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{
"id": "mp-1203968",
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"structure_string": "Ca2 Al4 Si12 O42\n1.0\n17.128188 0.000000 0.000000\n0.000000 7.399031 0.000000\n0.000000 2.327588 7.283352\nCa Al Si O\n2 4 12 42\ndirect\n0.764983 0.179847 0.302791 Ca\n0.264983 0.820153 0.697209 Ca\n0.636073 0.594813 0.250224 Al\n0.136073 0.405187 0.749776 Al\n0.900356 0.258124 0.930714 Al\n0.400356 0.741876 0.069286 Al\n0.976181 0.639915 0.654630 Si\n0.476181 0.360085 0.345370 Si\n0.628824 0.623936 0.665775 Si\n0.128824 0.376064 0.334225 Si\n0.760516 0.530435 0.970152 Si\n0.260516 0.469565 0.029848 Si\n0.561092 0.875341 0.872235 Si\n0.061092 0.124659 0.127765 Si\n0.893127 0.831470 0.904306 Si\n0.393127 0.168530 0.095694 Si\n0.503912 0.287061 0.754166 Si\n0.003912 0.712939 0.245834 Si\n0.570586 0.398273 0.310080 O\n0.070586 0.601727 0.689920 O\n0.654803 0.656263 0.453142 O\n0.154803 0.343737 0.546858 O\n0.718699 0.495812 0.171384 O\n0.218699 0.504188 0.828616 O\n0.603688 0.781619 0.066611 O\n0.103688 0.218381 0.933389 O\n0.945439 0.807692 0.734529 O\n0.445439 0.192308 0.265471 O\n0.931669 0.441908 0.743585 O\n0.431669 0.558092 0.256415 O\n0.959377 0.716968 0.432966 O\n0.459377 0.283032 0.567034 O\n0.699526 0.527325 0.807376 O\n0.199526 0.472675 0.192624 O\n0.605097 0.824189 0.701525 O\n0.105097 0.175811 0.298475 O\n0.554221 0.481080 0.715893 O\n0.054221 0.518920 0.284107 O\n0.808396 0.728110 0.903222 O\n0.308396 0.271890 0.096778 O\n0.814532 0.337470 0.017107 O\n0.314532 0.662530 0.982893 O\n0.970225 0.202746 0.111428 O\n0.470225 0.797254 0.888572 O\n0.562954 0.106301 0.824286 O\n0.062954 0.893699 0.175714 O\n0.878323 0.050571 0.881421 O\n0.378323 0.949429 0.118579 O\n0.936955 0.715102 0.096015 O\n0.436955 0.284898 0.903985 O\n0.746454 0.232948 0.632573 O\n0.246454 0.767052 0.367427 O\n0.773094 0.850124 0.321700 O\n0.273094 0.149876 0.678300 O\n0.793992 0.361517 0.564941 O\n0.293992 0.638483 0.435059 O\n0.625248 0.120993 0.333081 O\n0.125248 0.879007 0.666919 O\n0.903761 0.089510 0.367599 O\n0.403761 0.910490 0.632401 O\n",
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"formula_full": "Ca2 Al4 Si12 O42",
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"energy": -425.40784418,
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"spacegroup": 4
},
{
"id": "mp-576",
"created_at": "2022-09-04T14:48:28.624188Z",
"structure_string": "B13 C2\n1.0\n4.357850 -2.829631 0.000000\n4.357850 2.829631 0.000000\n2.520518 0.000000 4.543639\nB C\n13 2\ndirect\n0.500000 0.500000 0.500000 B\n0.318452 0.803502 0.803502 B\n0.803502 0.803502 0.318452 B\n0.803502 0.318452 0.803502 B\n0.196498 0.681548 0.196498 B\n0.681548 0.196498 0.196498 B\n0.196498 0.196498 0.681548 B\n0.323576 0.007874 0.007874 B\n0.007874 0.007874 0.323576 B\n0.007874 0.323576 0.007874 B\n0.992126 0.676424 0.992126 B\n0.676424 0.992126 0.992126 B\n0.992126 0.992126 0.676424 B\n0.619079 0.619079 0.619079 C\n0.380921 0.380921 0.380921 C\n",
