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{
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{
"id": "mp-1235867",
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"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n5.963607 0.000019 -0.000097\n-2.981787 5.164628 -0.000024\n-0.000091 -0.000152 15.559775\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.333364 0.666692 0.380871 Ba\n0.333321 0.666656 0.787246 Ba\n0.666649 0.333319 0.640524 Ba\n0.666670 0.333337 0.918687 Ba\n0.333347 0.666678 0.035941 Ba\n0.666673 0.333339 0.207197 Ba\n0.333321 0.666657 0.209443 Li\n0.999999 0.999999 0.817329 Nb\n0.000000 0.000001 0.182869 Nb\n0.000004 0.000001 0.001057 Ir\n0.666668 0.333331 0.425285 Cl\n0.333327 0.666663 0.581633 Cl\n0.154898 0.309793 0.912971 O\n0.326965 0.163483 0.759014 O\n0.163999 0.327998 0.246937 O\n0.836508 0.673028 0.759011 O\n0.836510 0.163479 0.759012 O\n0.848269 0.696534 0.088329 O\n0.163994 0.836000 0.246933 O\n0.303473 0.151737 0.088335 O\n0.848271 0.151735 0.088331 O\n0.690208 0.845103 0.912968 O\n0.671999 0.835999 0.246928 O\n0.154897 0.845104 0.912970 O\n",
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"formula_full": "Ba6 Li1 Nb2 Ir1 Cl2 O12",
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{
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"structure_string": "U2 H48 C16 N4 Cl8 O4\n1.0\n9.334212 0.000000 0.000000\n0.000000 9.334212 0.000000\n0.000000 0.000000 12.242772\nU H C N Cl O\n2 48 16 4 8 4\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.472011 0.155677 0.126276 H\n0.527989 0.844323 0.126276 H\n0.027989 0.655677 0.626276 H\n0.972011 0.344323 0.626276 H\n0.527989 0.844323 0.873724 H\n0.472011 0.155677 0.873724 H\n0.972011 0.344323 0.373724 H\n0.027989 0.655677 0.373724 H\n0.155677 0.472011 0.126276 H\n0.844323 0.527989 0.126276 H\n0.655677 0.027989 0.626276 H\n0.344323 0.972011 0.626276 H\n0.844323 0.527989 0.873724 H\n0.155677 0.472011 0.873724 H\n0.344323 0.972011 0.373724 H\n0.655677 0.027989 0.373724 H\n0.598304 0.203273 0.230871 H\n0.401696 0.796727 0.230871 H\n0.901696 0.703273 0.730871 H\n0.098304 0.296727 0.730871 H\n0.401696 0.796727 0.769129 H\n0.598304 0.203273 0.769129 H\n0.098304 0.296727 0.269129 H\n0.901696 0.703273 0.269129 H\n0.203273 0.598304 0.230871 H\n0.796727 0.401696 0.230871 H\n0.703273 0.901696 0.730871 H\n0.296727 0.098304 0.730871 H\n0.796727 0.401696 0.769129 H\n0.203273 0.598304 0.769129 H\n0.296727 0.098304 0.269129 H\n0.703273 0.901696 0.269129 H\n0.645683 0.071730 0.128989 H\n0.354317 0.928270 0.128989 H\n0.854317 0.571730 0.628989 H\n0.145683 0.428270 0.628989 H\n0.354317 0.928270 0.871011 H\n0.645683 0.071730 0.871011 H\n0.145683 0.428270 0.371011 H\n0.854317 0.571730 0.371011 H\n0.071730 0.645683 0.128989 H\n0.928270 0.354317 0.128989 H\n0.571730 0.854317 0.628989 H\n0.428270 0.145683 0.628989 H\n0.928270 0.354317 0.871011 H\n0.071730 0.645683 0.871011 