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{
"id": "mp-735824",
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"structure_string": "K5 Li10 Al5 Si20 O50 F10\n1.0\n6.349631 0.000000 0.000000\n-3.099032 6.353065 0.000000\n-1.357426 -1.383301 33.167085\nK Li Al Si O F\n5 10 5 20 50 10\ndirect\n0.852786 0.225105 0.684123 K\n0.000000 0.000000 0.500000 K\n0.147214 0.774895 0.315877 K\n0.012806 0.446541 0.097825 K\n0.987194 0.553459 0.902175 K\n0.268208 0.336024 0.752821 Li\n0.078118 0.763884 0.808819 Li\n0.162637 0.560366 0.527210 Li\n0.097848 0.171432 0.379246 Li\n0.837363 0.439634 0.472790 Li\n0.921882 0.236116 0.191181 Li\n0.535055 0.886563 0.073176 Li\n0.902152 0.828568 0.620754 Li\n0.731792 0.663976 0.247179 Li\n0.464945 0.113437 0.926824 Li\n0.271161 0.352337 0.616083 Al\n0.504650 0.799300 0.163308 Al\n0.000000 0.000000 0.000000 Al\n0.495350 0.200700 0.836692 Al\n0.728839 0.647663 0.383917 Al\n0.573637 0.342750 0.332278 Si\n0.529234 0.168487 0.225572 Si\n0.693804 0.067706 0.287282 Si\n0.611850 0.823279 0.922118 Si\n0.657671 0.497174 0.014313 Si\n0.927239 0.073444 0.829042 Si\n0.561825 0.599507 0.838165 Si\n0.613666 0.566400 0.535245 Si\n0.737167 0.301387 0.573681 Si\n0.457560 0.026290 0.463677 Si\n0.262833 0.698613 0.426319 Si\n0.438175 0.400493 0.161835 Si\n0.072761 0.926556 0.170958 Si\n0.342329 0.502826 0.985687 Si\n0.388150 0.176721 0.077882 Si\n0.306196 0.932294 0.712718 Si\n0.470766 0.831513 0.774428 Si\n0.542440 0.973710 0.536323 Si\n0.426363 0.657250 0.667722 Si\n0.386334 0.433600 0.464755 Si\n0.610759 0.840507 0.315936 O\n0.376601 0.668349 0.030990 O\n0.530339 0.625275 0.756427 O\n0.427711 0.018780 0.267208 O\n0.192441 0.074842 0.845260 O\n0.803994 0.438436 0.532159 O\n0.227457 0.956540 0.118064 O\n0.365773 0.675825 0.818661 O\n0.184419 0.101717 0.712819 O\n0.335667 0.173988 0.348613 O\n0.366050 0.667045 0.949762 O\n0.552493 0.408876 0.587170 O\n0.199930 0.799482 0.757565 O\n0.306838 0.928478 0.506811 O\n0.348467 0.816169 0.116509 O\n0.430823 0.535157 0.711867 O\n0.515891 0.265458 0.449833 O\n0.981450 0.350378 0.599187 O\n0.593178 0.634841 0.889479 O\n0.342711 0.369053 0.515621 O\n0.378243 0.945633 0.192102 O\n0.779770 0.255961 0.323676 O\n0.637374 0.735092 0.040316 O\n0.190515 0.202636 0.176429 O\n0.843913 0.893780 0.955264 O\n0.809485 0.797364 0.823571 O\n0.220230 0.744039 0.676324 O\n0.621757 0.054367 0.807898 O\n0.018550 0.649622 0.400813 O\n0.484109 0.734542 0.550167 O\n0.569177 0.464843 0.288133 O\n0.651533 0.183831 0.883491 O\n0.800070 0.200518 0.242435 O\n0.447507 0.591124 0.412830 O\n0.633950 0.332955 0.050238 O\n0.664333 0.826012 0.651387 O\n0.815581 0.898283 0.287181 O\n0.156087 0.106220 0.044736 O\n0.634227 0.324175 0.181339 O\n0.772543 0.043460 