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"density": 2.4386478532291345,
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"formula_full": "B13 C2",
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},
{
"id": "mp-1370955",
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"structure_string": "K2 Dy4 Cu4 S9\n1.0\n1.975370 6.887162 0.000000\n-1.975370 6.887162 0.000000\n0.000000 5.376671 14.988255\nK Dy Cu S\n2 4 4 9\ndirect\n0.965465 0.980180 0.269351 K\n0.019820 0.034535 0.730649 K\n0.342828 0.349715 0.556514 Dy\n0.650285 0.657172 0.443486 Dy\n0.233845 0.236501 0.897492 Dy\n0.771652 0.767399 0.106220 Dy\n0.749035 0.762280 0.730587 Cu\n0.237720 0.250965 0.269413 Cu\n0.437600 0.427700 0.962541 Cu\n0.572111 0.573394 0.040752 Cu\n0.867158 0.863079 0.926112 S\n0.139484 0.138905 0.077842 S\n0.647442 0.658047 0.279775 S\n0.609375 0.613640 0.875476 S\n0.295815 0.307340 0.398250 S\n0.692660 0.704185 0.601750 S\n0.341953 0.352558 0.720225 S\n0.395799 0.390885 0.128327 S\n0.995288 0.004712 0.500000 S\n",
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"formula_full": "K2 Dy4 Cu4 S9",
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},
{
"id": "mp-1197783",
"created_at": "2022-09-04T14:48:28.634299Z",
"structure_string": "Re4 Bi12 O32\n1.0\n-5.882790 5.882790 5.882790\n5.882790 -5.882790 5.882790\n5.882790 5.882790 -5.882790\nRe Bi O\n4 12 32\ndirect\n0.239589 0.500000 0.000000 Re\n0.000000 0.239589 0.500000 Re\n0.500000 0.000000 0.239589 Re\n0.260411 0.260411 0.260411 Re\n0.749801 0.982525 0.964126 Bi\n0.785675 0.535874 0.518398 Bi\n0.267277 0.981602 0.517475 Bi\n0.518398 0.785675 0.535874 Bi\n0.517475 0.267277 0.981602 Bi\n0.964126 0.749801 0.982525 Bi\n0.981602 0.517475 0.267277 Bi\n0.982525 0.964126 0.749801 Bi\n0.535874 0.518398 0.785675 Bi\n0.750199 0.714325 0.232723 Bi\n0.714325 0.232723 0.750199 Bi\n0.232723 0.750199 0.714325 Bi\n0.065670 0.500000 0.000000 O\n0.000000 0.065670 0.500000 O\n0.500000 0.000000 0.065670 O\n0.434330 0.434330 0.434330 O\n0.192311 0.305066 0.874100 O\n0.318211 0.625900 0.930966 O\n0.387245 0.569034 0.194934 O\n0.930966 0.318211 0.625900 O\n0.194934 0.387245 0.569034 O\n0.874100 0.192311 0.305066 O\n0.569034 0.194934 0.387245 O\n0.305066 0.874100 0.192311 O\n0.625900 0.930966 0.318211 O\n0.307689 0.181789 0.112755 O\n0.181789 0.112755 0.307689 O\n0.112755 0.307689 0.181789 O\n0.566481 0.500000 0.000000 O\n0.000000 0.566481 0.500000 O\n0.500000 0.000000 0.566481 O\n0.933519 0.933519 0.933519 O\n0.750000 0.775316 0.025316 O\n0.724684 0.474684 0.250000 O\n0.474684 0.250000 0.724684 O\n0.250000 0.724684 0.474684 O\n0.025316 0.750000 0.775316 O\n0.775316 0.025316 0.750000 O\n0.250000 0.970338 0.720338 O\n0.529662 0.779662 0.750000 O\n0.779662 0.750000 0.529662 O\n0.750000 0.529662 0.779662 O\n0.720338 0.250000 0.970338 O\n0.970338 0.720338 0.250000 O\n",
