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{
"id": "mp-1097047",
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"structure_string": "Fe4 Cu8 B4 O20\n1.0\n3.145458 0.000000 0.000000\n1.424825 9.641995 0.000000\n0.097880 0.107982 12.148340\nFe Cu B O\n4 8 4 20\ndirect\n0.938680 0.235042 0.883358 Fe\n0.083998 0.275922 0.379435 Fe\n0.056162 0.765869 0.116439 Fe\n0.009471 0.994208 0.503535 Fe\n0.934123 0.725999 0.618786 Cu\n0.996374 0.500789 0.999519 Cu\n0.549985 0.509413 0.219989 Cu\n0.485141 0.995023 0.723258 Cu\n0.434035 0.489736 0.777136 Cu\n0.524675 0.005386 0.278678 Cu\n0.498625 0.999925 0.000377 Cu\n0.493116 0.501755 0.501657 Cu\n0.037796 0.237004 0.134861 B\n0.947104 0.264986 0.634207 B\n0.961469 0.763675 0.863787 B\n0.054819 0.734052 0.366088 B\n0.489867 0.099836 0.856816 O\n0.518600 0.400764 0.354713 O\n0.507035 0.900626 0.144681 O\n0.437242 0.591642 0.644711 O\n0.049386 0.160583 0.039845 O\n0.928328 0.338866 0.535934 O\n0.946936 0.840221 0.960146 O\n0.053757 0.658030 0.462242 O\n0.960067 0.380708 0.131245 O\n0.040176 0.122068 0.632519 O\n0.045208 0.619933 0.869418 O\n0.979140 0.878218 0.367447 O\n0.611544 0.630262 0.088052 O\n0.550416 0.898577 0.577328 O\n0.387784 0.370658 0.912511 O\n0.492262 0.109172 0.422254 O\n0.122525 0.669411 0.265673 O\n0.900904 0.828017 0.762858 O\n0.877281 0.330851 0.733609 O\n0.095969 0.172770 0.236887 O\n",
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{
"id": "mp-1045868",
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"structure_string": "Cu10 O14\n1.0\n1.458446 -4.914852 0.000000\n1.458446 4.914852 0.000000\n0.000000 0.000000 17.879397\nCu O\n10 14\ndirect\n0.732623 0.267377 0.574611 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.267377 0.732623 0.425389 Cu\n0.267377 0.732623 0.074611 Cu\n0.732623 0.267377 0.925389 Cu\n0.531961 0.468039 0.155187 Cu\n0.468039 0.531961 0.844813 Cu\n0.468039 0.531961 0.655187 Cu\n0.531961 0.468039 0.344813 Cu\n0.358706 0.641294 0.977020 O\n0.641294 0.358706 0.022980 O\n0.641294 0.358706 0.477020 O\n0.358706 0.641294 0.522980 O\n0.841790 0.158210 0.841402 O\n0.158210 0.841790 0.158598 O\n0.158210 0.841790 0.341402 O\n0.841790 0.158210 0.658598 O\n0.082901 0.917099 0.898907 O\n0.917099 0.082901 0.101093 O\n0.917099 0.082901 0.398907 O\n0.082901 0.917099 0.601093 O\n0.546560 0.453440 0.750000 O\n0.453440 0.546560 0.250000 O\n",
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"formula_full": "Cu10 O14",
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},
{
"id": "mp-723973",
"created_at": "2022-09-04T14:44:53.464514Z",
"structure_string": "Sc4 Se6\n1.0\n6.658716 0.000000 0.000000\n-1.157042 6.591017 0.000000\n-1.149315 -3.517864 5.576170\nSc Se\n4 6\ndirect\n0.000381 0.991072 0.001896 Sc\n0.499958 0.512437 0.829340 Sc\n0.500858 0.494373 0.168888 Sc\n0.000396 0.006982 0.663959 Sc\n0.752616 0.753657 0.240945 Se\n0.748602 0.747233 0.591664 Se\n0.751681 0.746013 0.918767 Se\n0.249971 0.231610 0.763404 Se\n0.251858 0.270620 0.068999 Se\n0.250870 0.252056 0.415986 Se\n",
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"formula_full": "Sc4 Se6",
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"spacegroup": 1
},
{
"id": "mp-756710",
"created_at": "2022-09-04T14:44:52.904074Z",
"structure_string": "Cr3 Fe2 O8\n1.0\n0.000000 4.228002 4.228002\n4.228002 0.000000 4.228002\n4.199703 4.199703 0.028299\nCr Fe O\n3 2 8\ndirect\n0.622114 0.138710 0.617062 Cr\n0.138710 0.622114 0.617062 Cr\n0.622114 0.622114 0.617062 Cr\n0.001829 0.001829 0.994513 Fe\n0.621917 0.621917 0.134247 Fe\n0.833288 0.383567 0.399577 O\n0.383567 0.383567 0.399577 O\n0.383567 0.833288 0.399577 O\n0.391559 0.391559 0.825322 O\n0.867717 0.867717 0.396848 O\n0.867768 0.398079 0.866384 O\n0.398079 0.867768 0.866384 O\n0.867768 0.867768 0.866384 O\n",
