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{
"id": "mp-1202491",
"created_at": "2022-09-04T14:43:22.808403Z",
"structure_string": "Mn2 B8 O32\n1.0\n-7.425145 0.000000 0.000000\n-0.190818 -9.807551 0.000000\n3.596760 2.063261 8.986352\nMn B O\n2 8 32\ndirect\n0.268348 0.802383 0.893184 Mn\n0.731652 0.197617 0.106816 Mn\n0.222811 0.553765 0.220902 B\n0.777189 0.446235 0.779098 B\n0.337736 0.922842 0.482792 B\n0.662264 0.077158 0.517208 B\n0.069515 0.741886 0.331302 B\n0.930485 0.258114 0.668698 B\n0.133666 0.750397 0.112194 B\n0.866334 0.249603 0.887806 B\n0.295503 0.422772 0.198632 O\n0.704497 0.577228 0.801368 O\n0.145473 0.604365 0.325839 O\n0.854527 0.395635 0.674161 O\n0.180900 0.843959 0.464598 O\n0.819100 0.156041 0.535402 O\n0.433671 0.007737 0.622853 O\n0.566329 0.992263 0.377147 O\n0.394855 0.910454 0.361205 O\n0.605145 0.089546 0.638795 O\n0.137565 0.828562 0.011513 O\n0.862435 0.171438 0.988487 O\n0.237727 0.631584 0.122384 O\n0.762273 0.368416 0.877616 O\n0.874296 0.736357 0.363964 O\n0.125704 0.263643 0.636036 O\n0.023640 0.791644 0.196128 O\n0.976360 0.208356 0.803872 O\n0.255926 0.431091 0.851088 O\n0.744074 0.568909 0.148912 O\n0.177777 0.666027 0.763861 O\n0.822223 0.333973 0.236139 O\n0.247871 0.935833 0.824252 O\n0.752129 0.064167 0.175748 O\n0.755513 0.675592 0.702252 O\n0.244487 0.324408 0.297748 O\n0.488832 0.783986 0.984254 O\n0.511168 0.216014 0.015746 O\n0.718741 0.645405 0.257232 O\n0.281259 0.354595 0.742768 O\n0.273600 0.201670 0.253321 O\n0.726400 0.798330 0.746679 O\n",
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},
{
"id": "mp-1522852",
"created_at": "2022-09-04T14:43:22.810777Z",
"structure_string": "Sr1 Sm1 Mn4 O12\n1.0\n5.362921 0.000000 -0.000000\n0.000000 5.362921 0.000000\n0.000000 -0.000000 7.584134\nSr Sm Mn O\n1 1 4 12\ndirect\n0.000000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sm\n-0.000000 0.500000 0.748094 Mn\n0.000000 0.500000 0.251906 Mn\n0.500000 0.000000 0.748094 Mn\n0.500000 -0.000000 0.251906 Mn\n0.258175 0.258175 0.762067 O\n0.258175 0.258175 0.237933 O\n0.741825 0.741825 0.762067 O\n0.741825 0.741825 0.237933 O\n0.741825 0.258175 0.762067 O\n0.741825 0.258175 0.237933 O\n0.258175 0.741825 0.762067 O\n0.258175 0.741825 0.237933 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 -0.000000 O\n",
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"elements": [
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"density_atomic": 0.08252085296745122,
"volume": 218.12668377409716,
"volume_molar": 7.297719962220118,
"formula_full": "Sr1 Sm1 Mn4 O12",
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"formula_anonymous": "ABC4D12",
"energy": -136.89200163,
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"spacegroup": 123
},
{
"id": "mp-1196105",
"created_at": "2022-09-04T14:43:22.811964Z",
