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{
"id": "mp-1519963",
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"structure_string": "Ba4 Sr4 Ca4 W4 O24\n1.0\n8.509035 0.000000 0.000000\n0.000000 8.577585 0.000000\n0.000000 0.000000 8.540447\nBa Sr Ca W O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.744855 0.749791 0.745350 Sr\n0.255145 0.250209 0.745350 Sr\n0.255145 0.749791 0.254650 Sr\n0.744855 0.250209 0.254650 Sr\n-0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.257781 0.251322 0.247212 W\n0.742219 0.748678 0.247212 W\n0.742219 0.251322 0.752788 W\n0.257781 0.748678 0.752788 W\n0.032949 0.205949 0.272820 O\n0.967051 0.794051 0.272820 O\n0.967051 0.205949 0.727180 O\n0.032949 0.794051 0.727180 O\n0.305834 0.030802 0.197506 O\n0.305834 0.969198 0.802494 O\n0.694166 0.969198 0.197506 O\n0.694166 0.030802 0.802494 O\n0.220350 0.285729 0.025758 O\n0.779650 0.285729 0.974242 O\n0.220350 0.714271 0.974242 O\n0.779650 0.714271 0.025758 O\n0.472262 0.319761 0.208576 O\n0.527738 0.680239 0.208576 O\n0.527738 0.319761 0.791424 O\n0.472262 0.680239 0.791424 O\n0.203503 0.466696 0.311638 O\n0.203503 0.533304 0.688362 O\n0.796497 0.533304 0.311638 O\n0.796497 0.466696 0.688362 O\n0.308235 0.197715 0.466163 O\n0.691765 0.197715 0.533837 O\n0.308235 0.802285 0.533837 O\n0.691765 0.802285 0.466163 O\n",
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{
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"structure_string": "Na8 Zr4 Si24 O60\n1.0\n7.147761 -7.360792 0.000000\n7.147761 7.360792 0.000000\n0.000000 0.000000 14.568128\nNa Zr Si O\n8 4 24 60\ndirect\n0.989092 0.510908 0.750000 Na\n0.510908 0.989092 0.250000 Na\n0.010908 0.489092 0.250000 Na\n0.489092 0.010908 0.750000 Na\n0.247572 0.752428 0.484760 Na\n0.752428 0.247572 0.515240 Na\n0.252428 0.747572 0.984760 Na\n0.747572 0.252428 0.015240 Na\n0.000000 0.500000 0.500000 Zr\n0.500000 0.000000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.500000 0.000000 0.000000 Zr\n0.992343 0.229861 0.661890 Si\n0.229861 0.992343 0.338110 Si\n0.729861 0.492343 0.161890 Si\n0.492343 0.729861 0.838110 Si\n0.007657 0.770139 0.338110 Si\n0.770139 0.007657 0.661890 Si\n0.270139 0.507657 0.838110 Si\n0.507657 0.270139 0.161890 Si\n0.708694 0.509724 0.376863 Si\n0.509724 0.708694 0.623137 Si\n0.009724 0.208694 0.876863 Si\n0.208694 0.009724 0.123137 Si\n0.291306 0.490276 0.623137 Si\n0.490276 0.291306 0.376863 Si\n0.990276 0.791306 0.123137 Si\n0.791306 0.990276 0.876863 Si\n0.813989 0.715914 0.641688 Si\n0.715914 0.813989 0.358312 Si\n0.215914 0.313989 0.141688 Si\n0.313989 0.215914 0.858312 Si\n0.186011 0.284086 0.358312 Si\n0.284086 0.186011 0.641688 Si\n0.784086 0.686011 0.858312 Si\n0.686011 0.784086 0.141688 Si\n0.664308 0.682394 0.608328 O\n0.682394 0.664308 0.391672 O\n0.182394 0.164308 0.108328 O\n0.164308 0.182394 0.891672 O\n0.335692 0.317606 0.391672 O\n0.317606 0.335692 0.608328 O\n0.817606 0.835692 0.891672 O\n0.835692 0.817606 0.108328 O\n0.991033 0.269350 0.771726 O\n0.269350 0.991033 0.228274 O\n0.769350 0.491033 0.271726 O\n0.491033 0.769350 0.728274 O\n0.008967 0.730650 0.228274 O\n0.730650 0.008967 0.771726 O\n0.230650 0.508967 0.728274 O\n0.508967 0.230650 0.271726 O\n0.829346 0.670654 0.750000 O\n0.670654 0.829346 0.250000 O\n0.170654 0.329346 0.250000 O\n0.329346 0.170654 0.750000 O\n0.921398 0.638602 0.586109 O\n0.638602 0.921398 0.413891 O\n0.138602 0.421398 0.086109 O\n0.421398 0.138602 0.913891 O\n0.078602 0.361398 0.413891 O\n0.361398 0.078602 0.586109 