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=12193",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12191",
"results": [
{
"id": "mp-1210421",
"created_at": "2022-09-04T14:45:12.209635Z",
"structure_string": "Na4 Ca4 Zr4 Fe4 Si8 O32 F4\n1.0\n10.052662 0.000000 0.000000\n0.000000 7.281622 0.000000\n0.000000 3.389316 10.410943\nNa Ca Zr Fe Si O F\n4 4 4 4 8 32 4\ndirect\n0.882750 0.662088 0.428278 Na\n0.117250 0.337912 0.571722 Na\n0.382750 0.337912 0.071722 Na\n0.617250 0.662088 0.928278 Na\n0.607044 0.474628 0.304161 Ca\n0.392956 0.525372 0.695839 Ca\n0.107044 0.525372 0.195839 Ca\n0.892956 0.474628 0.804161 Ca\n0.599662 0.978885 0.287167 Zr\n0.400338 0.021115 0.712833 Zr\n0.099662 0.021115 0.212833 Zr\n0.900338 0.978885 0.787167 Zr\n0.372528 0.866285 0.057823 Fe\n0.627472 0.133715 0.942177 Fe\n0.872528 0.133715 0.442177 Fe\n0.127472 0.866285 0.557823 Fe\n0.827996 0.329599 0.117507 Si\n0.172004 0.670401 0.882493 Si\n0.327996 0.670401 0.382493 Si\n0.672004 0.329599 0.617507 Si\n0.830626 0.780553 0.120136 Si\n0.169374 0.219447 0.879864 Si\n0.330626 0.219447 0.379864 Si\n0.669374 0.780553 0.620136 Si\n0.720132 0.907454 0.478662 O\n0.279868 0.092546 0.521338 O\n0.220132 0.092546 0.021338 O\n0.779868 0.907454 0.978662 O\n0.246357 0.794156 0.253171 O\n0.753643 0.205844 0.746829 O\n0.746357 0.205844 0.246829 O\n0.253643 0.794156 0.753171 O\n0.485813 0.730378 0.375483 O\n0.514187 0.269622 0.624517 O\n0.985813 0.269622 0.124517 O\n0.014187 0.730378 0.875483 O\n0.734400 0.783375 0.240979 O\n0.265600 0.216625 0.759021 O\n0.234400 0.216625 0.259021 O\n0.765600 0.783375 0.740979 O\n0.984024 0.821903 0.153424 O\n0.015976 0.178097 0.846576 O\n0.484024 0.178097 0.346576 O\n0.515976 0.821903 0.653424 O\n0.828741 0.549370 0.130341 O\n0.171259 0.450630 0.869659 O\n0.328741 0.450630 0.369659 O\n0.671259 0.549370 0.630341 O\n0.242681 0.663538 0.016665 O\n0.757319 0.336462 0.983335 O\n0.742681 0.336462 0.483335 O\n0.257319 0.663538 0.516665 O\n0.487289 0.958682 0.882710 O\n0.512711 0.041318 0.117290 O\n0.987289 0.041318 0.617290 O\n0.012711 0.958682 0.382710 O\n0.503637 0.589528 0.116709 F\n0.496363 0.410472 0.883291 F\n0.003637 0.410472 0.383291 F\n0.996363 0.589528 0.616709 F\n",
"nsites": 60,
"nelements": 7,
"elements": [
"Na",
"Ca",
"Zr",
"Fe",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Fe-Na-O-Si-Zr",
"density": 3.602273280013547,
"density_atomic": 0.07873212454711245,
"volume": 762.0777458392686,
"volume_molar": 7.648899092512632,
"formula_full": "Na4 Ca4 Zr4 Fe4 Si8 O32 F4",
"formula_reduced": "NaCaZrFeSi2O8F",
"formula_anonymous": "ABCDEF2G8",
"energy": -481.02136845,
"energy_per_atom": -8.0170228075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.16536845,
"band_gap": 3.7187,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.724000Z",
"spacegroup": 14
},
{
"id": "mp-1204443",
"created_at": "2022-09-04T14:44:00.852538Z",
"structure_string": "P4 H72 Pt4 C24 S12 Br4 F24\n1.0\n25.031113 0.000000 0.000000\n0.000000 8.721959 0.000000\n0.000000 2.224818 8.687962\nP H Pt C S Br F\n4 72 4 24 12 4 24\ndirect\n0.337055 0.993735 0.027913 P\n0.837055 0.506265 0.972087 P\n0.662945 0.006265 0.972087 P\n0.162945 0.493735 0.027913 P\n0.487087 0.044540 0.669745 H\n0.987087 0.455460 0.330255 H\n0.512913 0.955460 0.330255 H\n0.012913 0.544540 0.669745 H\n0.526307 0.062976 0.832114 H\n0.026307 0.437024 0.167886 H\n0.473693 0.937024 0.167886 H\n0.973693 0.562976 0.832114 H\n0.453906 0.060870 0.843796 H\n0.953906 0.439130 0.156204 H\n0.546094 0.939130 0.156204 H\n0.046094 0.560870 0.843796 H\n0.423555 0.784944 0.559925 H\n0.923555 0.715056 0.440075 H\n0.576445 0.215056 0.440075 H\n0.076445 0.284944 0.559925 H\n0.355027 0.755360 0.513805 H\n0.855027 0.744640 0.486195 H\n0.644973 0.244640 0.486195 H\n0.144973 0.255360 0.513805 H\n0.371087 0.821986 0.683746 H\n0.871087 0.678014 0.316254 H\n0.628913 0.178014 0.316254 H\n0.128913 0.321986 0.683746 H\n0.504552 0.490937 0.848316 H\n0.004552 0.009063 0.151684 H\n0.495448 0.509063 0.151684 H\n0.995448 0.990937 0.848316 H\n0.464574 0.324690 0.950256 H\n0.964574 0.175310 0.049744 H\n0.535426 0.675310 0.049744 H\n0.035426 0.824690 0.950256 H\n0.535492 0.302483 0.926771 H\n0.035492 0.197517 0.073229 H\n0.464508 0.697517 0.073229 H\n0.964508 0.802483 0.926771 H\n0.319883 0.398534 0.871905 H\n0.819883 0.101466 0.128095 H\n0.680117 0.601466 0.128095 H\n0.180117 0.898534 0.871905 H\n0.312933 0.608179 0.853545 H\n0.812933 0.891821 0.146455 H\n0.687067 0.391821 0.146455 H\n0.187067 0.108179 0.853545 H\n0.294416 0.525522 0.696548 H\n0.794416 0.974478 0.303452 H\n0.705584 0.474478 0.303452 H\n0.205584 0.025522 0.696548 H\n0.360289 0.605074 0.191548 H\n0.860289 0.894926 0.808452 H\n0.639711 0.394926 0.808452 H\n0.139711 0.105074 0.191548 H\n0.364645 0.396223 0.197737 H\n0.864645 0.103777 0.802263 H\n0.635355 0.603777 0.802263 H\n0.135355 0.896223 0.197737 H\n0.300547 0.494636 0.181028 H\n0.800547 0.005364 0.818972 H\n0.699453 0.505364 0.818972 H\n0.199453 0.994636 0.181028 H\n0.289212 0.217047 0.586607 H\n0.789212 0.282953 0.413393 H\n0.710788 0.782953 0.413393 H\n0.210788 0.717047 0.586607 H\n0.261390 0.282365 0.394269 H\n0.761390 0.217635 0.605731 H\n0.738610 0.717635 0.605731 H\n0.238610 0.782365 0.394269 H\n0.323200 0.173242 0.424964 H\n0.823200 0.326758 0.575036 H\n0.676800 0.826758 0.575036 H\n0.176800 0.673242 0.424964 H\n0.412096 0.386853 0.567909 Pt\n0.912096 0.113147 0.432091 Pt\n0.587904 0.613147 0.432091 Pt\n0.087904 0.886853 0.567909 Pt\n0.488870 0.095928 0.769265 C\n0.988870 0.404072 0.230735 C\n0.511130 0.904072 0.230735 C\n0.011130 0.595928 0.769265 C\n0.383917 0.748241 0.607399 C\n0.883917 0.751759 0.392601 C\n0.616083 0.251759 0.392601 C\n0.116083 0.248241 0.607399 C\n0.499063 0.362443 0.874700 C\n0.999063 0.137557 0.125300 C\n0.500937 0.637557 0.125300 C\n0.000937 0.862443 0.874700 C\n0.322093 0.516661 0.792936 C\n0.822093 0.983339 0.207064 C\n0.677907 0.483339 0.207064 C\n0.177907 0.016661 0.792936 C\n0.340946 0.489102 