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{
"id": "mp-23516",
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{
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"structure_string": "Ni4 H72 C16 S24 N32 O16\n1.0\n9.570144 0.000000 0.000000\n0.000000 12.014255 0.000000\n0.000000 0.000000 20.226185\nNi H C S N O\n4 72 16 24 32 16\ndirect\n0.442154 0.542797 0.096356 Ni\n0.942154 0.957203 0.903644 Ni\n0.057846 0.457203 0.596356 Ni\n0.557846 0.042797 0.403644 Ni\n0.060889 0.991283 0.541496 H\n0.221611 0.461404 0.358182 H\n0.726425 0.388905 0.933595 H\n0.228851 0.340963 0.814352 H\n0.595515 0.279859 0.573961 H\n0.773575 0.611095 0.433595 H\n0.186210 0.894405 0.811814 H\n0.173476 0.825004 0.321313 H\n0.260730 0.940718 0.345940 H\n0.065579 0.368225 0.847289 H\n0.826524 0.325004 0.178687 H\n0.060337 0.057472 0.467057 H\n0.723092 0.176363 0.651052 H\n0.276908 0.676363 0.848948 H\n0.439663 0.942528 0.967057 H\n0.902961 0.762187 0.991961 H\n0.934658 0.659562 0.220887 H\n0.069959 0.057216 0.034532 H\n0.095515 0.220141 0.426039 H\n0.567830 0.714337 0.842308 H\n0.565342 0.340438 0.720887 H\n0.693284 0.521159 0.249106 H\n0.565579 0.131775 0.152711 H\n0.430041 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0.112628 H\n0.402961 0.737813 0.008039 H\n0.065342 0.159562 0.279113 H\n0.813790 0.394405 0.688186 H\n0.721611 0.038596 0.641818 H\n0.506665 0.962452 0.760363 H\n0.560889 0.508717 0.458504 H\n0.313790 0.105595 0.311814 H\n0.932170 0.285663 0.342308 H\n0.326524 0.174996 0.821313 H\n0.939111 0.491283 0.958504 H\n0.739270 0.440718 0.154060 H\n0.560337 0.442528 0.532943 H\n0.806716 0.478841 0.749106 H\n0.239270 0.059282 0.845940 H\n0.273575 0.888905 0.566405 H\n0.145229 0.381383 0.436939 C\n0.376305 0.374353 0.675682 C\n0.135260 0.208447 0.859270 C\n0.751606 0.492134 0.505270 C\n0.864740 0.708447 0.640730 C\n0.123695 0.625647 0.175682 C\n0.645229 0.118617 0.563061 C\n0.623695 0.874353 0.824318 C\n0.248394 0.992134 0.994730 C\n0.876305 0.125647 0.324318 C\n0.748394 0.507866 0.005270 C\n0.364740 0.791553 0.359270 C\n0.354771 0.618617 0.936939 C\n0.854771 0.881383 0.063061 C\n0.635260 0.291553 0.140730 C\n0.251606 0.007866 0.494730 C\n0.833654 0.994345 0.012496 S\n0.265261 0.484605 0.664553 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O\n0.315189 0.898844 0.190468 O\n0.360709 0.802322 0.086074 O\n0.749418 0.559295 0.215030 O\n0.750582 0.440705 0.715030 O\n",
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"formula_full": "Ni4 H72 C16 S24 N32 O16",
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"energy": -933.69488404,
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{
"id": "mp-17897",
"created_at": "2022-09-04T14:46:35.697513Z",
