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{
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{
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"structure_string": "Ba4 Ca4 Cu6 Hg2 O17\n1.0\n-2.730860 2.730860 16.023337\n2.730860 -2.730860 16.023337\n2.730860 2.730860 -16.023337\nBa Ca Cu Hg O\n4 4 6 2 17\ndirect\n0.087553 0.087553 0.000000 Ba\n0.582028 0.582028 0.000000 Ba\n0.912447 0.912447 0.000000 Ba\n0.417972 0.417972 0.000000 Ba\n0.199401 0.199401 0.000000 Ca\n0.698282 0.698282 0.000000 Ca\n0.800599 0.800599 0.000000 Ca\n0.301718 0.301718 0.000000 Ca\n0.650448 0.150448 0.500000 Cu\n0.150448 0.650448 0.500000 Cu\n0.349552 0.849552 0.500000 Cu\n0.849552 0.349552 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.564367 0.064367 0.500000 O\n0.064367 0.564367 0.500000 O\n0.435633 0.935633 0.500000 O\n0.935633 0.435633 0.500000 O\n0.903947 0.903947 0.503218 O\n0.400729 0.400729 0.496782 O\n0.903947 0.400729 0.000000 O\n0.400729 0.903947 0.000000 O\n0.599271 0.599271 0.503218 O\n0.096053 0.096053 0.496782 O\n0.599271 0.096053 0.000000 O\n0.096053 0.599271 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Ba4 Ca4 Cu6 Hg2 O17",
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{
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{
"id": "mp-1197781",
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"structure_string": "Ba4 U8 I8 O52\n1.0\n0.000000 -6.995872 0.000000\n-8.028248 0.000000 1.088636\n-0.170429 0.000000 -22.109874\nBa U I O\n4 8 8 52\ndirect\n0.624759 0.133622 0.638994 Ba\n0.124759 0.866378 0.861006 Ba\n0.375241 0.866378 0.361006 Ba\n0.875241 0.133622 0.138994 Ba\n0.825846 0.603669 0.625618 U\n0.325846 0.396331 0.874382 U\n0.174154 0.396331 0.374382 U\n0.674154 0.603669 0.125618 U\n0.804603 0.474987 0.781327 U\n0.304603 0.525013 0.718673 U\n0.195397 0.525013 0.218673 U\n0.695397 0.474987 0.281327 U\n0.827283 0.839656 0.474313 I\n0.327283 0.160344 0.025687 I\n0.172717 0.160344 0.525687 I\n0.672717 0.839656 0.974313 I\n0.327059 0.699406 0.552111 I\n0.827059 0.300594 0.947889 I\n0.672941 0.300594 0.447889 I\n0.172941 0.699406 0.052111 I\n0.921788 0.695773 0.525767 O\n0.421788 0.304227 0.974233 O\n0.078212 0.304227 0.474233 O\n0.578212 0.695773 0.025767 O\n0.574783 0.780452 0.468514 O\n0.074783 0.219548 0.031486 O\n0.425217 0.219548 0.531486 O\n0.925217 0.780452 0.968514 O\n0.818534 0.029863 0.529383 O\n0.318534 0.970137 0.970617 O\n0.181466 0.970137 0.470617 O\n0.681466 0.029863 0.029383 O\n0.190551 0.611239 0.612735 O\n0.690551 0.388761 0.887265 O\n0.809449 0.388761 0.387265 O\n0.309449 0.611239 0.112735 O\n0.548168 0.591671 0.568957 O\n0.048168 0.408329 0.931043 O\n0.451832 0.408329 0.431043 O\n0.951832 0.591671 0.068957 O\n0.355862 0.907440 0.591649 O\n0.855862 0.092560 0.908351 O\n0.644138 0.092560 0.408351 O\n0.144138 0.907440 0.091649 O\n0.853733 0.380322 0.594342 O\n0.353733 0.619678 0.905658 O\n0.146267 0.619678 0.405658 O\n0.646267 0.380322 0.094342 O\n0.786104 0.827589 0.651523 O\n0.286104 0.172411 0.848477 O\n0.213896 0.172411 0.348477 O\n0.713896 0.827589 0.151523 O\n0.617752 0.525982 0.692601 O\n0.117752 0.474018 0.807399 O\n0.382248 0.474018 0.307399 O\n0.882248 0.525982 0.192601 O\n0.819672 0.253839 0.745693 O\n0.319672 0.746161 0.754307 O\n0.180328 0.746161 0.254307 O\n0.680328 0.253839 0.245693 O\n0.792032 0.690236 0.821399 O\n0.292032 0.309764 0.678601 O\n0.207968 0.309764 0.178601 O\n0.707968 0.690236 0.321399 O\n0.486565 0.438063 0.792868 O\n0.986565 0.561937 0.707132 O\n0.513435 0.561937 0.207132 O\n0.013435 0.438063 0.292868 O\n0.514350 0.006068 0.752717 O\n0.014350 0.993932 0.747283 O\n0.485650 0.993932 0.247283 O\n0.985650 0.006068 0.252717 O\n",