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"formula_full": "Cr3 Fe2 O8",
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"energy": -110.50084074,
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"spacegroup": 160
},
{
"id": "mp-626287",
"created_at": "2022-09-04T14:44:52.909086Z",
"structure_string": "Sr2 H32 O20\n1.0\n4.708193 4.465946 0.000000\n-4.708193 4.465946 0.000000\n0.000000 0.218061 11.715578\nSr H O\n2 32 20\ndirect\n0.973356 0.997285 0.743078 Sr\n0.997285 0.973356 0.243078 Sr\n0.417910 0.925590 0.639406 H\n0.269971 0.838170 0.545401 H\n0.620101 0.265979 0.649603 H\n0.701438 0.148307 0.540882 H\n0.071653 0.395237 0.587692 H\n0.287616 0.402990 0.651793 H\n0.957869 0.625268 0.641004 H\n0.686560 0.590086 0.652623 H\n0.395237 0.071653 0.087692 H\n0.402990 0.287616 0.151793 H\n0.590086 0.686560 0.152623 H\n0.625268 0.957869 0.141004 H\n0.265979 0.620101 0.149603 H\n0.148307 0.701438 0.040882 H\n0.925590 0.417910 0.139406 H\n0.838170 0.269971 0.045401 H\n0.615380 0.052513 0.374741 H\n0.625371 0.292913 0.344910 H\n0.365203 0.734500 0.358412 H\n0.321122 0.979466 0.388253 H\n0.692542 0.636397 0.355139 H\n0.819287 0.705358 0.469028 H\n0.083359 0.345931 0.401637 H\n0.302527 0.368602 0.338080 H\n0.636397 0.692542 0.855139 H\n0.705358 0.819287 0.969028 H\n0.345931 0.083359 0.901637 H\n0.368602 0.302527 0.838080 H\n0.979466 0.321122 0.888253 H\n0.734500 0.365203 0.858412 H\n0.052513 0.615380 0.874741 H\n0.292913 0.625371 0.844910 H\n0.534730 0.473491 0.680610 O\n0.473491 0.534730 0.180610 O\n0.478762 0.522890 0.307424 O\n0.522890 0.478762 0.807424 O\n0.277570 0.866171 0.628370 O\n0.681240 0.129468 0.624012 O\n0.137385 0.351666 0.657504 O\n0.833881 0.695814 0.620482 O\n0.351666 0.137385 0.157504 O\n0.695814 0.833881 0.120482 O\n0.129468 0.681240 0.124012 O\n0.866171 0.277570 0.128370 O\n0.703988 0.178227 0.378823 O\n0.269650 0.835753 0.394952 O\n0.815336 0.720777 0.384119 O\n0.186005 0.262341 0.365152 O\n0.720777 0.815336 0.884119 O\n0.262341 0.186005 0.865152 O\n0.835753 0.269650 0.894952 O\n0.178227 0.703988 0.878823 O\n",
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"elements": [
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],
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"density": 1.7778510282067879,
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"volume": 492.6760380226566,
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"formula_full": "Sr2 H32 O20",
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"formula_anonymous": "AB10C16",
"energy": -283.27550957,
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"spacegroup": 9
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{
"id": "mp-1213717",
"created_at": "2022-09-04T14:44:52.914055Z",
"structure_string": "Cs8 Sb4 F20\n1.0\n6.701700 0.000000 0.000000\n0.000000 8.504600 0.000000\n0.000000 0.000000 13.056831\nCs Sb F\n8 4 20\ndirect\n0.250000 0.001372 0.222926 Cs\n0.750000 0.998628 0.777074 Cs\n0.750000 0.498628 0.722926 Cs\n0.250000 0.501372 0.277074 Cs\n0.250000 0.659289 0.919368 Cs\n0.750000 0.340711 0.080632 Cs\n0.750000 0.840711 0.419368 Cs\n0.250000 0.159289 0.580632 Cs\n0.250000 0.672462 0.564056 Sb\n0.750000 0.327538 0.435944 Sb\n0.750000 0.827538 0.064056 Sb\n0.250000 0.172462 0.935944 Sb\n0.250000 0.815529 0.414397 F\n0.750000 0.184471 0.585603 F\n0.750000 0.684471 0.914397 F\n0.250000 0.315529 0.085603 F\n0.023894 0.816578 0.624830 F\n0.976106 0.183422 0.375170 F\n0.976106 0.683422 0.124830 F\n0.523894 0.183422 0.375170 F\n0.023894 0.316578 0.875170 F\n0.476106 0.816578 0.624830 F\n0.476106 0.316578 0.875170 F\n0.523894 0.683422 0.124830 F\n0.000000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.500000 F\n0.500000 0.000000 0.000000 F\n0.250000 0.538560 0.700068 F\n0.750000 0.461440 0.299932 F\n0.750000 0.961440 0.200068 F\n0.250000 0.038560 0.799932 F\n",
