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{
"id": "mp-1214730",
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"structure_string": "Ba4 Ca2 Ga4 Cu2 F28\n1.0\n2.685606 7.038755 0.000000\n-2.685606 7.038755 0.000000\n0.000000 0.550342 14.944510\nBa Ca Ga Cu F\n4 2 4 2 28\ndirect\n0.630817 0.746060 0.880207 Ba\n0.369183 0.253940 0.119793 Ba\n0.253940 0.369183 0.619793 Ba\n0.746060 0.630817 0.380207 Ba\n0.928495 0.071505 0.750000 Ca\n0.071505 0.928495 0.250000 Ca\n0.605196 0.636246 0.624353 Ga\n0.394804 0.363754 0.375647 Ga\n0.363754 0.394804 0.875647 Ga\n0.636246 0.605196 0.124353 Ga\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.883185 0.005711 0.115477 F\n0.116815 0.994289 0.884523 F\n0.994289 0.116815 0.384523 F\n0.005711 0.883185 0.615477 F\n0.637530 0.093117 0.952991 F\n0.362470 0.906883 0.047009 F\n0.906883 0.362470 0.547009 F\n0.093117 0.637530 0.452991 F\n0.382070 0.784535 0.519203 F\n0.617930 0.215465 0.480797 F\n0.215465 0.617930 0.980797 F\n0.784535 0.382070 0.019203 F\n0.331147 0.910933 0.704914 F\n0.668853 0.089067 0.295086 F\n0.089067 0.668853 0.795086 F\n0.910933 0.331147 0.204914 F\n0.570049 0.418581 0.656005 F\n0.429951 0.581419 0.343995 F\n0.581419 0.429951 0.843995 F\n0.418581 0.570049 0.156005 F\n0.542340 0.138102 0.777600 F\n0.457660 0.861898 0.222400 F\n0.861898 0.457660 0.722400 F\n0.138102 0.542340 0.277600 F\n0.672486 0.827408 0.591741 F\n0.327514 0.172592 0.408259 F\n0.172592 0.327514 0.908259 F\n0.827408 0.672486 0.091741 F\n",
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"formula_full": "Ba4 Ca2 Ga4 Cu2 F28",
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},
{
"id": "mp-581641",
"created_at": "2022-09-04T14:45:17.004663Z",
"structure_string": "Ba4 Ca2 Fe4 Cu2 F28\n1.0\n2.723898 7.035585 0.000000\n-2.723898 7.035585 0.000000\n0.000000 0.409724 15.058842\nBa Ca Fe Cu F\n4 2 4 2 28\ndirect\n0.743177 0.880835 0.622558 Ba\n0.880835 0.743177 0.122558 Ba\n0.256823 0.119165 0.377442 Ba\n0.119165 0.256823 0.877442 Ba\n0.419894 0.580106 0.750000 Ca\n0.580106 0.419894 0.250000 Ca\n0.852403 0.905006 0.875160 Fe\n0.147597 0.094994 0.124840 Fe\n0.905006 0.852403 0.375160 Fe\n0.094994 0.147597 0.624840 Fe\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.931330 0.084575 0.343854 F\n0.600708 0.120916 0.454561 F\n0.399292 0.879084 0.545439 F\n0.160493 0.345233 0.596806 F\n0.510551 0.385445 0.615514 F\n0.614555 0.489449 0.884486 F\n0.120916 0.600708 0.954561 F\n0.915425 0.068670 0.156146 F\n0.038067 0.640766 0.777690 F\n0.839507 0.654767 0.403194 F\n0.584474 0.176355 0.789847 F\n0.654767 0.839507 0.903194 F\n0.176355 0.584474 0.289847 F\n0.415526 0.823645 0.210153 F\n0.385445 0.510551 0.115514 F\n0.961933 0.359234 0.222310 F\n0.297696 0.869689 0.019427 F\n0.068670 0.915425 0.656146 F\n0.702304 0.130311 0.980573 F\n0.869689 0.297696 0.519427 F\n0.879084 0.399292 0.045439 F\n0.823645 0.415526 0.710153 F\n0.640766 0.038067 0.277690 F\n0.130311 0.702304 0.480573 F\n0.489449 0.614555 0.384486 F\n0.084575 0.931330 0.843854 F\n0.359234 0.961933 0.722310 F\n0.345233 0.160493 0.096806 F\n",
