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{
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{
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{
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"structure_string": "Yb4 Se4 Cl4 O12\n1.0\n7.243694 0.000000 0.000000\n0.000000 7.452588 0.000000\n0.000000 0.000000 8.665330\nYb Se Cl O\n4 4 4 12\ndirect\n0.750000 0.109966 0.553323 Yb\n0.750000 0.609966 0.946677 Yb\n0.250000 0.890034 0.446677 Yb\n0.250000 0.390034 0.053323 Yb\n0.250000 0.770266 0.881349 Se\n0.750000 0.729734 0.381349 Se\n0.750000 0.229734 0.118651 Se\n0.250000 0.270266 0.618651 Se\n0.250000 0.527310 0.352981 Cl\n0.750000 0.472690 0.647019 Cl\n0.250000 0.027310 0.147019 Cl\n0.750000 0.972690 0.852981 Cl\n0.071114 0.139920 0.558207 O\n0.071114 0.639920 0.941793 O\n0.928886 0.860080 0.441793 O\n0.571114 0.360080 0.058207 O\n0.571114 0.860080 0.441793 O\n0.750000 0.227993 0.312935 O\n0.428886 0.139920 0.558207 O\n0.750000 0.727993 0.187065 O\n0.250000 0.772007 0.687065 O\n0.250000 0.272007 0.812935 O\n0.928886 0.360080 0.058207 O\n0.428886 0.639920 0.941793 O\n",
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"elements": [
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"volume": 467.79148819042734,
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"formula_full": "Yb4 Se4 Cl4 O12",
"formula_reduced": "YbSeClO3",
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"energy": -135.45571711,
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{
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"structure_string": "Sc1 Co1 Ni1 Sn1\n1.0\n0.000000 3.121737 3.121737\n3.121737 0.000000 3.121737\n3.121737 3.121737 0.000000\nSc Co Ni Sn\n1 1 1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Ni\n0.500000 0.500000 0.500000 Sn\n",
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{
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"structure_string": "Cs2 Zr1 Fe2 Mo6 O24\n1.0\n8.792183 0.000000 0.000000\n-1.457745 8.672637 0.000000\n-1.397117 -1.686575 8.554273\nCs Zr Fe Mo O\n2 1 2 6 24\ndirect\n0.175040 0.175339 0.178519 Cs\n0.824960 0.824661 0.821481 Cs\n0.500000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.676456 0.209029 0.231318 Mo\n0.208372 0.222634 0.666783 Mo\n0.222847 0.676638 0.217969 Mo\n0.323544 0.790971 0.768682 Mo\n0.791628 0.777366 0.333217 Mo\n0.777153 0.323362 0.782031 Mo\n0.548849 0.157537 0.364891 O\n0.158685 0.360613 0.544184 O\n0.357642 0.546116 0.166169 O\n0.451151 0.842463 0.635109 O\n0.841315 0.639387 0.455816 O\n0.642358 0.453884 0.833831 O\n0.865661 0.317632 0.338034 O\n0.311988 0.331214 0.860880 O\n0.336172 0.866154 0.320208 O\n0.134339 0.682368 0.661966 O\n0.688012 0.668786 0.139120 O\n0.663828 0.133846 0.679792 O\n0.702447 0.040229 0.113239 O\n0.038329 0.104051 0.691638 O\n0.108031 0.700923 0.047355 O\n0.297553 0.959771 0.886761 O\n0.961671 0.895949 0.308362 O\n0.891969 0.299077 0.952645 O\n0.572748 0.326480 0.112595 O\n0.330417 0.108992 0.569208 O\n0.105484 0.574440 0.334371 O\n0.427252 0.673520 0.887405 O\n0.669583 0.891008 0.430792 O\n0.894516 0.425560 0.665629 O\n",
