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{
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{
"id": "mp-1201354",
"created_at": "2022-09-04T14:45:42.759215Z",
"structure_string": "Pr4 Br20 N8\n1.0\n9.087366 0.000000 0.000000\n0.000000 9.369238 0.000000\n0.000000 0.000000 14.639361\nPr Br N\n4 20 8\ndirect\n0.250000 0.021238 0.534271 Pr\n0.250000 0.478762 0.034271 Pr\n0.750000 0.978762 0.465729 Pr\n0.750000 0.521238 0.965729 Pr\n0.250000 0.034523 0.205056 Br\n0.250000 0.465477 0.705056 Br\n0.750000 0.965477 0.794944 Br\n0.750000 0.534523 0.294944 Br\n0.250000 0.860985 0.691664 Br\n0.250000 0.639015 0.191664 Br\n0.750000 0.139015 0.308336 Br\n0.750000 0.360985 0.808336 Br\n0.549725 0.114109 0.600769 Br\n0.950275 0.385891 0.100769 Br\n0.049725 0.885891 0.399231 Br\n0.450275 0.614109 0.899231 Br\n0.450275 0.885891 0.399231 Br\n0.049725 0.614109 0.899231 Br\n0.950275 0.114109 0.600769 Br\n0.549725 0.385891 0.100769 Br\n0.250000 0.332897 0.480884 Br\n0.250000 0.167103 0.980884 Br\n0.750000 0.667103 0.519116 Br\n0.750000 0.832897 0.019116 Br\n0.092383 0.426529 0.625738 N\n0.407617 0.073471 0.125738 N\n0.592383 0.573471 0.374262 N\n0.907617 0.926529 0.874262 N\n0.907617 0.573471 0.374262 N\n0.592383 0.926529 0.874262 N\n0.407617 0.426529 0.625738 N\n0.092383 0.073471 0.125738 N\n",
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{
"id": "mp-1385807",
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"structure_string": "Ca3 Fe2 N4\n1.0\n-2.428748 2.960511 5.111984\n2.428748 -2.960511 5.111984\n2.428748 2.960511 -5.111984\nCa Fe N\n3 2 4\ndirect\n0.837173 0.808643 0.028530 Ca\n0.219886 0.191357 0.028530 Ca\n0.805214 0.500000 0.305214 Ca\n0.617920 0.114256 0.503663 Fe\n0.389407 0.885744 0.503663 Fe\n0.735279 0.279870 0.455409 N\n0.175539 0.720130 0.455409 N\n0.283149 0.000000 0.283149 N\n0.738940 0.000000 0.738940 N\n",
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"formula_full": "Ca3 Fe2 N4",
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"updated_at": "2021-11-28T01:37:19.906000Z",
"spacegroup": 44
},
{
"id": "mp-1191192",
"created_at": "2022-09-04T14:45:42.770976Z",
"structure_string": "Sm8 Ge14\n1.0\n2.984968 -6.959184 0.000000\n2.984968 6.959184 0.000000\n0.000000 0.000000 11.953028\nSm Ge\n8 14\ndirect\n0.491882 0.982559 0.380185 Sm\n0.982559 0.491882 0.619815 Sm\n0.508118 0.017441 0.880185 Sm\n0.017441 0.508118 0.119815 Sm\n0.995674 0.004326 0.250000 Sm\n0.004326 0.995674 0.750000 Sm\n0.486640 0.486640 0.500000 Sm\n0.513360 0.513360 0.000000 Sm\n0.929043 0.106734 0.989149 Ge\n0.106734 0.929043 0.010851 Ge\n0.070957 0.893266 0.489149 Ge\n0.893266 0.070957 0.510851 Ge\n0.574179 0.918994 0.128289 Ge\n0.918994 0.574179 0.871711 Ge\n0.425821 0.081006 0.628289 Ge\n0.081006 0.425821 0.371711 Ge\n0.474490 0.180131 0.163060 Ge\n0.180131 0.474490 0.836940 Ge\n0.525510 0.819869 0.663060 Ge\n0.819869 0.525510 0.336940 Ge\n0.439141 0.560859 0.250000 Ge\n0.560859 0.439141 0.750000 Ge\n",
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"formula_full": "Sm8 Ge14",
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},
{
"id": "mp-1045947",
"created_at": "2022-09-04T14:45:42.820643Z",