0.228972 C\n0.840946 0.010898 0.771028 C\n0.659054 0.510898 0.771028 C\n0.159054 0.989102 0.228972 C\n0.297966 0.259091 0.463125 C\n0.797966 0.240909 0.536875 C\n0.702034 0.740909 0.536875 C\n0.202034 0.759091 0.463125 C\n0.492336 0.308077 0.694383 S\n0.992336 0.191923 0.305617 S\n0.507664 0.691923 0.305617 S\n0.007664 0.808077 0.694383 S\n0.390153 0.548678 0.726326 S\n0.890153 0.951322 0.273674 S\n0.609847 0.451322 0.273674 S\n0.109847 0.048678 0.726326 S\n0.332348 0.446266 0.434794 S\n0.832348 0.053734 0.565206 S\n0.667652 0.553734 0.565206 S\n0.167652 0.946266 0.434794 S\n0.442838 0.225785 0.392666 Br\n0.942838 0.274215 0.607334 Br\n0.557162 0.774215 0.607334 Br\n0.057162 0.725785 0.392666 Br\n0.384673 0.126004 0.020433 F\n0.884673 0.373996 0.979567 F\n0.615327 0.873996 0.979567 F\n0.115327 0.626004 0.020433 F\n0.381541 0.874074 0.978830 F\n0.881541 0.625926 0.021170 F\n0.618459 0.125926 0.021170 F\n0.118459 0.374074 0.978830 F\n0.290548 0.861531 0.033697 F\n0.790548 0.638469 0.966303 F\n0.709452 0.138469 0.966303 F\n0.209452 0.361531 0.033697 F\n0.293845 0.113181 0.076500 F\n0.793845 0.386819 0.923500 F\n0.706155 0.886819 0.923500 F\n0.206155 0.613181 0.076500 F\n0.324138 0.070593 0.844328 F\n0.824138 0.429407 0.155672 F\n0.675862 0.929407 0.155672 F\n0.175862 0.570593 0.844328 F\n0.350959 0.916011 0.210274 F\n0.850959 0.583989 0.789726 F\n0.649041 0.083989 0.789726 F\n0.149041 0.416011 0.210274 F\n",
"nsites": 144,
"nelements": 7,
"elements": [
"P",
"H",
"Pt",
"C",
"S",
"Br",
"F"
],
"chemical_system": "Br-C-F-H-P-Pt-S",
"density": 2.1233590478228126,
"density_atomic": 0.07591898231254614,
"volume": 1896.758829131499,
"volume_molar": 7.932325456112969,
"formula_full": "P4 H72 Pt4 C24 S12 Br4 F24",
"formula_reduced": "PH18PtC6S3BrF6",
"formula_anonymous": "ABCD3E6F6G18",
"energy": -732.44949854,
"energy_per_atom": -5.086454850972222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -713.18949854,
"band_gap": 3.0185,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038352,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.179000Z",
"spacegroup": 14
},
{
"id": "mp-560581",
"created_at": "2022-09-04T14:43:45.342487Z",
"structure_string": "Li4 Be4 H32 C4 N4 O4 F16\n1.0\n4.920411 0.000000 0.000000\n0.000000 10.132170 0.000000\n0.000000 2.313224 12.466353\nLi Be H C N O F\n4 4 32 4 4 4 16\ndirect\n0.315140 0.853098 0.495860 Li\n0.684860 0.146902 0.504140 Li\n0.815140 0.646902 0.504140 Li\n0.184860 0.353098 0.495860 Li\n0.192631 0.126919 0.368138 Be\n0.692631 0.373081 0.631862 Be\n0.807369 0.873081 0.631862 Be\n0.307369 0.626919 0.368138 Be\n0.756246 0.923820 0.099875 H\n0.935590 0.051767 0.151585 H\n0.243754 0.076180 0.900125 H\n0.385252 0.168334 0.717386 H\n0.572264 0.043761 0.159713 H\n0.956016 0.838841 0.276211 H\n0.778260 0.954703 0.328838 H\n0.900241 0.249485 0.986338 H\n0.427736 0.956239 0.840287 H\n0.885252 0.331666 0.282614 H\n0.456016 0.661159 0.723789 H\n0.278260 0.545297 0.671162 H\n0.736659 0.257578 0.876766 H\n0.256246 0.576180 0.900125 H\n0.543984 0.338841 0.276211 H\n0.564410 0.551767 0.151585 H\n0.263341 0.742422 0.123234 H\n0.927736 0.543761 0.159713 H\n0.114748 0.668334 0.717386 H\n0.599759 0.749485 0.986338 H\n0.743754 0.423820 0.099875 H\n0.435590 0.448233 0.848415 H\n0.236659 0.242422 0.123234 H\n0.043984 0.161159 0.723789 H\n0.221740 0.045297 0.671162 H\n0.721740 0.454703 0.328838 H\n0.064410 0.948233 0.848415 H\n0.400241 0.250515 0.013662 H\n0.763341 0.757578 0.876766 H\n0.099759 0.750515 0.013662 H\n0.614748 0.831666 0.282614 H\n0.072264 0.456239 0.840287 H\n0.759324 0.984961 0.162619 C\n0.240676 0.015039 0.837381 C\n0.740676 0.484961 0.162619 C\n0.259324 0.515039 0.837381 C\n0.721265 0.396156 0.269766 N\n0.278735 0.603844 0.730234 N\n0.778735 0.896156 0.269766 N\n0.221265 0.103844 0.730234 N\n0.714730 0.250222 0.954827 O\n0.285270 0.749778 0.045173 O\n0.785270 0.750222 0.954827 O\n0.214730 0.249778 0.045173 O\n0.693822 0.015482 0.629547 F\n0.743351 0.769974 0.737871 F\n0.256649 0.230026 0.262129 F\n0.683211 0.813002 0.535337 F\n0.756649 0.269974 0.737871 F\n0.624506 0.617941 0.381682 F\n0.183211 0.686998 0.464663 F\n0.875494 0.117941 0.381682 F\n0.306178 0.984518 0.370453 F\n0.375494 0.382059 0.618318 F\n0.124506 0.882059 0.618318 F\n0.243351 0.730026 0.262129 F\n0.316789 0.186998 0.464663 F\n0.806178 0.515482 0.629547 F\n0.816789 0.313002 0.535337 F\n0.193822 0.484518 0.370453 F\n",
"nsites": 68,
"nelements": 7,
"elements": [
"Li",
"Be",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Be-C-F-H-Li-N-O",
"density": 1.5178787625642614,
"density_atomic": 0.1094121730725346,
"volume": 621.5030566564062,
"volume_molar": 5.504086602875197,
"formula_full": "Li4 Be4 H32 C4 N4 O4 F16",
"formula_reduced": "LiBeH8CNOF4",
"formula_anonymous": "ABCDEF4G8",
"energy": -361.25025887,
"energy_per_atom": -5.3125038069117645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.66625887,
"band_gap": 6.277200000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004067,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.191000Z",
"spacegroup": 14
},
{
"id": "mp-728749",
"created_at": "2022-09-04T14:44:21.134493Z",
