 0.364215 0.122867 H\n0.635785 0.876034 0.377133 H\n0.617873 0.646024 0.892206 H\n0.353976 0.382127 0.607794 H\n0.382127 0.353976 0.107794 H\n0.646024 0.617873 0.392206 H\n0.015531 0.747894 0.968370 H\n0.252106 0.984469 0.531630 H\n0.984469 0.252106 0.031630 H\n0.747894 0.015531 0.468370 H\n0.864286 0.793419 0.053973 H\n0.206581 0.135714 0.446027 H\n0.135714 0.206581 0.946027 H\n0.793419 0.864286 0.553973 H\n0.428561 0.723413 0.000480 H\n0.276587 0.571439 0.499520 H\n0.571439 0.276587 0.999520 H\n0.723413 0.428561 0.500480 H\n0.529425 0.788281 0.070731 H\n0.211719 0.470575 0.429269 H\n0.470575 0.211719 0.929269 H\n0.788281 0.529425 0.570731 H\n0.728011 0.716121 0.977453 C\n0.283879 0.271989 0.522547 C\n0.271989 0.283879 0.022547 C\n0.716121 0.728011 0.477453 C\n0.676186 0.761874 0.704648 S\n0.238126 0.323814 0.795352 S\n0.323814 0.238126 0.295352 S\n0.761874 0.676186 0.204648 S\n0.744282 0.654105 0.911925 N\n0.345895 0.255718 0.588075 N\n0.255718 0.345895 0.088075 N\n0.654105 0.744282 0.411925 N\n0.881884 0.757540 0.001455 N\n0.242460 0.118116 0.498545 N\n0.118116 0.242460 0.998545 N\n0.757540 0.881884 0.501455 N\n0.552261 0.732162 0.021494 N\n0.267838 0.447739 0.478506 N\n0.447739 0.267838 0.978506 N\n0.732162 0.552261 0.521494 N\n0.279432 0.736378 0.906844 O\n0.263622 0.720568 0.593156 O\n0.720568 0.263622 0.093156 O\n0.736378 0.279432 0.406844 O\n0.073478 0.926522 0.750000 O\n0.926522 0.073478 0.250000 O\n0.815820 0.238047 0.650650 O\n0.761953 0.184180 0.849350 O\n0.184180 0.761953 0.349350 O\n0.238047 0.815820 0.150650 O\n0.428606 0.321549 0.745634 O\n0.678451 0.571394 0.754366 O\n0.571394 0.678451 0.254366 O\n0.321549 0.428606 0.245634 O\n0.474742 0.855058 0.676581 O\n0.144942 0.525258 0.823419 O\n0.525258 0.144942 0.323419 O\n0.855058 0.474742 0.176581 O\n0.705076 0.907797 0.752659 O\n0.092203 0.294924 0.747341 O\n0.294924 0.092203 0.247341 O\n0.907797 0.705076 0.252659 O\n0.279379 0.156595 0.854727 O\n0.843405 0.720621 0.645273 O\n0.720621 0.843405 0.145273 O\n0.156595 0.279379 0.354727 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-U",
"density": 2.5039766697387478,
"density_atomic": 0.08612532405385165,
"volume": 835.9910489855516,
"volume_molar": 6.9922996820709,
"formula_full": "U2 H24 C4 S4 N12 O26",
"formula_reduced": "UH12C2S2N6O13",
"formula_anonymous": "AB2C2D6E12F13",
"energy": -456.59353349,
"energy_per_atom": -6.341576854027778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.39953349,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0263618,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.795000Z",
"spacegroup": 15
},
{
"id": "mp-1204099",
"created_at": "2022-09-04T14:46:40.313817Z",
"structure_string": "Bi4 H56 C16 N32 Cl20 O8\n1.0\n7.869066 0.000000 0.000000\n0.000000 21.083269 0.000000\n0.000000 0.000000 11.029480\nBi H C N Cl O\n4 56 16 32 20 8\ndirect\n0.144460 0.750000 0.926547 Bi\n0.644460 0.750000 0.573453 Bi\n0.855540 0.250000 0.073453 Bi\n0.355540 0.250000 0.426547 Bi\n0.671230 0.908281 0.778657 H\n0.171230 0.591719 0.721343 H\n0.328770 0.408281 0.221343 H\n0.828770 0.091719 0.278657 H\n0.328770 0.091719 0.221343 H\n0.828770 0.408281 0.278657 H\n0.671230 0.591719 0.778657 H\n0.171230 0.908281 0.721343 H\n0.581669 0.847396 0.861080 H\n0.081669 0.652604 0.638920 H\n0.418331 0.347396 0.138920 H\n0.918331 0.152604 0.361080 H\n0.418331 0.152604 0.138920 H\n0.918331 0.347396 0.361080 H\n0.581669 0.652604 0.861080 H\n0.081669 0.847396 0.638920 H\n0.541664 0.850643 0.055971 H\n0.041664 0.649357 0.444029 H\n0.458336 0.350643 0.944029 H\n0.958336 0.149357 0.555971 H\n0.458336 0.149357 0.944029 H\n0.958336 0.350643 0.555971 H\n0.541664 0.649357 0.055971 H\n0.041664 0.850643 0.444029 H\n0.697853 0.984850 0.297212 H\n0.197853 0.515150 0.202788 H\n0.302147 0.484850 0.702788 H\n0.802147 0.015150 0.797212 