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{
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"structure_string": "K8 Fe8 F32\n1.0\n7.729068 0.000000 0.000000\n0.000000 7.934171 0.000000\n0.000000 0.000000 12.459918\nK Fe F\n8 8 32\ndirect\n0.750000 0.375717 0.025292 K\n0.250000 0.376213 0.483056 K\n0.750000 0.876213 0.016944 K\n0.250000 0.624283 0.974708 K\n0.250000 0.875717 0.474708 K\n0.750000 0.124283 0.525292 K\n0.750000 0.623787 0.516944 K\n0.250000 0.123787 0.983056 K\n0.000505 0.625595 0.248986 Fe\n0.999495 0.125595 0.251014 Fe\n0.999495 0.374405 0.751014 Fe\n0.500505 0.374405 0.751014 Fe\n0.499495 0.874405 0.748986 Fe\n0.500505 0.125595 0.251014 Fe\n0.499495 0.625595 0.248986 Fe\n0.000505 0.874405 0.748986 Fe\n0.035410 0.875622 0.251813 F\n0.450679 0.619495 0.398707 F\n0.035410 0.624378 0.751813 F\n0.451675 0.368704 0.900953 F\n0.548325 0.868704 0.599047 F\n0.750000 0.401745 0.788817 F\n0.950679 0.380505 0.601293 F\n0.464590 0.624378 0.751813 F\n0.750000 0.844428 0.785789 F\n0.049321 0.619495 0.398707 F\n0.549321 0.119495 0.101293 F\n0.535410 0.375622 0.248187 F\n0.549321 0.380505 0.601293 F\n0.950679 0.119495 0.101293 F\n0.548325 0.631296 0.099047 F\n0.451675 0.131296 0.400953 F\n0.049321 0.880505 0.898707 F\n0.250000 0.901745 0.711183 F\n0.951675 0.631296 0.099047 F\n0.750000 0.655572 0.285789 F\n0.250000 0.344428 0.714211 F\n0.964590 0.375622 0.248187 F\n0.535410 0.124378 0.748187 F\n0.951675 0.868704 0.599047 F\n0.450679 0.880505 0.898707 F\n0.464590 0.875622 0.251813 F\n0.048325 0.131296 0.400953 F\n0.250000 0.155572 0.214211 F\n0.964590 0.124378 0.748187 F\n0.250000 0.598255 0.211183 F\n0.750000 0.098255 0.288817 F\n0.048325 0.368704 0.900953 F\n",
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{
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"structure_string": "Li8 Fe4 P8 O28\n1.0\n7.849552 0.031489 0.000250\n0.031486 7.842986 -0.000617\n0.000334 -0.000815 10.125163\nLi Fe P O\n8 4 8 28\ndirect\n0.227072 0.726823 0.264406 Li\n0.227041 0.726916 0.764605 Li\n0.274252 0.225628 0.235298 Li\n0.274170 0.225572 0.735078 Li\n0.725717 0.774360 0.235329 Li\n0.725810 0.774434 0.735115 Li\n0.772891 0.273169 0.264413 Li\n0.772922 0.273089 0.764613 Li\n0.000003 0.000008 0.499394 Fe\n0.500059 0.499972 0.999047 Fe\n0.000190 0.000086 0.999313 Fe\n0.499986 0.499968 0.499350 Fe\n0.140342 0.359685 0.453286 P\n0.140194 0.359846 0.953528 P\n0.360537 0.860522 0.046716 P\n0.360477 0.860620 0.546852 P\n0.639528 0.139461 0.046691 P\n0.639492 0.139360 0.546864 P\n0.859611 0.640306 0.453302 P\n0.859816 0.640227 0.953533 P\n0.999989 0.499998 0.407772 O\n0.000001 0.500008 0.908307 O\n0.500026 0.999995 0.090913 O\n0.499996 0.999980 0.590442 O\n0.152813 0.347121 0.101388 O\n0.152569 0.347381 0.601192 O\n0.346505 0.846631 0.399064 O\n0.347071 0.847092 0.898873 O\n0.653466 0.153355 0.399075 O\n0.652865 0.152917 0.898848 O\n0.847125 0.652849 0.101395 O\n0.847410 0.652632 0.601209 O\n0.082114 0.194606 0.382567 O\n0.081254 0.195162 0.882664 O\n0.196161 0.921865 0.117804 O\n0.196527 0.922844 0.618121 O\n0.305200 0.418264 0.382622 O\n0.304693 0.419135 0.882759 O\n0.421568 0.695903 0.117746 O\n0.422299 0.696406 0.618084 O\n0.578459 0.304065 0.117765 O\n0.577632 0.303570 0.618121 O\n0.694749 0.581691 0.382656 O\n0.695353 0.580900 0.882726 O\n0.803943 0.078133 0.117703 O\n0.803447 0.077178 0.618122 O\n0.917820 0.805362 0.382585 O\n0.918834 0.804908 0.882744 O\n",
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{
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{
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