"structure_string": "V8 P4 H40 C8 N8 O32 F4\n1.0\n8.409974 0.000000 0.000000\n0.000000 9.286775 0.000000\n0.000000 0.000000 12.612998\nV P H C N O F\n8 4 40 8 8 32 4\ndirect\n0.254836 0.567053 0.105544 V\n0.245164 0.432947 0.605544 V\n0.754836 0.932947 0.894456 V\n0.745164 0.067053 0.394456 V\n0.522796 0.293160 0.003828 V\n0.977204 0.706840 0.503828 V\n0.022796 0.206840 0.996172 V\n0.477204 0.793160 0.496172 V\n0.258584 0.567296 0.364463 P\n0.241416 0.432704 0.864463 P\n0.758584 0.932704 0.635537 P\n0.741416 0.067296 0.135537 P\n0.388133 0.166412 0.677896 H\n0.111867 0.833588 0.177896 H\n0.888133 0.333588 0.322104 H\n0.611867 0.666412 0.822104 H\n0.456829 0.994547 0.693082 H\n0.043171 0.005453 0.193082 H\n0.956829 0.505453 0.306918 H\n0.543171 0.494547 0.806918 H\n0.430664 0.101510 0.798606 H\n0.069336 0.898490 0.298606 H\n0.930664 0.398490 0.201394 H\n0.569336 0.601510 0.701394 H\n0.226495 0.739115 0.912719 H\n0.273505 0.260885 0.412719 H\n0.726495 0.760885 0.087281 H\n0.773505 0.239115 0.587281 H\n0.194488 0.917900 0.935006 H\n0.305512 0.082100 0.435006 H\n0.694488 0.582100 0.064994 H\n0.805512 0.417900 0.564994 H\n0.377018 0.855542 0.899040 H\n0.122982 0.144458 0.399040 H\n0.877018 0.644458 0.100960 H\n0.622982 0.355542 0.600960 H\n0.292098 0.792167 0.727431 H\n0.207902 0.207833 0.227431 H\n0.792098 0.707833 0.272569 H\n0.707902 0.292167 0.772569 H\n0.091181 0.818165 0.762440 H\n0.408819 0.181835 0.262440 H\n0.591181 0.681835 0.237560 H\n0.908819 0.318165 0.737560 H\n0.149084 0.087456 0.788099 H\n0.350916 0.912544 0.288099 H\n0.649084 0.412544 0.211901 H\n0.850916 0.587456 0.711901 H\n0.161192 0.020449 0.657150 H\n0.338808 0.979551 0.157150 H\n0.661192 0.479551 0.342850 H\n0.838808 0.520449 0.842850 H\n0.211408 0.860520 0.773517 C\n0.288592 0.139480 0.273517 C\n0.711408 0.639480 0.226483 C\n0.788592 0.360520 0.726483 C\n0.216171 0.015395 0.735648 C\n0.283829 0.984605 0.235648 C\n0.716171 0.484605 0.264352 C\n0.783829 0.515395 0.764352 C\n0.382569 0.072316 0.725751 N\n0.117431 0.927684 0.225751 N\n0.882569 0.427684 0.274249 N\n0.617431 0.572316 0.774249 N\n0.254011 0.843676 0.887941 N\n0.245989 0.156324 0.387941 N\n0.754011 0.656324 0.112059 N\n0.745989 0.343676 0.612059 N\n0.232782 0.555989 0.946648 O\n0.267218 0.444011 0.446648 O\n0.732782 0.944011 0.053352 O\n0.767218 0.055989 0.553352 O\n0.100242 0.327029 0.880327 O\n0.399758 0.672971 0.380327 O\n0.600242 0.172971 0.119673 O\n0.899758 0.827029 0.619673 O\n0.232142 0.502426 0.753687 O\n0.267858 0.497574 0.253687 O\n0.732142 0.997574 0.246313 O\n0.767858 0.002426 0.746313 O\n0.403089 0.350862 0.872118 O\n0.096911 0.649138 0.372118 O\n0.903089 0.149138 0.127882 O\n0.596911 0.850862 0.627882 O\n0.912922 0.167653 0.378456 O\n0.587078 0.832347 0.878456 O\n0.412922 0.332347 0.621544 O\n0.087078 0.667653 0.121544 O\n0.603434 0.186625 0.393679 O\n0.896566 0.813375 0.893679 O\n0.103434 0.313375 0.606321 O\n0.396566 0.686625 0.106321 O\n0.883134 0.121371 0.921499 O\n0.616866 0.878629 0.421499 O\n0.383134 0.378629 0.078501 O\n0.116866 0.621371 0.578501 O\n0.173906 0.096271 0.010459 O\n0.326094 0.903729 0.510459 O\n0.673906 0.403729 0.989541 O\n0.826094 0.596271 0.489541 O\n0.548838 0.123433 0.917225 F\n0.951162 0.876567 0.417225 F\n0.048838 0.376567 0.082775 F\n0.451162 0.623433 0.582775 F\n",
"nsites": 104,
"nelements": 7,
"elements": [
"V",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-P-V",
"density": 2.3057503935357175,
"density_atomic": 0.10557362544956952,
"volume": 985.0945210712574,
"volume_molar": 5.7042094882652865,
"formula_full": "V8 P4 H40 C8 N8 O32 F4",
"formula_reduced": "V2PH10C2N2O8F",
"formula_anonymous": "ABC2D2E2F8G10",
"energy": -679.6173537300001,
"energy_per_atom": -6.5347822474038475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -639.29735373,
"band_gap": 2.7561,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.373000Z",
"spacegroup": 19
},
{
"id": "mp-1195007",
"created_at": "2022-09-04T14:44:28.099220Z",
"structure_string": "Al8 Zn8 B40 H128 C32 N32 O80\n1.0\n13.633057 0.000000 0.000000\n-0.000000 14.094858 0.000000\n0.000000 0.000000 16.489031\nAl Zn B H C N O\n8 8 40 128 32 32 80\ndirect\n0.776402 0.566800 0.843090 Al\n0.276402 0.933200 0.156910 Al\n0.223598 0.066800 0.656910 Al\n0.723598 0.433200 0.343090 Al\n0.223598 0.433200 0.156910 Al\n0.723598 0.066800 0.843090 Al\n0.776402 0.933200 0.343090 Al\n0.276402 0.566800 0.656910 Al\n0.709043 0.872612 0.606156 Zn\n0.209043 0.627388 0.393844 Zn\n0.290957 0.372612 0.893844 Zn\n0.790957 0.127388 0.106156 Zn\n0.290957 0.127388 0.393844 Zn\n0.790957 0.372612 0.606156 Zn\n0.709043 0.627388 0.106156 Zn\n0.209043 0.872612 0.893844 Zn\n0.489474 0.629182 0.639298 B\n0.989474 0.870818 0.360702 B\n0.510526 0.129182 0.860702 B\n0.010526 0.370818 0.139298 B\n0.510526 0.370818 0.360702 B\n0.010526 0.129182 0.639298 B\n0.489474 0.870818 0.139298 B\n0.989474 0.629182 0.860702 B\n0.657259 0.612069 0.691627 B\n0.157259 0.887931 0.308373 B\n0.342741 0.112069 0.808373 B\n0.842741 0.387931 0.191627 B\n0.342741 0.387931 0.308373 B\n0.842741 0.112069 0.691627 B\n0.657259 0.887931 0.191627 B\n0.157259 0.612069 0.808373 B\n0.630770 0.673890 0.550687 B\n0.130770 0.826110 0.449313 B\n0.369230 0.173890 0.949313 B\n0.869230 0.326110 0.050687 B\n0.369230 0.326110 0.449313 B\n0.869230 0.173890 0.550687 B\n0.630770 0.826110 0.050687 B\n0.130770 0.673890 0.949313 B\n0.685023 0.623019 0.410594 B\n0.185023 0.876981 0.589406 B\n0.314977 0.123019 0.089406 B\n0.814977 0.376981 0.910594 B\n0.314977 0.376981 0.589406 B\n0.814977 0.123019 0.410594 B\n0.685023 0.876981 0.910594 B\n0.185023 0.623019 0.089406 B\n0.683233 0.792875 0.441000 B\n0.183233 0.707125 0.559000 B\n0.316767 0.292876 0.059000 B\n0.816767 0.207124 0.941000 B\n0.316767 0.207124 0.559000 B\n0.816767 0.292876 0.441000 B\n0.683233 0.707125 0.941000 B\n0.183233 0.792875 0.059000 B\n0.947309 0.931315 0.653854 H\n0.447309 0.568685 0.346146 H\n0.052691 0.431315 0.846146 H\n0.552691 0.068685 0.153854 H\n0.052691 0.068685 0.346146 H\n0.552691 0.431315 0.653854 H\n0.947309 0.568685 0.153854 H\n0.447309 0.931315 0.846146 H\n0.995415 0.840250 0.590834 H\n0.495415 0.659750 0.409166 H\n0.004585 0.340250 0.909166 H\n0.504585 0.159750 0.090834 H\n0.004585 0.159750 0.409166 H\n0.504585 0.340250 0.590834 H\n0.995415 0.659750 0.090834 H\n0.495415 0.840250 0.909166 H\n0.875757 0.724916 0.644721 H\n0.375757 0.775084 0.355279 H\n0.124243 0.224916 0.855279 H\n0.624243 0.275084 0.144721 H\n0.124243 0.275084 0.355279 H\n0.624243 0.224916 0.644721 H\n0.875757 0.775084 0.144721 H\n0.375757 0.724916 0.855279 H\n0.938561 0.778479 0.726691 H\n0.438561 0.721521 0.273309 H\n0.061439 0.278479 0.773309 H\n0.561439 0.221521 0.226691 H\n0.061439 0.221521 0.273309 H\n0.561439 0.278479 0.726691 H\n0.938561 0.721521 0.226691 H\n0.438561 0.778479 0.773309 