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"formula_full": "Cs8 Sb4 F20",
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{
"id": "mp-1221778",
"created_at": "2022-09-04T14:44:52.945162Z",
"structure_string": "Mn1 V2 P2 H8 O14\n1.0\n6.331096 0.000000 0.000000\n0.000000 6.331096 0.000000\n3.165548 3.165548 6.877148\nMn V P H O\n1 2 2 8 14\ndirect\n0.000000 0.000000 0.000000 Mn\n0.274323 0.274323 0.451354 V\n0.725677 0.725677 0.548646 V\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.272934 0.401964 0.883593 H\n0.843472 0.714442 0.883593 H\n0.714442 0.272934 0.883593 H\n0.401964 0.843472 0.883593 H\n0.727066 0.598036 0.116407 H\n0.156528 0.285558 0.116407 H\n0.285558 0.727066 0.116407 H\n0.598036 0.156528 0.116407 H\n0.282529 0.619701 0.367851 O\n0.349620 0.012448 0.367851 O\n0.012448 0.282529 0.367851 O\n0.619701 0.349620 0.367851 O\n0.717471 0.380299 0.632149 O\n0.650380 0.987552 0.632149 O\n0.987552 0.717471 0.632149 O\n0.380299 0.650380 0.632149 O\n0.154703 0.154703 0.690594 O\n0.845297 0.845297 0.309406 O\n0.231698 0.254372 0.000000 O\n0.768302 0.745628 0.000000 O\n0.745628 0.231698 0.000000 O\n0.254372 0.768302 0.000000 O\n",
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"formula_full": "Mn1 V2 P2 H8 O14",
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{
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"created_at": "2022-09-04T14:44:52.952380Z",
"structure_string": "Ce6 Mn1 Sb15\n1.0\n9.689727 7.811959 0.000000\n-9.689727 7.811959 0.000000\n0.000000 1.207960 4.173853\nCe Mn Sb\n6 1 15\ndirect\n0.324990 0.678700 0.920088 Ce\n0.678700 0.324990 0.920088 Ce\n0.270999 0.009049 0.784444 Ce\n0.725836 0.989863 0.068248 Ce\n0.989863 0.725836 0.068248 Ce\n0.009049 0.270999 0.784444 Ce\n0.277174 0.277174 0.648401 Mn\n0.162103 0.162103 0.261315 Sb\n0.843589 0.843589 0.589093 Sb\n0.479963 0.245573 0.558201 Sb\n0.535790 0.748927 0.279004 Sb\n0.748927 0.535790 0.279004 Sb\n0.245573 0.479963 0.558201 Sb\n0.400249 0.400249 0.023555 Sb\n0.596848 0.596848 0.823589 Sb\n0.512620 0.915166 0.708047 Sb\n0.488663 0.078450 0.138158 Sb\n0.078450 0.488663 0.138158 Sb\n0.915166 0.512620 0.708047 Sb\n0.196795 0.801453 0.424557 Sb\n0.801453 0.196795 0.424557 Sb\n0.992299 0.992299 0.964752 Sb\n",
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{
"id": "mp-1219950",
"created_at": "2022-09-04T14:44:53.257332Z",
"structure_string": "Pr6 Ni3 Sn14\n1.0\n4.585308 0.000000 0.000000\n0.000000 4.594830 0.000000\n0.000000 0.000000 27.693889\nPr Ni Sn\n6 3 14\ndirect\n0.000000 0.000000 0.814869 Pr\n0.000000 0.500000 0.314712 Pr\n0.000000 0.500000 0.685249 Pr\n0.000000 0.000000 0.185430 Pr\n0.500000 0.500000 0.000025 Pr\n0.500000 0.000000 0.497987 Pr\n0.500000 0.500000 0.129030 Ni\n0.500000 0.500000 0.871565 Ni\n0.500000 0.000000 0.371003 Ni\n0.000000 0.000000 0.593112 Sn\n0.000000 0.500000 0.089955 Sn\n0.000000 0.500000 0.910213 Sn\n0.000000 0.000000 0.409797 Sn\n0.500000 0.000000 0.910173 Sn\n0.500000 0.500000 0.409822 Sn\n0.500000 0.500000 0.593650 Sn\n0.500000 0.000000 0.089829 Sn\n0.500000 0.000000 0.713428 Sn\n0.500000 0.500000 0.218887 Sn\n0.500000 0.500000 0.781091 Sn\n0.500000 0.000000 0.281240 Sn\n0.000000 0.000000 0.000108 Sn\n0.000000 0.500000 0.500424 Sn\n",
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