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{
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"structure_string": "Ti2 Cd2 Fe2 P6 O24\n1.0\n7.665218 -4.326770 0.000000\n7.665218 4.326770 0.000000\n5.222896 0.000000 7.085045\nTi Cd Fe P O\n2 2 2 6 24\ndirect\n0.146917 0.146917 0.146917 Ti\n0.646917 0.646917 0.646917 Ti\n0.998781 0.998781 0.998781 Cd\n0.498781 0.498781 0.498781 Cd\n0.353486 0.353486 0.353486 Fe\n0.853486 0.853486 0.853486 Fe\n0.749999 0.041715 0.460340 P\n0.041715 0.460340 0.749999 P\n0.460340 0.749999 0.041715 P\n0.541715 0.249999 0.960340 P\n0.960340 0.541715 0.249999 P\n0.249999 0.960340 0.541715 P\n0.302669 0.118948 0.503830 O\n0.503830 0.302669 0.118948 O\n0.919371 0.057185 0.269936 O\n0.118948 0.503830 0.302669 O\n0.802669 0.003830 0.618948 O\n0.582326 0.229103 0.441260 O\n0.057185 0.269936 0.919371 O\n0.229103 0.441260 0.582326 O\n0.375576 0.199164 0.999395 O\n0.441260 0.582326 0.229103 O\n0.729103 0.082326 0.941260 O\n0.999395 0.375576 0.199164 O\n0.003830 0.618948 0.802669 O\n0.269936 0.919371 0.057185 O\n0.557185 0.419371 0.769936 O\n0.618948 0.802669 0.003830 O\n0.769936 0.557185 0.419371 O\n0.941260 0.729103 0.082326 O\n0.419371 0.769936 0.557185 O\n0.199164 0.999395 0.375576 O\n0.875576 0.499395 0.699164 O\n0.082326 0.941260 0.729103 O\n0.499395 0.699164 0.875576 O\n0.699164 0.875576 0.499395 O\n",
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{
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"structure_string": "Li16 Fe2 O10 F2\n1.0\n2.811457 -4.869587 0.000000\n2.811457 4.869587 0.000000\n0.000000 0.000000 10.977960\nLi Fe O F\n16 2 10 2\ndirect\n0.971534 0.687739 0.776265 Li\n0.017061 0.623422 0.122752 Li\n0.982939 0.376578 0.622752 Li\n0.028466 0.312261 0.276265 Li\n0.333333 0.666667 0.417531 Li\n0.333333 0.666667 0.927720 Li\n0.312261 0.283794 0.776265 Li\n0.376578 0.393639 0.122752 Li\n0.623422 0.606361 0.622752 Li\n0.283794 0.971534 0.276265 Li\n0.687739 0.716206 0.276265 Li\n0.393639 0.017061 0.622752 Li\n0.666667 0.333333 0.917531 Li\n0.666667 0.333333 0.427720 Li\n0.606361 0.982939 0.122752 Li\n0.716206 0.028466 0.776265 Li\n0.000000 0.000000 0.495067 Fe\n0.000000 0.000000 0.995067 Fe\n0.001740 0.677314 0.950089 O\n0.998260 0.322686 0.450089 O\n0.333333 0.666667 0.214854 O\n0.000000 0.000000 0.175470 O\n0.000000 0.000000 0.675470 O\n0.322686 0.324426 0.950089 O\n0.324426 0.001740 0.450089 O\n0.677314 0.675574 0.450089 O\n0.666667 0.333333 0.714854 O\n0.675574 0.998260 0.950089 O\n0.333333 0.666667 0.707744 F\n0.666667 0.333333 0.207744 F\n",
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"formula_full": "Li16 Fe2 O10 F2",
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"spacegroup": 173
},
{
"id": "mp-1047829",
"created_at": "2022-09-04T14:42:20.301038Z",
"structure_string": "Ba1 Ni4 O8\n1.0\n2.742269 -4.749750 0.000000\n2.742269 4.749750 0.000000\n0.000000 0.000000 7.739083\nBa Ni O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.764748 Ni\n0.666667 0.333333 0.764748 Ni\n0.333333 0.666667 0.235252 Ni\n0.666667 0.333333 0.235252 Ni\n0.359774 0.359774 0.707170 O\n0.640226 0.000000 0.707170 O\n0.000000 0.640226 0.707170 O\n0.640226 0.640226 0.292830 O\n0.000000 0.359774 0.292830 O\n0.359774 0.000000 0.292830 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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{
