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{
"id": "mp-1191892",
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"structure_string": "Ce2 Br6 O14\n1.0\n0.160687 -1.758991 -7.813876\n6.682186 -1.358924 -1.386091\n-1.002788 -7.871989 0.939115\nCe Br O\n2 6 14\ndirect\n0.205444 0.253806 0.272613 Ce\n0.794556 0.746194 0.727387 Ce\n0.748565 0.218509 0.482818 Br\n0.251435 0.781491 0.517182 Br\n0.625012 0.286768 0.903064 Br\n0.374988 0.713232 0.096936 Br\n0.220408 0.352546 0.737577 Br\n0.779592 0.647454 0.262423 Br\n0.321497 0.027361 0.124406 O\n0.678503 0.972639 0.875594 O\n0.370126 0.447807 0.121527 O\n0.629874 0.552193 0.878473 O\n0.290476 0.016185 0.491512 O\n0.709524 0.983815 0.508488 O\n0.267637 0.407880 0.523146 O\n0.732363 0.592120 0.476855 O\n0.993195 0.090740 0.999167 O\n0.006805 0.909260 0.000833 O\n0.942973 0.183961 0.352451 O\n0.057027 0.816039 0.647549 O\n0.003856 0.566423 0.222012 O\n0.996144 0.433577 0.777988 O\n",
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{
"id": "mp-1214012",
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"structure_string": "Cs4 Nb24 Cl60\n1.0\n9.590718 0.000000 0.000000\n0.000000 13.862034 0.000000\n0.000000 0.000000 18.308742\nCs Nb Cl\n4 24 60\ndirect\n0.815767 0.253900 0.750000 Cs\n0.184233 0.746100 0.250000 Cs\n0.815767 0.746100 0.750000 Cs\n0.184233 0.253900 0.250000 Cs\n0.077873 0.500000 0.104637 Nb\n0.922127 0.500000 0.895363 Nb\n0.077873 0.500000 0.395363 Nb\n0.922127 0.500000 0.604637 Nb\n0.144498 0.392953 0.529183 Nb\n0.855502 0.607047 0.470817 Nb\n0.144498 0.607047 0.970817 Nb\n0.855502 0.392953 0.470817 Nb\n0.855502 0.392953 0.029183 Nb\n0.144498 0.607047 0.529183 Nb\n0.855502 0.607047 0.029183 Nb\n0.144498 0.392953 0.970817 Nb\n0.331661 0.107378 0.668890 Nb\n0.668339 0.892622 0.331110 Nb\n0.331661 0.892622 0.831110 Nb\n0.668339 0.107378 0.331110 Nb\n0.668339 0.107378 0.168890 Nb\n0.331661 0.892622 0.668890 Nb\n0.668339 0.892622 0.168890 Nb\n0.331661 0.107378 0.831110 Nb\n0.546170 0.000000 0.750000 Nb\n0.453830 0.000000 0.250000 Nb\n0.119044 0.000000 0.750000 Nb\n0.880956 0.000000 0.250000 Nb\n0.328768 0.250382 0.566392 Cl\n0.671232 0.749618 0.433608 Cl\n0.328768 0.749618 0.933608 Cl\n0.671232 0.250382 0.433608 Cl\n0.671232 0.250382 0.066392 Cl\n0.328768 0.749618 0.566392 Cl\n0.671232 0.749618 0.066392 Cl\n0.328768 0.250382 0.933608 Cl\n0.079713 0.378692 0.658508 Cl\n0.920287 0.621308 0.341492 Cl\n0.079713 0.621308 0.841492 Cl\n0.920287 0.378692 0.341492 Cl\n0.920287 0.378692 0.158508 Cl\n0.079713 0.621308 0.658508 Cl\n0.920287 0.621308 0.158508 Cl\n0.079713 0.378692 0.841492 Cl\n0.586970 0.120484 0.651078 Cl\n0.413030 0.879516 0.348922 Cl\n0.586970 0.879516 0.848922 Cl\n0.413030 0.120484 0.348922 Cl\n0.413030 0.120484 0.151078 Cl\n0.586970 0.879516 0.651078 Cl\n0.413030 0.879516 