H\n0.428270 0.145683 0.371011 H\n0.571730 0.854317 0.371011 H\n0.559089 0.116692 0.178604 C\n0.440911 0.883308 0.178604 C\n0.940911 0.616692 0.678604 C\n0.059089 0.383308 0.678604 C\n0.440911 0.883308 0.821396 C\n0.559089 0.116692 0.821396 C\n0.059089 0.383308 0.321396 C\n0.940911 0.616692 0.321396 C\n0.116692 0.559089 0.178604 C\n0.883308 0.440911 0.178604 C\n0.616692 0.940911 0.678604 C\n0.383308 0.059089 0.678604 C\n0.883308 0.440911 0.821396 C\n0.116692 0.559089 0.821396 C\n0.383308 0.059089 0.321396 C\n0.616692 0.940911 0.321396 C\n0.500000 0.000000 0.250000 N\n0.000000 0.500000 0.750000 N\n0.500000 0.000000 0.750000 N\n0.000000 0.500000 0.250000 N\n0.500000 0.500000 0.282920 Cl\n0.000000 0.000000 0.782920 Cl\n0.500000 0.500000 0.717080 Cl\n0.000000 0.000000 0.217080 Cl\n0.703973 0.296027 0.500000 Cl\n0.296027 0.703973 0.500000 Cl\n0.796027 0.796027 0.000000 Cl\n0.203973 0.203973 0.000000 Cl\n0.362263 0.362263 0.500000 O\n0.637737 0.637737 0.500000 O\n0.137737 0.862263 0.000000 O\n0.862263 0.137737 0.000000 O\n",
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{
"id": "mp-1233092",
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"structure_string": "Mg1 H4 C4 S4 O12 F12\n1.0\n-5.324687 0.083424 1.124654\n0.443911 0.209715 -9.196971\n0.237269 -12.602487 0.285145\nMg H C S O F\n1 4 4 4 12 12\ndirect\n0.481225 0.490063 0.488968 Mg\n0.489869 0.501322 0.775331 H\n0.992352 0.994663 0.782634 H\n0.518939 0.498225 0.215293 H\n0.014445 0.003554 0.215144 H\n0.389023 0.729100 0.943561 C\n0.918880 0.190971 0.602811 C\n0.611647 0.262678 0.050284 C\n0.058188 0.810865 0.404862 C\n0.541992 0.741260 0.811132 S\n0.070090 0.226959 0.740406 S\n0.458444 0.257343 0.182478 S\n0.941940 0.773169 0.262044 S\n0.626832 0.591467 0.804589 O\n0.139857 0.075263 0.757701 O\n0.380514 0.409397 0.185338 O\n0.867426 0.921939 0.239288 O\n0.772284 0.860135 0.827461 O\n0.307815 0.337644 0.729527 O\n0.224493 0.140804 0.167891 O\n0.706779 0.657905 0.264591 O\n0.352282 0.746774 0.731419 O\n0.881951 0.253977 0.810187 O\n0.646288 0.252175 0.263084 O\n0.149383 0.751656 0.201391 O\n0.296384 0.850137 0.960235 F\n0.859479 0.317369 0.572855 F\n0.700899 0.139968 0.036444 F\n0.106586 0.684889 0.441558 F\n0.198086 0.602999 0.942480 F\n0.705359 0.078404 0.603300 F\n0.804700 0.387483 0.049645 F\n0.273479 0.922686 0.411748 F\n0.561868 0.725645 0.021423 F\n0.080124 0.153595 0.533962 F\n0.439708 0.264708 0.971719 F\n0.880390 0.849953 0.463883 F\n",
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{