O\n0.861398 0.578602 0.913891 O\n0.578602 0.861398 0.086109 O\n0.566712 0.433288 0.382344 O\n0.433288 0.566712 0.617656 O\n0.933288 0.066712 0.882344 O\n0.066712 0.933288 0.117656 O\n0.030820 0.637132 0.393684 O\n0.637132 0.030820 0.606316 O\n0.137132 0.530820 0.893684 O\n0.530820 0.137132 0.106316 O\n0.969180 0.362868 0.606316 O\n0.362868 0.969180 0.393684 O\n0.862868 0.469180 0.106316 O\n0.469180 0.862868 0.893684 O\n0.874039 0.842897 0.364163 O\n0.842897 0.874039 0.635838 O\n0.342897 0.374039 0.864162 O\n0.374039 0.342897 0.135837 O\n0.125961 0.157103 0.635838 O\n0.157103 0.125961 0.364163 O\n0.657103 0.625961 0.135837 O\n0.625961 0.657103 0.864162 O\n0.130589 0.869411 0.362985 O\n0.869411 0.130589 0.637015 O\n0.369411 0.630589 0.862985 O\n0.630589 0.369411 0.137015 O\n0.810335 0.449350 0.448414 O\n0.449350 0.810335 0.551586 O\n0.949350 0.310335 0.948414 O\n0.310335 0.949350 0.051586 O\n0.189665 0.550650 0.551586 O\n0.550650 0.189665 0.448414 O\n0.050650 0.689665 0.051586 O\n0.689665 0.050650 0.948414 O\n",
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"formula_full": "Na8 Zr4 Si24 O60",
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"energy": -780.29768462,
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"spacegroup": 64
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{
"id": "mp-15661",
"created_at": "2022-09-04T14:44:29.453258Z",
"structure_string": "Sc8 C6\n1.0\n-3.613190 3.613190 3.613190\n3.613190 -3.613190 3.613190\n3.613190 3.613190 -3.613190\nSc C\n8 6\ndirect\n0.500000 0.000000 0.401432 Sc\n0.598568 0.598568 0.598568 Sc\n0.000000 0.401432 0.500000 Sc\n0.401432 0.500000 0.000000 Sc\n0.000000 0.901432 0.500000 Sc\n0.901432 0.500000 0.000000 Sc\n0.500000 0.000000 0.901432 Sc\n0.098568 0.098568 0.098568 Sc\n0.875000 0.125000 0.750000 C\n0.375000 0.250000 0.625000 C\n0.125000 0.750000 0.875000 C\n0.750000 0.875000 0.125000 C\n0.250000 0.625000 0.375000 C\n0.625000 0.375000 0.250000 C\n",
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"formula_full": "Sc8 C6",
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{
"id": "mp-1195449",
"created_at": "2022-09-04T14:44:48.008187Z",
"structure_string": "Rb14 Nd22 Te24 Br32 O72\n1.0\n-16.314767 0.000000 0.000000\n-0.000000 16.314767 0.000000\n8.157384 -8.157384 -13.453297\nRb Nd Te Br O\n14 22 24 32 72\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.382393 0.117607 -0.000000 Rb\n0.617607 0.882393 -0.000000 Rb\n0.117607 0.617607 1.000000 Rb\n0.882393 0.382393 0.000000 Rb\n0.377089 0.630666 0.000000 Rb\n0.622911 0.369334 1.000000 Rb\n0.122911 0.130666 0.000000 Rb\n0.877089 0.869334 1.000000 Rb\n0.369334 0.377089 1.000000 Rb\n0.630666 0.622911 0.000000 Rb\n0.869334 0.122911 1.000000 Rb\n0.130666 0.877089 0.000000 Rb\n0.750000 0.750000 0.500000 Nd\n0.250000 0.250000 0.500000 Nd\n0.516812 0.016812 0.278376 Nd\n0.761564 0.261564 0.278376 Nd\n0.261564 0.516812 0.278376 Nd\n0.016812 0.761564 0.278376 Nd\n0.483188 0.983188 0.721624 Nd\n0.238436 0.738436 0.721624 Nd\n0.738436 0.483188 0.721624 Nd\n0.983188 0.238436 0.721624 Nd\n0.750000 0.004493 0.500000 Nd\n0.750000 0.495507 0.500000 Nd\n0.250000 0.504493 0.500000 Nd\n0.250000 0.995507 0.500000 Nd\n0.495507 0.750000 0.500000 Nd\n0.004493 0.750000 0.500000 Nd\n0.995507 0.250000 0.500000 Nd\n0.504493 0.250000 0.500000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.500000 0.500000 Nd\n0.000000 -0.000000 0.500000 Nd\n0.536478 0.801345 0.317317 Te\n0.780839 0.515972 0.317317 Te\n0.280839 0.301345 0.317317 Te\n0.036478 0.015972 