H\n0.577440 0.066916 0.671907 H\n0.077440 0.433084 0.328093 H\n0.422560 0.566916 0.828093 H\n0.922560 0.933084 0.171907 H\n0.422560 0.933084 0.328093 H\n0.922560 0.566916 0.671907 H\n0.577440 0.433084 0.171907 H\n0.077440 0.066916 0.828093 H\n0.512176 0.075838 0.579141 H\n0.012176 0.424162 0.420859 H\n0.487824 0.575838 0.920859 H\n0.987824 0.924162 0.079141 H\n0.487824 0.924162 0.420859 H\n0.987824 0.575838 0.579141 H\n0.512176 0.424162 0.079141 H\n0.012176 0.075838 0.920859 H\n0.477325 0.903487 0.580909 H\n0.977325 0.596513 0.419091 H\n0.522675 0.403487 0.919091 H\n0.022675 0.096513 0.080909 H\n0.522675 0.096513 0.419091 H\n0.022675 0.403487 0.580909 H\n0.477325 0.596513 0.080909 H\n0.977325 0.903487 0.919091 H\n0.441145 0.957009 0.674268 H\n0.941145 0.542991 0.325732 H\n0.558855 0.457009 0.825732 H\n0.058855 0.042991 0.174268 H\n0.558855 0.042991 0.325732 H\n0.058855 0.457009 0.674268 H\n0.441145 0.542991 0.174268 H\n0.941145 0.957009 0.825732 H\n0.755224 0.767103 0.735221 H\n0.255224 0.732897 0.264779 H\n0.244776 0.267103 0.764779 H\n0.744776 0.232897 0.235221 H\n0.244776 0.232897 0.264779 H\n0.744776 0.267103 0.735221 H\n0.755224 0.732897 0.235221 H\n0.255224 0.767103 0.764779 H\n0.794287 0.874990 0.750225 H\n0.294287 0.625010 0.249775 H\n0.205713 0.374990 0.749775 H\n0.705713 0.125010 0.250225 H\n0.205713 0.125010 0.249775 H\n0.705713 0.374990 0.750225 H\n0.794287 0.625010 0.250225 H\n0.294287 0.874990 0.749775 H\n0.862632 0.961022 0.537634 H\n0.362632 0.538978 0.462366 H\n0.137368 0.461022 0.962366 H\n0.637368 0.038978 0.037634 H\n0.137368 0.038978 0.462366 H\n0.637368 0.461022 0.537634 H\n0.862632 0.538978 0.037634 H\n0.362632 0.961022 0.962366 H\n0.865193 0.851675 0.506640 H\n0.365193 0.648325 0.493360 H\n0.134807 0.351675 0.993360 H\n0.634807 0.148325 0.006640 H\n0.134807 0.148325 0.493360 H\n0.634807 0.351675 0.506640 H\n0.865193 0.648325 0.006640 H\n0.365193 0.851675 0.993360 H\n0.645930 0.001288 0.512008 H\n0.145930 0.498712 0.487992 H\n0.354070 0.501288 0.987992 H\n0.854070 0.998712 0.012008 H\n0.354070 0.998712 0.487992 H\n0.854070 0.501288 0.512008 H\n0.645930 0.498712 0.012008 H\n0.145930 0.001288 0.987992 H\n0.705339 0.059569 0.584288 H\n0.205339 0.440431 0.415712 H\n0.294661 0.559569 0.915712 H\n0.794661 0.940431 0.084288 H\n0.294661 0.940431 0.415712 H\n0.794661 0.559569 0.584288 H\n0.705339 0.440431 0.084288 H\n0.205339 0.059569 0.915712 H\n0.587405 0.891024 0.734138 H\n0.087405 0.608976 0.265862 H\n0.412595 0.391024 0.765862 H\n0.912595 0.108976 0.234138 H\n0.412595 0.108976 0.265862 H\n0.912595 0.391024 0.734138 H\n0.587405 0.608976 0.234138 H\n0.087405 0.891024 0.765862 H\n0.544208 0.804171 0.675813 H\n0.044208 0.695829 0.324187 H\n0.455792 0.304171 0.824187 H\n0.955792 0.195829 0.175813 H\n0.455792 0.195829 0.324187 H\n0.955792 0.304171 0.675813 H\n0.544208 0.695829 0.175813 H\n0.044208 0.804171 0.824187 H\n0.928219 0.867031 0.619549 C\n0.428219 0.632969 0.380451 C\n0.071781 0.367031 0.880451 C\n0.571781 0.132969 0.119549 C\n0.071781 0.132969 0.380451 C\n0.571781 0.367031 0.619549 C\n0.928219 0.632969 0.119549 C\n0.428219 0.867031 0.880451 C\n0.886621 0.792221 0.677027 C\n0.386621 0.707779 0.322973 C\n0.113379 0.292221 0.822973 C\n0.613379 0.207779 0.177027 C\n0.113379 0.207779 0.322973 C\n0.613379 0.292221 0.677027 C\n0.886621 0.707779 0.177027 C\n0.386621 0.792221 0.822973 C\n0.560299 0.029390 0.615228 C\n0.060299 0.470610 0.384772 C\n0.439701 0.529390 0.884772 C\n0.939701 0.970610 0.115228 C\n0.439701 0.970610 0.384772 C\n0.939701 0.529390 0.615228 C\n0.560299 0.470610 0.115228 C\n0.060299 0.029390 0.884772 C\n0.504595 0.938442 0.636150 C\n0.004595 0.561558 0.363850 C\n0.495405 0.438442 0.863850 C\n0.995405 0.061558 0.136150 C\n0.495405 0.061558 0.363850 C\n0.995405 0.438442 0.636150 C\n0.504595 0.561558 0.136150 C\n0.004595 0.938442 0.863850 C\n0.789712 0.822533 0.707159 N\n0.289712 0.677467 0.292841 N\n0.210288 0.322533 0.792841 N\n0.710288 0.177467 0.207159 N\n0.210288 0.177467 0.292841 N\n0.710288 0.322533 0.707159 N\n0.789712 0.677467 0.207159 N\n0.289712 0.822533 0.792841 N\n0.854462 0.892214 0.557384 N\n0.354462 0.607786 0.442616 N\n0.145538 0.392214 0.942616 N\n0.645538 0.107786 0.057384 N\n0.145538 0.107786 0.442616 N\n0.645538 0.392214 0.557384 N\n0.854462 0.607786 0.057384 N\n0.354462 0.892214 0.942616 N\n0.653614 0.007696 0.573526 N\n0.153614 0.492304 0.426474 N\n0.346386 0.507696 0.926474 N\n0.846386 0.992304 0.073526 N\n0.346386 0.992304 0.426474 N\n0.846386 0.507696 0.573526 N\n0.653614 0.492304 0.073526 N\n0.153614 0.007696 0.926474 N\n0.572254 0.871258 0.675697 N\n0.072254 0.628742 0.324303 N\n0.427746 0.371258 0.824303 N\n0.927746 0.128742 0.175697 N\n0.427746 0.128742 0.324303 N\n0.927746 0.371258 0.675697 N\n0.572254 0.628742 0.175697 N\n0.072254 0.871258 0.824303 N\n0.392578 0.616963 0.650911 O\n0.892578 0.883037 0.349089 O\n0.607422 0.116963 0.849089 O\n0.107422 0.383037 0.150911 O\n0.607422 0.383037 0.349089 O\n0.107422 0.116963 0.650911 O\n0.392578 0.883037 0.150911 O\n0.892578 0.616963 0.849089 O\n0.555693 0.599161 0.700255 O\n0.055693 0.900839 0.299745 O\n0.444307 0.099161 0.799745 O\n0.944307 0.400839 0.200255 O\n0.444307 0.400839 0.299745 O\n0.944307 0.099161 0.700255 O\n0.555693 0.900839 0.200255 O\n0.055693 0.599161 0.799745 O\n0.720572 0.583560 0.749388 O\n0.220572 0.916440 0.250612 O\n0.279428 0.083560 0.750612 O\n0.779428 0.416440 0.249388 O\n0.279428 0.416440 0.250612 O\n0.779428 0.083560 0.749388 O\n0.720572 0.916440 0.249388 O\n0.220572 0.583560 0.750612 O\n0.525963 0.673583 0.571054 O\n0.025963 0.826417 0.428946 O\n0.474037 0.173583 0.928946 O\n0.974037 0.326417 0.071054 O\n0.474037 0.326417 0.428946 O\n0.974037 0.173583 0.571054 O\n0.525963 0.826417 0.071054 O\n0.025963 0.673583 0.928946 O\n0.692962 0.653415 0.621535 O\n0.192962 0.846585 0.378465 O\n0.307038 0.153415 0.878465 O\n0.807038 0.346585 0.121535 O\n0.307038 0.346585 0.378465 O\n0.807038 0.153415 0.621535 O\n0.692962 0.846585 0.121535 O\n0.192962 