0.881936 O\n0.196006 0.561564 0.467841 O\n0.807559 0.925158 0.154740 O\n0.362626 0.264908 0.959684 O\n0.572289 0.981220 0.732792 O\n0.469661 0.374725 0.243573 O\n0.623399 0.331651 0.969010 O\n0.657289 0.630947 0.484379 O\n0.406822 0.365159 0.110521 O\n0.389241 0.159493 0.684064 O\n0.693162 0.071522 0.493189 O\n0.005796 0.331330 0.839403 F\n0.161412 0.082982 0.610705 F\n0.011761 0.127166 0.780921 F\n0.134450 0.232001 0.439587 F\n0.865550 0.767999 0.560413 F\n0.988239 0.872834 0.219079 F\n0.838588 0.917018 0.389295 F\n0.948259 0.672324 0.011820 F\n0.994204 0.668670 0.160597 F\n0.051741 0.327676 0.988180 F\n",
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"formula_full": "K5 Li10 Al5 Si20 O50 F10",
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},
{
"id": "mp-743577",
"created_at": "2022-09-04T14:39:19.661577Z",
"structure_string": "Fe1 H12 C2 S2 O12 F6\n1.0\n3.526264 9.401163 0.000000\n-3.526264 9.401163 0.000000\n0.000000 1.595969 6.478354\nFe H C S O F\n1 12 2 2 12 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.819783 0.046262 0.689699 H\n0.046262 0.819783 0.689699 H\n0.180217 0.953738 0.310301 H\n0.953738 0.180217 0.310301 H\n0.822596 0.341818 0.710561 H\n0.341818 0.822596 0.710561 H\n0.177404 0.658182 0.289439 H\n0.658182 0.177404 0.289439 H\n0.776554 0.402718 0.937905 H\n0.402718 0.776554 0.937905 H\n0.223446 0.597282 0.062095 H\n0.597282 0.223446 0.062095 H\n0.275075 0.275075 0.708751 C\n0.724925 0.724925 0.291249 C\n0.376746 0.376746 0.685072 S\n0.623254 0.623254 0.314928 S\n0.383910 0.383910 0.899680 O\n0.616090 0.616090 0.100320 O\n0.228244 0.577109 0.571564 O\n0.577109 0.228244 0.571564 O\n0.771756 0.422891 0.428436 O\n0.422891 0.771756 0.428436 O\n0.951577 0.951577 0.746583 O\n0.048423 0.048423 0.253417 O\n0.859889 0.288699 0.853563 O\n0.288699 0.859889 0.853563 O\n0.140111 0.711301 0.146437 O\n0.711301 0.140111 0.146437 O\n0.262409 0.262409 0.517070 F\n0.737591 0.737591 0.482930 F\n0.088296 0.400146 0.810769 F\n0.400146 0.088296 0.810769 F\n0.911704 0.599854 0.189231 F\n0.599854 0.911704 0.189231 F\n",
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"formula_full": "Fe1 H12 C2 S2 O12 F6",
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},
{
"id": "mp-720118",
"created_at": "2022-09-04T14:43:49.918744Z",
"structure_string": "Sr3 Nd10 Al12 Si18 N36 O18\n1.0\n9.544040 6.751989 0.000000\n-9.544040 6.751989 0.000000\n0.000000 6.738688 9.558115\nSr Nd Al Si N O\n3 10 12 18 36 18\ndirect\n0.424992 0.999971 0.319950 Sr\n0.999971 0.424992 0.319950 Sr\n0.999587 0.999587 0.002072 Sr\n0.579140 0.579140 0.747804 Nd\n0.750654 0.326780 0.668019 Nd\n0.326780 0.750654 0.668019 Nd\n0.002790 0.674762 0.577374 Nd\n0.674762 0.002790 0.577374 Nd\n0.575530 0.249574 