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"Bi",
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],
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},
{
"id": "mp-1047948",
"created_at": "2022-09-04T14:48:28.634860Z",
"structure_string": "Ba4 Ca4 Mn4 F28\n1.0\n10.538216 0.000000 0.000000\n0.000000 5.890366 0.000000\n0.000000 0.479750 9.886434\nBa Ca Mn F\n4 4 4 28\ndirect\n0.326626 0.720594 0.506945 Ba\n0.826626 0.279406 0.993055 Ba\n0.673374 0.279406 0.493055 Ba\n0.173374 0.720594 0.006945 Ba\n0.413644 0.294151 0.823920 Ca\n0.913644 0.705849 0.676080 Ca\n0.086356 0.294151 0.323920 Ca\n0.586356 0.705849 0.176080 Ca\n0.621233 0.808841 0.803569 Mn\n0.378767 0.191159 0.196431 Mn\n0.878767 0.808841 0.303569 Mn\n0.121233 0.191159 0.696431 Mn\n0.411656 0.882009 0.102931 F\n0.030050 0.660132 0.363385 F\n0.719140 0.519108 0.728648 F\n0.280860 0.480892 0.271352 F\n0.461736 0.088653 0.355607 F\n0.802333 0.713134 0.471797 F\n0.770922 0.975137 0.740088 F\n0.961736 0.911347 0.144393 F\n0.469950 0.660132 0.863385 F\n0.219140 0.480892 0.771352 F\n0.088344 0.882009 0.602931 F\n0.588344 0.117991 0.897069 F\n0.270922 0.024863 0.759912 F\n0.960793 0.612801 0.884369 F\n0.538264 0.911347 0.644393 F\n0.038264 0.088653 0.855607 F\n0.229078 0.024863 0.259912 F\n0.911656 0.117991 0.397069 F\n0.460793 0.387199 0.615631 F\n0.969950 0.339868 0.636615 F\n0.039207 0.387199 0.115631 F\n0.729078 0.975137 0.240088 F\n0.539207 0.612801 0.384369 F\n0.302333 0.286866 0.028203 F\n0.197667 0.286866 0.528203 F\n0.697667 0.713134 0.971797 F\n0.530050 0.339868 0.136615 F\n0.780860 0.519108 0.228648 F\n",
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"formula_full": "Ba4 Ca4 Mn4 F28",
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{
"id": "mp-998421",
"created_at": "2022-09-04T14:48:28.637185Z",
"structure_string": "K2 Ca2 Cl6\n1.0\n7.239066 -3.652303 0.000000\n7.239066 3.652303 0.000000\n5.396381 0.000000 6.051650\nK Ca Cl\n2 2 6\ndirect\n0.142026 0.142026 0.142026 K\n0.857974 0.857974 0.857974 K\n0.341147 0.341147 0.341147 Ca\n0.658853 0.658853 0.658853 Ca\n0.297616 0.536524 0.940149 Cl\n0.536524 0.940149 0.297616 Cl\n0.940149 0.297616 0.536524 Cl\n0.702384 0.463476 0.059851 Cl\n0.059851 0.702384 0.463476 Cl\n0.463476 0.059851 0.702384 Cl\n",
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"formula_full": "K2 Ca2 Cl6",
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{
"id": "mp-566937",
"created_at": "2022-09-04T14:48:28.639311Z",
