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{
"id": "mp-28279",
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{
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{
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"formula_full": "Ni2",
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{
"id": "mp-4586",
"created_at": "2022-09-04T14:39:10.793066Z",
"structure_string": "Li2 Al2 Te4\n1.0\n-3.210688 3.210688 5.961840\n3.210688 -3.210688 5.961840\n3.210688 3.210688 -5.961840\nLi Al Te\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.875000 0.892860 0.517860 Te\n0.107140 0.625000 0.982140 Te\n0.642860 0.125000 0.017860 Te\n0.375000 0.357140 0.482140 Te\n",
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{
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"created_at": "2022-09-04T14:39:10.488748Z",
"structure_string": "Rb8 Sn8 S32\n1.0\n10.125696 0.000000 0.000000\n0.000000 10.060653 0.000000\n0.000000 5.924113 14.168412\nRb Sn S\n8 8 32\ndirect\n0.366046 0.857134 0.796329 Rb\n0.866046 0.142866 0.703671 Rb\n0.633954 0.142866 0.203671 Rb\n0.133954 0.857134 0.296329 Rb\n0.275285 0.378522 0.592541 Rb\n0.775285 0.621478 0.907459 Rb\n0.724715 0.621478 0.407459 Rb\n0.224715 0.378522 0.092541 Rb\n0.174940 0.989240 0.985878 Sn\n0.674940 0.010760 0.514122 Sn\n0.825060 0.010760 0.014122 Sn\n0.325060 0.989240 0.485878 Sn\n0.999888 0.812717 0.594356 Sn\n0.499888 0.187283 0.905644 Sn\n0.000112 0.187283 0.405644 Sn\n0.500112 0.812717 0.094356 Sn\n0.274960 0.750408 0.039431 S\n0.774960 0.249592 0.460569 S\n0.725040 0.249592 0.960569 S\n0.225040 0.750408 0.539431 S\n0.037266 0.081592 0.079940 S\n0.537266 0.918408 0.420060 S\n0.962734 0.918408 0.920060 S\n0.462734 0.081592 0.579940 S\n0.897430 0.938011 0.427417 S\n0.397430 0.061989 0.072583 S\n0.102570 0.061989 0.572583 S\n0.602570 0.938011 0.927417 S\n0.066148 0.711174 0.775179 S\n0.566148 0.288826 0.724821 S\n0.933852 0.288826 0.224821 S\n0.433852 0.711174 0.275179 S\n0.271464 0.152851 0.838100 S\n0.771464 0.847149 0.661900 S\n0.728536 0.847149 0.161900 S\n0.228536 0.152851 0.338100 S\n0.140827 0.509746 0.803652 S\n0.640827 0.490254 0.696348 S\n0.859173 0.490254 0.196348 S\n0.359173 0.509746 0.303652 S\n0.343339 0.534882 0.774414 S\n0.843339 0.465118 0.725586 S\n0.656661 0.465118 0.225586 S\n0.156661 0.534882 0.274414 S\n0.441027 0.445396 0.900590 S\n0.941027 0.554604 0.599410 S\n0.558973 0.554604 0.099410 S\n0.058973 0.445396 0.400590 S\n",
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"formula_full": "Rb8 Sn8 S32",
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{
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"created_at": "2022-09-04T14:39:11.082755Z",