"structure_string": "Rb4 Y4 P8 O28\n1.0\n11.100008 0.000000 0.000000\n0.000000 7.878321 0.000000\n0.000000 2.423828 8.482864\nRb Y P O\n4 4 8 28\ndirect\n0.677873 0.187821 0.933881 Rb\n0.177873 0.812179 0.566119 Rb\n0.322127 0.812179 0.066119 Rb\n0.822127 0.187821 0.433881 Rb\n0.401537 0.235208 0.249014 Y\n0.901537 0.764792 0.250986 Y\n0.598463 0.764792 0.750986 Y\n0.098463 0.235208 0.749014 Y\n0.399635 0.128229 0.685142 P\n0.899635 0.871771 0.814858 P\n0.600365 0.871771 0.314858 P\n0.100365 0.128229 0.185142 P\n0.135494 0.433686 0.312826 P\n0.635494 0.566314 0.187174 P\n0.864506 0.566314 0.687174 P\n0.364506 0.433686 0.812826 P\n0.269249 0.447789 0.268083 O\n0.769249 0.552211 0.231917 O\n0.730751 0.552211 0.731917 O\n0.230751 0.447789 0.768083 O\n0.003556 0.005103 0.281307 O\n0.503556 0.994897 0.218693 O\n0.996444 0.994897 0.718693 O\n0.496444 0.005103 0.781307 O\n0.110009 0.331531 0.483477 O\n0.610009 0.668469 0.016523 O\n0.889991 0.668469 0.516523 O\n0.389991 0.331531 0.983477 O\n0.092950 0.143089 0.010275 O\n0.592950 0.856911 0.489725 O\n0.907050 0.856911 0.989725 O\n0.407050 0.143089 0.510275 O\n0.068672 0.323855 0.203458 O\n0.568672 0.676145 0.296542 O\n0.931328 0.676145 0.796542 O\n0.431328 0.323855 0.703458 O\n0.273183 0.075656 0.753337 O\n0.773183 0.924344 0.746663 O\n0.726817 0.924344 0.246663 O\n0.226817 0.075656 0.253337 O\n0.424216 0.615507 0.764653 O\n0.924216 0.384493 0.735347 O\n0.575784 0.384493 0.235347 O\n0.075784 0.615507 0.264653 O\n",
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{
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{
"id": "mp-1094588",
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"structure_string": "Li1 Mg5\n1.0\n1.584828 -2.745002 0.000000\n1.584828 2.745002 0.000000\n0.000000 0.000000 15.344123\nLi Mg\n1 5\ndirect\n0.666667 0.333333 0.000000 Li\n0.000000 0.000000 0.835995 Mg\n0.666667 0.333333 0.666966 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.333034 Mg\n0.000000 0.000000 0.164005 Mg\n",
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{
"id": "mp-677082",
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"structure_string": "Ce16 Si16 N28 Cl4 O12\n1.0\n10.589632 0.000000 0.000000\n0.000000 10.393111 0.000000\n0.000000 0.000000 10.458177\nCe Si N Cl O\n16 16 28 4 12\ndirect\n0.041632 0.813608 0.690239 Ce\n0.101821 0.107418 0.109556 Ce\n0.180118 0.195305 0.449794 Ce\n0.188301 0.455533 0.187933 Ce\n0.311699 0.544467 0.687933 Ce\n0.319882 0.804695 0.949794 Ce\n0.398179 0.892582 0.609556 Ce\n0.458368 0.186392 0.190239 Ce\n0.541632 0.686392 0.309761 Ce\n0.601821 0.392582 0.890444 Ce\n0.680118 0.304695 0.550206 Ce\n0.688301 0.044467 0.812067 Ce\n0.811699 0.955533 0.312067 Ce\n0.819882 0.695305 0.050206 Ce\n0.898179 0.607418 0.390444 Ce\n0.958368 0.313608 0.809761 Ce\n0.071150 0.571969 0.928778 Si\n0.076969 0.748090 0.196863 Si\n0.194741 0.080697 0.743600 Si\n0.245673 0.304311 0.919441 Si\n0.254327 0.695689 0.419441 Si\n0.305259 0.919303 0.243600 Si\n0.423031 0.251910 0.696863 Si\n0.428850 0.428031 0.428778 Si\n0.571150 0.928031 0.071222 Si\n0.576969 0.751910 0.803137 Si\n0.694741 0.419303 0.256400 Si\n0.745673 0.195689 0.080559 