0.653415 0.878465 O\n0.652972 0.602330 0.487515 O\n0.152972 0.897670 0.512485 O\n0.347028 0.102330 0.012485 O\n0.847028 0.397670 0.987515 O\n0.347028 0.397670 0.512485 O\n0.847028 0.102330 0.487515 O\n0.652972 0.897670 0.987515 O\n0.152972 0.602330 0.012485 O\n0.658575 0.772222 0.521356 O\n0.158575 0.727778 0.478644 O\n0.341425 0.272222 0.978644 O\n0.841425 0.227778 0.021356 O\n0.341425 0.227778 0.478644 O\n0.841425 0.272222 0.521356 O\n0.658575 0.727778 0.021356 O\n0.158575 0.772222 0.978644 O\n0.712818 0.556738 0.355729 O\n0.212818 0.943262 0.644271 O\n0.287182 0.056738 0.144271 O\n0.787182 0.443262 0.855729 O\n0.287182 0.443262 0.644271 O\n0.787182 0.056738 0.355729 O\n0.712818 0.943262 0.855729 O\n0.212818 0.556738 0.144271 O\n0.690436 0.718775 0.385506 O\n0.190436 0.781225 0.614494 O\n0.309564 0.218775 0.114494 O\n0.809564 0.281225 0.885506 O\n0.309564 0.281225 0.614494 O\n0.809564 0.218775 0.385506 O\n0.690436 0.781225 0.885506 O\n0.190436 0.718775 0.114494 O\n0.702314 0.883840 0.420667 O\n0.202314 0.616160 0.579333 O\n0.297686 0.383840 0.079333 O\n0.797686 0.116160 0.920667 O\n0.297686 0.116160 0.579333 O\n0.797686 0.383840 0.420667 O\n0.702314 0.616160 0.920667 O\n0.202314 0.883840 0.079333 O\n",
"nsites": 328,
"nelements": 7,
"elements": [
"Al",
"Zn",
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-B-C-H-N-O-Zn",
"density": 1.7887418798798134,
"density_atomic": 0.10352011691638087,
"volume": 3168.4662824032976,
"volume_molar": 5.817362788398344,
"formula_full": "Al8 Zn8 B40 H128 C32 N32 O80",
"formula_reduced": "AlZnB5H16C4(N2O5)2",
"formula_anonymous": "ABC4D4E5F10G16",
"energy": -2140.4298663,
"energy_per_atom": -6.5257008118902435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2073.9178663,
"band_gap": 4.4958,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002151,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.668000Z",
"spacegroup": 61
},
{
"id": "mp-1223878",
"created_at": "2022-09-04T14:44:19.887964Z",
"structure_string": "K2 Al1 Fe1 B2 P4 H2 O18\n1.0\n5.098297 0.007154 0.851843\n0.412200 8.181446 0.487531\n-0.024664 0.042931 8.344316\nK Al Fe B P H O\n2 1 1 2 4 2 18\ndirect\n0.277392 0.172554 0.382453 K\n0.724537 0.826483 0.616830 K\n0.732785 0.303487 0.691946 Al\n0.268109 0.694236 0.310290 Fe\n0.878238 0.233324 0.052830 B\n0.124020 0.768993 0.943708 B\n0.779690 0.435502 0.316664 P\n0.215194 0.554733 0.689653 P\n0.202327 0.088637 0.800947 P\n0.800759 0.918619 0.196432 P\n0.551302 0.358060 0.984665 H\n0.452359 0.639708 0.007144 H\n0.131869 0.173663 0.966488 O\n0.872605 0.828343 0.034271 O\n0.752896 0.306013 0.461151 O\n0.251629 0.689480 0.549718 O\n0.504796 0.491124 0.276652 O\n0.488452 0.488439 0.723148 O\n0.970915 0.109506 0.704805 O\n0.031012 0.905961 0.293063 O\n0.457582 0.152610 0.706622 O\n0.551339 0.854748 0.297748 O\n0.940275 0.351918 0.163710 O\n0.061464 0.643609 0.841412 O\n0.264525 0.901968 0.839044 O\n0.728007 0.102042 0.151369 O\n0.715206 0.306435 0.932705 O\n0.295013 0.698586 0.058828 O\n0.039251 0.422617 0.658540 O\n0.936451 0.578603 0.347164 O\n",
"nsites": 30,
"nelements": 7,
"elements": [
"K",
"Al",
"Fe",
"B",
"P",
"H",
"O"
],
"chemical_system": "Al-B-Fe-H-K-O-P",
"density": 2.8456221471645082,
"density_atomic": 0.08617989992741415,
"volume": 348.1090141119657,
"volume_molar": 6.9878716093569455,
"formula_full": "K2 Al1 Fe1 B2 P4 H2 O18",
"formula_reduced": "K2AlFeB2P4(HO9)2",
"formula_anonymous": "ABC2D2E2F4G18",
"energy": -223.58563364000003,
"energy_per_atom": -7.452854454666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.96363364,
"band_gap": 2.8099,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0003708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.463000Z",
"spacegroup": 1
},
{
"id": "mp-1195904",
"created_at": "2022-09-04T14:44:55.551989Z",
"structure_string": "Al2 Zn2 B10 H42 C12 N10 O20\n1.0\n3.840842 8.430611 0.000000\n-3.840842 8.430611 0.000000\n0.000000 6.310486 13.752245\nAl Zn B H C N O\n2 2 10 42 12 10 20\ndirect\n0.584728 0.619711 0.038337 Al\n0.619711 0.584728 0.538337 Al\n0.851373 0.938674 0.726127 Zn\n0.938674 0.851373 0.226127 Zn\n0.448957 0.525518 0.927935 B\n0.525518 0.448957 0.427935 B\n0.492022 0.507685 0.761689 B\n0.507685 0.492022 0.261689 B\n0.313689 0.386085 0.900095 B\n0.386085 0.313689 0.400095 B\n0.030219 0.369563 0.974109 B\n0.369563 0.030219 0.474109 B\n0.365030 0.063549 0.975335 B\n0.063549 0.365030 0.475335 B\n0.019097 0.915889 0.933905 H\n0.915889 0.019097 0.433905 H\n0.803435 0.139066 0.893455 H\n0.139066 0.803435 0.393455 H\n0.083139 0.122716 0.785472 H\n0.122716 0.083139 0.285472 H\n0.198815 0.887041 0.767850 H\n0.887041 0.198815 0.267850 H\n0.402006 0.081755 0.772474 H\n0.081755 0.402006 0.272474 H\n0.373184 0.160758 0.648403 H\n0.160758 0.373184 0.148403 H\n0.690242 0.857865 0.606968 H\n0.857865 0.690242 0.106968 H\n0.541183 0.800052 0.700529 H\n0.800052 0.541183 0.200529 H\n0.905180 0.497911 0.686349 H\n0.497911 0.905180 0.186349 H\n0.027331 0.470126 0.766038 H\n0.470126 0.027331 0.266038 H\n0.202478 0.484554 0.594686 H\n0.484554 0.202478 0.094686 H\n0.987883 0.705961 0.557871 H\n0.705961 0.987883 0.057871 H\n0.728511 0.946623 0.906802 H\n0.946623 0.728511 0.406802 H\n0.958141 0.743310 0.892361 H\n0.743310 0.958141 0.392361 H\n0.050060 0.098872 0.631966 H\n0.098872 0.050060 0.131966 H\n0.843779 0.250497 0.696502 H\n0.250497 0.843779 0.196502 H\n0.510676 0.266202 0.710559 H\n0.266202 0.510676 0.210559 H\n0.610435 0.204578 0.602700 H\n0.204578 0.610435 0.102700 H\n0.151243 0.797037 0.579841 H\n0.797037 0.151243 0.079841 H\n0.209219 0.641639 0.682710 H\n0.641639 0.209219 0.182710 H\n0.711311 0.711266 0.813768 H\n0.711266 0.711311 0.313768 H\n0.933263 0.995681 0.875871 C\n0.995681 0.933263 0.375871 C\n0.056265 0.027058 0.779951 C\n0.027058 0.056265 0.279951 C\n0.479608 0.073819 0.696682 C\n0.073819 0.479608 0.196682 C\n0.617597 0.863408 0.683578 C\n0.863408 0.617597 0.183578 C\n0.943735 0.569326 0.707133 C\n0.569326 0.943735 0.207133 C\n0.065877 