0.419702 Nd\n0.249574 0.575530 0.419702 Nd\n0.326470 0.326470 0.252936 Nd\n0.673198 0.421053 0.002213 Nd\n0.421053 0.673198 0.002213 Nd\n0.999863 0.753707 0.837554 Al\n0.753119 0.161931 0.000273 Al\n0.161931 0.753119 0.000273 Al\n0.753707 0.999863 0.837554 Al\n0.837654 0.837654 0.409452 Al\n0.247383 0.409958 0.752927 Al\n0.409958 0.247383 0.752927 Al\n0.246397 0.246397 0.591723 Al\n0.591045 0.837887 0.162448 Al\n0.837887 0.591045 0.162448 Al\n0.000455 0.162666 0.246192 Al\n0.162666 0.000455 0.246192 Al\n0.699098 0.699098 0.999843 Si\n0.840038 0.840038 0.698566 Si\n0.160869 0.461729 0.998273 Si\n0.999520 0.299797 0.699784 Si\n0.999535 0.461384 0.839070 Si\n0.461384 0.999535 0.839070 Si\n0.699083 0.539086 0.461377 Si\n0.539086 0.699083 0.461377 Si\n0.299797 0.999520 0.699784 Si\n0.538717 0.538717 0.300585 Si\n0.000429 0.161387 0.537630 Si\n0.161387 0.000429 0.537630 Si\n0.841721 0.301290 0.159239 Si\n0.301290 0.841721 0.159239 Si\n0.699668 0.000077 0.301041 Si\n0.000077 0.699668 0.301041 Si\n0.461729 0.160869 0.998273 Si\n0.301416 0.301416 0.000042 Si\n0.688856 0.842506 0.999827 N\n0.842506 0.688856 0.999827 N\n0.695520 0.695520 0.853694 N\n0.305727 0.451762 0.999077 N\n0.846611 0.156146 0.843684 N\n0.156146 0.846611 0.843684 N\n0.480200 0.151290 0.847095 N\n0.151290 0.480200 0.847095 N\n0.311810 0.311810 0.846244 N\n0.000096 0.303990 0.550827 N\n0.000045 0.849903 0.672529 N\n0.849903 0.000045 0.672529 N\n0.843060 0.999615 0.311093 N\n0.672666 0.672666 0.477667 N\n0.853732 0.551019 0.451342 N\n0.551019 0.853732 0.451342 N\n0.153480 0.310669 0.690274 N\n0.310669 0.153480 0.690274 N\n0.996737 0.448391 0.696714 N\n0.448391 0.996737 0.696714 N\n0.521769 0.672239 0.327842 N\n0.672239 0.521769 0.327842 N\n0.000004 0.692899 0.156196 N\n0.303990 0.000096 0.550827 N\n0.150617 0.150617 0.522675 N\n0.999615 0.843060 0.311093 N\n0.698874 0.147238 0.304865 N\n0.147238 0.698874 0.304865 N\n0.550472 0.550472 0.145096 N\n0.849035 0.328136 0.999372 N\n0.328136 0.849035 0.999372 N\n0.692899 0.000004 0.156196 N\n0.158312 0.158312 0.152666 N\n0.001834 0.325440 0.144012 N\n0.325440 0.001834 0.144012 N\n0.451762 0.305727 0.999077 N\n0.749896 0.501163 0.749186 O\n0.501163 0.749896 0.749186 O\n0.811546 0.811546 0.578367 O\n0.999690 0.610244 0.812571 O\n0.610244 0.999690 0.812571 O\n0.391396 0.577188 0.610322 O\n0.577188 0.391396 0.610322 O\n0.240637 0.733278 0.512105 O\n0.733278 0.240637 0.512105 O\n0.999297 0.182379 0.391424 O\n0.389878 0.389878 0.423077 O\n0.423007 0.813432 0.186097 O\n0.813432 0.423007 0.186097 O\n0.506589 0.266137 0.244444 O\n0.266137 0.506589 0.244444 O\n0.182379 0.999297 0.391424 O\n0.187581 0.610068 0.999741 O\n0.610068 0.187581 0.999741 O\n",