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"structure_string": "Ba1 Mg1 Al3 P2 H2 O14\n1.0\n5.302889 3.322761 -3.616550\n-5.304704 3.325982 3.615801\n0.246315 -0.000868 7.645605\nBa Mg Al P H O\n1 1 3 2 2 14\ndirect\n0.943331 0.057578 0.974021 Ba\n0.237939 0.760820 0.150548 Mg\n0.990443 0.009352 0.514614 Al\n0.504027 0.008031 0.492658 Al\n0.991374 0.495644 0.492477 Al\n0.279763 0.720155 0.857356 P\n0.716562 0.282712 0.112875 P\n0.392736 0.606970 0.544575 H\n0.660484 0.338870 0.620826 H\n0.366295 0.633162 0.093641 O\n0.655905 0.343211 0.882468 O\n0.143637 0.856221 0.809884 O\n0.860085 0.139590 0.225813 O\n0.112930 0.508001 0.767058 O\n0.492184 0.886760 0.767435 O\n0.484741 0.118666 0.194934 O\n0.880668 0.514585 0.194878 O\n0.302639 0.696970 0.451098 O\n0.686207 0.313167 0.520269 O\n0.741820 0.924949 0.587465 O\n0.074779 0.258025 0.587397 O\n0.974125 0.794213 0.409378 O\n0.205313 0.025098 0.409760 O\n",
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{
"id": "mp-1210396",
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"structure_string": "Na1 Cu5 Sb2 As6 H18 O34\n1.0\n7.177277 0.000000 0.000000\n-0.683695 10.002498 0.000000\n-2.715875 -3.535479 10.046641\nNa Cu Sb As H O\n1 5 2 6 18 34\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Cu\n0.077775 0.389025 0.181069 Cu\n0.922225 0.610975 0.818931 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.206744 0.197916 0.352036 As\n0.793256 0.802084 0.647964 As\n0.647312 0.354206 0.227061 As\n0.352688 0.645794 0.772939 As\n0.160894 0.704618 0.350542 As\n0.839106 0.295382 0.649458 As\n0.345296 0.054635 0.939646 H\n0.654704 0.945365 0.060354 H\n0.182266 0.029038 0.808893 H\n0.817734 0.970962 0.191107 H\n0.188037 0.257518 0.972821 H\n0.811963 0.742482 0.027179 H\n0.315959 0.904577 0.175842 H\n0.684041 0.095423 0.824158 H\n0.310231 0.797666 0.036583 H\n0.689769 0.202334 0.963417 H\n0.535028 0.147358 0.254311 H\n0.464972 0.852642 0.745689 H\n0.054990 0.369792 0.936719 H\n0.945010 0.630208 0.063281 H\n0.283668 0.291297 0.772200 H\n0.716332 0.708703 0.227800 H\n0.502676 0.693750 0.238554 H\n0.497324 0.306250 0.761446 H\n0.277238 0.353956 0.480419 O\n0.722762 0.646044 0.519581 O\n0.625904 0.189776 0.641275 O\n0.374096 0.810224 0.358725 O\n0.020989 0.186789 0.646066 O\n0.979012 0.813211 0.353934 O\n0.095261 0.588757 0.191894 O\n0.904739 0.411243 0.808106 O\n0.259764 0.883042 0.080783 O\n0.740236 0.116958 0.919217 O\n0.486684 0.426040 0.310300 O\n0.513316 0.573960 0.689700 O\n0.008691 0.096130 0.365404 O\n0.991309 0.903870 0.634596 O\n0.205414 0.635565 0.475498 O\n0.794586 0.364435 0.524502 O\n0.103519 0.585359 0.694778 O\n0.896481 0.414641 0.305222 O\n0.282508 0.024803 0.576569 O\n0.717492 0.975197 0.423431 O\n0.604985 0.168165 0.193308 O\n0.395015 0.831835 0.806692 O\n0.134093 0.204266 0.194878 O\n0.865907 0.795734 0.805122 O\n0.156948 0.354564 0.009560 O\n0.843052 0.645436 0.990440 O\n0.394175 0.091131 0.356841 O\n0.605825 0.908869 0.643159 O\n0.589708 0.646822 0.188618 O\n0.410292 0.353178 0.811382 O\n0.613355 0.358428 0.068260 O\n0.386645 0.641572 0.931740 O\n0.226096 0.087810 0.903028 O\n0.773904 0.912190 0.096972 O\n",
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{
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{
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}