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=-nsites&page=14",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=12",
"results": [
{
"id": "mp-1204623",
"created_at": "2022-09-04T14:40:52.772263Z",
"structure_string": "Na16 Zn16 P48 O144\n1.0\n0.000000 -14.442261 -0.000000\n-14.526460 0.000000 0.000000\n0.000000 0.000000 -14.469668\nNa Zn P O\n16 16 48 144\ndirect\n0.500000 0.500000 -0.000000 Na\n-0.000000 0.000000 -0.000000 Na\n-0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.000000 -0.000000 Na\n-0.000000 0.500000 -0.000000 Na\n-0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.741770 0.256612 0.753136 Na\n0.758230 0.756612 0.246864 Na\n0.241770 0.743388 0.746864 Na\n0.258230 0.243388 0.253136 Na\n0.258230 0.743388 0.246864 Na\n0.241770 0.243388 0.753136 Na\n0.758230 0.256612 0.253136 Na\n0.741770 0.756612 0.746864 Na\n0.884182 0.372727 0.630947 Zn\n0.615818 0.872727 0.369053 Zn\n0.384182 0.627273 0.869053 Zn\n0.115818 0.127273 0.130947 Zn\n0.115818 0.627273 0.369053 Zn\n0.384182 0.127273 0.630947 Zn\n0.615818 0.372727 0.130947 Zn\n0.884182 0.872727 0.869053 Zn\n0.632750 0.119569 0.884123 Zn\n0.867250 0.619569 0.115877 Zn\n0.132750 0.880431 0.615877 Zn\n0.367250 0.380431 0.384123 Zn\n0.367250 0.880431 0.115877 Zn\n0.132750 0.380431 0.884123 Zn\n0.867250 0.119569 0.384123 Zn\n0.632750 0.619569 0.615877 Zn\n0.754814 0.474298 0.976556 P\n0.745186 0.974298 0.023444 P\n0.254814 0.525702 0.523444 P\n0.245186 0.025702 0.476556 P\n0.245186 0.525702 0.023444 P\n0.254814 0.025702 0.976556 P\n0.745186 0.474298 0.476556 P\n0.754814 0.974298 0.523444 P\n0.773776 0.272884 0.000920 P\n0.726224 0.772884 0.999080 P\n0.273776 0.727116 0.499080 P\n0.226224 0.227116 0.500920 P\n0.226224 0.727116 0.999080 P\n0.273776 0.227116 0.000920 P\n0.726224 0.272884 0.500920 P\n0.773776 0.772884 0.499080 P\n0.978187 0.239353 0.979317 P\n0.521813 0.739353 0.020683 P\n0.478187 0.760647 0.520683 P\n0.021812 0.260647 0.479317 P\n0.021812 0.760647 0.020683 P\n0.478187 0.260647 0.979317 P\n0.521813 0.239353 0.479317 P\n0.978187 0.739353 0.520683 P\n0.999306 0.227014 0.778365 P\n0.500694 0.727014 0.221635 P\n0.499306 0.772986 0.721635 P\n0.000694 0.272986 0.278365 P\n0.000694 0.772986 0.221635 P\n0.499306 0.272986 0.778365 P\n0.500694 0.227014 0.278365 P\n0.999306 0.727014 0.721635 P\n0.980838 0.025043 0.735898 P\n0.519162 0.525043 0.264102 P\n0.480838 0.974957 0.764102 P\n0.019162 0.474957 0.235898 P\n0.019162 0.974957 0.264102 P\n0.480838 0.474957 0.735898 P\n0.519162 0.025043 0.235898 P\n0.980838 0.525043 0.764102 P\n0.778321 0.012622 0.725615 P\n0.721679 0.512622 0.274385 P\n0.278321 0.987378 0.774385 P\n0.221679 0.487378 0.225615 P\n0.221679 0.987378 0.274385 P\n0.278321 0.487378 0.725615 P\n0.721679 0.012622 0.225615 P\n0.778321 0.512622 0.774385 P\n0.728800 0.010757 0.625561 O\n0.771200 0.510757 0.374439 O\n0.228800 0.989243 0.874439 O\n0.271200 0.489243 0.125561 O\n0.271200 0.989243 0.374439 O\n0.228800 0.489243 0.625561 O\n0.771200 0.010757 0.125561 O\n0.728800 0.510757 0.874439 O\n0.833665 0.472348 0.530620 O\n0.666335 0.972348 0.469380 O\n0.333665 0.527652 0.969380 O\n0.166335 0.027652 0.030620 O\n0.166335 0.527652 0.469380 O\n0.333665 0.027652 0.530620 O\n0.666335 0.472348 0.030620 O\n0.833665 0.972348 0.969380 O\n0.662739 0.025717 0.986863 O\n0.837261 0.525717 0.013137 O\n0.162739 0.974283 0.513137 O\n0.337261 0.474283 0.486863 O\n0.337261 0.974283 0.013137 O\n0.162739 0.474283 0.986863 O\n0.837261 0.025717 0.486863 O\n0.662739 0.525717 0.513137 O\n0.789930 0.371514 0.951655 O\n0.710070 0.871514 0.048345 O\n0.289930 0.628486 0.548345 O\n0.210070 0.128486 0.451655 O\n0.210070 0.628486 0.048345 O\n0.289930 0.128486 0.951655 O\n0.710070 0.371514 0.451655 O\n0.789930 0.871514 0.548345 O\n0.775845 0.282917 0.591572 O\n0.724155 0.782917 0.408428 O\n0.275845 0.717083 0.908428 O\n0.224155 0.217083 0.091572 O\n0.224155 0.717083 0.408428 O\n0.275845 0.217083 0.591572 O\n0.724155 0.282917 0.091572 O\n0.775845 0.782917 0.908428 O\n0.737634 0.210623 0.926827 O\n0.762366 0.710623 0.073173 O\n0.237634 0.789377 0.573173 O\n0.262366 0.289377 0.426827 O\n0.262366 0.789377 0.073173 O\n0.237634 0.289377 0.926827 O\n0.762366 0.210623 0.426827 O\n0.737634 0.710623 0.573173 O\n0.621625 0.245007 0.528319 O\n0.878375 0.745007 0.471681 O\n0.121625 0.754993 0.971681 O\n0.378375 0.254993 0.028319 O\n0.378375 0.754993 0.471681 O\n0.121625 0.254993 0.528319 O\n0.878375 0.245007 0.028319 O\n0.621625 0.745007 0.971681 O\n0.973057 0.340770 0.523244 O\n0.526943 0.840770 0.476756 O\n0.473057 0.659230 0.976756 O\n0.026943 0.159230 0.023244 O\n0.026943 0.659230 0.476756 O\n0.473057 0.159230 0.523244 O\n0.526943 0.340770 0.023244 O\n0.973057 0.840770 0.976756 O\n0.523238 0.167603 0.976755 O\n0.976762 0.667603 0.023245 O\n0.023238 0.832397 0.523245 O\n0.476762 0.332397 0.476755 O\n0.476762 0.832397 0.023245 O\n0.023238 0.332397 0.976755 O\n0.976762 0.167603 0.476755 O\n0.523238 0.667603 0.523245 O\n0.948789 0.207320 0.876048 O\n0.551211 0.707320 0.123952 O\n0.448789 0.792680 0.623952 O\n0.051211 0.292680 0.376048 O\n0.051211 0.792680 0.123952 O\n0.448789 0.292680 0.876048 O\n0.551211 0.207320 0.376048 O\n0.948789 0.707320 0.623952 O\n0.926673 0.266206 0.716017 O\n0.573327 0.766206 0.283983 O\n0.426673 0.733794 0.783983 O\n0.073327 0.233794 0.216017 O\n0.073327 0.733794 0.283983 O\n0.426673 0.233794 0.716017 O\n0.573327 0.266206 0.216017 O\n0.926673 0.766206 0.783983 O\n0.589807 0.223881 0.791996 O\n0.910193 0.723881 0.208004 O\n0.089807 0.776119 0.708004 O\n0.410193 0.276119 0.291996 O\n0.410193 0.776119 0.208004 O\n0.089807 0.276119 0.791996 O\n0.910193 0.223881 0.291996 O\n0.589807 0.723881 0.708004 O\n0.528626 0.375082 0.745529 O\n0.971374 0.875082 0.254471 O\n0.028626 0.624918 0.754471 O\n0.471374 0.124918 0.245529 O\n0.471374 0.624918 0.254471 O\n0.028626 0.124918 0.745529 O\n0.971374 0.375082 0.245529 O\n0.528626 0.875082 0.754471 O\n0.530391 0.023225 0.841060 O\n0.969609 0.523225 0.158940 O\n0.030391 0.976775 0.658940 O\n0.469609 0.476775 0.341060 O\n0.469609 0.976775 0.158940 O\n0.030391 0.476775 0.841060 O\n0.969609 0.023225 0.341060 O\n0.530391 0.523225 0.658940 O\n0.974422 0.480274 0.670472 O\n0.525578 0.980274 0.329528 O\n0.474422 0.519726 0.829528 O\n0.025578 0.019726 0.170472 O\n0.025578 0.519726 0.329528 O\n0.474422 0.019726 0.670472 O\n0.525578 0.480274 0.170472 O\n0.974422 0.980274 0.829528 O\n0.879142 0.053787 0.698689 O\n0.620858 0.553787 0.301311 O\n0.379142 0.946213 0.801311 O\n0.120858 0.446213 0.198689 O\n0.120858 0.946213 0.301311 O\n0.379142 0.446213 0.698689 O\n0.620858 0.053787 0.198689 O\n0.879142 0.553787 0.801311 O\n0.727980 0.084462 0.780252 O\n0.772020 0.584462 0.219748 O\n0.227980 0.915538 0.719748 O\n0.272020 0.415538 0.280252 O\n0.272020 0.915538 0.219748 O\n0.227980 0.415538 0.780252 O\n0.772020 0.084462 0.280252 O\n0.727980 0.584462 0.719748 O\n0.789144 0.416143 0.737851 O\n0.710856 0.916143 0.262149 O\n0.289144 0.583857 0.762149 O\n0.210856 0.083857 0.237851 O\n0.210856 0.583857 0.262149 O\n0.289144 0.083857 0.737851 O\n0.710856 0.416143 0.237851 O\n0.789144 0.916143 0.762149 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"Na",
"Zn",
"P",
"O"
],
"chemical_system": "Na-O-P-Zn",
"density": 2.8472077702781564,
"density_atomic": 0.0737894834139815,
"volume": 3035.6629378104153,
"volume_molar": 8.161245317593503,
"formula_full": "Na16 Zn16 P48 O144",
"formula_reduced": "NaZn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1585.15707459,
"energy_per_atom": -7.076594082991072,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1486.22907459,
"band_gap": 4.8441,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.897000Z",
"spacegroup": 61
},
{
"id": "mp-15250",
"created_at": "2022-09-04T14:42:07.193583Z",
"structure_string": "Na16 Cd16 P48 O144\n1.0\n14.915079 0.000000 0.000000\n0.000000 14.920342 0.000000\n0.000000 0.000000 15.016582\nO Na P Cd\n144 16 48 16\ndirect\n0.522847 0.515320 0.653722 O\n0.022847 0.484680 0.846278 O\n0.977153 0.015320 0.346278 O\n0.477153 0.984680 0.153722 O\n0.519027 0.373713 0.739336 O\n0.019027 0.626287 0.760664 O\n0.980973 0.873713 0.260664 O\n0.480973 0.126287 0.239336 O\n0.375920 0.449280 0.697686 O\n0.875920 0.550720 0.802314 O\n0.124080 0.949280 0.302314 O\n0.624080 0.050720 0.197686 O\n0.475846 0.516646 0.821107 O\n0.975846 0.483354 0.678893 O\n0.024154 0.016646 0.178893 O\n0.524154 0.983354 0.321107 O\n0.460481 0.301537 0.877622 O\n0.960481 0.698463 0.622378 O\n0.039519 0.801537 0.122378 O\n0.539519 0.198463 0.377622 O\n0.579977 0.225815 0.778334 O\n0.079977 0.774185 0.721666 O\n0.920023 0.725815 0.221666 O\n0.420023 0.274185 0.278334 O\n0.411798 0.240090 0.731197 O\n0.911798 0.759910 0.768803 O\n0.088202 0.740090 0.268803 O\n0.588202 0.259910 0.231197 O\n0.375670 0.230289 0.004688 O\n0.875670 0.769711 0.495312 O\n0.124330 0.730289 0.995312 O\n0.624330 0.269711 0.504688 O\n0.527655 0.174211 0.974154 O\n0.027655 0.825789 0.525846 O\n0.972345 0.674211 0.025846 O\n0.472345 0.325789 0.474154 O\n0.505111 0.338324 0.031191 O\n0.005111 0.661676 0.468809 O\n0.994889 0.838324 0.968809 O\n0.494889 0.161676 0.531191 O\n0.235383 0.222014 0.092052 O\n0.735383 0.777986 0.407948 O\n0.264617 0.722014 0.907948 O\n0.764617 0.277986 0.592052 O\n0.232265 0.275557 0.926400 O\n0.732265 0.724443 0.573600 O\n0.267735 0.775557 0.073600 O\n0.767735 0.224443 0.426400 O\n0.298355 0.371639 0.053309 O\n0.798355 0.628361 0.446691 O\n0.201645 0.871639 0.946691 O\n0.701645 0.128361 0.553309 O\n0.265856 0.518882 0.124052 O\n0.765856 0.481118 0.375948 O\n0.234144 0.018882 0.875948 O\n0.734144 0.981118 0.624052 O\n0.343737 0.514287 0.977175 O\n0.843737 0.485713 0.522825 O\n0.156263 0.014287 0.022825 O\n0.656263 0.985713 0.477175 O\n0.174395 0.472749 0.988879 O\n0.674395 0.527251 0.511121 O\n0.325605 0.972749 0.011121 O\n0.825605 0.027251 0.488879 O\n0.127436 0.458041 0.196549 O\n0.627436 0.541959 0.303451 O\n0.372564 0.958041 0.803451 O\n0.872564 0.041959 0.696549 O\n0.223235 0.582748 0.269842 O\n0.723235 0.417252 0.230158 O\n0.276765 0.082748 0.730158 O\n0.776765 0.917252 0.769842 O\n0.275598 0.416081 0.259635 O\n0.775598 0.583919 0.240365 O\n0.224402 0.916081 0.740365 O\n0.724402 0.083919 0.759635 O\n0.027081 0.514300 0.324351 O\n0.527081 0.485700 0.175649 O\n0.472919 0.014300 0.675649 O\n0.972919 0.985700 0.824351 O\n0.977284 0.518447 0.157489 O\n0.477284 0.481553 0.342511 O\n0.522716 0.018447 0.842511 O\n0.022716 0.981553 0.657489 O\n0.987702 0.373925 0.237228 O\n0.487702 0.626075 0.262772 O\n0.512298 0.873925 0.762772 O\n0.012298 0.126075 0.737228 O\n0.921065 0.229101 0.278418 O\n0.421065 0.770899 0.221582 O\n0.578935 0.729101 0.721582 O\n0.078935 0.270899 0.778418 O\n0.087867 0.236060 0.225551 O\n0.587867 0.763940 0.274449 O\n0.412133 0.736060 0.774449 O\n0.912133 0.263940 0.725551 O\n0.047724 0.297684 0.374173 O\n0.547724 0.702316 0.125827 O\n0.452276 0.797684 0.625827 O\n0.952276 0.202316 0.874173 O\n0.982611 0.342786 0.520893 O\n0.482611 0.657214 0.979107 O\n0.517389 0.842786 0.479107 O\n0.017389 0.157214 0.020893 O\n0.982333 0.173905 0.474990 O\n0.482333 0.826095 0.025010 O\n0.517667 0.673905 0.525010 O\n0.017667 0.326095 0.974990 O\n0.124679 0.257224 0.516523 O\n0.624679 0.742776 0.983477 O\n0.375321 0.757224 0.483477 O\n0.875321 0.242776 0.016523 O\n0.208549 0.126819 0.450216 O\n0.708549 0.873181 0.049784 O\n0.291451 