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"formula_full": "Sr3 Nd10 Al12 Si18 N36 O18",
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{
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{
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{
"id": "mp-604998",
"created_at": "2022-09-04T14:45:01.765960Z",
"structure_string": "Cd4 Si12 P4 H108 C36 Br8\n1.0\n13.801217 0.000000 0.000000\n0.000000 12.546058 0.000000\n0.000000 1.739025 13.033969\nCd Si P H C Br\n4 12 4 108 36 8\ndirect\n0.989688 0.032559 0.355951 Cd\n0.010312 0.967441 0.644049 Cd\n0.489688 0.467441 0.644049 Cd\n0.510312 0.532559 0.355951 Cd\n0.957869 0.797111 0.909160 Si\n0.614001 0.169585 0.670845 Si\n0.846401 0.294627 0.261134 Si\n0.385999 0.830415 0.329155 Si\n0.653599 0.794627 0.261134 Si\n0.542131 0.297111 0.909160 Si\n0.885999 0.669585 0.670845 Si\n0.153599 0.705373 0.738866 Si\n0.346401 0.205373 0.738866 Si\n0.042131 0.202889 0.090840 Si\n0.457869 0.702889 0.090840 Si\n0.114001 0.330415 0.329155 Si\n0.998319 0.775475 0.742011 P\n0.501681 0.275475 0.742011 P\n0.498319 0.724525 0.257989 P\n0.001681 0.224525 0.257989 P\n0.367689 0.533841 0.151597 H\n0.605693 0.177058 0.059964 H\n0.165262 0.719625 0.548686 H\n0.882793 0.761409 0.489705 H\n0.240553 0.614665 0.609518 H\n0.113644 0.593845 0.601673 H\n0.382793 0.738591 0.510295 H\n0.977343 0.497515 0.712332 H\n0.392184 0.986989 0.189024 H\n0.360085 0.870680 0.056091 H\n0.147627 0.526784 0.306955 H\n0.155900 0.078443 0.019842 H\n0.367589 0.880057 0.504843 H\n0.259447 0.114665 0.609518 H\n0.834738 0.280375 0.451314 H\n0.860085 0.629320 0.943909 H\n0.754439 0.805821 0.672333 H\n0.768517 0.154248 0.171595 H\n0.334738 0.219625 0.548686 H\n0.254244 0.785208 0.211456 H\n0.131891 0.801265 0.956614 H\n0.721273 0.610135 0.305512 H\n0.294456 0.325791 0.324939 H\n0.386356 0.093845 0.601673 H\n0.105693 0.322942 0.940036 H\n0.786779 0.856212 0.884269 H\n0.254439 0.694179 0.327667 H\n0.886356 0.406155 0.398327 H\n0.313125 0.795794 0.741034 H\n0.842406 0.376791 0.077578 H\n0.741988 0.940139 0.152418 H\n0.778727 0.110135 0.305512 H\n0.258012 0.059861 0.847582 H\n0.984454 0.674634 0.510743 H\n0.022657 0.502485 0.287668 H\n0.686875 0.204206 0.258966 H\n0.754244 0.714792 0.788544 H\n0.286779 0.643788 0.115731 H\n0.241988 0.559861 0.847582 H\n0.632411 0.119943 0.495157 H\n0.205544 0.825791 0.324939 H\n0.344100 0.578443 0.019842 H\n0.745756 0.214792 0.788544 H\n0.383727 0.028809 0.842362 H\n0.655900 0.421557 0.980158 H\n0.231483 0.845752 0.828405 H\n0.582212 0.566069 0.065332 H\n0.245756 0.285208 0.211456 H\n0.556922 0.651616 0.948485 H\n0.522657 0.997515 0.712332 H\n0.731483 0.654248 0.171595 H\n0.056922 0.848384 0.051515 H\n0.705544 0.674209 0.675061 H\n0.894307 0.677058 0.059964 H\n0.278727 0.389865 0.694488 H\n0.213221 