0.618237 0.618982 C\n0.618237 0.065877 0.118982 C\n0.867965 0.892440 0.868330 N\n0.892440 0.867965 0.368330 N\n0.958697 0.105727 0.698488 N\n0.105727 0.958697 0.198488 N\n0.590297 0.150279 0.675710 N\n0.150279 0.590297 0.175710 N\n0.101419 0.733468 0.641806 N\n0.733468 0.101419 0.141806 N\n0.767406 0.747293 0.743868 N\n0.747293 0.767406 0.243868 N\n0.476729 0.573364 0.990727 O\n0.573364 0.476729 0.490727 O\n0.533721 0.542321 0.828232 O\n0.542321 0.533721 0.328232 O\n0.569597 0.531843 0.666238 O\n0.531843 0.569597 0.166238 O\n0.335453 0.462754 0.959784 O\n0.462754 0.335453 0.459784 O\n0.376362 0.445756 0.794127 O\n0.445756 0.376362 0.294127 O\n0.105982 0.470221 0.917751 O\n0.470221 0.105982 0.417751 O\n0.436048 0.170149 0.924956 O\n0.170149 0.436048 0.424956 O\n0.837102 0.458032 0.003143 O\n0.458032 0.837102 0.503143 O\n0.160317 0.164190 0.001928 O\n0.164190 0.160317 0.501928 O\n0.487934 0.867088 0.999939 O\n0.867088 0.487934 0.499939 O\n",
"nsites": 98,
"nelements": 7,
"elements": [
"Al",
"Zn",
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-B-C-H-N-O-Zn",
"density": 1.7515165392921934,
"density_atomic": 0.11003655530666784,
"volume": 890.613121492922,
"volume_molar": 5.4728546738095485,
"formula_full": "Al2 Zn2 B10 H42 C12 N10 O20",
"formula_reduced": "AlZnB5H21C6(NO2)5",
"formula_anonymous": "ABC5D5E6F10G21",
"energy": -626.14312936,
"energy_per_atom": -6.389215605714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -608.79312936,
"band_gap": 4.6496,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013368,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.727000Z",
"spacegroup": 9
},
{
"id": "mp-698252",
"created_at": "2022-09-04T14:44:58.017434Z",
"structure_string": "K4 V8 H8 C32 N8 O20 F20\n1.0\n8.573840 0.000000 0.000000\n0.000000 11.826234 0.000000\n0.000000 0.000000 17.085887\nK V H C N O F\n4 8 8 32 8 20 20\ndirect\n0.181363 0.498409 0.250000 K\n0.318637 0.998409 0.250000 K\n0.818637 0.501591 0.750000 K\n0.681363 0.001591 0.750000 K\n0.023194 0.785568 0.338107 V\n0.476806 0.285568 0.161893 V\n0.976806 0.214432 0.838107 V\n0.523194 0.714432 0.661893 V\n0.976806 0.214432 0.661893 V\n0.523194 0.714432 0.838107 V\n0.023194 0.785568 0.161893 V\n0.476806 0.285568 0.338107 V\n0.680770 0.064093 0.250000 H\n0.819230 0.564093 0.250000 H\n0.319230 0.935907 0.750000 H\n0.180770 0.435907 0.750000 H\n0.762395 0.948191 0.250000 H\n0.737605 0.448191 0.250000 H\n0.237605 0.051809 0.750000 H\n0.262395 0.551809 0.750000 H\n0.408955 0.638025 0.122189 C\n0.091045 0.138025 0.377811 C\n0.591045 0.361975 0.622189 C\n0.908955 0.861975 0.877811 C\n0.591045 0.361975 0.877811 C\n0.908955 0.861975 0.622189 C\n0.408955 0.638025 0.377811 C\n0.091045 0.138025 0.122189 C\n0.518068 0.687775 0.082172 C\n0.981932 0.187775 0.417828 C\n0.481932 0.312225 0.582172 C\n0.018068 0.812225 0.917828 C\n0.481932 0.312225 0.917828 C\n0.018068 0.812225 0.582172 C\n0.518068 0.687775 0.417828 C\n0.981932 0.187775 0.082172 C\n0.691600 0.670579 0.068930 C\n0.808400 0.170579 0.431070 C\n0.308400 0.329421 0.568930 C\n0.191600 0.829421 0.931070 C\n0.308400 0.329421 0.931070 C\n0.191600 0.829421 0.568930 C\n0.691600 0.670579 0.431070 C\n0.808400 0.170579 0.068930 C\n0.573477 0.809665 0.070570 C\n0.926523 0.309665 0.429430 C\n0.426523 0.190335 0.570570 C\n0.073477 0.690335 0.929430 C\n0.426523 0.190335 0.929430 C\n0.073477 0.690335 0.570570 C\n0.573477 0.809665 0.429430 C\n0.926523 0.309665 0.070570 C\n0.719967 0.779134 0.095478 N\n0.780033 0.279134 0.404522 N\n0.280033 0.220866 0.595478 N\n0.219967 0.720866 0.904522 N\n0.280033 0.220866 0.904522 N\n0.219967 0.720866 0.595478 N\n0.719967 0.779134 0.404522 N\n0.780033 0.279134 0.095478 N\n0.845679 0.840787 0.109171 O\n0.654321 0.340787 0.390829 O\n0.154321 0.159213 0.609171 O\n0.345679 0.659213 0.890829 O\n0.154321 0.159213 0.890829 O\n0.345679 0.659213 0.609171 O\n0.845679 0.840787 0.390829 O\n0.654321 0.340787 0.109171 O\n0.041969 0.662624 0.123362 O\n0.458031 0.162624 0.376638 O\n0.958031 0.337376 0.623362 O\n0.541969 0.837376 0.876638 O\n0.958031 0.337376 0.876638 O\n0.541969 0.837376 0.623362 O\n0.041969 0.662624 0.376638 O\n0.458031 0.162624 0.123362 O\n0.658943 0.983145 0.250000 O\n0.841057 0.483145 0.250000 O\n0.341057 0.016855 0.750000 O\n0.158943 0.516855 0.750000 O\n0.887150 0.720561 0.250000 F\n0.612850 0.220561 0.250000 F\n0.112850 0.279439 0.750000 F\n0.387150 0.779439 0.750000 F\n0.171975 0.753436 0.250000 F\n0.328025 0.253436 0.250000 F\n0.828025 0.246564 0.750000 F\n0.671975 0.746564 0.750000 F\n0.986628 0.909546 0.250000 F\n0.513372 0.409546 0.250000 F\n0.013372 0.090454 0.750000 F\n0.486628 0.590454 0.750000 F\n0.167984 0.872770 0.118358 F\n0.332016 0.372770 0.381642 F\n0.832016 0.127230 0.618358 F\n0.667984 0.627230 0.881642 F\n0.832016 0.127230 0.881642 F\n0.667984 0.627230 0.618358 F\n0.167984 0.872770 0.381642 F\n0.332016 0.372770 0.118358 F\n",
"nsites": 100,
"nelements": 7,
"elements": [
"K",
"V",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-K-N-O-V",
"density": 1.6949453055002972,
"density_atomic": 0.05772190126533541,
"volume": 1732.4446667188088,
"volume_molar": 10.433025641891955,
"formula_full": "K4 V8 H8 C32 N8 O20 F20",
"formula_reduced": "KV2H2C8N2(OF)5",
"formula_anonymous": "AB2C2D2E5F5G8",
"energy": -650.64347648,
"energy_per_atom": -6.5064347648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -609.74347648,
"band_gap": 0.3880999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3298189,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.666000Z",
"spacegroup": 62
},
{
"id": "mp-743972",
"created_at": "2022-09-04T14:48:19.525717Z",