H\n0.302147 0.015150 0.702788 H\n0.802147 0.484850 0.797212 H\n0.697853 0.515150 0.297212 H\n0.197853 0.984850 0.202788 H\n0.722858 0.995846 0.136285 H\n0.222858 0.504154 0.363715 H\n0.277142 0.495846 0.863715 H\n0.777142 0.004154 0.636285 H\n0.277142 0.004154 0.863715 H\n0.777142 0.495846 0.636285 H\n0.722858 0.504154 0.136285 H\n0.222858 0.995846 0.363715 H\n0.572654 0.883904 0.360564 H\n0.072654 0.616096 0.139436 H\n0.427346 0.383904 0.639436 H\n0.927346 0.116096 0.860564 H\n0.427346 0.116096 0.639436 H\n0.927346 0.383904 0.860564 H\n0.572654 0.616096 0.360564 H\n0.072654 0.883904 0.139436 H\n0.503363 0.832307 0.248264 H\n0.003363 0.667693 0.251736 H\n0.496637 0.332307 0.751736 H\n0.996637 0.167693 0.748264 H\n0.496637 0.167693 0.751736 H\n0.996637 0.332307 0.748264 H\n0.503363 0.667693 0.248264 H\n0.003363 0.832307 0.251736 H\n0.656796 0.925513 0.962234 C\n0.156796 0.574487 0.537766 C\n0.343204 0.425513 0.037766 C\n0.843204 0.074487 0.462234 C\n0.343204 0.074487 0.037766 C\n0.843204 0.425513 0.462234 C\n0.656796 0.574487 0.962234 C\n0.156796 0.925513 0.537766 C\n0.610737 0.914216 0.184428 C\n0.110737 0.585784 0.315572 C\n0.389263 0.414216 0.815572 C\n0.889263 0.085784 0.684428 C\n0.389263 0.085784 0.815572 C\n0.889263 0.414216 0.684428 C\n0.610737 0.585784 0.184428 C\n0.110737 0.914216 0.315572 C\n0.630425 0.892248 0.860560 N\n0.130425 0.607752 0.639440 N\n0.369575 0.392248 0.139440 N\n0.869575 0.107752 0.360560 N\n0.369575 0.107752 0.139440 N\n0.869575 0.392248 0.360560 N\n0.630425 0.607752 0.860560 N\n0.130425 0.892248 0.639440 N\n0.598348 0.893960 0.067112 N\n0.098348 0.606040 0.432888 N\n0.401652 0.393960 0.932888 N\n0.901652 0.106040 0.567112 N\n0.401652 0.106040 0.932888 N\n0.901652 0.393960 0.567112 N\n0.598348 0.606040 0.067112 N\n0.098348 0.893960 0.432888 N\n0.680942 0.970067 0.209433 N\n0.180942 0.529933 0.290567 N\n0.319058 0.470067 0.790567 N\n0.819058 0.029933 0.709433 N\n0.319058 0.029933 0.790567 N\n0.819058 0.470067 0.709433 N\n0.680942 0.529933 0.209433 N\n0.180942 0.970067 0.290567 N\n0.547990 0.876315 0.270200 N\n0.047990 0.623685 0.229800 N\n0.452010 0.376315 0.729800 N\n0.952010 0.123685 0.770200 N\n0.452010 0.123685 0.729800 N\n0.952010 0.376315 0.770200 N\n0.547990 0.623685 0.270200 N\n0.047990 0.876315 0.229800 N\n0.139464 0.879278 0.939669 Cl\n0.639464 0.620722 0.560331 Cl\n0.860536 0.379278 0.060331 Cl\n0.360536 0.120722 0.439669 Cl\n0.860536 0.120722 0.060331 Cl\n0.360536 0.379278 0.439669 Cl\n0.139464 0.620722 0.939669 Cl\n0.639464 0.879278 0.560331 Cl\n0.466180 0.750000 0.795145 Cl\n0.966180 0.750000 0.704855 Cl\n0.533820 0.250000 0.204855 Cl\n0.033820 0.250000 0.295145 Cl\n0.880209 0.750000 0.061881 Cl\n0.380209 0.750000 0.438119 Cl\n0.119791 0.250000 0.938119 Cl\n0.619791 0.250000 0.561881 Cl\n0.366877 0.750000 0.111391 Cl\n0.866877 0.750000 0.388609 Cl\n0.633123 0.250000 0.888609 Cl\n0.133123 0.250000 0.611391 Cl\n0.723888 0.979139 0.966467 O\n0.223888 0.520861 0.533533 O\n0.276112 0.479139 0.033533 O\n0.776112 0.020861 0.466467 O\n0.276112 0.020861 0.033533 O\n0.776112 0.479139 0.466467 O\n0.723888 0.520861 0.966467 O\n0.223888 0.979139 0.533533 O\n",
"nsites": 136,
"nelements": 6,
"elements": [
"Bi",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "Bi-C-Cl-H-N-O",
"density": 2.1505319910879757,
"density_atomic": 0.07432291472397226,
"volume": 1829.8528859516632,
"volume_molar": 8.102670330362605,
"formula_full": "Bi4 H56 C16 N32 Cl20 O8",
"formula_reduced": "BiH14C4N8Cl5O2",
"formula_anonymous": "AB2C4D5E8F14",
"energy": -799.04297996,
"energy_per_atom": -5.875316029117648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -769.71497996,
"band_gap": 3.5429,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2800495,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.691000Z",
"spacegroup": 62
}
]
}