0.626819 0.549784 O\n0.791451 0.373181 0.950216 O\n0.274980 0.225695 0.575623 O\n0.774980 0.774305 0.924377 O\n0.225020 0.725695 0.424377 O\n0.725020 0.274305 0.075623 O\n0.256632 0.280146 0.410861 O\n0.756632 0.719854 0.089139 O\n0.243368 0.780146 0.589139 O\n0.743368 0.219854 0.910861 O\n0.332233 0.029369 0.521918 O\n0.832233 0.970631 0.978082 O\n0.167767 0.529369 0.478082 O\n0.667767 0.470631 0.021918 O\n0.165166 0.977661 0.510404 O\n0.665166 0.022339 0.989596 O\n0.334834 0.477661 0.489596 O\n0.834834 0.522339 0.010404 O\n0.268713 0.989631 0.375483 O\n0.768713 0.010369 0.124517 O\n0.231287 0.489631 0.624517 O\n0.731287 0.510369 0.875483 O\n0.221556 0.075513 0.236794 O\n0.721556 0.924487 0.263206 O\n0.278444 0.575513 0.763206 O\n0.778444 0.424487 0.736794 O\n0.269779 0.907316 0.231945 O\n0.769779 0.092684 0.268055 O\n0.230221 0.407316 0.768055 O\n0.730221 0.592684 0.731945 O\n0.993673 0.998964 0.004013 Na\n0.493673 0.001036 0.495987 Na\n0.506327 0.498964 0.995987 Na\n0.006327 0.501036 0.504013 Na\n0.004484 0.504921 0.002034 Na\n0.504484 0.495079 0.497966 Na\n0.495516 1.004921 0.997966 Na\n0.995516 -0.004921 0.502034 Na\n0.743753 0.256186 0.749942 Na\n0.243753 0.743814 0.750058 Na\n0.756247 0.756186 0.250058 Na\n0.256247 0.243814 0.249942 Na\n0.741004 0.754613 0.754879 Na\n0.241004 0.245387 0.745121 Na\n0.758996 0.254613 0.245121 Na\n0.258996 0.745387 0.254879 Na\n0.476025 0.472198 0.731312 P\n0.976025 0.527802 0.768688 P\n0.023975 0.972198 0.268688 P\n0.523975 0.027802 0.231312 P\n0.493098 0.276568 0.778116 P\n0.993098 0.723432 0.721884 P\n0.006902 0.776568 0.221884 P\n0.506902 0.223432 0.278116 P\n0.475020 0.259755 0.975904 P\n0.975020 0.740245 0.524096 P\n0.024980 0.759755 0.024096 P\n0.524980 0.240245 0.475904 P\n0.276979 0.272423 0.016024 P\n0.776979 0.727577 0.483976 P\n0.223021 0.772423 0.983976 P\n0.723021 0.227577 0.516024 P\n0.267708 0.472206 0.027409 P\n0.767708 0.527794 0.472591 P\n0.232292 0.972206 0.972591 P\n0.732292 0.027793 0.527409 P\n0.226282 0.494690 0.221093 P\n0.726282 0.505310 0.278907 P\n0.273718 0.994690 0.778907 P\n0.773718 0.005310 0.721093 P\n0.026619 0.474031 0.232560 P\n0.526619 0.525969 0.267440 P\n0.473381 0.974031 0.767440 P\n0.973381 0.025969 0.732560 P\n0.010399 0.275876 0.275554 P\n0.510399 0.724124 0.224446 P\n0.489601 0.775876 0.724446 P\n0.989601 0.224124 0.775554 P\n0.025755 0.264747 0.474389 P\n0.525755 0.735253 0.025611 P\n0.474245 0.764747 0.525611 P\n0.974245 0.235253 0.974389 P\n0.224189 0.226610 0.489210 P\n0.724189 0.773390 0.010790 P\n0.275811 0.726610 0.510790 P\n0.775811 0.273390 0.989210 P\n0.244304 0.027247 0.473072 P\n0.744304 0.972753 0.026928 P\n0.255696 0.527247 0.526928 P\n0.755696 0.472753 0.973072 P\n0.223684 0.983756 0.278242 P\n0.723684 0.016244 0.221758 P\n0.276316 0.483756 0.721758 P\n0.776316 0.516244 0.778242 P\n0.634647 0.117517 0.876107 Cd\n0.134647 0.882483 0.623893 Cd\n0.865353 0.617517 0.123893 Cd\n0.365353 0.382483 0.376107 Cd\n0.376781 0.625127 0.875181 Cd\n0.876781 0.374873 0.624819 Cd\n0.123219 0.125127 0.124819 Cd\n0.623219 0.874873 0.375181 Cd\n0.627494 0.621048 0.623763 Cd\n0.127494 0.378952 0.876237 Cd\n0.872506 0.121048 0.376237 Cd\n0.372506 0.878952 0.123763 Cd\n0.884515 0.868392 0.870975 Cd\n0.384515 0.131608 0.629025 Cd\n0.615485 0.368392 0.129025 Cd\n0.115485 0.631608 0.370975 Cd\n",
"nsites": 224,
"nelements": 4,
"elements": [
"O",
"Na",
"P",
"Cd"
],
"chemical_system": "Cd-Na-O-P",
"density": 2.9600981846533267,
"density_atomic": 0.06703052028069988,
"volume": 3341.761320991811,
"volume_molar": 8.984177259525103,
"formula_full": "Na16 Cd16 P48 O144",
"formula_reduced": "NaCd(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1573.43996388,
"energy_per_atom": -7.024285553035715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1474.51196388,
"band_gap": 4.6856,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.242000Z",
"spacegroup": 19
},
{
"id": "mp-1202100",
"created_at": "2022-09-04T14:44:40.960869Z",
"structure_string": "Al24 P24 H56 C8 N8 O104\n1.0\n10.411619 -0.000000 0.000000\n0.000000 14.101279 0.000000\n0.000000 0.000000 17.239736\nAl P H C N O\n24 24 56 8 8 104\ndirect\n0.830549 0.022370 0.197769 Al\n0.330549 0.977630 0.302231 Al\n0.169451 0.477630 0.697769 Al\n0.669451 0.522370 0.802231 Al\n0.169451 0.977630 0.802231 Al\n0.669451 0.022370 0.697769 Al\n0.830549 0.522370 0.302231 Al\n0.330549 0.477630 0.197769 Al\n0.874160 0.937043 0.393144 Al\n0.374160 0.062957 0.106856 Al\n0.125840 0.562957 0.893144 Al\n0.625840 0.437043 0.606856 Al\n0.125840 0.062957 0.606856 Al\n0.625840 0.937043 0.893144 Al\n0.874160 0.437043 0.106856 Al\n0.374160 0.562957 0.393144 Al\n0.621512 0.257780 0.307365 Al\n0.121512 0.742220 0.192635 Al\n0.378488 0.242220 0.807365 Al\n0.878488 0.757780 0.692635 Al\n0.378488 0.742220 0.692635 Al\n0.878488 0.257780 0.807365 Al\n0.621512 0.757780 0.192635 Al\n0.121512 0.242220 0.307365 Al\n0.867233 0.246677 0.203391 P\n0.367233 0.753323 0.296609 P\n0.132767 0.253323 0.703391 P\n0.632767 0.746677 0.796609 P\n0.132767 0.753323 0.796609 P\n0.632767 0.246677 0.703391 P\n0.867233 0.746677 0.296609 P\n0.367233 0.253323 0.203391 P\n0.626905 0.040260 0.337276 P\n0.126905 0.959740 0.162724 P\n0.373095 0.459740 0.837276 P\n0.873095 0.540260 0.662724 P\n0.373095 0.959740 0.662724 P\n0.873095 0.040260 0.837276 P\n0.626905 0.540260 0.162724 P\n0.126905 0.459740 0.337276 P\n0.870795 0.934038 0.580265 P\n0.370795 0.065962 0.919735 P\n0.129205 0.565962 0.080265 P\n0.629205 0.434038 0.419735 P\n0.129205 0.065962 0.419735 P\n0.629205 0.934038 0.080265 P\n0.870795 0.434038 0.919735 P\n0.370795 0.565962 0.580265 P\n0.964694 0.895524 0.942701 H\n0.464694 0.104476 0.557299 H\n0.035306 0.604476 0.442701 H\n0.535306 0.395524 0.057299 H\n0.035306 0.104476 0.057299 H\n0.535306 0.895524 0.442701 H\n0.964694 0.395524 0.557299 H\n0.464694 0.604476 0.942701 H\n0.027923 0.861588 0.028403 H\n0.527923 0.138412 0.471597 H\n0.972077 0.638412 0.528403 H\n0.472077 0.361588 0.971597 H\n0.972077 0.138412 0.971597 H\n0.472077 0.861588 0.528403 H\n0.027923 0.361588 0.471597 H\n0.527923 0.638412 0.028403 H\n0.878915 0.903153 0.024428 H\n0.378915 0.096847 0.475572 H\n0.121085 0.596847 0.524428 H\n0.621085 0.403153 0.975572 H\n0.121085 0.096847 0.975572 H\n0.621085 0.903153 0.524428 H\n0.878915 0.403153 0.475572 H\n0.378915 0.596847 0.024428 H\n0.997579 0.977103 0.283161 H\n0.497579 0.022897 0.216839 H\n0.002421 0.522897 0.783161 H\n0.502421 0.477103 0.716839 H\n0.002421 0.022897 0.716839 H\n0.502421 0.977103 0.783161 H\n0.997579 0.477103 0.216839 H\n0.497579 0.522897 0.283161 H\n0.879802 0.748918 0.922711 H\n0.379802 0.251082 0.577289 H\n0.120198 0.751082 0.422711 H\n0.620198 0.248918 0.077289 H\n0.120198 0.251082 0.077289 H\n0.620198 0.748918 0.422711 H\n0.879802 0.248918 0.577289 H\n0.379802 0.751082 0.922711 H\n0.966714 0.712526 0.007086 H\n0.466714 0.287474 0.492914 H\n0.033286 0.787474 0.507086 H\n0.533286 0.212526 0.992914 H\n0.033286 0.287474 0.992914 H\n0.533286 0.712526 0.507086 H\n0.966714 0.212526 0.492914 H\n0.466714 0.787474 0.007086 H\n0.805017 0.755639 0.015240 H\n0.305017 0.244361 0.484760 H\n0.194983 0.744361 0.515240 H\n0.694983 0.255639 0.984760 H\n0.194983 0.244361 0.984760 H\n0.694983 0.755639 0.515240 H\n0.805017 0.255639 0.484760 H\n0.305017 0.744361 0.015240 H\n0.895994 0.762357 0.984258 C\n0.395994 0.237643 0.515742 C\n0.104006 0.737643 0.484258 C\n0.604006 0.262357 0.015742 C\n0.104006 0.237643 0.015742 C\n0.604006 0.762357 0.484258 C\n0.895994 0.262357 0.515742 C\n0.395994 0.737643 0.984258 C\n0.945646 0.861962 0.995033 N\n0.445646 0.138038 0.504967 N\n0.054354 0.638038 0.495033 N\n0.554354 0.361962 0.004967 N\n0.054354 0.138038 0.004967 N\n0.554354 0.861962 0.495033 N\n0.945646 0.361962 0.504967 N\n0.445646 0.638038 0.995033 N\n0.829823 0.147022 0.176302 O\n0.329823 0.852978 0.323698 O\n0.170177 0.352978 0.676302 O\n0.670177 0.647022 0.823698 O\n0.170177 0.852978 0.823698 O\n0.670177 0.147022 0.676302 O\n0.829823 0.647022 0.323698 O\n0.329823 0.352978 0.176302 O\n0.617702 0.148508 0.357980 O\n0.117702 0.851492 0.142020 O\n0.382298 0.351492 0.857980 O\n0.882298 0.648508 0.642020 O\n0.382298 0.851492 0.642020 O\n0.882298 0.148508 0.857980 O\n0.617702 0.648508 0.142020 O\n0.117702 0.351492 0.357980 O\n0.903317 0.978537 0.287600 O\n0.403317 0.021463 0.212400 O\n0.096683 0.521463 0.787600 O\n0.596683 0.478537 0.712400 O\n0.096683 0.021463 0.712400 O\n0.596683 0.978537 0.787600 O\n0.903317 0.478537 0.212400 O\n0.403317 0.521463 0.287600 O\n0.859360 0.313763 0.133777 O\n0.359360 0.686237 0.366223 O\n0.140640 0.186237 0.633777 O\n0.640640 0.813763 0.866223 O\n0.140640 0.686237 0.866223 O\n0.640640 0.313763 0.633777 O\n0.859360 0.813763 0.366223 O\n0.359360 0.186237 0.133777 O\n0.721566 0.996975 0.395769 O\n0.221566 0.003025 0.104231 O\n0.278434 0.503025 0.895769 O\n0.778434 0.496975 0.604231 O\n0.278434 0.003025 0.604231 O\n0.778434 0.996975 0.895769 O\n0.721566 0.496975 0.104231 O\n0.221566 0.503025 0.395769 O\n0.668990 0.026528 0.252006 O\n0.168990 0.973472 0.247994 O\n0.331010 0.473472 0.752006 O\n0.831010 0.526528 0.747994 O\n0.331010 0.973472 0.747994 O\n0.831010 0.026528 0.752006 O\n0.668990 0.526528 0.247994 O\n0.168990 0.473472 0.252006 O\n0.968292 0.015155 0.586024 O\n0.468292 0.984845 0.913976 O\n0.031708 0.484845 0.086024 O\n0.531708 0.515155 0.413976 O\n0.031708 0.984845 0.413976 O\n0.531708 0.015155 0.086024 O\n0.968292 0.515155 0.913976 O\n0.468292 0.484845 0.586024 O\n0.920095 0.845949 0.626062 O\n0.420095 0.154051 0.873938 O\n0.079905 0.654051 0.126062 O\n0.579905 0.345949 0.373938 O\n0.079905 0.154051 0.373938 O\n0.579905 0.845949 0.126062 O\n0.920095 0.345949 0.873938 O\n0.420095 0.654051 0.626062 O\n0.849217 0.903093 0.496538 O\n0.349217 0.096907 0.003462 O\n0.150783 0.596907 0.996538 O\n0.650783 0.403093 0.503462 O\n0.150783 0.096907 0.503462 O\n0.650783 0.903093 0.996538 O\n0.849217 0.403093 0.003462 O\n0.349217 0.596907 0.496538 O\n0.738881 0.964220 0.614133 O\n0.238881 0.035780 0.885867 O\n0.261119 0.535780 0.114133 O\n0.761119 0.464220 0.385867 O\n0.261119 0.035780 0.385867 O\n0.761119 0.964220 0.114133 O\n0.738881 0.464220 0.885867 O\n0.238881 0.535780 0.614133 O\n0.775395 0.279629 0.269312 O\n0.275395 0.720371 0.230688 O\n0.224605 0.220371 0.769312 O\n0.724605 0.779629 0.730688 O\n0.224605 0.720371 0.730688 O\n0.724605 0.279629 0.769312 O\n0.775395 0.779629 0.230688 O\n0.275395 0.220371 0.269312 O\n0.495315 0.993739 0.351940 O\n0.995315 0.006261 0.148060 O\n0.504685 0.506261 0.851940 O\n0.004685 0.493739 0.648060 O\n0.504685 0.006261 0.648060 O\n0.004685 0.993739 0.851940 O\n0.495315 0.493739 0.148060 O\n0.995315 0.506261 0.351940 O\n0.006608 0.246200 0.233994 O\n0.506608 0.753800 0.266006 O\n0.993392 0.253800 0.733994 O\n0.493392 0.746200 0.766006 O\n0.993392 0.753800 0.766006 O\n0.493392 0.246200 0.733994 O\n0.006608 0.746200 0.266006 O\n0.506608 0.253800 0.233994 O\n",
"nsites": 224,
"nelements": 6,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-P",
"density": 2.1777482285450476,
"density_atomic": 0.08849946283941905,
"volume": 2531.088809052374,
"volume_molar": 6.804720126863464,
"formula_full": "Al24 P24 H56 C8 N8 O104",
"formula_reduced": "Al3P3H7CNO13",
"formula_anonymous": "ABC3D3E7F13",
"energy": -1560.51496105,
"energy_per_atom": -6.966584647544643,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1486.17896105,