"id": "mp-1013830",
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"structure_string": "Na2 Co6 P6 O26\n1.0\n6.196085 0.000000 0.000000\n0.000000 7.488000 0.000000\n0.000000 1.799975 10.425166\nNa Co P O\n2 6 6 26\ndirect\n0.750000 0.327792 0.197492 Na\n0.250000 0.672208 0.802508 Na\n0.250000 0.627304 0.196202 Co\n0.750000 0.372696 0.803798 Co\n0.250000 0.219896 0.443213 Co\n0.500000 0.000000 0.000000 Co\n0.750000 0.780104 0.556787 Co\n0.000000 0.000000 0.000000 Co\n0.250000 0.781469 0.475826 P\n0.750000 0.218531 0.524174 P\n0.250000 0.253515 0.764260 P\n0.750000 0.746485 0.235740 P\n0.750000 0.695341 0.885881 P\n0.250000 0.304659 0.114119 P\n0.750000 0.658007 0.744601 O\n0.552033 0.256385 0.432466 O\n0.250000 0.194538 0.633829 O\n0.542268 0.799406 0.909653 O\n0.750000 0.353983 0.616884 O\n0.750000 0.117881 0.917981 O\n0.250000 0.646017 0.383116 O\n0.042268 0.200594 0.090347 O\n0.250000 0.978334 0.402403 O\n0.750000 0.021666 0.597597 O\n0.054183 0.372069 0.789279 O\n0.250000 0.882119 0.082019 O\n0.554183 0.627931 0.210721 O\n0.750000 0.498696 0.961017 O\n0.750000 0.805462 0.366171 O\n0.457732 0.200594 0.090347 O\n0.947967 0.256385 0.432466 O\n0.447967 0.743615 0.567534 O\n0.445817 0.372069 0.789279 O\n0.250000 0.341993 0.255399 O\n0.750000 0.917663 0.127894 O\n0.250000 0.082337 0.872106 O\n0.945817 0.627931 0.210721 O\n0.957732 0.799406 0.909653 O\n0.052033 0.743615 0.567534 O\n0.250000 0.501304 0.038983 O\n",
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"formula_full": "Na2 Co6 P6 O26",
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{
"id": "mp-1181556",
"created_at": "2022-09-04T14:41:55.688857Z",
"structure_string": "Cu2 N4 Cl8 O4\n1.0\n6.947782 0.000000 0.000000\n0.086226 8.134504 0.000000\n2.399975 0.019288 7.807882\nCu N Cl O\n2 4 8 4\ndirect\n0.496738 0.500256 0.499687 Cu\n0.003849 0.000196 0.000207 Cu\n0.247157 0.005066 0.496145 N\n0.757323 0.492831 0.993603 N\n0.752685 0.993483 0.503425 N\n0.238597 0.506782 0.008102 N\n0.486532 0.680049 0.306403 Cl\n0.507166 0.320293 0.692853 Cl\n0.998243 0.809240 0.818651 Cl\n0.009623 0.191160 0.181737 Cl\n0.929346 0.643621 0.336942 Cl\n0.064754 0.356060 0.661812 Cl\n0.434417 0.842540 0.857536 Cl\n0.572364 0.156718 0.143381 Cl\n0.218291 0.470508 0.522265 O\n0.728263 0.035020 0.012548 O\n0.774943 0.530344 0.477444 O\n0.279708 0.965834 0.987263 O\n",
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"formula_full": "Cu2 N4 Cl8 O4",
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{
"id": "mp-1278428",
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"structure_string": "Li2 V6 O8\n1.0\n2.133306 -4.331373 2.135479\n4.310616 0.002158 -4.310492\n2.137138 4.333005 2.134932\nLi V O\n2 6 8\ndirect\n0.000001 0.999978 0.999998 Li\n0.500001 0.500017 0.499999 Li\n0.499921 0.754135 0.000036 V\n0.000057 0.246945 0.499936 V\n0.999935 0.753051 0.500070 V\n0.500082 0.245871 0.999965 V\n0.499995 0.000020 0.500003 V\n0.000006 0.499957 0.000005 V\n0.754166 0.258280 0.755530 O\n0.245862 0.741716 0.244463 O\n0.245901 0.258243 0.244356 O\n0.754071 0.741749 0.755646 O\n0.251403 0.999918 0.752130 O\n0.760201 0.499941 0.235629 O\n0.239798 0.500220 0.764367 O\n0.748599 0.999960 0.247867 O\n",
