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{
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{
"id": "mp-558396",
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"structure_string": "Rb4 Te2 H24 O20\n1.0\n7.156334 0.000000 0.000000\n-0.621760 8.411220 0.000000\n-1.330936 -2.061761 9.131152\nRb Te H O\n4 2 24 20\ndirect\n0.939288 0.131645 0.707827 Rb\n0.561074 0.538168 0.203947 Rb\n0.060712 0.868355 0.292173 Rb\n0.438926 0.461832 0.796053 Rb\n0.132072 0.428538 0.387755 Te\n0.867928 0.571462 0.612245 Te\n0.390552 0.142468 0.305742 H\n0.402773 0.049277 0.627730 H\n0.503898 0.054556 0.184862 H\n0.288754 0.137682 0.962158 H\n0.192404 0.863388 0.822049 H\n0.712079 0.150340 0.021452 H\n0.586601 0.358231 0.501180 H\n0.911653 0.381927 0.062239 H\n0.783049 0.704114 0.945902 H\n0.088347 0.618073 0.937761 H\n0.830696 0.426918 0.912700 H\n0.863183 0.240018 0.409293 H\n0.711246 0.862318 0.037842 H\n0.413399 0.641769 0.498820 H\n0.678952 0.831113 0.473120 H\n0.609448 0.857532 0.694258 H\n0.597227 0.950723 0.372270 H\n0.169304 0.573082 0.087300 H\n0.807596 0.136612 0.177951 H\n0.216951 0.295886 0.054098 H\n0.321048 0.168887 0.526880 H\n0.287921 0.849660 0.978548 H\n0.496102 0.945444 0.815138 H\n0.136817 0.759982 0.590707 H\n0.880626 0.571368 0.812771 O\n0.714212 0.909433 0.413840 O\n0.799559 0.357340 0.981594 O\n0.351484 0.320521 0.417601 O\n0.718821 0.744383 0.031068 O\n0.281179 0.255617 0.968932 O\n0.094780 0.445010 0.599387 O\n0.708922 0.080881 0.093149 O\n0.956430 0.219314 0.340802 O\n0.119374 0.428632 0.187229 O\n0.043570 0.780686 0.659198 O\n0.200441 0.642660 0.018406 O\n0.420379 0.032929 0.255280 O\n0.281647 0.649556 0.449417 O\n0.285788 0.090567 0.586160 O\n0.648516 0.679479 0.582399 O\n0.905220 0.554990 0.400613 O\n0.291078 0.919119 0.906851 O\n0.579621 0.967071 0.744720 O\n0.718353 0.350444 0.550583 O\n",
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"formula_full": "Rb4 Te2 H24 O20",
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"spacegroup": 2
},
{
"id": "mp-698711",
"created_at": "2022-09-04T14:41:03.296597Z",
"structure_string": "Sr9 Nd1 Fe5 Mo5 O30\n1.0\n5.637495 0.000000 0.000000\n2.813397 9.385222 0.000000\n2.806031 2.638741 12.150629\nSr Nd Fe Mo O\n9 1 5 5 30\ndirect\n0.396664 0.062424 0.145925 Sr\n0.601075 0.447421 0.349819 Sr\n0.800713 0.849491 0.552527 Sr\n0.994263 0.256016 0.753262 Sr\n0.211119 0.633022 0.948602 Sr\n0.798531 0.349345 0.046730 Sr\n0.003171 0.748775 0.248886 Sr\n0.199352 0.152229 0.451611 Sr\n0.597906 0.959149 0.843942 Sr\n0.408273 0.529361 0.666258 Nd\n0.201900 0.401425 0.197602 Fe\n0.398101 0.797615 0.400768 Fe\n0.601255 0.199161 0.602160 Fe\n0.800782 0.598022 0.799817 Fe\n0.398778 0.301469 0.900944 Fe\n0.002201 0.999961 0.997774 Mo\n0.602312 0.697045 0.100670 Mo\n0.797704 0.100432 0.303654 Mo\n0.999588 0.502167 0.499016 Mo\n0.200257 0.898177 0.696986 Mo\n0.294046 0.349758 0.051056 O\n0.503719 