"band_gap": 5.2306,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003374,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.408000Z",
"spacegroup": 61
},
{
"id": "mp-1198287",
"created_at": "2022-09-04T14:43:14.995889Z",
"structure_string": "Na16 Zn16 P48 O144\n1.0\n14.460154 0.000000 0.000000\n0.000000 14.460154 0.000000\n0.000000 0.000000 14.460154\nNa Zn P O\n16 16 48 144\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.248541 0.751459 0.251459 Na\n0.751459 0.251459 0.248541 Na\n0.251459 0.248541 0.751459 Na\n0.748541 0.748541 0.748541 Na\n0.751459 0.248541 0.748541 Na\n0.248541 0.748541 0.751459 Na\n0.748541 0.751459 0.248541 Na\n0.251459 0.251459 0.251459 Na\n0.368882 0.631118 0.131118 Zn\n0.631118 0.131118 0.368882 Zn\n0.131118 0.368882 0.631118 Zn\n0.868882 0.868882 0.868882 Zn\n0.631118 0.368882 0.868882 Zn\n0.368882 0.868882 0.631118 Zn\n0.868882 0.631118 0.368882 Zn\n0.131118 0.131118 0.131118 Zn\n0.121802 0.878198 0.378198 Zn\n0.878198 0.378198 0.121802 Zn\n0.378198 0.121802 0.878198 Zn\n0.621802 0.621802 0.621802 Zn\n0.878198 0.121802 0.621802 Zn\n0.121802 0.621802 0.878198 Zn\n0.621802 0.878198 0.121802 Zn\n0.378198 0.378198 0.378198 Zn\n0.021597 0.525838 0.242222 P\n0.978403 0.025838 0.257778 P\n0.478403 0.474162 0.742222 P\n0.521597 0.974162 0.757778 P\n0.242222 0.021597 0.525838 P\n0.257778 0.978403 0.025838 P\n0.742222 0.478403 0.474162 P\n0.757778 0.521597 0.974162 P\n0.525838 0.242222 0.021597 P\n0.025838 0.257778 0.978403 P\n0.474162 0.742222 0.478403 P\n0.974162 0.757778 0.521597 P\n0.978403 0.474162 0.757778 P\n0.021597 0.974162 0.742222 P\n0.521597 0.525838 0.257778 P\n0.478403 0.025838 0.242222 P\n0.757778 0.978403 0.474162 P\n0.742222 0.021597 0.974162 P\n0.257778 0.521597 0.525838 P\n0.242222 0.478403 0.025838 P\n0.474162 0.757778 0.978403 P\n0.974162 0.742222 0.021597 P\n0.525838 0.257778 0.521597 P\n0.025838 0.242222 0.478403 P\n0.011939 0.729733 0.224600 P\n0.988061 0.229733 0.275400 P\n0.488061 0.270267 0.724600 P\n0.511939 0.770267 0.775400 P\n0.224600 0.011939 0.729733 P\n0.275400 0.988061 0.229733 P\n0.724600 0.488061 0.270267 P\n0.775400 0.511939 0.770267 P\n0.729733 0.224600 0.011939 P\n0.229733 0.275400 0.988061 P\n0.270267 0.724600 0.488061 P\n0.770267 0.775400 0.511939 P\n0.988061 0.270267 0.775400 P\n0.011939 0.770267 0.724600 P\n0.511939 0.729733 0.275400 P\n0.488061 0.229733 0.224600 P\n0.775400 0.988061 0.270267 P\n0.724600 0.011939 0.770267 P\n0.275400 0.511939 0.729733 P\n0.224600 0.488061 0.229733 P\n0.270267 0.775400 0.988061 P\n0.770267 0.724600 0.011939 P\n0.729733 0.275400 0.511939 P\n0.229733 0.224600 0.488061 P\n0.378404 0.986502 0.272625 O\n0.621596 0.486502 0.227375 O\n0.121596 0.013498 0.772625 O\n0.878404 0.513498 0.727375 O\n0.272625 0.378404 0.986502 O\n0.227375 0.621596 0.486502 O\n0.772625 0.121596 0.013498 O\n0.727375 0.878404 0.513498 O\n0.986502 0.272625 0.378404 O\n0.486502 0.227375 0.621596 O\n0.013498 0.772625 0.121596 O\n0.513498 0.727375 0.878404 O\n0.621596 0.013498 0.727375 O\n0.378404 0.513498 0.772625 O\n0.878404 0.986502 0.227375 O\n0.121596 0.486502 0.272625 O\n0.727375 0.621596 0.013498 O\n0.772625 0.378404 0.513498 O\n0.227375 0.878404 0.986502 O\n0.272625 0.121596 0.486502 O\n0.013498 0.727375 0.621596 O\n0.513498 0.772625 0.378404 O\n0.986502 0.227375 0.878404 O\n0.486502 0.272625 0.121596 O\n0.467169 0.532251 0.169479 O\n0.532831 0.032251 0.330521 O\n0.032831 0.467749 0.669479 O\n0.967169 0.967749 0.830521 O\n0.169479 0.467169 0.532251 O\n0.330521 0.532831 0.032251 O\n0.669479 0.032831 0.467749 O\n0.830521 0.967169 0.967749 O\n0.532251 0.169479 0.467169 O\n0.032251 0.330521 0.532831 O\n0.467749 0.669479 0.032831 O\n0.967749 0.830521 0.967169 O\n0.532831 0.467749 0.830521 O\n0.467169 0.967749 0.669479 O\n0.967169 0.532251 0.330521 O\n0.032831 0.032251 0.169479 O\n0.830521 0.532831 0.467749 O\n0.669479 0.467169 0.967749 O\n0.330521 0.967169 0.532251 O\n0.169479 0.032831 0.032251 O\n0.467749 0.830521 0.532831 O\n0.967749 0.669479 0.467169 O\n0.532251 0.330521 0.967169 O\n0.032251 0.169479 0.032831 O\n0.016579 0.972579 0.337974 O\n0.983421 0.472579 0.162026 O\n0.483421 0.027421 0.837974 O\n0.516579 0.527421 0.662026 O\n0.337974 0.016579 0.972579 O\n0.162026 0.983421 0.472579 O\n0.837974 0.483421 0.027421 O\n0.662026 0.516579 0.527421 O\n0.972579 0.337974 0.016579 O\n0.472579 0.162026 0.983421 O\n0.027421 0.837974 0.483421 O\n0.527421 0.662026 0.516579 O\n0.983421 0.027421 0.662026 O\n0.016579 0.527421 0.837974 O\n0.516579 0.972579 0.162026 O\n0.483421 0.472579 0.337974 O\n0.662026 0.983421 0.027421 O\n0.837974 0.016579 0.527421 O\n0.162026 0.516579 0.972579 O\n0.337974 0.483421 0.472579 O\n0.027421 0.662026 0.983421 O\n0.527421 0.837974 0.016579 O\n0.972579 0.162026 0.516579 O\n0.472579 0.337974 0.483421 O\n0.414618 0.724699 0.238042 O\n0.585382 0.224699 0.261958 O\n0.085382 0.275301 0.738042 O\n0.914618 0.775301 0.761958 O\n0.238042 0.414618 0.724699 O\n0.261958 0.585382 0.224699 O\n0.738042 0.085382 0.275301 O\n0.761958 0.914618 0.775301 O\n0.724699 0.238042 0.414618 O\n0.224699 0.261958 0.585382 O\n0.275301 0.738042 0.085382 O\n0.775301 0.761958 0.914618 O\n0.585382 0.275301 0.761958 O\n0.414618 0.775301 0.738042 O\n0.914618 0.724699 0.261958 O\n0.085382 0.224699 0.238042 O\n0.761958 0.585382 0.275301 O\n0.738042 0.414618 0.775301 O\n0.261958 0.914618 0.724699 O\n0.238042 0.085382 0.224699 O\n0.275301 0.761958 0.585382 O\n0.775301 0.738042 0.414618 O\n0.724699 0.261958 0.914618 O\n0.224699 0.238042 0.085382 O\n0.085138 0.780563 0.276671 O\n0.914862 0.280563 0.223329 O\n0.414862 0.219437 0.776671 O\n0.585138 0.719437 0.723329 O\n0.276671 0.085138 0.780563 O\n0.223329 0.914862 0.280563 O\n0.776671 0.414862 0.219437 O\n0.723329 0.585138 0.719437 O\n0.780563 0.276671 0.085138 O\n0.280563 0.223329 0.914862 O\n0.219437 0.776671 0.414862 O\n0.719437 0.723329 0.585138 O\n0.914862 0.219437 0.723329 O\n0.085138 0.719437 0.776671 O\n0.585138 0.780563 0.223329 O\n0.414862 0.280563 0.276671 O\n0.723329 0.914862 0.219437 O\n0.776671 0.085138 0.719437 O\n0.223329 0.585138 0.780563 O\n0.276671 0.414862 0.280563 O\n0.219437 0.723329 0.914862 O\n0.719437 0.776671 0.085138 O\n0.780563 0.223329 0.585138 O\n0.280563 0.276671 0.414862 O\n0.049931 0.626647 0.203157 O\n0.950069 0.126647 0.296843 O\n0.450069 0.373353 0.703157 O\n0.549931 0.873353 0.796843 O\n0.203157 0.049931 0.626647 O\n0.296843 0.950069 0.126647 O\n0.703157 0.450069 0.373353 O\n0.796843 0.549931 0.873353 O\n0.626647 0.203157 0.049931 O\n0.126647 0.296843 0.950069 O\n0.373353 0.703157 0.450069 O\n0.873353 0.796843 0.549931 O\n0.950069 0.373353 0.796843 O\n0.049931 0.873353 0.703157 O\n0.549931 0.626647 0.296843 O\n0.450069 0.126647 0.203157 O\n0.796843 0.950069 0.373353 O\n0.703157 0.049931 0.873353 O\n0.296843 0.549931 0.626647 O\n0.203157 0.450069 0.126647 O\n0.373353 0.796843 0.950069 O\n0.873353 0.703157 0.049931 O\n0.626647 0.296843 0.549931 O\n0.126647 0.203157 0.450069 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"Na",
"Zn",
"P",
"O"
],
"chemical_system": "Na-O-P-Zn",
"density": 2.858603716563257,
"density_atomic": 0.07408482574837984,
"volume": 3023.5611373480033,
"volume_molar": 8.12871016320329,
"formula_full": "Na16 Zn16 P48 O144",
"formula_reduced": "NaZn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1584.78158808,
"energy_per_atom": -7.074917803928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1485.85358808,
"band_gap": 4.8261,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026385,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.956000Z",
"spacegroup": 205
},
{
"id": "mp-1203975",
"created_at": "2022-09-04T14:39:36.644449Z",
"structure_string": "Y4 V20 H96 O104\n1.0\n-9.410235 -0.023949 1.369648\n0.076789 -9.809882 1.600141\n-0.041069 -0.153437 24.005167\nY V H O\n4 20 96 104\ndirect\n0.932151 0.024483 0.876474 Y\n0.067849 0.975517 0.123526 Y\n0.376802 0.493399 0.620115 Y\n0.623198 0.506601 0.379885 Y\n0.482666 0.281852 0.946162 V\n0.517334 0.718148 0.053838 V\n0.607695 0.276321 0.061878 V\n0.392305 0.723679 0.938122 V\n0.220632 0.465002 0.923493 V\n0.779368 0.534998 0.076507 V\n0.340142 0.463212 0.038048 V\n0.659858 0.536788 0.961952 V\n0.474829 0.460954 0.150038 V\n0.525171 0.539046 0.849962 V\n0.936348 0.194106 0.568590 V\n0.063652 0.805894 0.431410 V\n0.149375 0.235131 0.455302 V\n0.850625 0.764869 0.544698 V\n0.659065 0.016346 0.576850 V\n0.340934 0.983654 0.423150 V\n0.872236 0.053401 0.462456 V\n0.127764 0.946599 0.537544 V\n0.098474 0.095826 0.351307 V\n0.901526 0.904174 0.648693 V\n0.079960 0.258986 0.051670 H\n0.920040 0.741014 0.948330 H\n0.918289 0.246323 0.076320 H\n0.081711 0.753677 0.923680 H\n0.273440 0.193664 0.153143 H\n0.726560 0.806336 0.846857 H\n0.160616 0.148767 0.208462 H\n0.839384 0.851233 0.791538 H\n0.886627 0.154020 0.198619 H\n0.113373 0.845980 0.801381 H\n0.869256 0.000592 0.231070 H\n0.130744 0.999408 0.768930 H\n0.793695 0.249554 0.946983 H\n0.206305 0.750446 0.053017 H\n0.951200 0.286307 0.920564 H\n0.048800 0.713693 0.079436 H\n0.650970 0.092248 0.829740 H\n0.349030 0.907752 0.170260 H\n0.695498 0.229554 0.845722 H\n0.304502 0.770446 0.154278 H\n0.142034 0.229448 0.806969 H\n0.857966 0.770552 0.193031 H\n0.995316 0.311157 0.810912 H\n0.004684 0.688843 0.189088 H\n0.344187 0.986607 0.049189 H\n0.655813 0.013393 0.950811 H\n0.312536 0.142519 0.048110 H\n0.687464 0.857481 0.951890 H\n0.181493 0.147972 0.923880 H\n0.818507 0.852028 0.076120 H\n0.207385 0.991143 0.928926 H\n0.792615 0.008857 0.071074 H\n0.563174 0.306332 0.693362 H\n0.436826 0.693668 0.306638 H\n0.406930 0.303590 0.729487 H\n0.593070 0.696410 0.270513 H\n0.401398 0.208631 0.586434 H\n0.598602 0.791369 0.413566 H\n0.256606 0.254982 0.567363 H\n0.743394 0.745018 0.432637 H\n0.644406 0.336465 0.576113 H\n0.355594 0.663535 0.423887 H\n0.676204 0.494032 0.557373 H\n0.323796 0.505968 0.442627 H\n0.792121 0.252174 0.353718 H\n0.207879 0.747826 0.646282 H\n0.779327 0.331697 0.291565 H\n0.220673 0.668303 0.708435 H\n0.853270 0.366993 0.451792 H\n0.146730 0.633007 0.548208 H\n0.887580 0.523848 0.433572 H\n0.112420 0.476152 0.566428 H\n0.464296 0.256078 0.446257 H\n0.535704 0.743922 0.553743 H\n0.613779 0.244956 0.466226 H\n0.386221 0.755044 0.533774 H\n0.174894 0.287180 0.690440 H\n0.825106 0.712820 0.309560 H\n0.082177 0.425747 0.683028 H\n0.917823 0.574253 0.316972 H\n0.419320 0.411939 0.299798 H\n0.580680 0.588061 0.700202 H\n0.391719 0.306640 0.357664 H\n0.608281 0.693360 0.642336 H\n0.378974 0.173626 0.811519 H\n0.621026 0.826374 0.188481 H\n0.339345 0.327754 0.818461 H\n0.660655 0.672246 0.181539 H\n0.444279 0.977763 0.861568 H\n0.555721 0.022237 0.138432 H\n0.483230 0.977968 0.794379 H\n0.516770 0.022032 0.205621 H\n0.142436 0.492826 0.171175 H\n0.857564 0.507174 0.828825 H\n0.099071 0.501488 0.237734 H\n0.900929 0.498512 0.762266 H\n0.926006 0.388006 0.210047 H\n0.073994 0.611994 0.789953 H\n0.774182 0.375131 0.194066 H\n0.225818 0.624869 0.805934 H\n0.117393 0.078765 0.676023 H\n0.882607 0.921235 0.323977 H\n0.275122 0.048915 0.687540 H\n0.724878 0.951085 0.312460 H\n0.747894 0.219093 0.747039 H\n0.252106 0.780907 0.252961 H\n0.791848 0.189249 0.684690 H\n0.208152 0.810751 0.315310 H\n0.154574 0.576014 0.316406 H\n0.845426 0.423986 0.683594 H\n0.101668 0.420672 0.338117 H\n0.898332 0.579328 0.661883 H\n0.441181 0.082436 0.294977 H\n0.558819 0.917564 0.705023 