0.151078 Cl\n0.586970 0.120484 0.848922 Cl\n0.336962 0.500000 0.568208 Cl\n0.663038 0.500000 0.431792 Cl\n0.336962 0.500000 0.931792 Cl\n0.663038 0.500000 0.068208 Cl\n0.342893 0.249823 0.750000 Cl\n0.657107 0.750177 0.250000 Cl\n0.342893 0.750177 0.750000 Cl\n0.657107 0.249823 0.250000 Cl\n0.329588 0.000000 0.561162 Cl\n0.670412 0.000000 0.438838 Cl\n0.329588 0.000000 0.938838 Cl\n0.670412 0.000000 0.061162 Cl\n0.818403 0.500000 0.750000 Cl\n0.181597 0.500000 0.250000 Cl\n0.831597 0.000000 0.750000 Cl\n0.168403 0.000000 0.250000 Cl\n0.265699 0.377402 0.090172 Cl\n0.734301 0.622598 0.909828 Cl\n0.265699 0.622598 0.409828 Cl\n0.734301 0.377402 0.909828 Cl\n0.734301 0.377402 0.590172 Cl\n0.265699 0.622598 0.090172 Cl\n0.734301 0.622598 0.590172 Cl\n0.265699 0.377402 0.409828 Cl\n0.076612 0.122064 0.654380 Cl\n0.923388 0.877936 0.345620 Cl\n0.076612 0.877936 0.845620 Cl\n0.923388 0.122064 0.345620 Cl\n0.923388 0.122064 0.154380 Cl\n0.076612 0.877936 0.654380 Cl\n0.923388 0.877936 0.154380 Cl\n0.076612 0.122064 0.845620 Cl\n0.000000 0.250903 0.500000 Cl\n0.000000 0.749097 0.500000 Cl\n0.000000 0.749097 0.000000 Cl\n0.000000 0.250903 0.000000 Cl\n",
"nsites": 88,
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"elements": [
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"density": 3.334978287476002,
"density_atomic": 0.03615314526508085,
"volume": 2434.0897411489213,
"volume_molar": 16.65730800417133,
"formula_full": "Cs4 Nb24 Cl60",
"formula_reduced": "Cs(Nb2Cl5)3",
"formula_anonymous": "AB6C15",
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"spacegroup": 51
},
{
"id": "mp-698292",
"created_at": "2022-09-04T14:39:41.015257Z",
"structure_string": "K2 Zr1 Cd1 H16 C8 O24\n1.0\n-5.705862 5.705862 4.500345\n5.705862 -5.705862 4.500345\n5.705862 5.705862 -4.500345\nK Zr Cd H C O\n2 1 1 16 8 24\ndirect\n0.500000 0.500000 0.000000 K\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 Zr\n0.000000 0.000000 0.000000 Cd\n0.392768 0.226924 0.655770 H\n0.571154 0.736998 0.344230 H\n0.263002 0.607232 0.834156 H\n0.773076 0.428846 0.165844 H\n0.468474 0.382887 0.589995 H\n0.792891 0.878478 0.410005 H\n0.121522 0.531526 0.914413 H\n0.617113 0.207109 0.085587 H\n0.633908 0.550085 0.427143 H\n0.122941 0.206765 0.572857 H\n0.793235 0.366092 0.916176 H\n0.449915 0.877059 0.083824 H\n0.483948 0.327706 0.332750 H\n0.994956 0.151198 0.667250 H\n0.848802 0.516052 0.843758 H\n0.672294 0.005044 0.156242 H\n0.559059 0.794533 0.775947 C\n0.018586 0.783112 0.224053 C\n0.216888 0.440941 0.235474 C\n0.205467 0.981414 0.764526 C\n0.672121 0.947723 0.722416 C\n0.225307 0.949705 0.277584 C\n0.050295 0.327879 0.275602 C\n0.052277 0.774693 0.724398 C\n0.377409 0.694060 0.694284 O\n0.999777 0.683126 0.305716 O\n0.316874 0.622591 0.316651 O\n0.305940 0.000223 0.683349 