Si\n0.754327 0.804311 0.580559 Si\n0.805259 0.580697 0.756400 Si\n0.923031 0.248090 0.303137 Si\n0.928850 0.071969 0.571222 Si\n0.056067 0.634632 0.078000 N\n0.076578 0.288125 0.261623 N\n0.076057 0.054597 0.635894 N\n0.129201 0.652457 0.325116 N\n0.135557 0.421929 0.943400 N\n0.153322 0.174385 0.872357 N\n0.176933 0.871633 0.152826 N\n0.323067 0.128367 0.652826 N\n0.346678 0.825615 0.372357 N\n0.364443 0.578071 0.443400 N\n0.370799 0.347543 0.825116 N\n0.423943 0.945403 0.135894 N\n0.423422 0.711875 0.761623 N\n0.443933 0.365368 0.578000 N\n0.556067 0.865368 0.922000 N\n0.576578 0.211875 0.738377 N\n0.576057 0.445403 0.364106 N\n0.629201 0.847543 0.674884 N\n0.635557 0.078071 0.056600 N\n0.653322 0.325615 0.127643 N\n0.676933 0.628367 0.847174 N\n0.823067 0.371633 0.347174 N\n0.846678 0.674385 0.627643 N\n0.864443 0.921929 0.556600 N\n0.870799 0.152457 0.174884 N\n0.923943 0.554597 0.864106 N\n0.923422 0.788125 0.238377 N\n0.943933 0.134632 0.422000 N\n0.071408 0.428828 0.575208 Cl\n0.428592 0.571172 0.075208 Cl\n0.571408 0.071172 0.424792 Cl\n0.928592 0.928828 0.924792 Cl\n0.160412 0.665586 0.835238 O\n0.208575 0.736404 0.568486 O\n0.233245 0.929627 0.788589 O\n0.266755 0.070373 0.288589 O\n0.291425 0.263596 0.068486 O\n0.339588 0.334414 0.335238 O\n0.660412 0.834414 0.164762 O\n0.708575 0.763596 0.431514 O\n0.733245 0.570373 0.211411 O\n0.766755 0.429627 0.711411 O\n0.791425 0.236404 0.931514 O\n0.839588 0.165586 0.664762 O\n",
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"elements": [
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],
"chemical_system": "Ce-Cl-N-O-Si",
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"volume": 1151.0188118715255,
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"formula_full": "Ce16 Si16 N28 Cl4 O12",
"formula_reduced": "Ce4Si4N7ClO3",
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{
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{
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{
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"structure_string": "Ta8 Cr4 N4 O20\n1.0\n4.772241 0.000003 -0.000013\n-0.000028 -4.750217 9.209608\n-0.000006 -9.537674 -0.019168\nTa Cr N O\n8 4 4 20\ndirect\n0.990911 0.334608 0.841186 Ta\n0.990909 0.334610 0.341183 Ta\n0.509088 0.834613 0.841185 Ta\n0.509095 0.834613 0.341183 Ta\n0.991645 0.676945 0.158928 Ta\n0.991652 0.676946 0.658936 Ta\n0.508345 0.176950 0.158930 Ta\n0.508351 0.176948 0.658931 Ta\n0.000713 0.998553 0.000292 Cr\n0.499325 0.498624 0.500272 Cr\n0.000682 0.998682 0.500192 Cr\n0.499350 0.498680 0.000182 Cr\n0.697861 0.331226 0.985385 N\n0.697851 0.331223 0.485383 N\n0.802147 0.831225 0.985381 N\n0.802147 0.831225 0.485383 N\n0.197857 0.495891 0.848471 O\n0.197873 0.495891 0.348473 O\n0.302127 0.995890 0.848473 O\n0.302135 0.995889 0.348475 O\n0.195295 0.828821 0.683314 O\n0.195292 0.828826 0.183315 O\n0.304700 0.328822 0.183313 O\n0.304710 0.328826 0.683311 O\n0.199790 0.168263 0.012831 O\n0.199799 0.168264 0.512831 O\n0.300197 0.668266 0.012829 O\n0.300204 0.668263 0.512832 O\n0.689806 0.998583 0.653175 O\n0.689818 0.998584 0.153180 O\n0.810168 0.498577 0.153176 O\n0.810160 0.498580 0.653177 O\n0.693260 0.667024 0.816468 O\n0.693251 0.667021 0.316473 O\n0.806740 0.167023 0.316471 O\n0.806747 0.167021 0.816474 O\n",