H\n0.528358 0.196557 0.251974 H\n0.471642 0.803443 0.748026 H\n0.523525 0.119841 0.950372 O\n0.476475 0.880159 0.049628 O\n0.297661 0.287914 0.933041 O\n0.702339 0.712086 0.066959 O\n0.561436 0.351699 0.872710 O\n0.438564 0.648301 0.127290 O\n0.418633 0.283940 0.031504 O\n0.581367 0.716060 0.968496 O\n0.659466 0.340382 0.976310 O\n0.340534 0.659618 0.023690 O\n0.448230 0.500293 0.951764 O\n0.551770 0.499707 0.048236 O\n0.644605 0.111912 0.066480 O\n0.355395 0.888088 0.933520 O\n0.515045 0.285321 0.133014 O\n0.484955 0.714679 0.866986 O\n0.776876 0.347017 0.072859 O\n0.223125 0.652983 0.927141 O\n0.062282 0.436023 0.909203 O\n0.937718 0.563977 0.090797 O\n0.334149 0.502759 0.850766 O\n0.665851 0.497241 0.149234 O\n0.188136 0.435612 0.009248 O\n0.811864 0.564388 0.990752 O\n0.296965 0.438676 0.111727 O\n0.703035 0.561324 0.888273 O\n0.410441 0.429645 0.218333 O\n0.589559 0.570355 0.781667 O\n0.974992 0.349177 0.576769 O\n0.025008 0.650823 0.423231 O\n0.741331 0.187343 0.578804 O\n0.258669 0.812657 0.421196 O\n0.950369 0.091919 0.639630 O\n0.049631 0.908081 0.360370 O\n0.939384 0.223355 0.482158 O\n0.060616 0.776645 0.517842 O\n0.135440 0.139015 0.538023 O\n0.864560 0.860985 0.461977 O\n0.089779 0.016883 0.452295 O\n0.910221 0.983117 0.547705 O\n0.186186 0.389717 0.464247 O\n0.813814 0.610283 0.535753 O\n0.120810 0.258324 0.380232 O\n0.879190 0.741676 0.619768 O\n0.329909 0.163080 0.440201 O\n0.670091 0.836920 0.559799 O\n0.088487 0.150301 0.283767 O\n0.911513 0.849699 0.716233 O\n0.288216 0.052991 0.351768 O\n0.711784 0.947009 0.648232 O\n0.489269 0.046215 0.591887 O\n0.510731 0.953785 0.408113 O\n0.696978 0.076605 0.491739 O\n0.303022 0.923395 0.508261 O\n0.889309 0.110487 0.389489 O\n0.110691 0.889513 0.610511 O\n0.009387 0.193999 0.074656 O\n0.990613 0.806001 0.925344 O\n0.196398 0.129170 0.169839 O\n0.803602 0.870830 0.830161 O\n0.901103 0.057690 0.193076 O\n0.098897 0.942310 0.806924 O\n0.880744 0.211318 0.926906 O\n0.119256 0.788682 0.073094 O\n0.737088 0.149643 0.829566 O\n0.262912 0.850357 0.170434 O\n0.036502 0.217737 0.813958 O\n0.963498 0.782263 0.186042 O\n0.264310 0.051537 0.055966 O\n0.735690 0.948463 0.944034 O\n0.136975 0.062404 0.918844 O\n0.863025 0.937596 0.081156 O\n0.462981 0.333018 0.690747 O\n0.537019 0.666983 0.309253 O\n0.337440 0.288086 0.582828 O\n0.662560 0.711914 0.417172 O\n0.598439 0.427607 0.573591 O\n0.401561 0.572393 0.426409 O\n0.748820 0.332766 0.332949 O\n0.251180 0.667234 0.667051 O\n0.813214 0.454792 0.434437 O\n0.186786 0.545208 0.565563 O\n0.550707 0.311748 0.447449 O\n0.449293 0.688252 0.552551 O\n0.180054 0.387803 0.683446 O\n0.819946 0.612197 0.316555 O\n0.442630 0.390613 0.338873 O\n0.557370 0.609387 0.661127 O\n0.323713 0.255422 0.796527 O\n0.676287 0.744578 0.203474 O\n0.484755 0.034481 0.825219 O\n0.515245 0.965519 0.174781 O\n0.065035 0.515568 0.199804 O\n0.934965 0.484432 0.800196 O\n0.841773 0.325733 0.217742 O\n0.158227 0.674267 0.782258 O\n0.186695 0.091002 0.701868 O\n0.813305 0.908998 0.298132 O\n0.740362 0.254553 0.706593 O\n0.259638 0.745447 0.293407 O\n0.088330 0.505702 0.311024 O\n0.911670 0.494298 0.688976 O\n0.524350 0.097849 0.264430 O\n0.475650 0.902151 0.735570 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"Y",
"V",
"H",
"O"
],
"chemical_system": "H-O-V-Y",
"density": 2.352309083090618,
"density_atomic": 0.1012125887920485,
"volume": 2213.1634283184935,
"volume_molar": 5.94999182599024,
"formula_full": "Y4 V20 H96 O104",
"formula_reduced": "YV5(H12O13)2",
"formula_anonymous": "AB5C24D26",
"energy": -1432.3246094,
"energy_per_atom": -6.394306291964286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1326.8766094,
"band_gap": 2.4156,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.846000Z",
"spacegroup": 2
},
{
"id": "mp-1200474",
"created_at": "2022-09-04T14:48:28.902567Z",
"structure_string": "B16 P64 H48 O96\n1.0\n9.078574 0.000000 0.000000\n0.000000 16.343838 0.000000\n0.000000 0.000000 24.551940\nB P H O\n16 64 48 96\ndirect\n0.273727 0.224959 0.296676 B\n0.773727 0.275041 0.703324 B\n0.726273 0.724959 0.203324 B\n0.226273 0.775041 0.796676 B\n0.726273 0.775041 0.703324 B\n0.226273 0.724959 0.296676 B\n0.273727 0.275041 0.796676 B\n0.773727 0.224959 0.203324 B\n0.711399 0.924662 0.469471 B\n0.211399 0.575338 0.530529 B\n0.288601 0.424662 0.030529 B\n0.788601 0.075338 0.969471 B\n0.288601 0.075338 0.530529 B\n0.788601 0.424662 0.469471 B\n0.711399 0.575338 0.969471 B\n0.211399 0.924662 0.030529 B\n0.800260 0.011369 0.432347 P\n0.300260 0.488631 0.567653 P\n0.199740 0.511369 0.067653 P\n0.699740 0.988631 0.932347 P\n0.199740 0.988631 0.567653 P\n0.699740 0.511369 0.432347 P\n0.800260 0.488631 0.932347 P\n0.300260 0.011369 0.067653 P\n0.159661 0.133454 0.313614 P\n0.659661 0.366546 0.686386 P\n0.840339 0.633454 0.186386 P\n0.340339 0.866546 0.813614 P\n0.840339 0.866546 0.686386 P\n0.340339 0.633454 0.313614 P\n0.159661 0.366546 0.813614 P\n0.659661 0.133454 0.186386 P\n0.161364 0.966587 0.262204 P\n0.661364 0.533413 0.737796 P\n0.838636 0.466587 0.237796 P\n0.338636 0.033413 0.762204 P\n0.838636 0.033413 0.737796 P\n0.338636 0.466587 0.262204 P\n0.161364 0.533413 0.762204 P\n0.661364 0.966587 0.237796 P\n0.013036 0.905217 0.367654 P\n0.513036 0.594783 0.632346 P\n0.986964 0.405217 0.132346 P\n0.486964 0.094783 0.867654 P\n0.986964 0.094783 0.632346 P\n0.486964 0.405217 0.367654 P\n0.013036 0.594783 0.867654 P\n0.513036 0.905217 0.132346 P\n0.877955 0.176178 0.481315 P\n0.377955 0.323822 0.518685 P\n0.122045 0.676178 0.018685 P\n0.622045 0.823822 0.981315 P\n0.122045 0.823822 0.518685 P\n0.622045 0.676178 0.481315 P\n0.877955 0.323822 0.981315 P\n0.377955 0.176178 0.018685 P\n0.926836 0.236675 0.364215 P\n0.426836 0.263325 0.635785 P\n0.073164 0.736675 0.135785 P\n0.573164 0.763325 0.864215 P\n0.073164 0.763325 0.635785 P\n0.573164 0.736675 0.364215 P\n0.926836 0.263325 0.864215 P\n0.426836 0.236675 0.135785 P\n0.311505 0.988979 0.368012 P\n0.811505 0.511021 0.631988 P\n0.688495 0.488979 0.131988 P\n0.188495 0.011021 0.868012 P\n0.688495 0.011021 0.631988 P\n0.188495 0.488979 0.368012 P\n0.311505 0.511021 0.868012 P\n0.811505 0.988979 0.131988 P\n0.632827 0.165665 0.402098 P\n0.132827 0.334335 0.597902 P\n0.367173 0.665665 0.097902 P\n0.867173 0.834335 0.902098 P\n0.367173 0.834335 0.597902 P\n0.867173 0.665665 0.402098 P\n0.632827 0.334335 0.902098 P\n0.132827 0.165665 0.097902 P\n0.812097 0.885452 0.489014 H\n0.312097 0.614548 0.510986 H\n0.187903 0.385452 0.010986 H\n0.687903 0.114548 0.989014 H\n0.187903 0.114548 0.510986 H\n0.687903 0.385452 0.489014 H\n0.812097 0.614548 0.989014 H\n0.312097 0.885452 0.010986 H\n0.644411 0.889189 0.433566 H\n0.144411 0.610811 0.566434 H\n0.355589 0.389189 0.066434 H\n0.855589 0.110811 0.933566 H\n0.355589 0.110811 0.566434 H\n0.855589 0.389189 0.433566 H\n0.644411 0.610811 0.933566 H\n0.144411 0.889189 0.066434 H\n0.395473 0.198399 0.286326 H\n0.895473 0.301601 0.713674 H\n0.604527 0.698399 0.213674 H\n0.104527 0.801601 0.786326 H\n0.604527 0.801601 0.713674 H\n0.104527 0.698399 0.286326 H\n0.395473 0.301601 0.786326 H\n0.895473 0.198399 0.213674 H\n0.268627 0.260829 0.340341 H\n0.768627 0.239171 0.659659 H\n0.731373 0.760829 0.159659 H\n0.231373 0.739171 0.840341 H\n0.731373 0.739171 0.659659 H\n0.231373 0.760829 0.340341 H\n0.268627 0.239171 0.840341 H\n0.768627 0.260829 0.159659 H\n0.631753 0.957805 0.502610 H\n0.131753 0.542195 0.497390 H\n0.368247 0.457805 0.997390 H\n0.868247 0.042195 0.002610 H\n0.368247 0.042195 0.497390 H\n0.868247 0.457805 0.502610 H\n0.631753 0.542195 0.002610 H\n0.131753 0.957805 0.997390 H\n0.210925 0.260402 0.259952 H\n0.710925 0.239598 0.740048 H\n0.789075 0.760402 0.240048 H\n0.289075 0.739598 0.759952 H\n0.789075 0.739598 0.740048 H\n0.289075 0.760402 0.259952 H\n0.210925 0.239598 0.759952 H\n0.710925 0.260402 0.240048 H\n0.307417 0.961530 0.302706 O\n0.807417 0.538470 0.697294 O\n0.692583 0.461530 0.197294 O\n0.192583 0.038470 0.802706 O\n0.692583 0.038470 0.697294 O\n0.192583 0.461530 0.302706 O\n0.307417 0.538470 0.802706 O\n0.807417 0.961530 0.197294 O\n0.686833 0.067525 0.398489 O\n0.186833 0.432475 0.601511 O\n0.313167 0.567525 0.101511 O\n0.813167 0.932475 0.898489 O\n0.313167 0.932475 0.601511 O\n0.813167 0.567525 0.398489 O\n0.686833 0.432475 0.898489 O\n0.186833 0.067525 0.101511 O\n0.031056 0.930743 0.302914 O\n0.531056 0.569257 0.697086 O\n0.968944 0.430743 0.197086 O\n0.468944 0.069257 0.802914 O\n0.968944 0.069257 0.697086 O\n0.468944 0.430743 0.302914 O\n0.031056 0.569257 0.802914 O\n0.531056 0.930743 0.197086 O\n0.175798 0.931938 0.392297 O\n0.675798 0.568062 0.607703 O\n0.824202 0.431938 0.107703 O\n0.324202 0.068062 0.892297 O\n0.824202 0.068062 0.607703 O\n0.324202 0.431938 0.392297 O\n0.175798 0.568062 0.892297 O\n0.675798 0.931938 0.107703 O\n0.752454 0.209502 0.360361 O\n0.252454 0.290498 0.639639 O\n0.247546 0.709502 0.139639 O\n0.747546 0.790498 0.860361 O\n0.247546 0.790498 0.639639 O\n0.747546 0.709502 0.360361 O\n0.752454 0.290498 0.860361 O\n0.252454 0.209502 0.139639 O\n0.966742 0.213897 0.428310 O\n0.466742 0.286103 0.571690 O\n0.033258 0.713897 0.071690 O\n0.533258 0.786103 0.928310 O\n0.033258 0.786103 0.571690 O\n0.533258 0.713897 0.428310 O\n0.966742 0.286103 0.928310 O\n0.466742 0.213897 0.071690 O\n0.995329 0.151623 0.334542 O\n0.495329 0.348377 0.665458 O\n0.004671 0.651623 0.165458 O\n0.504671 0.848377 0.834542 O\n0.004671 0.848377 0.665458 O\n0.504671 0.651623 0.334542 O\n0.995329 0.348377 0.834542 O\n0.495329 0.151623 0.165458 O\n0.227644 0.079898 0.362785 O\n0.727644 0.420102 0.637215 O\n0.772356 0.579898 0.137215 O\n0.272356 0.920102 0.862785 O\n0.772356 0.920102 0.637215 O\n0.272356 0.579898 0.362785 O\n0.227644 0.420102 0.862785 O\n0.727644 0.079898 0.137215 O\n0.130087 0.067931 0.265663 O\n0.630087 0.432069 0.734337 O\n0.869913 0.567931 0.234337 O\n0.369913 0.932069 0.765663 O\n0.869913 0.932069 0.734337 O\n0.369913 0.567931 0.265663 O\n0.130087 0.432069 0.765663 O\n0.630087 0.067931 0.234337 O\n0.704488 0.190314 0.462009 O\n0.204488 0.309686 0.537991 O\n0.295512 0.690314 0.037991 O\n0.795512 0.809686 0.962009 O\n0.295512 0.809686 0.537991 O\n0.795512 0.690314 0.462009 O\n0.704488 0.309686 0.962009 O\n0.204488 0.190314 0.037991 O\n0.889928 0.074859 0.470123 O\n0.389928 0.425141 0.529877 O\n0.110072 0.574859 0.029877 O\n0.610072 0.925141 0.970123 O\n0.110072 0.925141 0.529877 O\n0.610072 0.574859 0.470123 O\n0.889928 0.425141 0.970123 O\n0.389928 0.074859 0.029877 O\n0.917483 0.988854 0.385771 O\n0.417483 0.511146 0.614229 O\n0.082517 0.488854 0.114229 O\n0.582517 0.011146 0.885771 O\n0.082517 0.011146 0.614229 O\n0.582517 0.488854 0.385771 O\n0.917483 0.511146 0.885771 O\n0.417483 0.988854 0.114229 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-O-P",
"density": 1.7045867323454913,
"density_atomic": 0.06148802128096543,
"volume": 3642.9859887090347,
"volume_molar": 9.794006433354275,
"formula_full": "B16 P64 H48 O96",
"formula_reduced": "BP4(HO2)3",
"formula_anonymous": "AB3C4D6",
"energy": -1423.06744884,
"energy_per_atom": -6.352979682321428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1348.52344884,
"band_gap": 4.364,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.671000Z",
"spacegroup": 61
},
{
"id": "mp-1198863",
"created_at": "2022-09-04T14:45:31.060844Z",