O\n0.643808 0.778507 0.889511 O\n0.888996 0.754297 0.110489 O\n0.245703 0.356192 0.134699 O\n0.221493 0.111004 0.865301 O\n0.849430 0.053152 0.792039 O\n0.261114 0.057392 0.207961 O\n0.942608 0.150570 0.203722 O\n0.946848 0.738886 0.796278 O\n0.569486 0.952995 0.607175 O\n0.345820 0.962311 0.392825 O\n0.037689 0.430514 0.383509 O\n0.047005 0.654180 0.616491 O\n0.391168 0.330680 0.648088 O\n0.682592 0.743080 0.351912 O\n0.256920 0.608832 0.939512 O\n0.669320 0.317408 0.060488 O\n0.584452 0.432569 0.441306 O\n0.991262 0.143146 0.558694 O\n0.856854 0.415548 0.848117 O\n0.567431 0.008738 0.151883 O\n",
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"formula_full": "K2 Zr1 Cd1 H16 C8 O24",
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"updated_at": "2021-11-28T01:34:38.854000Z",
"spacegroup": 82
},
{
"id": "mp-1019600",
"created_at": "2022-09-04T14:39:38.331693Z",
"structure_string": "Ce2 Zr6 O16\n1.0\n5.265880 5.232532 0.000000\n-5.265880 5.232532 0.000000\n0.000000 0.084406 5.318497\nCe Zr O\n2 6 16\ndirect\n0.630328 0.369672 0.750000 Ce\n0.369672 0.630328 0.250000 Ce\n0.621919 0.875651 0.748147 Zr\n0.378081 0.124349 0.251853 Zr\n0.124349 0.378081 0.751853 Zr\n0.875651 0.621919 0.248147 Zr\n0.118515 0.881485 0.750000 Zr\n0.881485 0.118515 0.250000 Zr\n0.377899 0.356644 0.025385 O\n0.622101 0.643356 0.974615 O\n0.643356 0.622101 0.474615 O\n0.356644 0.377899 0.525385 O\n0.355015 0.895198 0.031065 O\n0.644985 0.104802 0.968935 O\n0.617593 0.131560 0.452057 O\n0.382407 0.868440 0.547943 O\n0.868440 0.382407 0.047943 O\n0.131560 0.617593 0.952057 O\n0.104802 0.644985 0.468935 O\n0.895198 0.355015 0.531065 O\n0.901591 0.865605 0.060163 O\n0.098409 0.134395 0.939837 O\n0.134395 0.098409 0.439837 O\n0.865605 0.901591 0.560163 O\n",
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{
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"structure_string": "Sm6 F18\n1.0\n3.517557 -6.092588 0.000000\n3.517557 6.092588 0.000000\n0.000000 0.000000 6.989481\nSm F\n6 18\ndirect\n0.667796 0.667796 0.250000 Sm\n0.000000 0.667796 0.750000 Sm\n0.667796 0.000000 0.750000 Sm\n0.332204 0.000000 0.250000 Sm\n0.000000 0.332204 0.250000 Sm\n0.332204 0.332204 0.750000 Sm\n0.000000 0.000000 0.500000 F\n0.000000 0.000000 0.000000 F\n0.333333 0.666667 0.250000 F\n0.666667 0.333333 0.750000 F\n0.666667 0.333333 0.250000 F\n0.333333 0.666667 0.750000 F\n0.344234 0.000000 0.917104 F\n0.344234 0.344234 0.417104 F\n0.000000 0.655766 0.417104 F\n0.000000 0.344234 0.917104 F\n0.655766 0.655766 0.917104 F\n0.344234 0.000000 0.582896 F\n0.655766 0.655766 0.582896 F\n0.655766 0.000000 0.417104 F\n0.000000 0.344234 0.582896 F\n0.000000 0.655766 0.082896 F\n0.655766 0.000000 0.082896 F\n0.344234 0.344234 0.082896 F\n",
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{