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{
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"structure_string": "Ba6 Ni2 Sb2 Ru2 O18\n1.0\n2.942898 -5.097249 0.000000\n2.942898 5.097249 0.000000\n0.000000 0.000000 14.542603\nBa Ni Sb Ru O\n6 2 2 2 18\ndirect\n0.666667 0.333333 0.590506 Ba\n0.333333 0.666667 0.409494 Ba\n0.333333 0.666667 0.085640 Ba\n0.666667 0.333333 0.914360 Ba\n0.000000 0.000000 0.249273 Ba\n0.000000 0.000000 0.750727 Ba\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.333333 0.666667 0.843578 Sb\n0.666667 0.333333 0.156422 Sb\n0.666667 0.333333 0.350694 Ru\n0.333333 0.666667 0.649306 Ru\n0.341266 0.170633 0.086680 O\n0.829367 0.170633 0.086680 O\n0.829367 0.658734 0.086680 O\n0.658734 0.829367 0.913320 O\n0.170633 0.829367 0.913320 O\n0.170633 0.341266 0.913320 O\n0.658008 0.829004 0.580702 O\n0.170996 0.829004 0.580702 O\n0.170996 0.341992 0.580702 O\n0.341992 0.170996 0.419298 O\n0.829004 0.170996 0.419298 O\n0.829004 0.658008 0.419298 O\n0.965297 0.482648 0.253115 O\n0.517352 0.482648 0.253115 O\n0.517352 0.034703 0.253115 O\n0.034703 0.517352 0.746885 O\n0.482648 0.517352 0.746885 O\n0.482648 0.965297 0.746885 O\n",
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{
"id": "mp-1175601",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.866034 0.000000 0.000000\n-2.917046 -5.102126 0.000000\n-2.911431 1.442032 -9.574877\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.493976 0.245801 0.245224 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.481206 0.731801 0.237803 Li\n0.500000 0.500000 0.500000 Li\n0.518794 0.268199 0.762197 Li\n0.506024 0.754199 0.754776 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.996745 0.741663 0.245991 Co\n0.003255 0.258337 0.754009 Co\n0.995242 0.250923 0.242710 Co\n0.000000 0.000000 0.500000 Co\n0.004758 0.749077 0.757290 Co\n0.236162 0.119454 0.880637 O\n0.223559 0.873722 0.125128 O\n0.231590 0.612635 0.378293 O\n0.229454 0.625515 0.862206 O\n0.228649 0.342787 0.119454 O\n0.203379 0.102220 0.371467 O\n0.217564 0.854658 0.608271 O\n0.234731 0.387170 0.623662 O\n0.763838 0.880546 0.119363 O\n0.765269 0.612830 0.376338 O\n0.768410 0.387365 0.621707 O\n0.770546 0.374485 0.137794 O\n0.782436 0.145342 0.391729 O\n0.796621 0.897780 0.628533 O\n0.771351 0.657213 0.880546 O\n0.776441 0.126278 0.874872 O\n",
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{
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{
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{