"structure_string": "Hg96 S64 Cl64\n1.0\n18.475954 0.000000 -0.000000\n-0.000000 18.475954 -0.000000\n-0.000000 -0.000000 18.475954\nHg S Cl\n96 64 64\ndirect\n0.856950 0.356950 0.750000 Hg\n0.643050 0.250000 0.856950 Hg\n0.750000 0.143050 0.643050 Hg\n0.143050 0.643050 0.250000 Hg\n0.356950 0.750000 0.143050 Hg\n0.250000 0.856950 0.356950 Hg\n0.856950 0.643050 0.250000 Hg\n0.643050 0.750000 0.143050 Hg\n0.750000 0.856950 0.356950 Hg\n0.143050 0.356950 0.750000 Hg\n0.356950 0.250000 0.856950 Hg\n0.250000 0.143050 0.643050 Hg\n0.143050 0.643050 0.750000 Hg\n0.356950 0.750000 0.856950 Hg\n0.250000 0.856950 0.643050 Hg\n0.856950 0.356950 0.250000 Hg\n0.643050 0.250000 0.143050 Hg\n0.750000 0.143050 0.356950 Hg\n0.143050 0.356950 0.250000 Hg\n0.356950 0.250000 0.143050 Hg\n0.250000 0.143050 0.356950 Hg\n0.856950 0.643050 0.750000 Hg\n0.643050 0.750000 0.856950 Hg\n0.750000 0.856950 0.643050 Hg\n0.641237 0.384018 0.000000 Hg\n0.615982 0.000000 0.641237 Hg\n-0.000000 0.358763 0.615982 Hg\n0.358763 0.615982 0.000000 Hg\n0.384018 -0.000000 0.358763 Hg\n-0.000000 0.641237 0.384018 Hg\n0.641237 0.615982 0.000000 Hg\n0.615982 -0.000000 0.358763 Hg\n0.358763 0.384018 0.000000 Hg\n0.384018 0.000000 0.641237 Hg\n-0.000000 0.641237 0.615982 Hg\n-0.000000 0.358763 0.384018 Hg\n0.141237 0.500000 0.884018 Hg\n0.115982 0.141237 0.500000 Hg\n0.500000 0.115982 0.858763 Hg\n0.858763 0.500000 0.115982 Hg\n0.884018 0.858763 0.500000 Hg\n0.500000 0.884018 0.141237 Hg\n0.141237 0.500000 0.115982 Hg\n0.115982 0.858763 0.500000 Hg\n0.858763 0.500000 0.884018 Hg\n0.884018 0.141237 0.500000 Hg\n0.500000 0.115982 0.141237 Hg\n0.500000 0.884018 0.858763 Hg\n0.635168 0.500000 0.644756 Hg\n0.500000 0.355244 0.635168 Hg\n0.644756 0.364832 0.500000 Hg\n0.364832 0.500000 0.355244 Hg\n0.500000 0.644756 0.364832 Hg\n0.355244 0.635168 0.500000 Hg\n0.635168 0.500000 0.355244 Hg\n0.644756 0.635168 0.500000 Hg\n0.364832 0.500000 0.644756 Hg\n0.355244 0.364832 0.500000 Hg\n0.500000 0.644756 0.635168 Hg\n0.500000 0.355244 0.364832 Hg\n0.135168 0.144756 0.000000 Hg\n-0.000000 0.135168 0.855244 Hg\n0.144756 0.000000 0.864832 Hg\n0.864832 0.855244 0.000000 Hg\n-0.000000 0.864832 0.144756 Hg\n0.855244 0.000000 0.135168 Hg\n0.135168 0.855244 0.000000 Hg\n0.144756 -0.000000 0.135168 Hg\n0.864832 0.144756 0.000000 Hg\n0.855244 -0.000000 0.864832 Hg\n-0.000000 0.135168 0.144756 Hg\n-0.000000 0.864832 0.855244 Hg\n0.863299 0.500000 0.615921 Hg\n0.500000 0.384079 0.863299 Hg\n0.615921 0.136701 0.500000 Hg\n0.136701 0.500000 0.384079 Hg\n0.500000 0.615921 0.136701 Hg\n0.384079 0.863299 0.500000 Hg\n0.863299 0.500000 0.384079 Hg\n0.615921 0.863299 0.500000 Hg\n0.136701 0.500000 0.615921 Hg\n0.384079 0.136701 0.500000 Hg\n0.500000 0.615921 0.863299 Hg\n0.500000 0.384079 0.136701 Hg\n0.363299 0.115921 0.000000 Hg\n-0.000000 0.363299 0.884079 Hg\n0.115921 -0.000000 0.636701 Hg\n0.636701 0.884079 0.000000 Hg\n-0.000000 0.636701 0.115921 Hg\n0.884079 0.000000 0.363299 Hg\n0.363299 0.884079 0.000000 Hg\n0.115921 -0.000000 0.363299 Hg\n0.636701 0.115921 0.000000 Hg\n0.884079 0.000000 0.636701 Hg\n-0.000000 0.363299 0.115921 Hg\n-0.000000 0.636701 0.884079 Hg\n0.631653 0.368347 0.631653 S\n0.368347 0.631653 0.368347 S\n0.631653 0.631653 0.368347 S\n0.368347 0.368347 0.631653 S\n0.368347 0.631653 0.631653 S\n0.631653 0.368347 0.368347 S\n0.368347 0.368347 0.368347 S\n0.631653 0.631653 0.631653 S\n0.131654 0.131654 0.868347 S\n0.868347 0.868347 0.131654 S\n0.131654 0.868347 0.131654 S\n0.868347 0.131654 0.868347 S\n0.868347 0.131654 0.131654 S\n0.131654 0.868347 0.868347 S\n0.868347 0.868347 0.868347 S\n0.131654 0.131654 0.131654 S\n0.868139 0.368728 0.881824 S\n0.631272 0.118176 0.868139 S\n0.881824 0.131861 0.631272 S\n0.131861 0.631272 0.118176 S\n0.368728 0.881824 0.131861 S\n0.118176 0.868139 0.368728 S\n0.868139 0.631272 0.118176 S\n0.631272 0.881824 0.131861 S\n0.881824 0.868139 0.368728 S\n0.131861 0.368728 0.881824 S\n0.368728 0.118176 0.868139 S\n0.118176 0.131861 0.631272 S\n0.131861 0.631272 0.881824 S\n0.368728 0.881824 0.868139 S\n0.118176 0.868139 0.631272 S\n0.868139 0.368728 0.118176 S\n0.631272 0.118176 0.131861 S\n0.881824 0.131861 0.368728 S\n0.131861 0.368728 0.118176 S\n0.368728 0.118176 0.131861 S\n0.118176 0.131861 0.368728 S\n0.868139 0.631272 0.881824 S\n0.631272 0.881824 0.868139 S\n0.881824 0.868139 0.631272 S\n0.368139 0.381824 0.868728 S\n0.131272 0.368139 0.618176 S\n0.381824 0.131272 0.631861 S\n0.631861 0.618176 0.131272 S\n0.868728 0.631861 0.381824 S\n0.618176 0.868728 0.368139 S\n0.368139 0.618176 0.131272 S\n0.131272 0.631861 0.381824 S\n0.381824 0.868728 0.368139 S\n0.631861 0.381824 0.868728 S\n0.868728 0.368139 0.618176 S\n0.618176 0.131272 0.631861 S\n0.631861 0.381824 0.131272 S\n0.868728 0.368139 0.381824 S\n0.618176 0.131272 0.368139 S\n0.368139 0.618176 0.868728 S\n0.131272 0.631861 0.618176 S\n0.381824 0.868728 0.631861 S\n0.631861 0.618176 0.868728 S\n0.868728 0.631861 0.618176 S\n0.618176 0.868728 0.631861 S\n0.368139 0.381824 0.131272 S\n0.131272 0.368139 0.381824 S\n0.381824 0.131272 0.368139 S\n0.500000 0.500000 0.500000 Cl\n-0.000000 -0.000000 0.000000 Cl\n0.750000 0.500000 0.000000 Cl\n0.500000 -0.000000 0.750000 Cl\n-0.000000 0.250000 0.500000 Cl\n0.250000 0.500000 0.000000 Cl\n0.500000 0.000000 0.250000 Cl\n-0.000000 0.750000 0.500000 Cl\n-0.000000 0.500000 0.000000 Cl\n0.500000 0.000000 0.000000 Cl\n-0.000000 -0.000000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n-0.000000 0.500000 0.500000 Cl\n0.500000 -0.000000 0.500000 Cl\n-0.000000 0.500000 0.750000 Cl\n0.500000 0.250000 0.000000 Cl\n0.750000 0.000000 0.500000 Cl\n-0.000000 0.500000 0.250000 Cl\n0.500000 0.750000 0.000000 Cl\n0.250000 0.000000 0.500000 Cl\n0.750000 0.250000 0.750000 Cl\n0.250000 0.750000 0.250000 Cl\n0.750000 0.750000 0.250000 Cl\n0.250000 0.250000 0.750000 Cl\n0.250000 0.750000 0.750000 Cl\n0.750000 0.250000 0.250000 Cl\n0.250000 0.250000 0.250000 Cl\n0.750000 0.750000 0.750000 Cl\n0.744061 0.500000 0.500000 Cl\n0.500000 0.500000 0.744061 Cl\n0.500000 0.255939 0.500000 Cl\n0.255939 0.500000 0.500000 Cl\n0.500000 0.500000 0.255939 Cl\n0.500000 0.744061 0.500000 Cl\n0.244061 0.000000 0.000000 Cl\n-0.000000 0.244061 0.000000 Cl\n-0.000000 -0.000000 0.755939 Cl\n0.755939 -0.000000 0.000000 Cl\n-0.000000 0.755939 0.000000 Cl\n-0.000000 0.000000 0.244061 Cl\n-0.000000 0.258951 0.755044 Cl\n0.741049 0.244956 0.000000 Cl\n0.755044 -0.000000 0.741049 Cl\n-0.000000 0.741049 0.244956 Cl\n0.258951 0.755044 0.000000 Cl\n0.244956 0.000000 0.258951 Cl\n0.741049 0.755044 0.000000 Cl\n0.755044 0.000000 0.258951 Cl\n0.258951 0.244956 0.000000 Cl\n0.244956 -0.000000 0.741049 Cl\n-0.000000 0.741049 0.755044 Cl\n-0.000000 0.258951 0.244956 Cl\n0.500000 0.255044 0.758951 Cl\n0.241049 0.500000 0.744956 Cl\n0.255044 0.241049 0.500000 Cl\n0.500000 0.744956 0.241049 Cl\n0.758951 0.500000 0.255044 Cl\n0.744956 0.758951 0.500000 Cl\n0.241049 0.500000 0.255044 Cl\n0.255044 0.758951 0.500000 Cl\n0.758951 0.500000 0.744956 Cl\n0.744956 0.241049 0.500000 Cl\n0.500000 0.255044 0.241049 Cl\n0.500000 0.744956 0.758951 Cl\n",
"nsites": 224,
"nelements": 3,
"elements": [
"Hg",
"S",
"Cl"
],
"chemical_system": "Cl-Hg-S",
"density": 6.2077127511280175,
"density_atomic": 0.03551627429540632,
"volume": 6306.967846257799,
"volume_molar": 16.956003633463617,
"formula_full": "Hg96 S64 Cl64",
"formula_reduced": "Hg3(SCl)2",
"formula_anonymous": "A2B2C3",
"energy": -569.21924273,
"energy_per_atom": -2.5411573336160713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.73124273,
"band_gap": 1.7932,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020418,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.435000Z",
"spacegroup": 223
},
{
"id": "mp-1200013",
"created_at": "2022-09-04T14:40:08.944322Z",
"structure_string": "Rb36 Mg12 B58 O116 F2\n1.0\n-11.201579 -0.000000 0.035545\n-5.600790 10.010119 0.017773\n0.025968 0.000000 -31.502944\nRb Mg B O F\n36 12 58 116 2\ndirect\n0.506499 0.672691 0.269016 Rb\n0.820810 0.672691 0.230984 Rb\n0.493501 0.327309 0.730984 Rb\n0.179190 0.327309 0.769016 Rb\n0.164147 0.984560 0.233597 Rb\n0.851294 0.984560 0.266403 Rb\n0.835853 0.015440 0.766403 Rb\n0.148706 0.015440 0.733597 Rb\n0.498082 0.362231 0.229678 Rb\n0.139687 0.362231 0.270322 Rb\n0.501918 0.637769 0.770322 Rb\n0.860313 0.637769 0.729678 Rb\n0.518742 0.747456 0.380010 Rb\n0.733801 0.747456 0.119990 Rb\n0.481258 0.252544 0.619990 Rb\n0.266199 0.252544 0.880010 Rb\n0.190389 0.696493 0.428477 Rb\n0.113117 0.696493 0.071523 Rb\n0.809611 0.303507 0.571523 Rb\n0.886883 0.303507 0.928477 Rb\n0.791183 0.384683 0.435027 Rb\n0.824133 0.384683 0.064973 Rb\n0.208817 0.615317 0.564973 Rb\n0.175867 0.615317 0.935027 Rb\n0.465559 0.360961 0.097872 Rb\n0.173480 0.360961 0.402128 Rb\n0.534441 0.639039 0.902128 Rb\n0.826520 0.639039 0.597872 Rb\n0.128678 0.050956 0.108540 Rb\n0.820366 0.050956 0.391460 Rb\n0.871322 0.949044 0.891460 Rb\n0.179634 0.949044 0.608540 Rb\n0.495075 0.053322 0.436974 Rb\n0.451603 0.053322 0.063026 Rb\n0.504925 0.946678 0.563026 Rb\n0.548397 0.946678 0.936974 Rb\n0.126458 0.077501 0.345325 Mg\n0.796041 0.077501 0.154675 Mg\n0.873542 0.922499 0.654675 Mg\n0.203959 0.922499 0.845325 Mg\n0.430315 0.693827 0.160688 Mg\n0.875858 0.693827 0.339312 Mg\n0.569685 0.306173 0.839312 Mg\n0.124142 0.306173 0.660688 Mg\n0.474997 0.675998 0.511765 Mg\n0.849005 0.675998 0.988235 Mg\n0.525003 0.324002 0.488235 Mg\n0.150995 0.324002 0.011765 Mg\n0.241468 0.777018 0.329939 B\n0.981514 0.777018 0.170061 B\n0.758532 0.222982 0.670061 B\n0.018486 0.222982 0.829939 B\n0.365853 0.519734 0.333641 B\n0.114413 0.519734 0.166359 B\n0.634147 0.480266 0.666359 B\n0.885587 0.480266 0.833641 B\n0.218653 0.653324 0.196546 B\n0.128023 0.653324 0.303454 B\n0.781347 0.346676 0.803454 B\n0.871977 0.346676 0.696546 B\n0.414738 0.690942 0.070474 B\n0.894320 0.690942 0.429526 B\n0.585262 0.309058 0.929526 B\n0.105680 0.309058 0.570474 B\n0.737895 0.489305 0.173651 B\n0.772799 0.489305 0.326349 B\n0.262105 0.510695 0.826349 B\n0.227201 0.510695 0.673651 B\n0.622296 0.381219 0.338303 B\n0.996485 0.381219 0.161697 B\n0.377704 0.618781 0.661697 B\n0.003515 0.618781 0.838303 B\n0.473754 0.368187 0.396077 B\n0.158059 0.368187 0.103923 B\n0.526246 0.631813 0.603923 B\n0.841941 0.631813 0.896077 B\n0.496308 0.007384 0.250000 B\n0.503692 0.992616 0.750000 B\n0.368243 0.088012 0.319863 B\n0.543745 0.088012 0.180137 B\n0.631757 0.911988 0.680137 B\n0.456255 0.911988 0.819863 B\n0.442949 0.937864 0.178814 B\n0.619187 0.937864 0.321186 B\n0.557051 0.062136 0.821186 B\n0.380813 0.062136 0.678814 B\n0.097709 0.094537 0.439296 B\n0.807754 0.094537 0.060704 B\n0.902291 0.905463 0.560704 B\n0.192246 0.905463 0.939296 B\n0.821614 0.844414 0.493348 B\n0.333972 0.844414 0.006652 B\n0.178386 0.155586 0.506652 B\n0.666028 0.155586 0.993348 B\n0.226969 0.917959 0.492695 B\n0.855072 0.917959 0.007305 B\n0.773031 0.082041 0.507305 B\n0.144928 0.082041 0.992695 B\n0.864608 0.251628 0.309802 B\n0.883764 0.251628 0.190198 B\n0.135392 0.748372 0.690198 B\n0.116236 0.748372 0.809802 B\n0.689109 0.727619 0.469580 B\n0.583272 0.727619 0.030420 B\n0.310891 0.272381 0.530420 B\n0.416728 0.272381 0.969580 B\n0.214037 0.535048 0.193620 O\n0.250915 0.535048 0.306380 O\n0.785963 0.464952 0.806380 O\n0.749085 0.464952 0.693620 O\n0.497529 0.439268 0.313132 O\n0.063203 0.439268 0.186868 O\n0.502471 0.560732 0.686868 O\n0.936797 0.560732 0.813132 