"structure_string": "Tl2 V9 Cr1 S16\n1.0\n0.000000 3.260233 0.000000\n-0.039118 0.000000 8.550190\n16.911245 0.000000 -4.329826\nTl V Cr S\n2 9 1 16\ndirect\n0.500000 0.000000 0.000000 Tl\n0.000000 0.000000 0.500000 Tl\n0.500000 0.859812 0.211310 V\n0.000000 0.860282 0.711396 V\n0.000000 0.139718 0.288604 V\n0.500000 0.140188 0.788690 V\n0.500000 0.495117 0.147925 V\n0.000000 0.495993 0.646501 V\n0.000000 0.504007 0.353499 V\n0.500000 0.504883 0.852075 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 Cr\n0.500000 0.679697 0.416167 S\n0.000000 0.681634 0.914919 S\n0.000000 0.318366 0.085081 S\n0.500000 0.320303 0.583833 S\n0.500000 0.340128 0.259897 S\n0.000000 0.339850 0.759012 S\n0.000000 0.660150 0.240988 S\n0.500000 0.659872 0.740103 S\n0.500000 0.001010 0.340481 S\n0.000000 0.999771 0.840023 S\n0.000000 0.000229 0.159977 S\n0.500000 0.998990 0.659519 S\n0.500000 0.678607 0.074388 S\n0.000000 0.675361 0.572229 S\n0.000000 0.324639 0.427771 S\n0.500000 0.321393 0.925612 S\n",
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{
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"structure_string": "Sr4 V2 Mo2 O12\n1.0\n4.004780 4.008045 -0.000161\n-4.027443 4.030887 0.000867\n-0.001014 0.000688 7.914868\nSr V Mo O\n4 2 2 12\ndirect\n0.500077 0.997167 0.230450 Sr\n0.999668 0.502693 0.230407 Sr\n0.500090 0.003017 0.769574 Sr\n0.000146 0.497185 0.769589 Sr\n0.499899 0.500095 0.999902 V\n0.999975 0.000023 0.000082 V\n0.000034 0.999941 0.500095 Mo\n0.499980 0.499974 0.499909 Mo\n0.990428 0.046781 0.238408 O\n0.509956 0.453120 0.238013 O\n0.009659 0.953170 0.761757 O\n0.490004 0.546950 0.761818 O\n0.249886 0.249986 0.982813 O\n0.750107 0.750069 0.017195 O\n0.250001 0.750092 0.025170 O\n0.750027 0.249939 0.974869 O\n0.251034 0.248950 0.527542 O\n0.749044 0.750941 0.472465 O\n0.249008 0.748675 0.457372 O\n0.750977 0.251234 0.542568 O\n",
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{
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"structure_string": "Ba10 Zn4 Cu1 W5 O30\n1.0\n2.916423 9.673713 0.000000\n-2.916423 9.673713 0.000000\n0.000000 7.032237 12.439593\nBa Zn Cu W O\n10 4 1 5 30\ndirect\n0.399997 0.399997 0.650026 Ba\n0.999995 0.999995 0.249601 Ba\n0.599688 0.599688 0.850464 Ba\n0.200019 0.200019 0.449987 Ba\n0.800307 0.800307 0.049914 Ba\n0.600003 0.600003 0.349974 Ba\n0.199693 0.199693 0.950086 Ba\n0.799981 0.799981 0.550013 Ba\n0.400312 0.400312 0.149536 Ba\n0.000005 0.000005 0.750399 Ba\n0.599970 0.599970 0.600039 Zn\n0.200034 0.200034 0.200047 Zn\n0.799966 0.799966 0.799953 Zn\n0.400030 0.400030 0.399961 Zn\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 W\n0.599869 0.599869 0.099850 W\n0.199826 0.199826 0.700263 W\n0.800174 0.800174 0.299737 W\n0.400131 0.400131 0.900150 W\n0.904836 0.904836 0.642757 O\n0.504818 0.504818 0.242797 O\n0.104759 0.104759 0.842855 O\n0.704929 0.704929 0.442604 O\n0.304805 0.304805 0.042775 O\n0.190402 0.714370 0.452429 O\n0.790419 0.314328 0.052370 O\n0.390432 0.914392 0.652379 O\n0.990413 0.514327 0.252388 O\n0.590495 0.114434 0.852438 O\n0.285630 0.809598 0.547571 O\n0.885566 0.409505 0.147562 O\n0.485673 0.009587 0.747612 O\n0.085608 0.609568 0.347621 O\n0.685672 0.209581 0.947630 O\n0.095164 0.095164 0.357243 O\n0.695195 0.695195 0.957225 O\n0.295071 0.295071 0.557396 O\n0.895241 0.895241 0.157145 O\n0.495182 0.495182 0.757203 O\n0.809598 0.285630 0.547571 O\n0.409505 0.885566 0.147562 O\n0.009587 0.485673 0.747612 O\n0.609568 0.085608 0.347621 O\n0.209581 0.685672 0.947630 O\n0.714370 0.190402 0.452429 O\n0.314328 0.790419 0.052370 O\n0.914392 0.390432 0.652379 O\n0.514327 0.990413 0.252388 O\n0.114434 0.590495 0.852438 O\n",