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"structure_string": "Mn2 H36 C8 N16 Cl8 O8\n1.0\n11.508285 0.000000 0.000000\n0.000000 6.419083 0.000000\n0.000000 3.686267 11.385523\nMn H C N Cl O\n2 36 8 16 8 8\ndirect\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.785759 0.206021 0.500813 H\n0.714241 0.206021 0.000813 H\n0.214241 0.793979 0.499187 H\n0.285759 0.793979 0.999187 H\n0.888206 0.365333 0.504088 H\n0.611794 0.365333 0.004088 H\n0.111794 0.634667 0.495912 H\n0.388206 0.634667 0.995912 H\n0.712071 0.205794 0.791743 H\n0.787929 0.205794 0.291743 H\n0.287929 0.794206 0.208257 H\n0.212071 0.794206 0.708257 H\n0.824334 0.182914 0.696267 H\n0.675666 0.182914 0.196267 H\n0.175666 0.817086 0.303733 H\n0.324334 0.817086 0.803733 H\n0.006240 0.166880 0.744844 H\n0.493760 0.166880 0.244844 H\n0.993760 0.833120 0.255156 H\n0.506240 0.833120 0.755156 H\n0.266699 0.263002 0.862782 H\n0.233301 0.263002 0.362782 H\n0.733301 0.736998 0.137218 H\n0.766699 0.736998 0.637218 H\n0.193379 0.222975 0.741463 H\n0.306621 0.222975 0.241463 H\n0.806621 0.777025 0.258537 H\n0.693379 0.777025 0.758537 H\n0.157229 0.313990 0.017218 H\n0.342771 0.313990 0.517218 H\n0.842771 0.686010 0.982782 H\n0.657229 0.686010 0.482782 H\n0.002584 0.293015 0.012296 H\n0.497416 0.293015 0.512296 H\n0.997416 0.706985 0.987704 H\n0.502584 0.706985 0.487704 H\n0.876999 0.226036 0.852309 C\n0.623001 0.226036 0.352309 C\n0.123001 0.773964 0.147691 C\n0.376999 0.773964 0.647691 C\n0.089605 0.250992 0.874347 C\n0.410395 0.250992 0.374347 C\n0.910395 0.749008 0.125653 C\n0.589605 0.749008 0.625653 C\n0.799041 0.202400 0.774587 N\n0.700959 0.202400 0.274587 N\n0.200959 0.797600 0.225413 N\n0.299041 0.797600 0.725413 N\n0.992232 0.215095 0.817875 N\n0.507768 0.215095 0.317875 N\n0.007768 0.784905 0.182125 N\n0.492232 0.784905 0.682125 N\n0.191080 0.238648 0.823909 N\n0.308920 0.238648 0.323909 N\n0.808920 0.761352 0.176091 N\n0.691080 0.761352 0.676091 N\n0.082495 0.294248 0.975630 N\n0.417505 0.294248 0.475630 N\n0.917505 0.705752 0.024370 N\n0.582495 0.705752 0.524370 N\n0.000042 0.793773 0.709438 Cl\n0.499958 0.793773 0.209438 Cl\n0.999958 0.206227 0.290562 Cl\n0.500042 0.206227 0.790562 Cl\n0.139523 0.270694 0.544931 Cl\n0.360477 0.270694 0.044931 Cl\n0.860477 0.729306 0.455069 Cl\n0.639523 0.729306 0.955069 Cl\n0.866006 0.208504 0.533490 O\n0.633994 0.208504 0.033490 O\n0.133994 0.791496 0.466510 O\n0.366006 0.791496 0.966510 O\n0.852199 0.253804 0.949154 O\n0.647801 0.253804 0.449154 O\n0.147801 0.746196 0.050846 O\n0.352199 0.746196 0.550846 O\n",
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.961141 0.000000 0.000000\n0.127855 5.074579 0.000000\n0.845417 0.421654 14.349558\nLi Mn Co O\n7 2 3 12\ndirect\n0.008526 0.349546 0.167828 Li\n0.493738 0.164611 0.333106 Li\n0.996519 0.997497 0.498777 Li\n0.499107 0.832538 0.665654 Li\n0.997215 0.661487 0.831787 Li\n0.505391 0.506612 0.005394 Li\n0.490928 0.819032 0.164967 Li\n0.001334 0.989015 0.006114 Mn\n0.002297 0.337472 0.664936 Mn\n0.994049 0.672956 0.326502 Co\n0.496273 0.504053 0.497860 Co\n0.512620 0.172204 0.834837 Co\n0.477653 0.143859 0.073424 O\n0.002293 0.965037 0.261506 O\n0.525439 0.807786 0.416437 O\n0.026718 0.650334 0.581956 O\n0.534821 0.491516 0.749118 O\n0.022909 0.308773 0.914491 O\n0.469522 0.505750 0.257033 O\n0.971720 0.370961 0.415429 O\n0.468613 0.187842 0.579507 O\n0.984787 0.017977 0.751177 O\n0.525967 0.858292 0.925900 O\n0.991562 0.684851 0.076261 O\n",
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}