O\n0.620791 0.605083 0.178278 O\n0.774126 0.605083 0.321722 O\n0.379209 0.394917 0.821722 O\n0.225874 0.394917 0.678278 O\n0.665725 0.485246 0.347201 O\n0.849028 0.485246 0.152799 O\n0.334275 0.514754 0.652799 O\n0.150972 0.514754 0.847201 O\n0.249979 0.153692 0.341482 O\n0.596329 0.153692 0.158518 O\n0.750021 0.846308 0.658518 O\n0.403671 0.846308 0.841482 O\n0.184243 0.458698 0.125616 O\n0.357059 0.458698 0.374384 O\n0.815757 0.541302 0.874384 O\n0.642941 0.541302 0.625616 O\n0.333820 0.658044 0.206024 O\n0.008136 0.658044 0.293976 O\n0.666180 0.341956 0.793976 O\n0.991864 0.341956 0.706024 O\n0.035960 0.128854 0.401071 O\n0.835185 0.128854 0.098929 O\n0.964040 0.871146 0.598929 O\n0.164815 0.871146 0.901071 O\n0.386177 0.642329 0.105547 O\n0.971494 0.642329 0.394453 O\n0.613823 0.357671 0.894453 O\n0.028506 0.357671 0.605547 O\n0.976864 0.132140 0.304284 O\n0.890996 0.132140 0.195716 O\n0.023136 0.867860 0.695716 O\n0.109004 0.867860 0.804284 O\n0.249862 0.889337 0.333811 O\n0.860801 0.889337 0.166189 O\n0.750138 0.110663 0.666189 O\n0.139199 0.110663 0.833811 O\n0.493242 0.014526 0.342707 O\n0.492232 0.014526 0.157293 O\n0.506758 0.985474 0.657293 O\n0.507768 0.985474 0.842707 O\n0.373815 0.091349 0.275913 O\n0.534836 0.091349 0.224087 O\n0.626185 0.908651 0.724087 O\n0.465164 0.908651 0.775913 O\n0.381027 0.882888 0.156117 O\n0.736085 0.882888 0.343883 O\n0.618973 0.117112 0.843883 O\n0.263915 0.117112 0.656117 O\n0.347568 0.656514 0.344526 O\n0.995919 0.656514 0.155474 O\n0.652432 0.343486 0.655474 O\n0.004081 0.343486 0.844526 O\n0.463262 0.920772 0.222489 O\n0.615966 0.920772 0.277511 O\n0.536738 0.079228 0.777511 O\n0.384034 0.079228 0.722489 O\n0.096432 0.776614 0.188875 O\n0.126955 0.776614 0.311125 O\n0.903568 0.223386 0.811125 O\n0.873045 0.223386 0.688875 O\n0.155865 0.960790 0.453624 O\n0.883345 0.960790 0.046376 O\n0.844135 0.039210 0.546376 O\n0.116655 0.039210 0.953624 O\n0.279863 0.788653 0.504079 O\n0.931484 0.788653 0.995921 O\n0.720137 0.211347 0.495921 O\n0.068516 0.211347 0.004079 O\n0.753008 0.369053 0.190418 O\n0.877939 0.369053 0.309582 O\n0.246992 0.630947 0.809582 O\n0.122061 0.630947 0.690418 O\n0.603652 0.332851 0.380710 O\n0.063497 0.332851 0.119290 O\n0.396348 0.667149 0.619290 O\n0.936503 0.667149 0.880710 O\n0.999559 0.264508 0.183554 O\n0.735933 0.264508 0.316446 O\n0.000441 0.735492 0.816446 O\n0.264067 0.735492 0.683554 O\n0.105046 0.188343 0.465615 O\n0.706612 0.188343 0.034385 O\n0.894954 0.811657 0.534385 O\n0.293388 0.811657 0.965615 O\n0.786941 0.661441 0.437269 O\n0.551618 0.661441 0.062731 O\n0.213059 0.338559 0.562731 O\n0.448382 0.338559 0.937269 O\n0.542318 0.684789 0.567088 O\n0.772893 0.684789 0.932912 O\n0.457682 0.315211 0.432912 O\n0.227107 0.315211 0.067088 O\n0.578949 0.710265 0.470250 O\n0.710787 0.710265 0.029750 O\n0.421051 0.289735 0.529750 O\n0.289213 0.289735 0.970250 O\n0.706723 0.813275 0.496727 O\n0.480002 0.813275 0.003273 O\n0.293277 0.186725 0.503273 O\n0.519998 0.186725 0.996727 O\n0.917133 0.767920 0.458906 O\n0.314948 0.767920 0.041094 O\n0.082867 0.232080 0.541094 O\n0.685052 0.232080 0.958906 O\n0.252398 0.989367 0.017392 O\n0.758235 0.989367 0.482608 O\n0.747602 0.010633 0.982608 O\n0.241765 0.010633 0.517392 O\n0.500000 0.500000 0.500000 F\n-0.000000 0.500000 -0.000000 F\n",
"nsites": 224,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"B",
"O",
"F"
],
"chemical_system": "B-F-Mg-O-Rb",
"density": 2.7685764803386563,
"density_atomic": 0.06341317915042441,
"volume": 3532.388740022677,
"volume_molar": 9.49667063011411,
"formula_full": "Rb36 Mg12 B58 O116 F2",
"formula_reduced": "Rb18Mg6B29O58F",
"formula_anonymous": "AB6C18D29E58",
"energy": -1642.10337562,
"energy_per_atom": -7.330818641160714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1561.48737562,
"band_gap": 3.8247,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001557,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.336000Z",
"spacegroup": 15
},
{
"id": "mp-1194812",
"created_at": "2022-09-04T14:41:11.870465Z",
"structure_string": "Fe12 H84 C48 N6 O72\n1.0\n-7.263509 -12.582674 0.000909\n7.265160 -12.583627 0.000000\n-0.000334 -8.389277 14.046597\nFe H C N O\n12 84 48 6 72\ndirect\n0.499994 0.500037 0.499942 Fe\n0.999994 0.000027 0.999942 Fe\n0.336059 0.336044 0.991824 Fe\n0.836059 0.836072 0.491824 Fe\n0.663923 0.663936 0.008206 Fe\n0.163923 0.163935 0.508206 Fe\n0.249982 0.923625 0.249970 Fe\n0.923525 0.576429 0.250044 Fe\n0.576460 0.249961 0.249951 Fe\n0.749982 0.076421 0.749970 Fe\n0.076460 0.423627 0.749951 Fe\n0.423525 0.750001 0.750044 Fe\n0.634803 0.875079 0.342668 H\n0.875078 0.147457 0.342673 H\n0.147448 0.634795 0.342676 H\n0.134803 0.647450 0.842668 H\n0.647448 0.375082 0.842676 H\n0.375078 0.134792 0.842673 H\n0.365195 0.124920 0.657337 H\n0.124921 0.852542 0.657332 H\n0.852553 0.365203 0.657329 H\n0.865195 0.352548 0.157337 H\n0.352553 0.624915 0.157329 H\n0.624921 0.865205 0.157332 H\n0.349626 0.096685 0.085696 H\n0.096682 0.467989 0.085689 H\n0.468006 0.349599 0.085708 H\n0.849626 0.967993 0.585696 H\n0.968006 0.596686 0.585708 H\n0.596682 0.849640 0.585689 H\n0.650345 0.903304 0.914327 H\n0.903314 0.532017 0.914323 H\n0.532001 0.650388 0.914300 H\n0.150345 0.032024 0.414327 H\n0.032001 0.403312 0.414300 H\n0.403314 0.150346 0.414323 H\n0.075054 0.818971 0.381429 H\n0.818951 0.724572 0.381443 H\n0.724546 0.075049 0.381425 H\n0.575054 0.224547 0.881429 H\n0.224546 0.318979 0.881425 H\n0.318951 0.575035 0.881443 H\n0.924973 0.181036 0.618558 H\n0.181055 0.275418 0.618552 H\n0.275446 0.924959 0.618572 H\n0.424973 0.775433 0.118558 H\n0.775446 0.681022 0.118572 H\n0.681055 0.424975 0.118552 H\n0.401336 0.743071 0.388765 H\n0.743101 0.466822 0.388748 H\n0.466825 0.401340 0.388764 H\n0.901336 0.966827 0.888765 H\n0.966825 0.243070 0.888764 H\n0.243101 0.901328 0.888748 H\n0.598672 0.256909 0.611248 H\n0.256890 0.533174 0.611258 H\n0.533180 0.598663 0.611239 H\n0.098672 0.033171 0.111248 H\n0.033180 0.756919 0.111239 H\n0.756890 0.098679 0.111258 H\n0.523831 0.044289 0.247239 H\n0.044297 0.184637 0.247239 H\n0.184628 0.523828 0.247263 H\n0.023831 0.684640 0.747239 H\n0.684628 0.544280 0.747263 H\n0.544297 0.023827 0.747239 H\n0.476168 0.955713 0.752759 H\n0.955714 0.815363 0.752749 H\n0.815372 0.476170 0.752735 H\n0.976168 0.315360 0.252759 H\n0.315372 0.455723 0.252735 H\n0.455714 0.976174 0.252749 H\n0.566847 0.801998 0.340460 H\n0.801978 0.290699 0.340468 H\n0.290705 0.566847 0.340459 H\n0.066847 0.790695 0.840460 H\n0.790705 0.301990 0.840459 H\n0.301978 0.066854 0.840468 H\n0.433155 0.197994 0.659546 H\n0.198015 0.709299 0.659538 H\n0.709296 0.433156 0.659548 H\n0.933155 0.209305 0.159546 H\n0.209296 0.698000 0.159548 H\n0.698015 0.933147 0.159538 H\n0.490274 0.906781 0.400854 H\n0.906782 0.202091 0.400847 H\n0.202084 0.490281 0.400851 H\n0.990274 0.702091 0.900854 H\n0.702084 0.406783 0.900851 H\n0.406782 0.990281 0.900847 H\n0.509729 0.093211 0.599156 H\n0.093212 0.797905 0.599163 H\n0.797912 0.509719 0.599158 H\n0.009729 0.297904 0.099156 H\n0.297912 0.593210 0.099158 H\n0.593212 0.009721 0.099163 H\n0.261054 0.147666 0.111335 C\n0.147623 0.479954 0.111340 C\n0.479938 0.261056 0.111321 C\n0.761054 0.979945 0.611335 C\n0.979938 0.647685 0.611321 C\n0.647623 0.761083 0.611340 C\n0.738906 0.852353 0.888677 C\n0.852386 0.520053 0.888663 C\n0.520057 0.738933 0.888675 C\n0.238906 0.020064 0.388677 C\n0.020057 0.352334 0.388675 C\n0.352386 0.238898 0.388663 C\n0.026363 0.908034 0.376472 C\n0.908021 0.689158 0.376473 C\n0.689123 0.026361 0.376472 C\n0.526363 0.189131 0.876472 C\n0.189123 0.408043 0.876472 C\n0.408021 0.526348 0.876473 C\n0.973655 0.091971 0.623536 C\n0.091987 0.310830 0.623529 C\n0.310866 0.973643 0.623534 C\n0.473655 0.810837 0.123536 C\n0.810866 0.591957 0.123534 C\n0.591987 0.473654 0.123529 C\n0.361584 0.700193 0.381449 C\n0.700248 0.556773 0.381425 C\n0.556775 0.361604 0.381459 C\n0.861584 0.056774 0.881449 C\n0.056775 0.200162 0.881459 C\n0.200248 0.861554 0.881425 C\n0.638436 0.299777 0.618555 C\n0.299736 0.443221 0.618586 C\n0.443228 0.638406 0.618550 C\n0.138436 0.943232 0.118555 C\n0.943228 0.799816 0.118550 C\n0.799736 0.138458 0.118586 C\n0.558144 0.881718 0.339473 C\n0.881707 0.220665 0.339478 C\n0.220669 0.558142 0.339475 C\n0.058144 0.720665 0.839473 C\n0.720669 0.381714 0.839475 C\n0.381707 0.058150 0.839478 C\n0.441854 0.118275 0.660535 C\n0.118289 0.779336 0.660528 C\n0.779333 0.441855 0.660533 C\n0.941854 0.279336 0.160535 C\n0.279333 0.618279 0.160533 C\n0.618289 0.941847 0.160528 C\n0.532395 0.967603 0.250006 N\n0.967602 0.250002 0.250003 N\n0.250000 0.532395 0.250004 N\n0.032395 0.749996 0.750006 N\n0.750000 0.467600 0.750004 N\n0.467602 0.032393 0.750003 N\n0.195638 0.098957 0.172035 O\n0.098804 0.533376 0.172064 O\n0.533364 0.195606 0.172032 O\n0.695638 0.033370 0.672035 O\n0.033364 0.598998 0.672032 O\n0.598804 0.695755 0.672064 O\n0.804226 0.901206 0.827945 O\n0.901258 0.466632 0.827928 O\n0.466624 0.804337 0.827971 O\n0.304226 0.966623 0.327945 O\n0.966624 0.401068 0.327971 O\n0.401257 0.304183 0.327928 O\n0.288960 0.756499 0.337475 O\n0.756591 0.617047 0.337443 O\n0.617098 0.288950 0.337489 O\n0.788960 0.117066 0.837475 O\n0.117098 0.256463 0.837489 O\n0.256591 0.788919 0.837443 O\n0.711097 0.243389 0.662563 O\n0.243363 0.382957 0.662579 O\n0.382922 0.711060 0.662528 O\n0.211097 0.882950 0.162563 O\n0.882922 0.743490 0.162528 O\n0.743363 0.211101 0.162579 O\n0.076627 0.973670 0.335606 O\n0.973633 0.614129 0.335597 O\n0.614087 0.076624 0.335604 O\n0.576627 0.114096 0.835606 O\n0.114087 0.473685 0.835604 O\n0.473633 0.576641 0.835597 O\n0.923349 0.026387 0.664407 O\n0.026393 0.385854 0.664410 O\n0.385889 0.923369 0.664406 O\n0.423349 0.885858 0.164407 O\n0.885889 0.526336 0.164406 O\n0.526393 0.423343 0.164410 O\n0.392559 0.594985 0.418468 O\n0.595047 0.594020 0.418432 O\n0.593979 0.392579 0.418478 O\n0.892559 0.093988 0.918468 O\n0.093979 0.094964 0.918478 O\n0.095047 0.892501 0.918432 O\n0.607493 0.404938 0.581581 O\n0.404927 0.405969 0.581597 O\n0.406012 0.607433 0.581549 O\n0.107493 0.905988 0.081581 O\n0.906012 0.905005 0.081549 O\n0.904927 0.107508 0.081597 O\n0.920780 0.938733 0.412908 O\n0.938727 0.727573 0.412917 O\n0.727565 0.920798 0.412909 O\n0.420780 0.227579 0.912908 O\n0.227565 0.438728 0.912909 O\n0.438727 0.420782 0.912917 O\n0.079245 0.061263 0.587072 O\n0.061272 0.272430 0.587075 O\n0.272437 0.079213 0.587077 O\n0.579245 0.772419 0.087072 O\n0.772437 0.561274 0.087077 O\n0.561272 0.579223 0.087075 O\n0.230084 0.252930 0.077987 O\n0.252897 0.439038 0.078012 O\n0.438974 0.230118 0.077973 O\n0.730084 0.938999 0.577987 O\n0.938974 0.752935 0.577973 O\n0.752897 0.730053 0.578012 O\n0.769953 0.747104 0.921977 O\n0.747113 0.560952 0.921975 O\n0.561022 0.769894 0.922009 O\n0.269953 0.060966 0.421977 O\n0.061022 0.247075 0.422009 O\n0.247113 0.269960 0.421975 O\n",
"nsites": 222,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O",
"density": 1.6601667751498195,
"density_atomic": 0.08645219089620974,
"volume": 2567.8932794950483,
"volume_molar": 6.965862516115857,
"formula_full": "Fe12 H84 C48 N6 O72",
"formula_reduced": "Fe2H14C8NO12",
"formula_anonymous": "AB2C8D12E14",
"energy": -1456.2614094,
"energy_per_atom": -6.5597360783783785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1377.5594094,