0.748429 0.246793 O\n0.695094 0.154804 0.451292 O\n0.898334 0.551983 0.648594 O\n0.110461 0.942075 0.843504 O\n0.354638 0.574267 0.143328 O\n0.566984 0.971999 0.345851 O\n0.736218 0.384509 0.544590 O\n0.946306 0.775591 0.740836 O\n0.158208 0.169168 0.939918 O\n0.334262 0.874159 0.042790 O\n0.525908 0.269797 0.245698 O\n0.745882 0.672222 0.439827 O\n0.133043 0.475109 0.835376 O\n0.934238 0.075765 0.641731 O\n0.899527 0.050702 0.152626 O\n0.094737 0.452684 0.349244 O\n0.304237 0.850913 0.553004 O\n0.493685 0.263938 0.743626 O\n0.694690 0.652452 0.954688 O\n0.865323 0.526171 0.158619 O\n0.072901 0.924605 0.361504 O\n0.253372 0.336201 0.557187 O\n0.464723 0.715811 0.750758 O\n0.674460 0.124817 0.953887 O\n0.851287 0.824241 0.057937 O\n0.032672 0.223441 0.262439 O\n0.261564 0.622854 0.465839 O\n0.447477 0.026524 0.656277 O\n0.638059 0.432307 0.854229 O\n",
"nsites": 50,
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"formula_full": "Sr9 Nd1 Fe5 Mo5 O30",
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{
"id": "mp-1181101",
"created_at": "2022-09-04T14:40:57.661858Z",
"structure_string": "Na4 H10 Ru2 N10 O24\n1.0\n7.405980 6.747327 0.000000\n-7.405980 6.747327 0.000000\n0.000000 3.702727 6.867666\nNa H Ru N O\n4 10 2 10 24\ndirect\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.130402 0.869598 0.500000 Na\n0.869598 0.130402 0.500000 Na\n0.077930 0.077930 0.705292 H\n0.922070 0.922070 0.294708 H\n0.187736 0.785695 0.192271 H\n0.785695 0.187736 0.192271 H\n0.812264 0.214305 0.807729 H\n0.214305 0.812264 0.807729 H\n0.772342 0.245642 0.233894 H\n0.245642 0.772342 0.233894 H\n0.227658 0.754358 0.766106 H\n0.754358 0.227658 0.766106 H\n0.270463 0.270463 0.421261 Ru\n0.729537 0.729537 0.578739 Ru\n0.419939 0.419939 0.310592 N\n0.580061 0.580061 0.689408 N\n0.361135 0.160317 0.625408 N\n0.160317 0.361135 0.625408 N\n0.638865 0.839684 0.374592 N\n0.839683 0.638865 0.374592 N\n0.361951 0.171425 0.225317 N\n0.171425 0.361951 0.225317 N\n0.638049 0.828575 0.774683 N\n0.828575 0.638049 0.774683 N\n0.102964 0.102964 0.565207 O\n0.897036 0.897036 0.434793 O\n0.483916 0.483916 0.741927 O\n0.516084 0.516084 0.258073 O\n0.304358 0.069258 0.788585 O\n0.069258 0.304358 0.788585 O\n0.695642 0.930742 0.211415 O\n0.930742 0.695642 0.211415 O\n0.513699 0.207010 0.548414 O\n0.207010 0.513699 0.548414 O\n0.486301 0.792990 0.451586 O\n0.792990 0.486301 0.451586 O\n0.283404 0.073157 0.212757 O\n0.073157 0.283404 0.212757 O\n0.716596 0.926843 0.787243 O\n0.926843 0.716596 0.787243 O\n0.491838 0.213929 0.119023 O\n0.213929 0.491838 0.119023 O\n0.508162 0.786071 0.880977 O\n0.786071 0.508162 0.880977 O\n0.140982 0.581078 0.665217 O\n0.581078 0.140982 0.665217 O\n0.859018 0.418922 0.334783 O\n0.418922 0.859018 0.334783 O\n",
"nsites": 50,
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"elements": [
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"volume": 686.3623529091898,