0.143788 0.115731 H\n0.342406 0.123209 0.922422 H\n0.019862 0.392663 0.007691 H\n0.639915 0.129320 0.943909 H\n0.139915 0.370680 0.056091 H\n0.892184 0.513011 0.810976 H\n0.607816 0.013011 0.810976 H\n0.616273 0.971191 0.157638 H\n0.631891 0.698735 0.043386 H\n0.883727 0.471191 0.157638 H\n0.813125 0.704206 0.258966 H\n0.117207 0.238591 0.510295 H\n0.632311 0.466159 0.848403 H\n0.245561 0.194179 0.327667 H\n0.759447 0.385335 0.390482 H\n0.480138 0.892663 0.007691 H\n0.515546 0.174634 0.510743 H\n0.740553 0.885335 0.390482 H\n0.868109 0.198735 0.043386 H\n0.268517 0.345752 0.828405 H\n0.613644 0.906155 0.398327 H\n0.980138 0.607337 0.992309 H\n0.477343 0.002485 0.287668 H\n0.116273 0.528809 0.842362 H\n0.107816 0.486989 0.189024 H\n0.657594 0.876791 0.077578 H\n0.186875 0.295794 0.741034 H\n0.519862 0.107337 0.992309 H\n0.132311 0.033841 0.151597 H\n0.852373 0.473216 0.693045 H\n0.394307 0.822942 0.940036 H\n0.794456 0.174209 0.675061 H\n0.221273 0.889865 0.694488 H\n0.867589 0.619943 0.495157 H\n0.745561 0.305821 0.672333 H\n0.665262 0.780375 0.451314 H\n0.443078 0.348384 0.051515 H\n0.844100 0.921557 0.980158 H\n0.484454 0.825366 0.489257 H\n0.352373 0.026784 0.306955 H\n0.082212 0.933931 0.934668 H\n0.917788 0.066069 0.065332 H\n0.417788 0.433931 0.934668 H\n0.015546 0.325366 0.489257 H\n0.132411 0.380057 0.504843 H\n0.157594 0.623209 0.922422 H\n0.943078 0.151616 0.948485 H\n0.647627 0.973216 0.693045 H\n0.617207 0.261409 0.489705 H\n0.713221 0.356212 0.884269 H\n0.758012 0.440139 0.152418 H\n0.368109 0.301265 0.956614 H\n0.867689 0.966159 0.848403 H\n0.592622 0.182977 0.528812 C\n0.262267 0.320109 0.752244 C\n0.354220 0.605620 0.095374 C\n0.092622 0.317023 0.471188 C\n0.419832 0.834915 0.017126 C\n0.263984 0.779144 0.294981 C\n0.236016 0.279144 0.294981 C\n0.931896 0.149788 0.031607 C\n0.169393 0.653685 0.612900 C\n0.736016 0.220856 0.705019 C\n0.737733 0.679891 0.247756 C\n0.403855 0.974886 0.272286 C\n0.331606 0.093953 0.848218 C\n0.580168 0.165085 0.982874 C\n0.237733 0.820109 0.752244 C\n0.831606 0.406047 0.151782 C\n0.407378 0.817023 0.471188 C\n0.919832 0.665085 0.982874 C\n0.596145 0.025114 0.727714 C\n0.830607 0.346315 0.387100 C\n0.854220 0.894380 0.904626 C\n0.763984 0.720856 0.705019 C\n0.096145 0.474886 0.272286 C\n0.762267 0.179891 0.247756 C\n0.068104 0.850212 0.968393 C\n0.903855 0.525114 0.727714 C\n0.669393 0.846315 0.387100 C\n0.145780 0.105620 0.095374 C\n0.907378 0.682977 0.528812 C\n0.330607 0.153685 0.612900 C\n0.645780 0.394380 0.904626 C\n0.431896 0.350212 0.968393 C\n0.080168 0.334915 0.017126 C\n0.568104 0.649788 0.031607 C\n0.668394 0.906047 0.151782 C\n0.168394 0.593953 0.848218 C\n0.858792 0.023605 0.515761 Br\n0.358792 0.476395 0.484239 Br\n0.141208 0.976395 0.484239 Br\n0.455592 0.621097 0.752101 Br\n0.544408 0.378903 0.247899 Br\n0.955592 0.878903 0.247899 Br\n0.044408 0.121097 0.752101 Br\n0.641208 0.523605 0.515761 Br\n",