"band_gap": 1.6743,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 54.0001938,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.835000Z",
"spacegroup": 167
},
{
"id": "mp-1196440",
"created_at": "2022-09-04T14:41:20.142106Z",
"structure_string": "Zn4 Si16 H140 C52 Cl4 O4\n1.0\n-9.793321 0.000000 2.649780\n-0.072414 0.000000 -13.365889\n0.000000 -21.645581 0.000000\nZn Si H C Cl O\n4 16 140 52 4 4\ndirect\n0.423100 0.423090 0.562164 Zn\n0.923100 0.923090 0.937836 Zn\n0.576900 0.576910 0.437836 Zn\n0.076900 0.076910 0.062164 Zn\n0.389741 0.268896 0.622705 Si\n0.889741 0.768896 0.877295 Si\n0.610259 0.731104 0.377295 Si\n0.110259 0.231104 0.122705 Si\n0.609685 0.245750 0.640519 Si\n0.109685 0.745750 0.859481 Si\n0.390315 0.754250 0.359481 Si\n0.890315 0.254250 0.140519 Si\n0.288575 0.280875 0.720143 Si\n0.788575 0.780875 0.779857 Si\n0.711425 0.719125 0.279857 Si\n0.211425 0.219125 0.220143 Si\n0.257300 0.129389 0.564664 Si\n0.757300 0.629389 0.935336 Si\n0.742700 0.870611 0.435336 Si\n0.242700 0.370611 0.064664 Si\n0.561270 0.051362 0.638917 H\n0.061270 0.551362 0.861083 H\n0.438730 0.948638 0.361083 H\n0.938730 0.448638 0.138917 H\n0.562333 0.097000 0.716197 H\n0.062333 0.597000 0.783803 H\n0.437667 0.903000 0.283803 H\n0.937667 0.403000 0.216197 H\n0.718543 0.110537 0.675523 H\n0.218543 0.610537 0.824477 H\n0.281457 0.889463 0.324477 H\n0.781457 0.389463 0.175523 H\n0.670111 0.208903 0.531394 H\n0.170111 0.708903 0.968606 H\n0.329888 0.791097 0.468606 H\n0.829889 0.291097 0.031394 H\n0.816571 0.254777 0.578770 H\n0.316571 0.754777 0.921230 H\n0.183429 0.745223 0.421230 H\n0.683429 0.245223 0.078770 H\n0.727644 0.343422 0.548736 H\n0.227644 0.843422 0.951264 H\n0.272356 0.656578 0.451264 H\n0.772356 0.156578 0.048736 H\n0.657520 0.336576 0.743578 H\n0.157520 0.836576 0.756422 H\n0.342480 0.663424 0.256422 H\n0.842480 0.163424 0.243578 H\n0.719209 0.423032 0.681377 H\n0.219209 0.923032 0.818623 H\n0.280791 0.576968 0.318623 H\n0.780791 0.076968 0.181377 H\n0.809154 0.330731 0.704118 H\n0.309154 0.830731 0.795882 H\n0.190846 0.669269 0.295882 H\n0.690846 0.169269 0.204118 H\n0.427775 0.190734 0.785814 H\n0.927775 0.690734 0.714186 H\n0.572225 0.809266 0.214186 H\n0.072225 0.309266 0.285814 H\n0.272274 0.102829 0.763098 H\n0.772274 0.602829 0.736902 H\n0.727726 0.897171 0.236902 H\n0.227726 0.397171 0.263098 H\n0.272222 0.195256 0.822143 H\n0.772222 0.695256 0.677857 H\n0.727778 0.804744 0.177857 H\n0.227778 0.304744 0.322143 H\n0.469713 0.430978 0.762131 H\n0.969713 0.930978 0.737869 H\n0.530287 0.569022 0.237869 H\n0.030287 0.069022 0.262131 H\n0.311274 0.413316 0.801634 H\n0.811274 0.913316 0.698366 H\n0.688726 0.586684 0.198366 H\n0.188726 0.086684 0.301634 H\n0.334373 0.473515 0.727494 H\n0.834373 0.973515 0.772506 H\n0.665627 0.526485 0.272506 H\n0.165627 0.026485 0.227494 H\n0.043995 0.184652 0.698694 H\n0.543995 0.684652 0.801306 H\n0.956005 0.815348 0.301306 H\n0.456005 0.315348 0.198694 H\n0.068591 0.320438 0.688354 H\n0.568591 0.820438 0.811646 H\n0.931409 0.679562 0.311646 H\n0.431409 0.179562 0.188354 H\n0.061650 0.267576 0.764171 H\n0.561650 0.767576 0.735829 H\n0.938350 0.732424 0.235829 H\n0.438350 0.232424 0.264171 H\n0.026843 0.163802 0.581847 H\n0.526843 0.663802 0.918153 H\n0.973157 0.836198 0.418153 H\n0.473157 0.336198 0.081847 H\n0.031861 0.089386 0.514049 H\n0.531861 0.589386 0.985951 H\n0.968139 0.910614 0.485951 H\n0.468139 0.410614 0.014049 H\n0.105487 0.225140 0.513099 H\n0.605487 0.725140 0.986901 H\n0.894513 0.774860 0.486901 H\n0.394513 0.274860 0.013099 H\n0.161503 0.000914 0.649536 H\n0.661503 0.500914 0.850464 H\n0.838497 0.999086 0.350464 H\n0.338497 0.499086 0.149536 H\n0.310963 0.976622 0.616575 H\n0.810963 0.476622 0.883425 H\n0.689037 0.023378 0.383425 H\n0.189037 0.523378 0.116575 H\n0.153898 0.941701 0.575510 H\n0.653898 0.441701 0.924490 H\n0.846102 0.058299 0.424490 H\n0.346102 0.558299 0.075510 H\n0.366430 0.178845 0.460971 H\n0.866430 0.678845 0.039029 H\n0.633570 0.821155 0.539029 H\n0.133570 0.321155 0.960971 H\n0.274250 0.046269 0.464570 H\n0.774250 0.546269 0.035430 H\n0.725750 0.953731 0.535430 H\n0.225750 0.453731 0.964570 H\n0.439319 0.086682 0.498433 H\n0.939319 0.586682 0.001567 H\n0.560681 0.913318 0.501567 H\n0.060681 0.413318 0.998433 H\n0.097425 0.419629 0.591716 H\n0.597425 0.919629 0.908284 H\n0.902575 0.580371 0.408284 H\n0.402575 0.080371 0.091716 H\n0.128941 0.497910 0.524013 H\n0.628941 0.997910 0.975987 H\n0.871059 0.502090 0.475987 H\n0.371059 0.002090 0.024013 H\n0.010772 0.543124 0.645748 H\n0.510772 0.043124 0.854252 H\n0.989228 0.456876 0.354252 H\n0.489228 0.956876 0.145748 H\n0.002712 0.601770 0.573379 H\n0.502712 0.101770 0.926621 H\n0.997288 0.398230 0.426621 H\n0.497288 0.898230 0.073379 H\n0.182347 0.689112 0.674048 H\n0.682347 0.189112 0.825952 H\n0.817653 0.310888 0.325952 H\n0.317653 0.810888 0.174048 H\n0.192640 0.738996 0.598187 H\n0.692640 0.238996 0.901813 H\n0.807360 0.261004 0.401813 H\n0.307360 0.761004 0.098187 H\n0.390744 0.682939 0.580240 H\n0.890744 0.182939 0.919760 H\n0.609256 0.317061 0.419760 H\n0.109256 0.817061 0.080240 H\n0.381457 0.632955 0.656818 H\n0.881457 0.132955 0.843182 H\n0.618543 0.367045 0.343182 H\n0.118543 0.867045 0.156818 H\n0.611448 0.113405 0.670787 C\n0.111448 0.613405 0.829213 C\n0.388552 0.886595 0.329213 C\n0.888552 0.386595 0.170787 C\n0.714989 0.265157 0.567429 C\n0.214989 0.765157 0.932571 C\n0.285011 0.734843 0.432571 C\n0.785011 0.234843 0.067429 C\n0.706943 0.343523 0.698045 C\n0.206943 0.843523 0.801955 C\n0.293057 0.656477 0.301955 C\n0.793057 0.156477 0.198045 C\n0.318826 0.182717 0.777703 C\n0.818826 0.682717 0.722297 C\n0.681174 0.817283 0.222297 C\n0.181174 0.317283 0.277703 C\n0.358762 0.412590 0.755864 C\n0.858762 0.912590 0.744136 C\n0.641238 0.587410 0.244136 C\n0.141237 0.087410 0.255864 C\n0.097387 0.261064 0.716479 C\n0.597387 0.761064 0.783521 C\n0.902613 0.738936 0.283521 C\n0.402613 0.238936 0.216479 C\n0.089404 0.155222 0.541777 C\n0.589404 0.655222 0.958223 C\n0.910596 0.844778 0.458223 C\n0.410596 0.344778 0.041777 C\n0.217602 0.000559 0.606195 C\n0.717602 0.500559 0.893805 C\n0.782398 0.999441 0.393805 C\n0.282398 0.499441 0.106195 C\n0.344246 0.109404 0.490195 C\n0.844246 0.609403 0.009805 C\n0.655754 0.890597 0.509805 C\n0.155754 0.390597 0.990195 C\n0.138698 0.499123 0.574848 C\n0.638698 0.999123 0.925152 C\n0.861302 0.500877 0.425152 C\n0.361302 0.000877 0.074848 C\n0.072325 0.577375 0.605473 C\n0.572325 0.077375 0.894527 C\n0.927675 0.422625 0.394527 C\n0.427675 0.922625 0.105473 C\n0.191521 0.669228 0.625151 C\n0.691521 0.169228 0.874849 C\n0.808479 0.330772 0.374849 C\n0.308479 0.830772 0.125151 C\n0.322591 0.634176 0.614323 C\n0.822591 0.134176 0.885677 C\n0.677409 0.365824 0.385677 C\n0.177409 0.865824 0.114323 C\n0.622206 0.564389 0.547618 Cl\n0.122206 0.064389 0.952382 Cl\n0.377794 0.435611 0.452382 Cl\n0.877794 0.935611 0.047618 Cl\n0.281948 0.528149 0.591588 O\n0.781948 0.028149 0.908412 O\n0.718052 0.471851 0.408412 O\n0.218052 0.971851 0.091588 O\n",
"nsites": 220,
"nelements": 6,
"elements": [
"Zn",
"Si",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Si-Zn",
"density": 0.9846143639488173,
"density_atomic": 0.07753350676374027,
"volume": 2837.482904912104,
"volume_molar": 7.767146117033813,
"formula_full": "Zn4 Si16 H140 C52 Cl4 O4",
"formula_reduced": "ZnSi4H35C13ClO",
"formula_anonymous": "ABCD4E13F35",
"energy": -1126.99329558,
"energy_per_atom": -5.122696798090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.24529558,
"band_gap": 3.7664,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0076411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.344000Z",
"spacegroup": 14
},
{
"id": "mp-1196552",
"created_at": "2022-09-04T14:45:43.441208Z",
"structure_string": "H104 Os4 C24 S24 Br12 N48 O4\n1.0\n11.673583 0.000000 0.000000\n0.000000 20.740237 0.000000\n0.000000 0.000000 12.309209\nH Os C S Br N O\n104 4 24 24 12 48 4\ndirect\n0.719403 0.282343 0.799095 H\n0.780597 0.217657 0.799095 H\n0.280597 0.782343 0.700905 H\n0.219403 0.717657 0.700905 H\n0.280597 0.717657 0.200905 H\n0.219403 0.782343 0.200905 H\n0.719403 0.217657 0.299095 H\n0.780597 0.282343 0.299095 H\n0.454680 0.131758 0.386079 H\n0.045320 0.368242 0.386079 H\n0.545320 0.631758 0.113921 H\n0.954680 0.868242 0.113921 H\n0.545320 0.868242 0.613921 H\n0.954680 0.631758 0.613921 H\n0.454680 0.368242 0.886079 H\n0.045320 0.131758 0.886079 H\n0.456970 0.216079 0.398689 H\n0.043030 0.283921 0.398689 H\n0.543030 0.716079 0.101311 H\n0.956970 0.783921 0.101311 H\n0.543030 0.783921 0.601311 H\n0.956970 0.716079 0.601311 H\n0.456970 0.283921 0.898689 H\n0.043030 0.216079 0.898689 H\n0.646793 0.216408 0.624054 H\n0.853207 0.283592 0.624054 H\n0.353207 0.716408 0.875946 H\n0.146793 0.783592 0.875946 H\n0.353207 0.783592 0.375946 H\n0.146793 0.716408 0.375946 H\n0.646793 0.283592 0.124054 H\n0.853207 0.216408 0.124054 H\n0.582823 0.264626 0.521329 H\n0.917177 0.235374 0.521329 H\n0.417177 0.764626 0.978671 H\n0.082823 0.735374 0.978671 H\n0.417177 0.735374 0.478671 H\n0.082823 0.764626 0.478671 H\n0.582823 0.235374 0.021329 H\n0.917177 0.264626 0.021329 H\n0.852792 0.858665 0.482353 H\n0.647208 0.641335 0.482353 H\n0.147208 0.358665 0.017647 H\n0.352792 0.141335 0.017647 H\n0.147208 0.141335 0.517647 H\n0.352792 0.358665 0.517647 H\n0.852792 0.641335 0.982353 H\n0.647208 0.858665 0.982353 H\n0.819417 0.821360 0.357424 H\n0.680583 0.678640 0.357424 H\n0.180583 0.321360 0.142576 H\n0.319417 0.178640 0.142576 H\n0.180583 0.178640 0.642576 H\n0.319417 0.321360 0.642576 H\n0.819417 0.678640 0.857424 H\n0.680583 0.821360 0.857424 H\n0.578711 0.916202 0.298396 H\n0.921289 0.583798 0.298396 H\n0.421289 0.416202 0.201604 H\n0.078711 0.083798 0.201604 H\n0.421289 0.083798 0.701604 H\n0.078711 0.416202 0.701604 H\n0.578711 0.583798 0.798396 H\n0.921289 0.916202 0.798396 H\n0.665600 0.850790 0.258810 H\n0.834400 0.649210 0.258810 H\n0.334400 0.350790 0.241190 H\n0.165600 0.149210 0.241190 H\n0.334400 0.149210 0.741190 H\n0.165600 0.350790 0.741190 H\n0.665600 0.649210 0.758810 H\n0.834400 0.850790 0.758810 H\n0.278508 0.953343 0.625120 H\n0.221492 0.546657 0.625120 H\n0.721492 0.453343 0.874880 H\n0.778508 0.046657 0.874880 H\n0.721492 0.046657 0.374880 H\n0.778508 0.453343 0.374880 H\n0.278508 0.546657 0.125120 H\n0.221492 0.953343 0.125120 H\n0.219952 0.918419 0.740861 H\n0.280048 0.581581 0.740861 H\n0.780048 0.418419 0.759139 H\n0.719952 0.081581 0.759139 H\n0.780048 0.081581 0.259139 H\n0.719952 0.418419 0.259139 H\n0.219952 0.581581 0.240861 H\n0.280048 0.918419 0.240861 H\n0.478469 0.924738 0.893302 H\n0.021531 0.575262 0.893302 H\n0.521531 0.424738 0.606698 H\n0.978469 0.075262 0.606698 H\n0.521531 0.075262 0.106698 H\n0.978469 0.424738 0.106698 H\n0.478469 0.575262 0.393302 H\n0.021531 0.924738 0.393302 H\n0.335116 0.905906 0.900059 H\n0.164884 0.594094 0.900059 H\n0.664884 0.405906 0.599941 H\n0.835116 0.094094 0.599941 H\n0.664884 0.094094 0.099941 H\n0.835116 0.405906 0.099941 H\n0.335116 0.594094 0.400059 H\n0.164884 0.905906 0.400059 H\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.000000 0.000000 0.000000 Os\n0.558041 0.166746 0.506759 C\n0.941959 0.333254 0.506759 C\n0.441959 0.666746 0.993241 C\n0.058041 0.833254 0.993241 C\n0.441959 0.833254 0.493241 C\n0.058041 0.666746 0.493241 C\n0.558041 0.333254 0.006759 C\n0.941959 