"volume_molar": 8.266741403167874,
"formula_full": "Na4 H10 Ru2 N10 O24",
"formula_reduced": "Na2H5RuN5O12",
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"energy": -297.5467328,
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},
{
"id": "mp-1173717",
"created_at": "2022-09-04T14:40:57.469171Z",
"structure_string": "Na8 Al6 Si6 C2 N2 O26\n1.0\n6.361148 -6.362367 0.000000\n6.361148 6.362367 0.000000\n0.000000 0.000000 9.188489\nNa Al Si C N O\n8 6 6 2 2 26\ndirect\n0.808524 0.691386 0.197251 Na\n0.191476 0.308614 0.197251 Na\n0.311081 0.810969 0.303619 Na\n0.688919 0.189031 0.303619 Na\n0.691386 0.808524 0.697251 Na\n0.308614 0.191476 0.697251 Na\n0.189031 0.688919 0.803619 Na\n0.810969 0.311081 0.803619 Na\n0.750856 0.000178 0.000216 Al\n0.500000 0.500000 0.249865 Al\n0.999822 0.249144 0.500216 Al\n0.000178 0.750856 0.500216 Al\n0.500000 0.500000 0.749865 Al\n0.249144 0.999822 0.000216 Al\n0.499857 0.748580 0.999860 Si\n0.000000 0.000000 0.250057 Si\n0.251420 0.500143 0.499860 Si\n0.748580 0.499857 0.499860 Si\n0.000000 0.000000 0.750057 Si\n0.500143 0.251420 0.999860 Si\n0.000000 0.500000 0.999994 C\n0.500000 0.000000 0.499994 C\n0.500000 0.000000 0.369356 N\n0.000000 0.500000 0.869356 N\n0.355528 0.845363 0.052204 O\n0.644472 0.154637 0.052204 O\n0.555505 0.649948 0.139986 O\n0.444495 0.350052 0.139986 O\n0.000000 0.500000 0.134077 O\n0.859550 0.944295 0.150242 O\n0.140450 0.055705 0.150242 O\n0.055022 0.858956 0.349236 O\n0.944978 0.141044 0.349236 O\n0.349512 0.554777 0.358953 O\n0.650488 0.445223 0.358953 O\n0.846799 0.643229 0.446757 O\n0.153201 0.356771 0.446757 O\n0.154637 0.644472 0.552204 O\n0.845363 0.355528 0.552204 O\n0.649948 0.555505 0.639986 O\n0.350052 0.444495 0.639986 O\n0.500000 0.000000 0.634077 O\n0.944295 0.859550 0.650242 O\n0.055705 0.140450 0.650242 O\n0.858956 0.055022 0.849236 O\n0.141044 0.944978 0.849236 O\n0.445223 0.650488 0.858953 O\n0.554777 0.349512 0.858953 O\n0.643229 0.846799 0.946757 O\n0.356771 0.153201 0.946757 O\n",
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"formula_full": "Na8 Al6 Si6 C2 N2 O26",
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{
"id": "mp-1350654",
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"structure_string": "Ca10 Yb5 F35\n1.0\n8.876008 0.000000 0.000000\n-0.059277 8.911829 0.000000\n-4.376533 -4.465958 8.015717\nCa Yb F\n10 5 35\ndirect\n0.337583 0.209406 0.316980 Ca\n0.524616 0.664877 0.314951 Ca\n0.790377 0.018600 0.318816 Ca\n0.020294 0.529423 0.682146 Ca\n0.981202 0.472775 0.317880 Ca\n0.210994 0.977424 0.682334 Ca\n0.499034 0.501420 0.000207 Ca\n0.474219 0.334647 0.683736 Ca\n0.688038 0.899867 0.000758 Ca\n0.662112 0.790866 0.682924 Ca\n0.809967 0.190132 0.620814 Yb\n0.101106 0.683617 0.998690 Yb\n0.310328 0.099845 0.999443 Yb\n0.191135 0.810160 0.379071 Yb\n0.899134 0.315312 0.001094 Yb\n0.345449 0.952605 0.260071 F\n0.528781 0.366460 