"structure_string": "Tl8 Cu16 P16 O56\n1.0\n8.987747 0.000000 0.000000\n0.000000 9.390464 0.000000\n0.000000 0.000000 16.706232\nTl Cu P O\n8 16 16 56\ndirect\n0.707897 0.501479 0.667485 Tl\n0.707897 0.998521 0.167485 Tl\n0.207897 0.501479 0.832515 Tl\n0.792103 0.001479 0.667485 Tl\n0.292103 0.001479 0.832515 Tl\n0.292103 0.498521 0.332515 Tl\n0.207897 0.998521 0.332515 Tl\n0.792103 0.498521 0.167485 Tl\n0.046469 0.758576 0.682439 Cu\n0.953531 0.258576 0.817561 Cu\n0.721785 0.021093 0.933250 Cu\n0.221785 0.478907 0.066750 Cu\n0.278215 0.521093 0.566750 Cu\n0.546469 0.758576 0.817561 Cu\n0.046469 0.741424 0.182439 Cu\n0.953531 0.241424 0.317561 Cu\n0.778215 0.521093 0.933250 Cu\n0.546469 0.741424 0.317561 Cu\n0.453531 0.241424 0.182439 Cu\n0.778215 0.978907 0.433250 Cu\n0.453531 0.258576 0.682439 Cu\n0.278215 0.978907 0.066750 Cu\n0.221785 0.021093 0.566750 Cu\n0.721785 0.478907 0.433250 Cu\n0.925264 0.710784 0.517694 P\n0.924108 0.714841 0.349738 P\n0.424108 0.714841 0.150262 P\n0.075892 0.214841 0.150262 P\n0.574736 0.210784 0.517694 P\n0.074736 0.210784 0.982306 P\n0.425264 0.789216 0.482306 P\n0.925264 0.789216 0.017694 P\n0.574736 0.289216 0.017694 P\n0.575892 0.214841 0.349738 P\n0.924108 0.785159 0.849738 P\n0.424108 0.785159 0.650262 P\n0.575892 0.285159 0.849738 P\n0.425264 0.710784 0.982306 P\n0.074736 0.289216 0.482306 P\n0.075892 0.285159 0.650262 P\n0.455232 0.179890 0.581210 O\n0.378798 0.627517 0.653418 O\n0.627252 0.366365 0.520493 O\n0.121202 0.372483 0.153418 O\n0.012284 0.687536 0.433226 O\n0.512284 0.687536 0.066774 O\n0.044768 0.820110 0.081210 O\n0.798798 0.600894 0.519687 O\n0.798798 0.899106 0.019687 O\n0.627252 0.133635 0.020493 O\n0.953906 0.180464 0.212413 O\n0.708283 0.388492 0.846713 O\n0.872748 0.866365 0.520493 O\n0.298798 0.600894 0.980313 O\n0.546094 0.680464 0.212413 O\n0.455232 0.320110 0.081210 O\n0.953906 0.319536 0.712413 O\n0.201202 0.100894 0.980313 O\n0.201202 0.399106 0.480313 O\n0.708283 0.111508 0.346713 O\n0.453906 0.180464 0.287587 O\n0.987716 0.312464 0.566774 O\n0.621202 0.372483 0.346582 O\n0.621202 0.127517 0.846582 O\n0.544768 0.820110 0.418790 O\n0.372748 0.866365 0.979507 O\n0.127252 0.133635 0.479507 O\n0.208283 0.388492 0.653287 O\n0.291717 0.611508 0.153287 O\n0.701202 0.399106 0.019687 O\n0.291717 0.888492 0.653287 O\n0.955232 0.179890 0.918790 O\n0.046094 0.680464 0.287587 O\n0.453906 0.319536 0.787587 O\n0.791717 0.611508 0.346713 O\n0.046094 0.819536 0.787587 O\n0.872748 0.633635 0.020493 O\n0.544768 0.679890 0.918790 O\n0.878798 0.627517 0.846582 O\n0.487716 0.187536 0.433226 O\n0.701202 0.100894 0.519687 O\n0.987716 0.187536 0.066774 O\n0.546094 0.819536 0.712413 O\n0.127252 0.366365 0.979507 O\n0.208283 0.111508 0.153287 O\n0.378798 0.872483 0.153418 O\n0.955232 0.320110 0.418790 O\n0.121202 0.127517 0.653418 O\n0.512284 0.812464 0.566774 O\n0.298798 0.899106 0.480313 O\n0.012284 0.812464 0.933226 O\n0.791717 0.888492 0.846713 O\n0.878798 0.872483 0.346582 O\n0.487716 0.312464 0.933226 O\n0.044768 0.679890 0.581210 O\n0.372748 0.633635 0.479507 O\n",
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