0.166746 0.006759 C\n0.713681 0.895514 0.399166 C\n0.786319 0.604486 0.399166 C\n0.286319 0.395514 0.100834 C\n0.213681 0.104486 0.100834 C\n0.286319 0.104486 0.600834 C\n0.213681 0.395514 0.600834 C\n0.713681 0.604486 0.899166 C\n0.786319 0.895514 0.899166 C\n0.390575 0.942637 0.751995 C\n0.109425 0.557363 0.751995 C\n0.609425 0.442637 0.748005 C\n0.890575 0.057363 0.748005 C\n0.609425 0.057363 0.248005 C\n0.890575 0.442637 0.248005 C\n0.390575 0.557363 0.251995 C\n0.109425 0.942637 0.251995 C\n0.603173 0.092761 0.557795 S\n0.896827 0.407239 0.557795 S\n0.396827 0.592761 0.942205 S\n0.103173 0.907239 0.942205 S\n0.396827 0.907239 0.442205 S\n0.103173 0.592761 0.442205 S\n0.603173 0.407239 0.057795 S\n0.896827 0.092761 0.057795 S\n0.686151 0.951499 0.501358 S\n0.813849 0.548501 0.501358 S\n0.313849 0.451499 0.998642 S\n0.186151 0.048501 0.998642 S\n0.313849 0.048501 0.498642 S\n0.186151 0.451499 0.498642 S\n0.686151 0.548501 0.001358 S\n0.813849 0.951499 0.001358 S\n0.512266 0.973993 0.692150 S\n0.987734 0.526007 0.692150 S\n0.487734 0.473993 0.807850 S\n0.012266 0.026007 0.807850 S\n0.487734 0.026007 0.307850 S\n0.012266 0.473993 0.307850 S\n0.512266 0.526007 0.192150 S\n0.987734 0.973993 0.192150 S\n0.250000 0.250000 0.297221 Br\n0.750000 0.750000 0.202779 Br\n0.750000 0.750000 0.702779 Br\n0.250000 0.250000 0.797221 Br\n0.547880 0.349599 0.408107 Br\n0.952120 0.150401 0.408107 Br\n0.452120 0.849599 0.091893 Br\n0.047880 0.650401 0.091893 Br\n0.452120 0.650401 0.591893 Br\n0.047880 0.849599 0.591893 Br\n0.547880 0.150401 0.908107 Br\n0.952120 0.349599 0.908107 Br\n0.487976 0.171976 0.422084 N\n0.012024 0.328024 0.422084 N\n0.512024 0.671976 0.077916 N\n0.987976 0.828024 0.077916 N\n0.512024 0.828024 0.577916 N\n0.987976 0.671976 0.577916 N\n0.487976 0.328024 0.922084 N\n0.012024 0.171976 0.922084 N\n0.598184 0.219549 0.555387 N\n0.901816 0.280451 0.555387 N\n0.401816 0.719549 0.944613 N\n0.098184 0.780451 0.944613 N\n0.401816 0.780451 0.444613 N\n0.098184 0.719549 0.444613 N\n0.598184 0.280451 0.055387 N\n0.901816 0.219549 0.055387 N\n0.806907 0.858431 0.411511 N\n0.693093 0.641569 0.411511 N\n0.193093 0.358431 0.088489 N\n0.306907 0.141569 0.088489 N\n0.193093 0.141569 0.588489 N\n0.306907 0.358431 0.588489 N\n0.806907 0.641569 0.911511 N\n0.693093 0.858431 0.911511 N\n0.649037 0.888107 0.311723 N\n0.850963 0.611893 0.311723 N\n0.350963 0.388107 0.188277 N\n0.149037 0.111893 0.188277 N\n0.350963 0.111893 0.688277 N\n0.149037 0.388107 0.688277 N\n0.649037 0.611893 0.811723 N\n0.850963 0.888107 0.811723 N\n0.289716 0.937266 0.702607 N\n0.210284 0.562734 0.702607 N\n0.710284 0.437266 0.797393 N\n0.789716 0.062734 0.797393 N\n0.710284 0.062734 0.297393 N\n0.789716 0.437266 0.297393 N\n0.289716 0.562734 0.202607 N\n0.210284 0.937266 0.202607 N\n0.401958 0.922038 0.854531 N\n0.098042 0.577962 0.854531 N\n0.598042 0.422038 0.645469 N\n0.901958 0.077962 0.645469 N\n0.598042 0.077962 0.145469 N\n0.901958 0.422038 0.145469 N\n0.401958 0.577962 0.354531 N\n0.098042 0.922038 0.354531 N\n0.750000 0.250000 0.749403 O\n0.250000 0.750000 0.750597 O\n0.250000 0.750000 0.250597 O\n0.750000 0.250000 0.249403 O\n",
"nsites": 220,
"nelements": 7,
"elements": [
"H",
"Os",
"C",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-Os-S",
"density": 2.0163095795062427,
"density_atomic": 0.07382010265663559,
"volume": 2980.2180176218503,
"volume_molar": 8.15786018073043,
"formula_full": "H104 Os4 C24 S24 Br12 N48 O4",
"formula_reduced": "H26OsC6S6Br3N12O",
"formula_anonymous": "ABC3D6E6F12G26",
"energy": -1238.18550673,
"energy_per_atom": -5.628115939681819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1223.36550673,
"band_gap": 0.1293999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4148145,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.238000Z",
"spacegroup": 56
},
{
"id": "mp-1202457",
"created_at": "2022-09-04T14:39:20.047724Z",
"structure_string": "Zn4 Si16 H144 C48 N8\n1.0\n12.753818 0.000000 0.000000\n0.000000 18.384953 0.000000\n-5.737745 0.000000 11.371123\nZn Si H C N\n4 16 144 48 8\ndirect\n0.516326 0.865859 0.243672 Zn\n0.483674 0.365859 0.256328 Zn\n0.483674 0.134141 0.756328 Zn\n0.516326 0.634141 0.743672 Zn\n0.268703 0.930829 0.087510 Si\n0.731297 0.430829 0.412490 Si\n0.731297 0.069171 0.912490 Si\n0.268703 0.569171 0.587510 Si\n0.302590 0.788183 0.233768 Si\n0.697410 0.288183 0.266232 Si\n0.697410 0.211817 0.766232 Si\n0.302590 0.711817 0.733768 Si\n0.749769 0.805510 0.262065 Si\n0.250231 0.305510 0.237935 Si\n0.250231 0.194490 0.737935 Si\n0.749769 0.694490 0.762065 Si\n0.744148 0.933028 0.425130 Si\n0.255852 0.433028 0.074870 Si\n0.255852 0.066972 0.574870 Si\n0.744148 0.566972 0.925130 Si\n0.423728 0.977989 0.036481 H\n0.576272 0.477989 0.463519 H\n0.576272 0.022011 0.963519 H\n0.423728 0.522011 0.536481 H\n0.317453 0.045713 0.015951 H\n0.682547 0.545713 0.484049 H\n0.682547 0.954287 0.984049 H\n0.317453 0.454287 0.515951 H\n0.427197 0.026008 0.160310 H\n0.572803 0.526008 0.339690 H\n0.572803 0.973992 0.839690 H\n0.427197 0.473992 0.660310 H\n0.103099 0.861327 0.929489 H\n0.896901 0.361327 0.570511 H\n0.896901 0.138673 0.070511 H\n0.103099 0.638673 0.429489 H\n0.121305 0.948226 0.879686 H\n0.878695 0.448226 0.620314 H\n0.878695 0.051774 0.120314 H\n0.121305 0.551774 0.379686 H\n0.218303 0.876588 0.889226 H\n0.781697 0.376588 0.610774 H\n0.781697 0.123412 0.110774 H\n0.218303 0.623412 0.389226 H\n0.108308 0.935297 0.149120 H\n0.891692 0.435297 0.350880 H\n0.891692 0.064703 0.850880 H\n0.108308 0.564703 0.649120 H\n0.221985 0.997662 0.233506 H\n0.778015 0.497662 0.266494 H\n0.778015 0.002338 0.766494 H\n0.221985 0.502338 0.733506 H\n0.119555 0.019086 0.086426 H\n0.880445 0.519086 0.413574 H\n0.880445 0.980914 0.913574 H\n0.119555 0.480914 0.586426 H\n0.386478 0.826305 0.444171 H\n0.613522 0.326305 0.055829 H\n0.613522 0.173695 0.555829 H\n0.386478 0.673695 0.944171 H\n0.235943 0.852458 0.366460 H\n0.764057 0.352458 0.133540 H\n0.764057 0.147542 0.633540 H\n0.235943 0.647542 0.866460 H\n0.273699 0.760513 0.410306 H\n0.726301 0.260513 0.089694 H\n0.726301 0.239487 0.589694 H\n0.273699 0.739487 0.910306 H\n0.405513 0.689983 0.180835 H\n0.594487 0.189983 0.319165 H\n0.594487 0.310017 0.819165 H\n0.405513 0.810017 0.680835 H\n0.492649 0.720310 0.329088 H\n0.507351 0.220310 0.170912 H\n0.507351 0.279690 0.670912 H\n0.492649 0.779690 0.829088 H\n0.370394 0.662477 0.295284 H\n0.629606 0.162477 0.204716 H\n0.629606 0.337523 0.704716 H\n0.370394 0.837523 0.795284 H\n0.146519 0.739847 0.044086 H\n0.853481 0.239847 0.455914 H\n0.853481 0.260153 0.955914 H\n0.146519 0.760153 0.544086 H\n0.128198 0.710076 0.167725 H\n0.871802 0.210076 0.332275 H\n0.871802 0.289924 0.832275 H\n0.128198 0.789924 0.667725 H\n0.084813 0.799440 0.112697 H\n0.915187 0.299440 0.387303 H\n0.915187 0.200560 0.887303 H\n0.084813 0.700560 0.612697 H\n0.951308 0.859759 0.344055 H\n0.048692 0.359759 0.155945 H\n0.048692 0.140241 0.655945 H\n0.951308 0.640241 0.844055 H\n0.922102 0.803282 0.221009 H\n0.077898 0.303282 0.278991 H\n0.077898 0.196718 0.778991 H\n0.922102 0.696718 0.721009 H\n0.861763 0.892444 0.198718 H\n0.138237 0.392444 0.301282 H\n0.138237 0.107556 0.801282 H\n0.861763 0.607556 0.698718 H\n0.725661 0.694053 0.362973 H\n0.274339 0.194053 0.137027 H\n0.274339 0.305947 0.637027 H\n0.725661 0.805947 0.862973 H\n0.839402 0.681994 0.320202 H\n0.160598 0.181994 0.179798 H\n0.160598 0.318006 0.679798 H\n0.839402 0.818006 0.820202 H\n0.865580 0.734581 0.446436 H\n0.134420 0.234581 0.053564 H\n0.134420 0.265419 0.553564 H\n0.865580 0.765419 0.946436 H\n0.564093 0.753162 0.103665 H\n0.435907 0.253162 0.396335 H\n0.435907 0.246838 0.896335 H\n0.564093 0.746838 0.603665 H\n0.622163 0.822511 0.046525 H\n0.377837 0.322511 0.453475 H\n0.377837 0.177489 0.953475 H\n0.622163 0.677489 0.546525 H\n0.686277 0.734621 0.076580 H\n0.313723 0.234621 0.423420 H\n0.313723 0.265379 0.923420 H\n0.686277 0.765379 0.576580 H\n0.589466 0.923066 0.495288 H\n0.410534 0.423066 0.004712 H\n0.410534 0.076934 0.504712 H\n0.589466 0.576934 0.995288 H\n0.665908 0.007143 0.537275 H\n0.334092 0.507143 0.962725 H\n0.334092 0.992857 0.462725 H\n0.665908 0.492857 0.037275 H\n0.557492 0.994937 0.390538 H\n0.442508 0.494937 0.109462 H\n0.442508 0.005063 0.609462 H\n0.557492 0.505063 0.890538 H\n0.941778 0.877102 0.545539 H\n0.058222 0.377102 0.954461 H\n0.058222 0.122898 0.454461 H\n0.941778 0.622898 0.045539 H\n0.902950 0.938597 0.629357 H\n0.097050 0.438597 0.870643 H\n0.097050 0.061403 0.370643 H\n0.902950 0.561403 0.129357 H\n0.840610 0.850117 0.599448 H\n0.159390 0.350117 0.900552 H\n0.159390 0.149883 0.400552 H\n0.840610 0.649883 0.099448 H\n0.876198 0.003228 0.362336 H\n0.123802 0.503228 0.137664 H\n0.123802 0.996772 0.637664 H\n0.876198 0.496772 0.862336 H\n0.733465 0.042658 0.304596 H\n0.266535 0.542658 0.195404 H\n0.266535 0.957342 0.695404 H\n0.733465 0.457342 0.804596 H\n0.834397 0.055529 0.454540 H\n0.165603 0.555529 0.045460 H\n0.165603 0.944471 0.545460 H\n0.834397 0.444471 0.954540 H\n0.369294 0.001501 0.074902 C\n0.630706 0.501501 0.425098 C\n0.630706 0.998499 0.925098 C\n0.369294 0.498499 0.574902 C\n0.169114 0.900708 0.932584 C\n0.830886 0.400708 0.567416 C\n0.830886 0.099292 0.067416 C\n0.169114 0.599292 0.432584 C\n0.171090 0.974749 0.144937 C\n0.828910 0.474749 0.355063 C\n0.828910 0.025251 0.855063 C\n0.171090 0.525251 0.644937 C\n0.299347 0.809196 0.376971 C\n0.700653 0.309196 0.123029 C\n0.700653 0.190804 0.623029 C\n0.299347 0.690804 0.876971 C\n0.402985 0.708065 0.261895 C\n0.597015 0.208065 0.238105 C\n0.597015 0.291935 0.738105 C\n0.402985 0.791935 0.761895 C\n0.151082 0.757198 0.128604 C\n0.848918 0.257198 0.371396 C\n0.848918 0.242802 0.871396 C\n0.151082 0.742802 0.628604 C\n0.883521 0.844609 0.256259 C\n0.116479 0.344609 0.243741 C\n0.116479 0.155391 0.743741 C\n0.883521 0.655391 0.756259 C\n0.799133 0.721471 0.357040 C\n0.200867 0.221471 0.142960 C\n0.200867 0.278529 0.642960 C\n0.799133 0.778529 0.857040 C\n0.645535 0.776511 0.108217 C\n0.354465 0.276511 0.391783 C\n0.354465 0.223489 0.891783 C\n0.645535 0.723489 0.608217 C\n0.628102 0.967118 0.465549 C\n0.371898 0.467118 0.034451 C\n0.371898 0.032882 0.534451 C\n0.628102 0.532882 0.965549 C\n0.868593 0.895533 0.561862 C\n0.131407 0.395533 0.938138 C\n0.131407 0.104467 0.438138 C\n0.868593 0.604467 0.061862 C\n0.802437 0.015854 0.381617 C\n0.197563 0.515854 0.118383 C\n0.197563 0.984146 0.618383 C\n0.802437 0.484146 0.881617 C\n0.354158 0.860961 0.180566 N\n0.645842 0.360961 0.319434 N\n0.645842 0.139039 0.819434 N\n0.354158 0.639039 0.680566 N\n0.679027 0.868620 0.312075 N\n0.320973 0.368620 0.187925 N\n0.320973 0.131380 0.687925 N\n0.679027 0.631380 0.812075 N\n",
"nsites": 220,
"nelements": 5,
"elements": [
"Zn",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si-Zn",
"density": 0.9620358165880409,
"density_atomic": 0.08251189936634667,
"volume": 2666.2820961521734,
"volume_molar": 7.298511858589201,
"formula_full": "Zn4 Si16 H144 C48 N8",
"formula_reduced": "ZnSi4H36(C6N)2",
"formula_anonymous": "AB2C4D12E36",
"energy": -1145.96336519,
"energy_per_atom": -5.208924387227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1143.07536519,
"band_gap": 3.7359,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2362432,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.312000Z",
"spacegroup": 14
}
]
}