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{
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"structure_string": "Sb4 Ir4 S4\n1.0\n6.098477 0.000000 0.000000\n0.000000 6.111584 0.000000\n0.000000 0.000000 6.111689\nSb Ir S\n4 4 4\ndirect\n0.633963 0.379659 0.382267 Sb\n0.366037 0.620341 0.882267 Sb\n0.633963 0.120341 0.882267 Sb\n0.366037 0.879659 0.382267 Sb\n0.766987 0.511014 0.999149 Ir\n0.233013 0.488986 0.499149 Ir\n0.766987 0.988986 0.499149 Ir\n0.233013 0.011014 0.999149 Ir\n0.126242 0.118149 0.620784 S\n0.873758 0.881851 0.120784 S\n0.126242 0.381851 0.120784 S\n0.873758 0.618149 0.620784 S\n",
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"structure_string": "Sm2 Si2 Ru1\n1.0\n2.854073 0.000000 0.000000\n0.000000 2.854073 0.000000\n0.000000 0.000000 13.997729\nSm Si Ru\n2 2 1\ndirect\n0.500000 0.500000 0.624367 Sm\n0.500000 0.500000 0.375633 Sm\n0.500000 0.500000 0.164991 Si\n0.500000 0.500000 0.835009 Si\n0.500000 0.500000 0.000000 Ru\n",
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{
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"structure_string": "Li8 V4 P6 O24\n1.0\n8.432204 0.000000 0.000000\n4.107573 7.369951 0.000000\n4.155008 2.444844 7.816024\nLi V P O\n8 4 6 24\ndirect\n0.338740 0.079141 0.857271 Li\n0.727992 0.333926 0.859360 Li\n0.065579 0.728112 0.898946 Li\n0.788730 0.260541 0.411809 Li\n0.211270 0.739459 0.588191 Li\n0.934421 0.271888 0.101054 Li\n0.272008 0.666074 0.140640 Li\n0.661260 0.920859 0.142729 Li\n0.150576 0.147619 0.560633 V\n0.849424 0.852381 0.439367 V\n0.350196 0.347196 0.960047 V\n0.649804 0.652804 0.039953 V\n0.755705 0.038609 0.756633 P\n0.044609 0.462310 0.744674 P\n0.456652 0.749793 0.750595 P\n0.543348 0.250207 0.249405 P\n0.955391 0.537690 0.255326 P\n0.244295 0.961391 0.243367 P\n0.199611 0.150400 0.095979 O\n0.564315 0.198873 0.096361 O\n0.142815 0.548568 0.106022 O\n0.543727 0.160888 0.804256 O\n0.881084 0.142735 0.731640 O\n0.811950 0.005801 0.584240 O\n0.152664 0.259205 0.723373 O\n0.164542 0.513463 0.794958 O\n0.503201 0.536014 0.798486 O\n0.392851 0.186207 0.410778 O\n0.745074 0.140526 0.281548 O\n0.990482 0.383390 0.420756 O\n0.009518 0.616610 0.579244 O\n0.254926 0.859474 0.718452 O\n0.607149 0.813793 0.589222 O\n0.496799 0.463986 0.201514 O\n0.835458 0.486537 0.205042 O\n0.847336 0.740795 0.276627 O\n0.188050 0.994199 0.415760 O\n0.118916 0.857265 0.268360 O\n0.456273 0.839112 0.195744 O\n0.857185 0.451432 0.893978 O\n0.435685 0.801127 0.903639 O\n0.800389 0.849600 0.904021 O\n",
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}