"structure_string": "K2 Na1 Nb2 Fe7 Si8 H4 O31\n1.0\n5.505184 0.000000 0.000000\n-0.989266 11.803127 0.000000\n-2.649842 -4.937908 10.725574\nK Na Nb Fe Si H O\n2 1 2 7 8 4 31\ndirect\n0.627399 0.491109 0.757732 K\n0.372601 0.508891 0.242268 K\n0.000000 0.500000 0.500000 Na\n0.569964 0.683610 0.582757 Nb\n0.430036 0.316390 0.417243 Nb\n0.500000 0.000000 0.000000 Fe\n0.916634 0.981262 0.848363 Fe\n0.083366 0.018738 0.151637 Fe\n0.356822 0.977379 0.704750 Fe\n0.643178 0.022621 0.295250 Fe\n0.774852 0.984598 0.568243 Fe\n0.225148 0.015402 0.431757 Fe\n0.679817 0.241050 0.947468 Si\n0.320183 0.758950 0.052532 Si\n0.120612 0.236452 0.821764 Si\n0.879388 0.763548 0.178236 Si\n0.992000 0.256893 0.566772 Si\n0.008000 0.743107 0.433228 Si\n0.823977 0.265919 0.220158 Si\n0.176023 0.734081 0.779842 Si\n0.240658 0.185768 0.078002 H\n0.759342 0.814232 0.921998 H\n0.539078 0.178499 0.652995 H\n0.460922 0.821501 0.347005 H\n0.355032 0.122530 0.335540 O\n0.644968 0.877470 0.664460 O\n0.770254 0.115127 0.178333 O\n0.229746 0.884873 0.821667 O\n0.196120 0.095413 0.035344 O\n0.803880 0.904587 0.964656 O\n0.621818 0.090104 0.888838 O\n0.378182 0.909896 0.111162 O\n0.066115 0.084432 0.757142 O\n0.933885 0.915568 0.242858 O\n0.486230 0.088456 0.613413 O\n0.513770 0.911544 0.386587 O\n0.924382 0.106085 0.483020 O\n0.075618 0.893915 0.516980 O\n0.637252 0.332820 0.303426 O\n0.362748 0.667180 0.696574 O\n0.116378 0.330609 0.296371 O\n0.883622 0.669391 0.703629 O\n0.763096 0.304344 0.099658 O\n0.236904 0.695656 0.900342 O\n0.918926 0.292081 0.904813 O\n0.081074 0.707919 0.095187 O\n0.420138 0.294513 0.906650 O\n0.579862 0.705487 0.093350 O\n0.081050 0.294753 0.718763 O\n0.918950 0.705247 0.281237 O\n0.231130 0.323346 0.540420 O\n0.768870 0.676654 0.459580 O\n0.754254 0.325279 0.546048 O\n0.245746 0.674721 0.453952 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 55,
"nelements": 7,
"elements": [
"K",
"Na",
"Nb",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Fe-H-K-Na-Nb-O-Si",
"density": 3.341927044775775,
"density_atomic": 0.07891748325950725,
"volume": 696.9304864822094,
"volume_molar": 7.630933617329349,
"formula_full": "K2 Na1 Nb2 Fe7 Si8 H4 O31",
"formula_reduced": "K2NaNb2Fe7Si8H4O31",
"formula_anonymous": "AB2C2D4E7F8G31",
"energy": -431.88874126,
"energy_per_atom": -7.852522568363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -394.79974126,
"band_gap": 0.1119000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.9999623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:08.478000Z",
"spacegroup": 2
},
{
"id": "mp-744190",
"created_at": "2022-09-04T14:48:15.814801Z",
"structure_string": "K4 Mo4 H24 C8 N2 O6 F18\n1.0\n6.418058 -10.648843 0.000000\n6.418058 10.648843 0.000000\n0.000000 0.000000 6.476062\nK Mo H C N O F\n4 4 24 8 2 6 18\ndirect\n0.282272 0.782272 0.070450 K\n0.782272 0.282272 0.929550 K\n0.997813 0.497813 0.415858 K\n0.497813 0.997813 0.584142 K\n0.148109 0.855007 0.564946 Mo\n0.855007 0.148109 0.435054 Mo\n0.648109 0.355007 0.435054 Mo\n0.355007 0.648109 0.564946 Mo\n0.350286 0.382131 0.232203 H\n0.382131 0.350286 0.767797 H\n0.850286 0.882131 0.767797 H\n0.882131 0.850286 0.232203 H\n0.191427 0.341836 0.214213 H\n0.341836 0.191427 0.785787 H\n0.691427 0.841836 0.785787 H\n0.841836 0.691427 0.214213 H\n0.293952 0.437200 0.022468 H\n0.437200 0.293952 0.977532 H\n0.793952 0.937200 0.977532 H\n0.937200 0.793952 0.022468 H\n0.142811 0.124576 0.234533 H\n0.124576 0.142811 0.765467 H\n0.642811 0.624576 0.765467 H\n0.624576 0.642811 0.234533 H\n0.302090 0.164056 0.235363 H\n0.164056 0.302090 0.764637 H\n0.802090 0.664056 0.764637 H\n0.664056 0.802090 0.235363 H\n0.204692 0.064155 0.042279 H\n0.064155 0.204692 0.957721 H\n0.704692 0.564155 0.957721 H\n0.564155 0.704692 0.042279 H\n0.273911 0.360846 0.127026 C\n0.360846 0.273911 0.872974 C\n0.773911 0.860846 0.872974 C\n0.860846 0.773911 0.127026 C\n0.222325 0.143046 0.138977 C\n0.143046 0.222325 0.861023 C\n0.722325 0.643046 0.861023 C\n0.643046 0.722325 0.138977 C\n0.250182 0.250182 0.000000 N\n0.750182 0.750182 0.000000 N\n0.065069 0.932693 0.553840 O\n0.932693 0.065069 0.446160 O\n0.565069 0.432693 0.446160 O\n0.432693 0.565069 0.553840 O\n0.012692 0.512692 0.968765 O\n0.512692 0.012692 0.031235 O\n0.258570 0.945856 0.797872 F\n0.945856 0.258570 0.202128 F\n0.758570 0.445856 0.202128 F\n0.445856 0.758570 0.797872 F\n0.044196 0.725751 0.758093 F\n0.725751 0.044196 0.241907 F\n0.544196 0.225751 0.241907 F\n0.225751 0.544196 0.758093 F\n0.076021 0.739356 0.331708 F\n0.739356 0.076021 0.668292 F\n0.576021 0.239356 0.668292 F\n0.239356 0.576021 0.331708 F\n0.284127 0.953290 0.374271 F\n0.953290 0.284127 0.625729 F\n0.784127 0.453290 0.625729 F\n0.453290 0.784127 0.374271 F\n0.258457 0.758457 0.592335 F\n0.758457 0.258457 0.407665 F\n",
"nsites": 66,
"nelements": 7,
"elements": [
"K",
"Mo",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-K-Mo-N-O",
"density": 2.1129961252850578,
"density_atomic": 0.07455845162889309,
"volume": 885.2115160399,
"volume_molar": 8.077073260553448,
"formula_full": "K4 Mo4 H24 C8 N2 O6 F18",
"formula_reduced": "K2Mo2H12C4N(OF3)3",
"formula_anonymous": "AB2C2D3E4F9G12",
"energy": -371.22327718,
"energy_per_atom": -5.624595108787879,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.25527718,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.3855237,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:59.571000Z",
"spacegroup": 39
},
{
"id": "mp-606304",
"created_at": "2022-09-04T14:48:19.086824Z",