0.462747 F\n0.371094 0.494240 0.157809 F\n0.634678 0.069422 0.461044 F\n0.787852 0.339122 0.744846 F\n0.503244 0.214247 0.155494 F\n0.007918 0.004870 0.998927 F\n0.915358 0.583504 0.830744 F\n0.752066 0.751870 0.500639 F\n0.583633 0.917029 0.169228 F\n0.957739 0.918895 0.738991 F\n0.825921 0.470748 0.463712 F\n0.655201 0.621377 0.163246 F\n0.150950 0.288624 0.003885 F\n0.079449 0.223914 0.737720 F\n0.929329 0.175832 0.459661 F\n0.785491 0.346595 0.156373 F\n0.290398 0.849280 0.003001 F\n0.214127 0.652685 0.843821 F\n0.070027 0.825656 0.538199 F\n0.921441 0.775890 0.265898 F\n0.345344 0.372805 0.843612 F\n0.179588 0.526418 0.541707 F\n0.041900 0.081886 0.258877 F\n0.409015 0.086875 0.829712 F\n0.248115 0.247533 0.499352 F\n0.085163 0.415363 0.169038 F\n0.490997 0.785633 0.840402 F\n0.212337 0.658523 0.257311 F\n0.365662 0.933149 0.532942 F\n0.628695 0.504745 0.843245 F\n0.707538 0.154182 0.996800 F\n0.472773 0.633544 0.539444 F\n0.652121 0.049070 0.735445 F\n0.850466 0.709033 0.996209 F\n",
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{
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"structure_string": "Ti10 Ni10 O30\n1.0\n-5.062602 0.000000 0.000000\n2.522938 4.875159 0.000000\n-0.046294 -1.748153 -20.937182\nTi Ni O\n10 10 30\ndirect\n0.606044 0.206710 0.228786 Ti\n0.000606 0.001455 0.427374 Ti\n0.207003 0.403628 0.167891 Ti\n0.401047 0.802707 0.627117 Ti\n0.600024 0.198654 0.370235 Ti\n0.802866 0.608448 0.828890 Ti\n0.000341 0.999879 0.569884 Ti\n0.404328 0.802607 0.769840 Ti\n0.513375 0.042950 0.935497 Ti\n0.794545 0.613427 0.976204 Ti\n0.214834 0.426560 0.031947 Ni\n0.490153 0.994943 0.074447 Ni\n0.892167 0.780588 0.269664 Ni\n0.920546 0.833557 0.133115 Ni\n0.289984 0.579822 0.469026 Ni\n0.307835 0.617430 0.328508 Ni\n0.691484 0.381603 0.669684 Ni\n0.709071 0.418975 0.529071 Ni\n0.097072 0.191803 0.869663 Ni\n0.109006 0.221164 0.729200 Ni\n0.235314 0.175808 0.092858 O\n0.748461 0.110322 0.154476 O\n0.774711 0.259593 0.005974 O\n0.613150 0.555662 0.190749 O\n0.675570 0.721519 0.047248 O\n0.628088 0.975344 0.289084 O\n0.175860 0.642597 0.113639 O\n0.145097 0.903990 0.354355 O\n0.196198 0.053091 0.213370 O\n0.009715 0.348983 0.390422 O\n0.052709 0.491511 0.246097 O\n0.027591 0.775161 0.488867 O\n0.574372 0.431083 0.314023 O\n0.544826 0.704340 0.554029 O\n0.591874 0.848583 0.411230 O\n0.409971 0.149645 0.590389 O\n0.452162 0.292064 0.446377 O\n0.427608 0.576884 0.688906 O\n0.973156 0.230883 0.513751 O\n0.948529 0.512273 0.755371 O\n0.991922 0.648871 0.611241 O\n0.813025 0.953677 0.789918 O\n0.852431 0.092809 0.646250 O\n0.833316 0.378711 0.886365 O\n0.374281 0.032588 0.713814 O\n0.369819 0.315587 0.948587 O\n0.397081 0.453567 0.810522 O\n0.225764 0.783632 0.983742 O\n0.269704 0.903574 0.849269 O\n0.764188 0.848378 0.914293 O\n",
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},
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