"nsites": 172,
"nelements": 6,
"elements": [
"Cd",
"Si",
"P",
"H",
"C",
"Br"
],
"chemical_system": "Br-C-Cd-H-P-Si",
"density": 1.538544389200465,
"density_atomic": 0.07621265438514395,
"volume": 2256.8430582510687,
"volume_molar": 7.901759633730706,
"formula_full": "Cd4 Si12 P4 H108 C36 Br8",
"formula_reduced": "CdSi3PH27C9Br2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -852.8962813300001,
"energy_per_atom": -4.95869931005814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -848.62428133,
"band_gap": 3.6784,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.727000Z",
"spacegroup": 14
},
{
"id": "mp-1227545",
"created_at": "2022-09-04T14:45:00.769032Z",
"structure_string": "Ba1 Sr1 Mn2 Al9 Pb1 O20\n1.0\n5.031666 0.000000 0.000000\n2.481262 9.393459 0.000000\n2.446434 2.364436 9.129254\nBa Sr Mn Al Pb O\n1 1 2 9 1 20\ndirect\n0.994842 0.003303 0.000248 Ba\n0.256173 0.723438 0.726599 Sr\n0.001254 0.504841 0.495040 Mn\n0.497439 0.365027 0.635589 Mn\n0.370852 0.008315 0.288166 Al\n0.358360 0.286225 0.015933 Al\n0.641160 0.984476 0.712783 Al\n0.629770 0.711681 0.990993 Al\n0.900323 0.846761 0.425376 Al\n0.885837 0.425220 0.852637 Al\n0.112119 0.146263 0.575968 Al\n0.098420 0.576972 0.152712 Al\n0.500448 0.638909 0.360958 Al\n0.774375 0.277423 0.278059 Pb\n0.857254 0.872913 0.600374 O\n0.845960 0.600088 0.878175 O\n0.145566 0.120789 0.400862 O\n0.136180 0.400021 0.127360 O\n0.241129 0.310425 0.551264 O\n0.244877 0.557717 0.308141 O\n0.750696 0.690911 0.447625 O\n0.753101 0.453793 0.687603 O\n0.289569 0.001780 0.699839 O\n0.277626 0.699624 0.006551 O\n0.723666 0.985709 0.297110 O\n0.710122 0.297558 0.990223 O\n0.749657 0.158926 0.663610 O\n0.732011 0.666073 0.166952 O\n0.266599 0.832097 0.337928 O\n0.245121 0.337771 0.844644 O\n0.747866 0.444512 0.419243 O\n0.263070 0.573911 0.557937 O\n0.671835 0.893106 0.895711 O\n0.326723 0.103422 0.107786 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Ba",
"Sr",
"Mn",
"Al",
"Pb",
"O"
],
"chemical_system": "Al-Ba-Mn-O-Pb-Sr",
"density": 4.25184856108652,
"density_atomic": 0.07879638206985132,
"volume": 431.4918922274848,
"volume_molar": 7.642661505272541,
"formula_full": "Ba1 Sr1 Mn2 Al9 Pb1 O20",
"formula_reduced": "BaSrMn2Al9PbO20",
"formula_anonymous": "ABCD2E9F20",
"energy": -263.67507708,
"energy_per_atom": -7.7551493258823525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.59907708,
"band_gap": 1.233,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0045762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.074000Z",
"spacegroup": 1
}
]
}