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"formula_full": "Cs2 Zr1 Fe2 Mo6 O24",
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{
"id": "mp-29095",
"created_at": "2022-09-04T14:42:39.297065Z",
"structure_string": "H16 S4 O20\n1.0\n7.069545 0.000000 0.000000\n0.000000 7.478294 0.000000\n0.000000 2.519761 7.799794\nH S O\n16 4 20\ndirect\n0.336834 0.765105 0.294935 H\n0.836834 0.234895 0.205065 H\n0.663166 0.234895 0.705065 H\n0.163166 0.765105 0.794935 H\n0.877450 0.280209 0.777298 H\n0.377450 0.719791 0.722702 H\n0.203568 0.585746 0.412500 H\n0.703568 0.414254 0.087500 H\n0.796432 0.414254 0.587500 H\n0.296432 0.585746 0.912500 H\n0.816758 0.886568 0.607017 H\n0.316758 0.113432 0.892983 H\n0.183242 0.113432 0.392983 H\n0.683242 0.886568 0.107017 H\n0.122550 0.719791 0.222702 H\n0.622550 0.280209 0.277298 H\n0.653119 0.746459 0.461192 S\n0.153119 0.253541 0.038808 S\n0.346881 0.253541 0.538808 S\n0.846881 0.746459 0.961192 S\n0.509088 0.668591 0.591767 O\n0.754173 0.924417 0.993492 O\n0.245827 0.075583 0.006508 O\n0.745827 0.924417 0.493492 O\n0.297065 0.720411 0.825914 O\n0.797065 0.279589 0.674086 O\n0.702935 0.279589 0.174086 O\n0.202935 0.720411 0.325914 O\n0.490912 0.331409 0.408233 O\n0.990912 0.668591 0.091767 O\n0.805323 0.611838 0.464639 O\n0.305323 0.388162 0.035361 O\n0.194677 0.388162 0.535361 O\n0.694677 0.611838 0.964639 O\n0.566679 0.824621 0.288793 O\n0.066679 0.175379 0.211207 O\n0.433321 0.175379 0.711207 O\n0.933321 0.824621 0.788793 O\n0.254173 0.075583 0.506508 O\n0.009088 0.331409 0.908233 O\n",
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{
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"created_at": "2022-09-04T14:42:39.312398Z",
"structure_string": "Li8 U8 F40\n1.0\n-7.489451 7.489451 3.312306\n7.489451 -7.489451 3.312306\n7.489451 7.489451 -3.312306\nLi U F\n8 8 40\ndirect\n0.689023 0.175008 0.653426 Li\n0.285597 0.439023 0.014015 Li\n0.425008 0.271582 0.985985 Li\n0.521582 0.035597 0.346574 Li\n0.560977 0.574992 0.846574 Li\n0.964403 0.310977 0.485985 Li\n0.824992 0.478418 0.514015 Li\n0.728418 0.714403 0.153426 Li\n0.323180 0.691511 0.756445 U\n0.816735 0.073180 0.131670 U\n0.941511 0.685066 0.868330 U\n0.935066 0.566735 0.243555 U\n0.926820 0.058489 0.743555 U\n0.433265 0.676820 0.368330 U\n0.308489 0.064934 0.631670 U\n0.314934 0.183265 0.256445 U\n0.944375 0.780951 0.233862 F\n0.960513 0.694375 0.663424 F\n0.030951 0.297089 0.336576 F\n0.547089 0.710513 0.766138 F\n0.305625 0.969049 0.266138 F\n0.289487 0.055625 0.836576 F\n0.219049 0.452911 0.163424 F\n0.702911 0.039487 0.733862 F\n0.697459 0.831448 0.284378 F\n0.663081 0.447459 0.366011 F\n0.081448 0.297070 0.633989 F\n0.547070 0.413081 0.715622 F\n0.552541 0.918552 