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{
"id": "mp-1212227",
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{
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"formula_full": "Ba6 Ti6 Al3 F33",
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{
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"created_at": "2022-09-04T14:42:07.181202Z",
"structure_string": "Er8 Si4 S4 O16\n1.0\n5.365714 -6.194385 0.000000\n5.365714 6.194385 0.000000\n0.000000 0.000000 6.855326\nEr Si S O\n8 4 4 16\ndirect\n0.671361 0.328639 0.023065 Er\n0.810471 0.689529 0.750000 Er\n0.171361 0.828639 0.476935 Er\n0.189529 0.310471 0.250000 Er\n0.689529 0.810471 0.250000 Er\n0.828639 0.171361 0.523065 Er\n0.328639 0.671361 0.976935 Er\n0.310471 0.189529 0.750000 Er\n0.563864 0.936136 0.750000 Si\n0.436136 0.063864 0.250000 Si\n0.063864 0.436136 0.750000 Si\n0.936136 0.563864 0.250000 Si\n0.490896 0.509104 0.252883 S\n0.009104 0.990896 0.752883 S\n0.990896 0.009104 0.247117 S\n0.509104 0.490896 0.747117 S\n0.390414 0.862838 0.235612 O\n0.862838 0.390414 0.764388 O\n0.830598 0.618733 0.063951 O\n0.881267 0.669402 0.436049 O\n0.137162 0.609586 0.235612 O\n0.890414 0.362838 0.264388 O\n0.330598 0.118733 0.436049 O\n0.637162 0.109586 0.264388 O\n0.609586 0.137162 0.764388 O\n0.381267 0.169402 0.063951 O\n0.109586 0.637162 0.735612 O\n0.169402 0.381267 0.936049 O\n0.118733 0.330598 0.563951 O\n0.362838 0.890414 0.735612 O\n0.618733 0.830598 0.936049 O\n0.669402 0.881267 0.563951 O\n",
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{
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"created_at": "2022-09-04T14:42:07.220474Z",
"structure_string": "Li4 Ca4 Ge8\n1.0\n3.941065 0.000000 0.000000\n0.000000 8.078551 0.000000\n0.000000 0.000000 10.755812\nLi Ca Ge\n4 4 8\ndirect\n0.250000 0.992208 0.389147 Li\n0.250000 0.492208 0.110853 Li\n0.750000 0.007792 0.610853 Li\n0.750000 0.507792 0.889147 Li\n0.750000 0.867554 0.136053 Ca\n0.250000 0.632446 0.636053 Ca\n0.250000 0.132446 0.863947 Ca\n0.750000 0.367554 0.363947 Ca\n0.250000 0.227472 0.562270 Ge\n0.250000 0.159672 0.179258 Ge\n0.750000 0.340328 0.679258 Ge\n0.250000 0.659672 0.320742 Ge\n0.750000 0.772528 0.437730 Ge\n0.250000 0.727472 0.937730 Ge\n0.750000 0.272528 0.062270 Ge\n0.750000 0.840328 0.820742 Ge\n",
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"density": 3.729888447242479,
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"formula_full": "Li4 Ca4 Ge8",
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{
"id": "mp-1207907",
"created_at": "2022-09-04T14:42:07.129906Z",