"structure_string": "H58 Pd6 S6 N18 O20\n1.0\n6.933658 0.000000 0.000000\n-0.336906 10.479449 0.000000\n-2.759017 -0.873011 13.929424\nH Pd S N O\n58 6 6 18 20\ndirect\n0.679784 0.431615 0.554304 H\n0.320216 0.568385 0.445696 H\n0.731511 0.494321 0.463422 H\n0.268489 0.505679 0.536578 H\n0.012261 0.004922 0.111906 H\n0.987739 0.995078 0.888094 H\n0.921808 0.994921 0.212202 H\n0.078192 0.005079 0.787798 H\n0.161609 0.994983 0.217378 H\n0.838391 0.005017 0.782622 H\n0.986957 0.519871 0.097375 H\n0.013043 0.480129 0.902625 H\n0.886386 0.537278 0.195108 H\n0.113614 0.462722 0.804892 H\n0.132891 0.539333 0.205772 H\n0.867109 0.460667 0.794228 H\n0.132327 0.852493 0.348667 H\n0.867673 0.147507 0.651333 H\n0.978997 0.726316 0.346346 H\n0.021003 0.273684 0.653654 H\n0.212197 0.706822 0.332218 H\n0.787803 0.293178 0.667782 H\n0.488806 0.990402 0.112773 H\n0.511194 0.009598 0.887227 H\n0.589564 0.892764 0.039822 H\n0.410436 0.107236 0.960178 H\n0.347216 0.877342 0.039344 H\n0.652784 0.122658 0.960656 H\n0.467502 0.536608 0.102744 H\n0.532498 0.463392 0.897256 H\n0.577927 0.629967 0.036097 H\n0.422073 0.370033 0.963903 H\n0.337451 0.643615 0.035968 H\n0.662549 0.356385 0.964032 H\n0.095395 0.733662 0.822033 H\n0.904605 0.266338 0.177967 H\n0.171924 0.649364 0.734602 H\n0.828076 0.350636 0.265398 H\n0.208886 0.807224 0.746650 H\n0.791114 0.192776 0.253350 H\n0.616833 0.786510 0.489468 H\n0.383167 0.213490 0.510532 H\n0.480653 0.723595 0.558425 H\n0.519347 0.276405 0.441575 H\n0.549630 0.882219 0.574772 H\n0.450370 0.117781 0.425228 H\n0.741129 0.707149 0.822126 H\n0.258871 0.292851 0.177874 H\n0.586244 0.636367 0.730562 H\n0.413756 0.363633 0.269438 H\n0.576308 0.793678 0.756315 H\n0.423692 0.206322 0.243685 H\n0.917698 0.816970 0.488381 H\n0.082302 0.183030 0.511619 H\n0.101626 0.732719 0.541237 H\n0.898374 0.267281 0.458763 H\n0.088003 0.889699 0.575310 H\n0.911997 0.110301 0.424690 H\n0.011016 0.763657 0.165571 Pd\n0.988984 0.236343 0.834429 Pd\n0.541923 0.770944 0.192666 Pd\n0.458077 0.229056 0.807334 Pd\n0.846215 0.759119 0.655052 Pd\n0.153785 0.240881 0.344948 Pd\n0.928013 0.757764 0.003297 S\n0.071987 0.242236 0.996703 S\n0.586994 0.613054 0.300324 S\n0.413006 0.386946 0.699676 S\n0.605540 0.942767 0.305131 S\n0.394460 0.057233 0.694869 S\n0.028290 0.963325 0.176610 N\n0.971710 0.036675 0.823390 N\n0.003457 0.565185 0.164201 N\n0.996543 0.434815 0.835799 N\n0.092327 0.763156 0.317548 N\n0.907673 0.236844 0.682452 N\n0.483446 0.899490 0.081535 N\n0.516554 0.100510 0.918465 N\n0.471269 0.626023 0.077684 N\n0.528731 0.373977 0.922316 N\n0.108164 0.733403 0.750724 N\n0.891836 0.266597 0.249276 N\n0.592439 0.791281 0.558448 N\n0.407561 0.208719 0.441552 N\n0.669839 0.719370 0.753040 N\n0.330161 0.280630 0.246960 N\n0.008594 0.804318 0.553024 N\n0.991406 0.195682 0.446976 N\n0.817583 0.873821 0.972565 O\n0.182417 0.126179 0.027435 O\n0.802077 0.638817 