0.215622 F\n0.586919 0.302541 0.133989 F\n0.168552 0.452930 0.866011 F\n0.702930 0.336919 0.784378 F\n0.015657 0.056589 0.176297 F\n0.089360 0.765657 0.459068 F\n0.306589 0.630292 0.540932 F\n0.880292 0.839360 0.823703 F\n0.234343 0.693411 0.323703 F\n0.160640 0.984343 0.040932 F\n0.943411 0.119708 0.959068 F\n0.369708 0.910640 0.676297 F\n0.391810 0.440640 0.362647 F\n0.279163 0.141810 0.451170 F\n0.690640 0.827993 0.548830 F\n0.077993 0.029163 0.637353 F\n0.858190 0.309360 0.137353 F\n0.970837 0.608190 0.048830 F\n0.559360 0.922007 0.951170 F\n0.172007 0.720837 0.862647 F\n0.437144 0.402275 0.131828 F\n0.555316 0.187144 0.534869 F\n0.652275 0.020447 0.465131 F\n0.270447 0.305316 0.868172 F\n0.812856 0.347725 0.368172 F\n0.694684 0.562856 0.965131 F\n0.597725 0.729553 0.034869 F\n0.979553 0.444684 0.631828 F\n",
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{
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"structure_string": "Sr2 Ru1 O4\n1.0\n-1.951746 1.951746 6.450974\n1.951746 -1.951746 6.450974\n1.951746 1.951746 -6.450974\nSr Ru O\n2 1 4\ndirect\n0.352579 0.352579 0.000000 Sr\n0.647421 0.647421 0.000000 Sr\n0.000000 0.000000 0.000000 Ru\n0.837101 0.837101 0.000000 O\n0.162899 0.162899 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Li4 Cu6 P8 O28\n1.0\n5.297790 0.000000 0.000000\n-1.984873 5.936510 0.000000\n-1.683220 -1.443753 16.291126\nLi Cu P O\n4 6 8 28\ndirect\n0.963151 0.233860 0.015014 Li\n0.527119 0.724589 0.878806 Li\n0.472881 0.275411 0.121194 Li\n0.036849 0.766140 0.984986 Li\n0.233329 0.279101 0.413746 Cu\n0.125337 0.631777 0.176466 Cu\n0.418937 0.970375 0.667005 Cu\n0.581063 0.029625 0.332995 Cu\n0.874663 0.368223 0.823534 Cu\n0.766671 0.720899 0.586254 Cu\n0.000745 0.093134 0.200241 P\n0.311001 0.429924 0.682619 P\n0.397023 0.242553 0.930252 P\n0.152828 0.769067 0.453330 P\n0.847172 0.230933 0.546670 P\n0.602977 0.757447 0.069748 P\n0.688999 0.570076 0.317381 P\n0.999255 0.906866 0.799759 P\n0.803340 0.041587 0.804105 O\n0.704230 0.309589 0.930040 O\n0.489047 0.285747 0.706478 O\n0.129353 0.313726 0.158978 O\n0.490484 0.668592 0.663760 O\n0.293041 0.593041 0.448924 O\n0.278972 0.029431 0.858590 O\n0.921081 0.124043 0.285392 O\n0.311769 0.984281 0.413816 O\n0.297224 0.138180 0.008250 O\n0.142711 0.316218 0.596124 O\n0.129794 0.459649 0.743986 O\n0.895504 0.166847 0.459476 O\n0.713807 0.568644 0.091436 O\n0.286193 0.431356 0.908564 O\n0.104496 0.833153 0.540524 O\n0.870206 0.540351 0.256014 O\n0.857289 0.683782 0.403876 O\n0.702776 0.861820 0.991750 O\n0.688231 0.015719 0.586184 O\n0.078919 0.875957 0.714608 O\n0.721028 0.970569 0.141410 O\n0.706959 0.406959 0.551076 O\n0.509516 0.331408 0.336240 O\n0.870647 0.686274 0.841022 O\n0.510953 0.714253 0.293522 O\n0.295770 0.690411 0.069960 O\n0.196660 0.958413 0.195895 O\n",
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{
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