"structure_string": "Zn4 Cu8 P4 O36\n1.0\n9.795408 0.000000 0.000000\n0.000000 7.173870 0.000000\n0.000000 2.342372 9.680501\nZn Cu P O\n4 8 4 36\ndirect\n0.569184 0.588816 0.272655 Zn\n0.430816 0.411184 0.727345 Zn\n0.069184 0.411184 0.227345 Zn\n0.930816 0.588816 0.772655 Zn\n0.779482 0.953698 0.150156 Cu\n0.220518 0.046302 0.849844 Cu\n0.279482 0.046302 0.349844 Cu\n0.720518 0.953698 0.650156 Cu\n0.582768 0.994417 0.379438 Cu\n0.417232 0.005583 0.620562 Cu\n0.082768 0.005583 0.120562 Cu\n0.917232 0.994417 0.879438 Cu\n0.792652 0.574579 0.066890 P\n0.207348 0.425421 0.933110 P\n0.292652 0.425421 0.433110 P\n0.707348 0.574579 0.566890 P\n0.944646 0.844514 0.245978 O\n0.055354 0.155486 0.754022 O\n0.444646 0.155486 0.254022 O\n0.555354 0.844514 0.745978 O\n0.651840 0.500450 0.122077 O\n0.348160 0.499550 0.877923 O\n0.151840 0.499550 0.377923 O\n0.848160 0.500450 0.622077 O\n0.614939 0.870652 0.232431 O\n0.385061 0.129348 0.767569 O\n0.114939 0.129348 0.267569 O\n0.885061 0.870652 0.732431 O\n0.409873 0.891042 0.464062 O\n0.590127 0.108958 0.535938 O\n0.909873 0.108958 0.035938 O\n0.090127 0.891042 0.964062 O\n0.894826 0.541134 0.191369 O\n0.105174 0.458866 0.808631 O\n0.394826 0.458866 0.308631 O\n0.605174 0.541134 0.691369 O\n0.660227 0.487386 0.449882 O\n0.339773 0.512614 0.550118 O\n0.160227 0.512614 0.050118 O\n0.839773 0.487386 0.949882 O\n0.342590 0.846750 0.114273 O\n0.657410 0.153250 0.885727 O\n0.842590 0.153250 0.385727 O\n0.157410 0.846750 0.614273 O\n0.250686 0.859674 0.200362 O\n0.749314 0.140326 0.799638 O\n0.750686 0.140326 0.299638 O\n0.249314 0.859674 0.700362 O\n0.780982 0.801477 0.007410 O\n0.219018 0.198523 0.992590 O\n0.280982 0.198523 0.492590 O\n0.719018 0.801477 0.507410 O\n",
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{
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{
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"structure_string": "Mg12 Zr2 Al2\n1.0\n5.036813 0.000000 0.000000\n0.000000 6.106834 0.000000\n0.000000 0.000000 11.231398\nMg Zr Al\n12 2 2\ndirect\n0.500000 0.250706 0.419969 Mg\n0.500000 0.749294 0.419969 Mg\n0.000000 0.748375 0.082364 Mg\n0.000000 0.251625 0.082364 Mg\n0.000000 0.000000 0.326818 Mg\n0.000000 0.500000 0.329733 Mg\n0.500000 0.750706 0.919969 Mg\n0.500000 0.249294 0.919969 Mg\n0.000000 0.248375 0.582364 Mg\n0.000000 0.751625 0.582364 Mg\n0.000000 0.500000 0.826818 Mg\n0.000000 0.000000 0.829733 Mg\n0.500000 0.500000 0.172353 Zr\n0.500000 0.000000 0.672353 Zr\n0.500000 0.000000 0.166425 Al\n0.500000 0.500000 0.666425 Al\n",
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{
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"structure_string": "Ce1 Mg14 Mn1\n1.0\n6.529518 0.000000 -0.000000\n-3.264759 5.654728 0.000000\n0.000000 -0.000000 10.314225\nCe Mg Mn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Ce\n0.164693 0.832346 0.125000 Mg\n0.180410 0.840205 0.625000 Mg\n0.667654 0.335307 0.125000 Mg\n0.659795 0.319590 0.625000 Mg\n0.667654 0.832346 0.125000 Mg\n0.659795 0.840205 0.625000 Mg\n0.331855 0.168145 0.364228 Mg\n0.331855 0.168145 0.885772 Mg\n0.331855 0.663712 0.364228 Mg\n0.331855 0.663712 0.885772 Mg\n0.836288 0.168145 0.364228 Mg\n0.836288 0.168145 0.885772 Mg\n0.833333 0.666667 0.383075 Mg\n0.833333 0.666667 0.866925 Mg\n0.166667 0.333333 0.125000 Mn\n",