0.965829 O\n0.197923 0.361183 0.034171 O\n0.113210 0.754251 0.962114 O\n0.886790 0.245749 0.037886 O\n0.388113 0.571600 0.320614 O\n0.611887 0.428400 0.679386 O\n0.662544 0.499513 0.250080 O\n0.337456 0.500487 0.749920 O\n0.726012 0.647505 0.393340 O\n0.273988 0.352495 0.606660 O\n0.599335 0.062341 0.248171 O\n0.400665 0.937659 0.751829 O\n0.448317 0.947839 0.363574 O\n0.551683 0.052161 0.636426 O\n0.804789 0.942933 0.368938 O\n0.195211 0.057067 0.631062 O\n0.722743 0.411819 0.493265 O\n0.277257 0.588181 0.506735 O\n",
"nsites": 108,
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"S",
"N",
"O"
],
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"density": 2.397770923641993,
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"formula_full": "H58 Pd6 S6 N18 O20",
"formula_reduced": "H29Pd3S3N9O10",
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},
{
"id": "mp-1369275",
"created_at": "2022-09-04T14:43:22.813646Z",
"structure_string": "Mo6 O18\n1.0\n3.048050 -5.279377 0.000000\n3.048050 5.279377 0.000000\n0.000000 0.000000 11.205457\nMo O\n6 18\ndirect\n0.666048 0.000000 0.503241 Mo\n0.666048 0.666048 0.003241 Mo\n0.000000 0.333952 0.003241 Mo\n0.000000 0.666048 0.503241 Mo\n0.333952 0.333952 0.503241 Mo\n0.333952 0.000000 0.003241 Mo\n0.666667 0.333333 0.024237 O\n0.333333 0.666667 0.524237 O\n0.666667 0.333333 0.524237 O\n0.333333 0.666667 0.024237 O\n0.000000 0.000000 0.964070 O\n0.000000 0.000000 0.464070 O\n0.380825 0.000000 0.846328 O\n0.380825 0.380825 0.346328 O\n0.000000 0.619175 0.346328 O\n0.000000 0.380825 0.846328 O\n0.619175 0.619175 0.846328 O\n0.619175 0.000000 0.346328 O\n0.261422 0.000000 0.157227 O\n0.261422 0.261422 0.657227 O\n0.000000 0.738578 0.657227 O\n0.000000 0.261422 0.157227 O\n0.738578 0.738578 0.157227 O\n0.738578 0.000000 0.657227 O\n",
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{
"id": "mp-1216960",
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"structure_string": "U1 P2 C2 N2 O8\n1.0\n-0.045493 -5.520116 0.076717\n4.502868 2.822133 -1.875459\n4.568759 -2.840476 8.592423\nU P C N O\n1 2 2 2 8\ndirect\n0.500000 0.000000 0.000000 U\n0.055727 0.299366 0.188699 P\n0.944273 0.700634 0.811301 P\n0.357384 0.407780 0.537862 C\n0.642616 0.592220 0.462138 C\n0.114121 0.252668 0.603619 N\n0.885879 0.747332 0.396381 N\n0.249879 0.614599 0.121300 O\n0.750121 0.385401 0.878700 O\n0.796737 0.164123 0.117903 O\n0.251898 0.168185 0.117953 O\n0.203263 0.835877 0.882097 O\n0.748102 0.831815 0.882047 O\n0.957662 0.265877 0.340685 O\n0.042338 0.734123 0.659315 O\n",
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{
"id": "mp-1232127",