"structure_string": "Ca4 Ta4 Ti2 O16\n1.0\n3.176775 9.398866 0.000000\n-3.176775 9.398866 0.000000\n0.000000 0.128838 5.468050\nCa Ta Ti O\n4 4 2 16\ndirect\n0.886700 0.526775 0.755469 Ca\n0.473225 0.113300 0.744531 Ca\n0.113300 0.473225 0.244531 Ca\n0.526775 0.886700 0.255469 Ca\n0.035366 0.742812 0.761021 Ta\n0.257188 0.964634 0.738978 Ta\n0.964634 0.257188 0.238978 Ta\n0.742812 0.035366 0.261022 Ta\n0.615756 0.384244 0.750000 Ti\n0.384244 0.615756 0.250000 Ti\n0.067930 0.794187 0.098313 O\n0.205813 0.932070 0.401687 O\n0.932070 0.205813 0.901687 O\n0.794187 0.067930 0.598313 O\n0.298368 0.590775 0.582851 O\n0.409225 0.701632 0.917149 O\n0.701632 0.409225 0.417149 O\n0.590775 0.298368 0.082851 O\n0.880767 0.760275 0.494244 O\n0.239725 0.119233 0.005756 O\n0.470617 0.160190 0.339566 O\n0.839810 0.529383 0.160434 O\n0.529383 0.839810 0.660434 O\n0.160190 0.470617 0.839566 O\n0.760275 0.880767 0.994244 O\n0.119233 0.239725 0.505756 O\n",
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],
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"density": 6.28467339657284,
"density_atomic": 0.07962491119188918,
"volume": 326.5309764345261,
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"formula_full": "Ca4 Ta4 Ti2 O16",
"formula_reduced": "Ca2Ta2TiO8",
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"energy": -234.89366597,
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{
"id": "mp-758026",
"created_at": "2022-09-04T14:45:42.777861Z",
"structure_string": "Li8 Si8 Bi4 O26\n1.0\n-7.100954 0.000000 0.000000\n1.701513 8.963015 0.000000\n-0.086186 -4.041201 -9.433346\nLi Si Bi O\n8 8 4 26\ndirect\n0.192061 0.829697 0.018979 Li\n0.565688 0.874314 0.022332 Li\n0.556615 0.886160 0.400983 Li\n0.141846 0.920539 0.422722 Li\n0.858154 0.079461 0.577278 Li\n0.443385 0.113840 0.599017 Li\n0.434312 0.125686 0.977668 Li\n0.807939 0.170303 0.981021 Li\n0.289475 0.650408 0.184978 Si\n0.694525 0.331684 0.283597 Si\n0.353401 0.103824 0.279236 Si\n0.898422 0.031053 0.261138 Si\n0.101578 0.968947 0.738862 Si\n0.646599 0.896176 0.720764 Si\n0.305475 0.668316 0.716403 Si\n0.710525 0.349592 0.815022 Si\n0.797890 0.658897 0.131740 Bi\n0.165571 0.441153 0.351592 Bi\n0.834429 0.558847 0.648408 Bi\n0.202110 0.341103 0.868260 Bi\n0.847676 0.893015 0.099221 O\n0.215249 0.448821 0.105069 O\n0.500635 0.718093 0.146304 O\n0.127525 0.742659 0.158488 O\n0.713545 0.342889 0.132958 O\n0.392505 0.018050 0.115533 O\n0.859074 0.943026 0.371842 O\n0.392383 0.031521 0.392961 O\n0.295665 0.679510 0.357534 O\n0.832912 0.493476 0.410129 O\n0.124980 0.134430 0.288708 O\n0.467815 0.306503 0.334123 O\n0.779538 0.177385 0.289816 O\n0.220462 0.822615 0.710184 O\n0.532185 0.693497 0.665877 O\n0.875020 0.865570 0.711292 O\n0.167088 0.506524 0.589871 O\n0.704335 0.320490 0.642466 O\n0.607617 0.968479 0.607039 O\n0.140926 0.056974 0.628158 O\n0.607495 0.981950 0.884467 O\n0.286455 0.657111 0.867042 O\n0.872475 0.257341 0.841512 O\n0.499365 0.281907 0.853696 O\n0.784751 0.551179 0.894931 O\n0.152324 0.106985 0.900779 O\n",
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],
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"formula_full": "Li8 Si8 Bi4 O26",
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{
"id": "mp-22186",
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"structure_string": "In6 Ge2 Pt1 O9\n1.0\n0.000000 5.120409 5.120409\n5.120409 0.000000 5.120409\n5.120409 5.120409 0.000000\nIn Ge Pt O\n6 2 1 9\ndirect\n0.260880 0.260880 0.739120 In\n0.739120 0.260880 0.739120 In\n0.260880 0.739120 0.260880 In\n0.739120 0.739120 0.260880 In\n0.260880 0.739120 0.739120 In\n0.739120 0.260880 0.260880 In\n0.250000 0.250000 0.250000 Ge\n0.750000 0.750000 0.750000 Ge\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 O\n0.649635 0.051095 0.649635 O\n0.350365 0.350365 0.350365 O\n0.948905 0.350365 0.350365 O\n0.350365 0.350365 0.948905 O\n0.350365 0.948905 0.350365 O\n0.649635 0.649635 0.051095 O\n0.649635 0.649635 0.649635 O\n0.051095 0.649635 0.649635 O\n",