0.317317 Te\n0.515972 0.536478 0.317317 Te\n0.801345 0.780839 0.317317 Te\n0.015972 0.280839 0.317317 Te\n0.301345 0.036478 0.317317 Te\n0.463522 0.198655 0.682683 Te\n0.219161 0.484028 0.682683 Te\n0.719161 0.698655 0.682683 Te\n0.963522 0.984028 0.682683 Te\n0.484028 0.463522 0.682683 Te\n0.198655 0.219161 0.682683 Te\n0.984028 0.719161 0.682683 Te\n0.698655 0.963522 0.682683 Te\n0.711192 0.211192 0.659050 Te\n0.947858 0.447858 0.659050 Te\n0.447858 0.711192 0.659050 Te\n0.211192 0.947858 0.659050 Te\n0.288808 0.788808 0.340950 Te\n0.052142 0.552142 0.340950 Te\n0.552142 0.288808 0.340950 Te\n0.788808 0.052142 0.340950 Te\n0.581754 0.081754 0.163508 Br\n0.081754 0.581754 0.163508 Br\n0.418246 0.918246 0.836492 Br\n0.918246 0.418246 0.836492 Br\n0.572493 0.835311 0.156630 Br\n0.584137 0.321319 0.156630 Br\n0.084137 0.335311 0.156630 Br\n0.072493 0.821319 0.156630 Br\n0.321319 0.572493 0.156630 Br\n0.835311 0.584137 0.156630 Br\n0.821319 0.084137 0.156630 Br\n0.335311 0.072493 0.156630 Br\n0.427507 0.164689 0.843370 Br\n0.415863 0.678681 0.843370 Br\n0.915863 0.664689 0.843370 Br\n0.927507 0.178681 0.843370 Br\n0.678681 0.427507 0.843370 Br\n0.164689 0.415863 0.843370 Br\n0.178681 0.915863 0.843370 Br\n0.664689 0.927507 0.843370 Br\n0.579023 0.579023 0.158046 Br\n0.079023 0.079023 0.158046 Br\n0.420977 0.420977 0.841954 Br\n0.920977 0.920977 0.841954 Br\n0.334582 0.834582 0.160904 Br\n0.826321 0.326321 0.160904 Br\n0.326321 0.334582 0.160904 Br\n0.834582 0.826321 0.160904 Br\n0.665418 0.165418 0.839096 Br\n0.173679 0.673679 0.839096 Br\n0.673679 0.665418 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O\n0.901132 0.401132 0.522583 O\n0.401132 0.621452 0.522583 O\n0.121452 0.901132 0.522583 O\n0.378548 0.878548 0.477417 O\n0.098868 0.598868 0.477417 O\n0.598868 0.378548 0.477417 O\n0.878548 0.098868 0.477417 O\n",
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"formula_full": "Rb14 Nd22 Te24 Br32 O72",
"formula_reduced": "Rb7Nd11Te12(Br4O9)4",
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"energy": -994.5970351,
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"spacegroup": 140
},
{
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"structure_string": "K4 La4 Dy4 Bi4 O24\n1.0\n8.594613 0.000000 0.000000\n0.000000 8.449075 0.000000\n0.000000 0.000000 8.599818\nK La Dy Bi O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.500000 0.000000 -0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.500000 La\n-0.000000 0.500000 -0.000000 La\n0.000000 0.000000 -0.000000 La\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Dy\n0.750000 0.750000 0.250000 Dy\n0.750000 0.250000 0.750000 Dy\n0.250000 0.750000 0.750000 Dy\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.993563 0.209420 0.259459 O\n0.006437 0.790580 0.259459 O\n0.006437 0.209420 0.740541 O\n0.993563 0.790580 0.740541 O\n0.274764 0.993823 0.211898 O\n0.274764 0.006177 0.788102 O\n0.725236 0.006177 0.211898 O\n0.725236 0.993823 0.788102 O\n0.191535 0.282186 0.994703 O\n0.808465 0.282186 0.005297 O\n0.191535 0.717814 0.005297 O\n0.808465 0.717814 0.994703 O\n0.506437 0.290580 0.240541 O\n0.493563 0.709420 0.240541 O\n0.493563 0.290580 0.759459 O\n0.506437 0.709420 0.759459 O\n0.225236 0.506177 0.288102 O\n0.225236 0.493823 0.711898 O\n0.774764 0.493823 0.288102 O\n0.774764 0.506177 0.711898 O\n0.308465 0.217814 0.505297 O\n0.691535 0.217814 0.494703 O\n0.308465 0.782186 0.494703 O\n0.691535 0.782186 0.505297 O\n",
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