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"structure_string": "Dy16 Mg8 S32\n1.0\n7.565442 0.000000 0.000000\n0.000000 12.662994 0.000000\n0.000000 0.000000 12.788813\nDy Mg S\n16 8 32\ndirect\n0.882842 0.109122 0.685395 Dy\n0.117158 0.890878 0.185395 Dy\n0.882842 0.390878 0.185395 Dy\n0.117158 0.609122 0.685395 Dy\n0.381775 0.127588 0.326492 Dy\n0.618225 0.872412 0.826492 Dy\n0.381775 0.372412 0.826492 Dy\n0.618225 0.627588 0.326492 Dy\n0.628733 0.133371 0.992326 Dy\n0.371267 0.866629 0.492326 Dy\n0.628733 0.366629 0.492326 Dy\n0.371267 0.633371 0.992326 Dy\n0.128874 0.133774 0.991359 Dy\n0.871126 0.866226 0.491359 Dy\n0.128874 0.366226 0.491359 Dy\n0.871126 0.633774 0.991359 Dy\n0.381319 0.110073 0.691043 Mg\n0.618681 0.889927 0.191043 Mg\n0.381319 0.389927 0.191043 Mg\n0.618681 0.610073 0.691043 Mg\n0.878251 0.125796 0.321166 Mg\n0.121749 0.874204 0.821166 Mg\n0.878251 0.374204 0.821166 Mg\n0.121749 0.625796 0.321166 Mg\n0.877752 0.012864 0.877697 S\n0.122248 0.987136 0.377697 S\n0.877752 0.487136 0.377697 S\n0.122248 0.512864 0.877697 S\n0.377352 0.032603 0.130413 S\n0.622648 0.967397 0.630413 S\n0.377352 0.467397 0.630413 S\n0.622648 0.532603 0.130413 S\n0.373043 0.021544 0.869501 S\n0.626957 0.978456 0.369501 S\n0.373043 0.478456 0.369501 S\n0.626957 0.521544 0.869501 S\n0.873006 0.042097 0.136970 S\n0.126994 0.957903 0.636970 S\n0.873006 0.457903 0.636970 S\n0.126994 0.542097 0.136970 S\n0.879318 0.212361 0.501664 S\n0.120682 0.787639 0.001664 S\n0.879318 0.287639 0.001664 S\n0.120682 0.712361 0.501664 S\n0.379636 0.212903 0.519630 S\n0.620364 0.787097 0.019630 S\n0.379636 0.287097 0.019630 S\n0.620364 0.712903 0.519630 S\n0.129117 0.232146 0.776187 S\n0.870883 0.767854 0.276187 S\n0.129117 0.267854 0.276187 S\n0.870883 0.732146 0.776187 S\n0.632069 0.231498 0.777158 S\n0.367931 0.768502 0.277158 S\n0.632069 0.268502 0.277158 S\n0.367931 0.731498 0.777158 S\n",
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{
"id": "mp-849749",
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"structure_string": "Li4 V4 P4 O16\n1.0\n2.468660 -4.275868 -0.000042\n2.468646 4.275773 0.000003\n2.468528 -1.425238 15.929510\nLi V P O\n4 4 4 16\ndirect\n0.995095 0.997549 0.007376 Li\n0.995093 0.497547 0.507378 Li\n0.429431 0.214718 0.355863 Li\n0.429428 0.714716 0.855865 Li\n0.874346 0.437175 0.688469 V\n0.550140 0.275069 0.174793 V\n0.874346 0.937175 0.188471 V\n0.550143 0.775068 0.674788 V\n0.289456 0.644725 0.065808 P\n0.289461 0.144728 0.565802 P\n0.135006 0.567504 0.297477 P\n0.135009 0.067504 0.797471 P\n0.352175 0.176088 0.471767 O\n0.352173 0.676085 0.971772 O\n0.072335 0.536164 0.391482 O\n0.072341 0.036167 0.891477 O\n0.181453 0.890546 0.263206 O\n0.181456 0.390547 0.763199 O\n0.578230 0.921354 0.100058 O\n0.578232 0.421357 0.600052 O\n0.243067 0.321709 0.100058 O\n0.243073 0.821713 0.600052 O\n0.445873 0.555343 0.263203 O\n0.445877 0.055344 0.763196 O\n0.846250 0.290911 0.263202 O\n0.846252 0.790911 0.763196 O\n0.978594 0.656875 0.100057 O\n0.978598 0.156874 0.600051 O\n",
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