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{
"id": "mp-1101481",
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"structure_string": "Na8 Mn16 O32\n1.0\n6.034388 0.000000 0.000000\n0.000000 9.908245 0.000000\n-0.000000 0.000000 9.822112\nNa Mn O\n8 16 32\ndirect\n0.124790 0.855130 0.249994 Na\n0.124790 0.644870 0.749994 Na\n0.375210 0.355130 0.249994 Na\n0.375210 0.144870 0.749994 Na\n0.624790 0.855130 0.250006 Na\n0.624790 0.644870 0.750006 Na\n0.875210 0.144870 0.750006 Na\n0.875210 0.355130 0.250006 Na\n0.123386 0.387339 0.927995 Mn\n0.123386 0.112661 0.427995 Mn\n0.123389 0.387319 0.572035 Mn\n0.123389 0.112681 0.072035 Mn\n0.376613 0.887339 0.927995 Mn\n0.376611 0.612681 0.072035 Mn\n0.376613 0.612661 0.427995 Mn\n0.376611 0.887319 0.572035 Mn\n0.623387 0.112661 0.072005 Mn\n0.623389 0.112681 0.427965 Mn\n0.623387 0.387339 0.572005 Mn\n0.623389 0.387319 0.927965 Mn\n0.876613 0.612661 0.072005 Mn\n0.876611 0.612681 0.427965 Mn\n0.876613 0.887339 0.572005 Mn\n0.876611 0.887319 0.927965 Mn\n0.124706 0.015819 0.604052 O\n0.125165 0.015815 0.895966 O\n0.125165 0.484185 0.395966 O\n0.124706 0.484181 0.104052 O\n0.124642 0.183529 0.250036 O\n0.124642 0.316471 0.750036 O\n0.131920 0.749995 0.500060 O\n0.131920 0.750005 0.000060 O\n0.368080 0.249995 0.500060 O\n0.368080 0.250005 0.000060 O\n0.375358 0.683529 0.250036 O\n0.375358 0.816471 0.750036 O\n0.375294 0.984181 0.104052 O\n0.375294 0.515819 0.604052 O\n0.374835 0.515815 0.895966 O\n0.374835 0.984185 0.395966 O\n0.625165 0.015815 0.604034 O\n0.624706 0.015819 0.895948 O\n0.625165 0.484185 0.104034 O\n0.624706 0.484181 0.395948 O\n0.624642 0.183529 0.249964 O\n0.624642 0.316471 0.749964 O\n0.631920 0.749995 0.999940 O\n0.631920 0.750005 0.499940 O\n0.868080 0.250005 0.499940 O\n0.868080 0.249995 0.999940 O\n0.875358 0.683529 0.249964 O\n0.875358 0.816471 0.749964 O\n0.874835 0.515815 0.604034 O\n0.875294 0.515819 0.895948 O\n0.874835 0.984185 0.104034 O\n0.875294 0.984181 0.395948 O\n",
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"formula_full": "Na8 Mn16 O32",
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{
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"structure_string": "Lu6 Nb2 O14\n1.0\n3.666950 -7.126782 0.000000\n3.666950 7.126782 0.000000\n0.000000 0.000000 5.253382\nLu Nb O\n6 2 14\ndirect\n0.000000 0.500000 0.000000 Lu\n0.500000 0.000000 0.000000 Lu\n0.622222 0.377778 0.470395 Lu\n0.122222 0.877778 0.529605 Lu\n0.877778 0.122222 0.470395 Lu\n0.377778 0.622222 0.529605 Lu\n0.750000 0.750000 0.000000 Nb\n0.250000 0.250000 0.000000 Nb\n0.750000 0.250000 0.240916 O\n0.837904 0.590113 0.760244 O\n0.250000 0.750000 0.759084 O\n0.985959 0.014041 0.217160 O\n0.337904 0.090113 0.239756 O\n0.409887 0.162096 0.760244 O\n0.090113 0.337904 0.760244 O\n0.514041 0.485959 0.217160 O\n0.485959 0.514041 0.782840 O\n0.909887 0.662096 0.239756 O\n0.662096 0.909887 0.760244 O\n0.590113 0.837904 0.239756 O\n0.014041 0.985959 0.782840 O\n0.162096 0.409887 0.239756 O\n",
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{
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"structure_string": "Ca1 La1 Cr1 Bi1 O6\n1.0\n0.000000 -4.128089 -4.128089\n4.128089 0.000000 -4.128089\n4.128089 -4.128089 -0.000000\nCa La Cr Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Bi\n0.739184 0.260816 0.260816 O\n0.260816 0.739184 0.739184 O\n0.739184 0.260816 0.739184 O\n0.260816 0.739184 0.260816 O\n0.739184 0.739184 0.260816 O\n0.260816 0.260816 0.739184 O\n",
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