"structure_string": "Mg2 H32 C8 S8 N4 O32 F24\n1.0\n16.269857 0.000000 0.000000\n0.000000 7.435842 0.000000\n0.000000 5.504888 13.615613\nMg H C S N O F\n2 32 8 8 4 32 24\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.033290 0.991545 0.748861 H\n0.227494 0.490351 0.303491 H\n0.164098 0.496445 0.624867 H\n0.466710 0.991545 0.248861 H\n0.599390 0.891964 0.661090 H\n0.835902 0.503555 0.375133 H\n0.138393 0.904037 0.863399 H\n0.772506 0.509649 0.696509 H\n0.400610 0.108036 0.338910 H\n0.310854 0.408095 0.354499 H\n0.810854 0.591905 0.145501 H\n0.839091 0.768867 0.788935 H\n0.533290 0.008455 0.751139 H\n0.861607 0.095963 0.136601 H\n0.727494 0.509649 0.196509 H\n0.099390 0.108036 0.838910 H\n0.787404 0.941527 0.400484 H\n0.339091 0.231133 0.711065 H\n0.212596 0.058473 0.599516 H\n0.272506 0.490351 0.803491 H\n0.966710 0.008455 0.251139 H\n0.664098 0.503555 0.875133 H\n0.287404 0.058473 0.099516 H\n0.689146 0.591905 0.645501 H\n0.335902 0.496445 0.124867 H\n0.160909 0.231133 0.211065 H\n0.638393 0.095963 0.636601 H\n0.900610 0.891964 0.161090 H\n0.660909 0.768867 0.288935 H\n0.712596 0.941527 0.900484 H\n0.189146 0.408095 0.854499 H\n0.361607 0.904037 0.363399 H\n0.887790 0.460540 0.426207 C\n0.641491 0.863304 0.151352 C\n0.858509 0.863304 0.651352 C\n0.358509 0.136696 0.848648 C\n0.387790 0.539460 0.073793 C\n0.112210 0.539460 0.573793 C\n0.141491 0.136696 0.348648 C\n0.612210 0.460540 0.926207 C\n0.650219 0.280895 0.418540 S\n0.748032 0.995984 0.313837 S\n0.349781 0.719105 0.581460 S\n0.849781 0.280895 0.918540 S\n0.248032 0.004016 0.186163 S\n0.251968 0.004016 0.686163 S\n0.150219 0.719105 0.081460 S\n0.751968 0.995984 0.813837 S\n0.801613 0.780423 0.848301 N\n0.198387 0.219577 0.151699 N\n0.698387 0.780423 0.348301 N\n0.301613 0.219577 0.651699 N\n0.248277 0.382302 0.857620 O\n0.028919 0.391544 0.789143 O\n0.585659 0.028391 0.647981 O\n0.751723 0.617698 0.142380 O\n0.272370 0.730786 0.637720 O\n0.596729 0.446538 0.360419 O\n0.096729 0.553462 0.139581 O\n0.069883 0.311212 0.869062 O\n0.695509 0.661919 0.433777 O\n0.772370 0.269214 0.862280 O\n0.727630 0.269214 0.362280 O\n0.227630 0.730786 0.137720 O\n0.748277 0.617698 0.642380 O\n0.403271 0.553462 0.639581 O\n0.085659 0.971609 0.852019 O\n0.971081 0.608456 0.210857 O\n0.898114 0.088724 0.933973 O\n0.304491 0.338081 0.566223 O\n0.601886 0.088724 0.433973 O\n0.251723 0.382302 0.357620 O\n0.398114 0.911276 0.566027 O\n0.430117 0.311212 0.369062 O\n0.804491 0.661919 0.933777 O\n0.471081 0.391544 0.289143 O\n0.101886 0.911276 0.066027 O\n0.914341 0.028391 0.147981 O\n0.903271 0.446538 0.860419 O\n0.569883 0.688788 0.630938 O\n0.930117 0.688788 0.130938 O\n0.528919 0.608456 0.710857 O\n0.414341 0.971609 0.352019 O\n0.195509 0.338081 0.066223 O\n0.555575 0.604539 0.904697 F\n0.993619 0.004168 0.698163 F\n0.575947 0.299900 0.921395 F\n0.137963 0.579950 0.480468 F\n0.679369 0.029235 0.099941 F\n0.075947 0.700100 0.578605 F\n0.320631 0.970765 0.900059 F\n0.493619 0.995832 0.801837 F\n0.637963 0.420050 0.019532 F\n0.444425 0.395461 0.095303 F\n0.006381 0.995832 0.301837 F\n0.055575 0.395461 0.595303 F\n0.900945 0.817533 0.587608 F\n0.099055 0.182467 0.412392 F\n0.424053 0.700100 0.078605 F\n0.179369 0.970765 0.400059 F\n0.820631 0.029235 0.599941 F\n0.506381 0.004168 0.198163 F\n0.944425 0.604539 0.404697 F\n0.362037 0.579950 0.980468 F\n0.400945 0.182467 0.912392 F\n0.862037 0.420050 0.519532 F\n0.599055 0.817533 0.087608 F\n0.924053 0.299900 0.421395 F\n",
"nsites": 110,
"nelements": 7,
"elements": [
"Mg",
"H",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-Mg-N-O-S",
"density": 1.4692252501552048,
"density_atomic": 0.06677925925468403,
"volume": 1647.2180318814242,
"volume_molar": 9.017980773091004,
"formula_full": "Mg2 H32 C8 S8 N4 O32 F24",
"formula_reduced": "MgH16C4S4N2(O4F3)4",
"formula_anonymous": "AB2C4D4E12F16G16",
"energy": -576.49218729,
"energy_per_atom": -5.240838066272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -543.42018729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001564,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.477000Z",
"spacegroup": 14
},
{
"id": "mp-1201374",
"created_at": "2022-09-04T14:47:36.915738Z",
"structure_string": "Cs4 Ca2 Ag4 H8 C12 S12 N12 O4\n1.0\n8.338912 0.000000 0.000000\n0.000000 19.350501 0.000000\n-0.048109 0.000000 8.155751\nCs Ca Ag H C S N O\n4 2 4 8 12 12 12 4\ndirect\n0.752055 0.882738 0.977309 Cs\n0.247945 0.382738 0.522691 Cs\n0.247945 0.117262 0.022691 Cs\n0.752055 0.617262 0.477309 Cs\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.271323 0.782704 0.014888 Ag\n0.728677 0.282704 0.485112 Ag\n0.728677 0.217296 0.985112 Ag\n0.271323 0.717296 0.514888 Ag\n0.663297 0.954901 0.526767 H\n0.336703 0.454901 0.973233 H\n0.336703 0.045099 0.473233 H\n0.663297 0.545099 0.026767 H\n0.662564 0.023299 0.629027 H\n0.337436 0.523299 0.870973 H\n0.337436 0.976701 0.370973 H\n0.662564 0.476701 0.129027 H\n0.185251 0.939419 0.870258 C\n0.814749 0.439419 0.629742 C\n0.814749 0.060581 0.129742 C\n0.185251 0.560581 0.370258 C\n0.016621 0.673243 0.862497 C\n0.983379 0.173243 0.637503 C\n0.983379 0.326757 0.137503 C\n0.016621 0.826757 0.362497 C\n0.524131 0.653114 0.960897 C\n0.475869 0.153114 0.539103 C\n0.475869 0.346886 0.039103 C\n0.524131 0.846886 0.460897 C\n0.297969 0.914589 0.025199 S\n0.702031 0.414589 0.474801 S\n0.702031 0.085411 0.974801 S\n0.297969 0.585411 0.525199 S\n0.063453 0.750752 0.796719 S\n0.936547 0.250752 0.703281 S\n0.936547 0.249248 0.203281 S\n0.063453 0.749248 0.296719 S\n0.523656 0.718812 0.089662 S\n0.476344 0.218812 0.410338 S\n0.476344 0.281188 0.910338 S\n0.523656 0.781188 0.589662 S\n0.102515 0.960090 0.762099 N\n0.897485 0.460090 0.737901 N\n0.897485 0.039910 0.237901 N\n0.102515 0.539910 0.262099 N\n0.980192 0.616966 0.904788 N\n0.019808 0.116966 0.595212 N\n0.019808 0.383034 0.095212 N\n0.980192 0.883034 0.404788 N\n0.529757 0.603806 0.874365 N\n0.470243 0.103806 0.625635 N\n0.470243 0.396194 0.125635 N\n0.529757 0.896194 0.374365 N\n0.729572 0.983602 0.600333 O\n0.270428 0.483602 0.899667 O\n0.270428 0.016398 0.399667 O\n0.729572 0.516398 0.100333 O\n",
"nsites": 58,
"nelements": 8,
"elements": [
"Cs",
"Ca",
"Ag",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "Ag-C-Ca-Cs-H-N-O-S",
"density": 2.2867240101699666,
"density_atomic": 0.04407196667914833,
"volume": 1316.0293122893788,
"volume_molar": 13.664334073952823,
"formula_full": "Cs4 Ca2 Ag4 H8 C12 S12 N12 O4",
"formula_reduced": "Cs2CaAg2H4C6S6(N3O)2",
"formula_anonymous": "AB2C2D2E4F6G6H6",
"energy": -363.03075768,
"energy_per_atom": -6.259150994482759,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.91475768,
"band_gap": 3.2679,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2209889,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.969000Z",
"spacegroup": 14
}
]
}