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{
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"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.671448 -2.895033 0.000000\n1.671448 2.895033 0.000000\n0.000000 0.000000 38.591582\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.666667 0.333333 0.420515 Te\n0.666667 0.333333 0.518730 Te\n0.333333 0.666667 0.469615 Mo\n0.666667 0.333333 0.280832 Mo\n0.333333 0.666667 0.093721 W\n0.666667 0.333333 0.658739 W\n0.333333 0.666667 0.324047 Se\n0.333333 0.666667 0.702123 Se\n0.333333 0.666667 0.237667 Se\n0.333333 0.666667 0.615324 Se\n0.666667 0.333333 0.054282 S\n0.666667 0.333333 0.133153 S\n",
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"structure_string": "Cu4 Mo12 O44\n1.0\n7.701203 0.000000 0.000000\n0.000000 8.750646 0.000000\n0.000000 0.000000 13.754982\nCu Mo O\n4 12 44\ndirect\n0.750000 0.946066 0.654172 Cu\n0.750000 0.446066 0.845828 Cu\n0.250000 0.053934 0.345828 Cu\n0.250000 0.553934 0.154172 Cu\n0.750000 0.827935 0.903664 Mo\n0.750000 0.327935 0.596336 Mo\n0.250000 0.172065 0.096336 Mo\n0.250000 0.672065 0.403664 Mo\n0.999375 0.865350 0.101527 Mo\n0.500625 0.365350 0.398473 Mo\n0.499375 0.134650 0.898473 Mo\n0.000625 0.634650 0.601527 Mo\n0.000625 0.134650 0.898473 Mo\n0.499375 0.634650 0.601527 Mo\n0.500625 0.865350 0.101527 Mo\n0.999375 0.365350 0.398473 Mo\n0.250000 0.114803 0.598747 O\n0.250000 0.614803 0.901253 O\n0.750000 0.885197 0.401253 O\n0.750000 0.385197 0.098747 O\n0.250000 0.917582 0.091322 O\n0.250000 0.417582 0.408678 O\n0.750000 0.082418 0.908678 O\n0.750000 0.582418 0.591322 O\n0.750000 0.863946 0.063475 O\n0.750000 0.363946 0.436525 O\n0.250000 0.136054 0.936525 O\n0.250000 0.636054 0.563475 O\n0.984342 0.886645 0.935352 O\n0.515658 0.386645 0.564648 O\n0.484342 0.113355 0.064648 O\n0.015658 0.613355 0.435352 O\n0.015658 0.113355 0.064648 O\n0.484342 0.613355 0.435352 O\n0.515658 0.886645 0.935352 O\n0.984342 0.386645 0.564648 O\n0.750000 0.625572 0.919933 O\n0.750000 0.125572 0.580067 O\n0.250000 0.374428 0.080067 O\n0.250000 0.874428 0.419933 O\n0.047024 0.666996 0.097443 O\n0.452976 0.166996 0.402557 O\n0.547024 0.333004 0.902557 O\n0.952976 0.833004 0.597443 O\n0.952976 0.333004 0.902557 O\n0.547024 0.833004 0.597443 O\n0.452976 0.666996 0.097443 O\n0.047024 0.166996 0.402557 O\n0.750000 0.847092 0.774531 O\n0.750000 0.347092 0.725469 O\n0.250000 0.152908 0.225469 O\n0.250000 0.652908 0.274531 O\n0.968715 0.902443 0.223219 O\n0.531285 0.402443 0.276781 O\n0.468716 0.097557 0.776781 O\n0.031285 0.597557 0.723219 O\n0.031285 0.097557 0.776781 O\n0.468716 0.597557 0.723219 O\n0.531285 0.902443 0.223219 O\n0.968715 0.402443 0.276781 O\n",
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]
}