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{
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{
"id": "mp-707071",
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"structure_string": "Zn2 H20 C8 N12 Cl4 O8\n1.0\n7.366455 0.000000 0.000000\n0.000000 8.150436 0.000000\n0.000000 6.684194 9.612857\nZn H C N Cl O\n2 20 8 12 4 8\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.147214 0.667826 0.801061 H\n0.647214 0.332174 0.698939 H\n0.852786 0.332174 0.198939 H\n0.352786 0.667826 0.301061 H\n0.928300 0.599969 0.790299 H\n0.428300 0.400031 0.709701 H\n0.071700 0.400031 0.209701 H\n0.571700 0.599969 0.290299 H\n0.401901 0.883382 0.981440 H\n0.901901 0.116618 0.518560 H\n0.598099 0.116618 0.018560 H\n0.098099 0.883382 0.481440 H\n0.428057 0.762435 0.896437 H\n0.928057 0.237565 0.603563 H\n0.571943 0.237565 0.103563 H\n0.071943 0.762435 0.396437 H\n0.689546 0.700722 0.849855 H\n0.189546 0.299278 0.650145 H\n0.310454 0.299278 0.150145 H\n0.810454 0.700722 0.349855 H\n0.952655 0.765688 0.874763 C\n0.452655 0.234312 0.625237 C\n0.047345 0.234312 0.125237 C\n0.547345 0.765688 0.374763 C\n0.663436 0.839342 0.949517 C\n0.163436 0.160658 0.550483 C\n0.336564 0.160658 0.050483 C\n0.836564 0.839342 0.449517 C\n0.765328 0.760552 0.891902 N\n0.265328 0.239448 0.608098 N\n0.234672 0.239448 0.108098 N\n0.734672 0.760552 0.391902 N\n0.011145 0.671761 0.817891 N\n0.511145 0.328239 0.682109 N\n0.988855 0.328239 0.182109 N\n0.488855 0.671761 0.317891 N\n0.483994 0.819393 0.946631 N\n0.983994 0.180607 0.553369 N\n0.516006 0.180607 0.053369 N\n0.016006 0.819393 0.446631 N\n0.445214 0.671166 0.741511 Cl\n0.945214 0.328834 0.758489 Cl\n0.554786 0.328834 0.258489 Cl\n0.054786 0.671166 0.241511 Cl\n0.061878 0.849848 0.908642 O\n0.561878 0.150152 0.591358 O\n0.938122 0.150152 0.091358 O\n0.438122 0.849848 0.408642 O\n0.731779 0.922503 0.003543 O\n0.231779 0.077497 0.496457 O\n0.268221 0.077497 0.996457 O\n0.768221 0.922503 0.503543 O\n",
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{
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{
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"structure_string": "Sr2 Li2 Ta4 O12 F2\n1.0\n-3.710337 3.763242 5.267826\n3.710337 -3.763242 5.267826\n3.710337 3.763242 -5.267826\nSr Li Ta O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.063512 0.930541 0.745370 O\n0.071113 0.321113 0.750000 O\n0.063512 0.318142 0.132971 O\n0.685171 0.930541 0.367029 O\n0.936488 0.069459 0.254630 O\n0.688605 0.938605 0.750000 O\n0.928887 0.678887 0.250000 O\n0.685171 0.318142 0.754630 O\n0.936488 0.681858 0.867029 O\n0.314829 0.069459 0.632971 O\n0.314829 0.681858 0.245370 O\n0.311395 0.061395 0.250000 O\n0.600630 0.350630 0.250000 F\n0.399370 0.649370 0.750000 F\n",
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}