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"structure_string": "Er4 Pb4 O14\n1.0\n0.000000 5.363160 5.363160\n5.363160 0.000000 5.363160\n5.363160 5.363160 0.000000\nEr Pb O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Er\n0.625000 0.625000 0.625000 Er\n0.625000 0.125000 0.625000 Er\n0.125000 0.625000 0.625000 Er\n0.625000 0.125000 0.125000 Pb\n0.125000 0.125000 0.125000 Pb\n0.125000 0.625000 0.125000 Pb\n0.125000 0.125000 0.625000 Pb\n0.023660 0.476340 0.476340 O\n0.773660 0.773660 0.226340 O\n0.773660 0.226340 0.226340 O\n0.750000 0.750000 0.750000 O\n0.023660 0.476340 0.023660 O\n0.476340 0.023660 0.476340 O\n0.023660 0.023660 0.476340 O\n0.500000 0.500000 0.500000 O\n0.226340 0.226340 0.773660 O\n0.226340 0.773660 0.226340 O\n0.773660 0.226340 0.773660 O\n0.476340 0.023660 0.023660 O\n0.476340 0.476340 0.023660 O\n0.226340 0.773660 0.773660 O\n",
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{
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"structure_string": "Zn2 H12 S8 O32\n1.0\n5.135299 0.000000 0.000000\n0.000000 15.507206 0.000000\n-1.834550 0.000000 8.394066\nZn H S O\n2 12 8 32\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.302917 0.980623 0.628237 H\n0.697083 0.480623 0.871763 H\n0.697083 0.019377 0.371763 H\n0.302917 0.519377 0.128237 H\n0.412206 0.737259 0.836522 H\n0.587794 0.237259 0.663478 H\n0.587794 0.262741 0.163478 H\n0.412206 0.762741 0.336522 H\n0.811381 0.739475 0.691952 H\n0.188619 0.239475 0.808048 H\n0.188619 0.260525 0.308048 H\n0.811381 0.760525 0.191952 H\n0.432571 0.087940 0.782231 S\n0.567429 0.587940 0.717769 S\n0.567429 0.912060 0.217769 S\n0.432571 0.412060 0.282231 S\n0.123587 0.837443 0.755275 S\n0.876413 0.337443 0.744725 S\n0.876413 0.162557 0.244725 S\n0.123587 0.662557 0.255275 S\n0.399308 0.181324 0.745813 O\n0.600692 0.681324 0.754187 O\n0.600692 0.818676 0.254187 O\n0.399308 0.318676 0.245813 O\n0.286746 0.062196 0.903315 O\n0.713254 0.562196 0.596685 O\n0.713254 0.937804 0.096685 O\n0.286746 0.437804 0.403315 O\n0.714437 0.063266 0.822960 O\n0.285563 0.563266 0.677040 O\n0.285563 0.936734 0.177040 O\n0.714437 0.436734 0.322960 O\n0.303879 0.045769 0.618646 O\n0.696121 0.545769 0.881354 O\n0.696121 0.954231 0.381354 O\n0.303879 0.454231 0.118646 O\n0.972240 0.892438 0.840097 O\n0.027760 0.392438 0.659903 O\n0.027760 0.107562 0.159903 O\n0.972240 0.607562 0.340097 O\n0.287686 0.878379 0.659407 O\n0.712314 0.378379 0.840593 O\n0.712314 0.121621 0.340593 O\n0.287686 0.621621 0.159407 O\n0.293822 0.778754 0.883990 O\n0.706178 0.278754 0.616010 O\n0.706178 0.221246 0.116010 O\n0.293822 0.721246 0.383990 O\n0.933999 0.777065 0.640488 O\n0.066001 0.277065 0.859512 O\n0.066001 0.222935 0.359512 O\n0.933999 0.722935 0.140488 O\n",
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