"nsites": 40,
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"formula_full": "Ba4 Ca2 Fe4 Cu2 F28",
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},
{
"id": "mp-1214725",
"created_at": "2022-09-04T14:40:38.320911Z",
"structure_string": "Ba4 Ca2 Fe4 Co2 F28\n1.0\n2.716391 6.961843 0.000000\n-2.716391 6.961843 0.000000\n0.000000 0.337438 15.070794\nBa Ca Fe Co F\n4 2 4 2 28\ndirect\n0.644518 0.738535 0.880157 Ba\n0.355482 0.261465 0.119843 Ba\n0.261465 0.355482 0.619843 Ba\n0.738535 0.644518 0.380157 Ba\n0.941630 0.058370 0.750000 Ca\n0.058370 0.941630 0.250000 Ca\n0.611356 0.624255 0.623276 Fe\n0.388644 0.375745 0.376724 Fe\n0.375745 0.388644 0.876724 Fe\n0.624255 0.611356 0.123276 Fe\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.339480 0.911401 0.702945 F\n0.660520 0.088599 0.297055 F\n0.088599 0.660520 0.797055 F\n0.911401 0.339480 0.202945 F\n0.394980 0.769312 0.515921 F\n0.605020 0.230688 0.484079 F\n0.230688 0.605020 0.984079 F\n0.769312 0.394980 0.015921 F\n0.693566 0.806765 0.585875 F\n0.306434 0.193235 0.414125 F\n0.193235 0.306434 0.914125 F\n0.806765 0.693566 0.085875 F\n0.862218 0.025834 0.118798 F\n0.137782 0.974166 0.881202 F\n0.974166 0.137782 0.381202 F\n0.025834 0.862218 0.618798 F\n0.577449 0.400587 0.658213 F\n0.422551 0.599413 0.341787 F\n0.599413 0.422551 0.841787 F\n0.400587 0.577449 0.158213 F\n0.547378 0.128977 0.778367 F\n0.452622 0.871023 0.221633 F\n0.871023 0.452622 0.721633 F\n0.128977 0.547378 0.278367 F\n0.670929 0.079291 0.952014 F\n0.329071 0.920709 0.047986 F\n0.920709 0.329071 0.547986 F\n0.079291 0.670929 0.452014 F\n",
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"elements": [
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"formula_full": "Ba4 Ca2 Fe4 Co2 F28",
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{
"id": "mp-1045459",
"created_at": "2022-09-04T14:48:10.450641Z",
"structure_string": "Ba4 Ca2 Cu6 F28\n1.0\n5.402710 0.010509 -0.005871\n-2.687597 6.907418 -0.189842\n-0.016834 -0.032153 14.894169\nBa Ca Cu F\n4 2 6 28\ndirect\n0.129215 0.385048 0.622145 Ba\n0.258212 0.386032 0.123321 Ba\n0.870719 0.614324 0.377801 Ba\n0.745934 0.615007 0.878644 Ba\n0.416804 0.999186 0.749986 Ca\n0.581446 0.996689 0.250463 Ca\n0.097185 0.238775 0.875814 Cu\n0.901685 0.759508 0.125147 Cu\n0.142041 0.239800 0.375575 Cu\n0.858480 0.759222 0.625839 Cu\n0.502252 0.001185 0.999672 Cu\n0.499604 0.999620 0.500633 Cu\n0.920631 0.979390 0.345572 F\n0.870812 0.263451 0.455649 F\n0.127639 0.735704 0.545218 F\n0.666118 0.494714 0.594751 F\n0.610147 0.111316 0.614593 F\n0.499646 0.888679 0.885310 F\n0.395512 0.256727 0.955479 F\n0.941937 0.016112 0.155684 F\n0.359007 0.318724 0.778963 F\n0.334658 0.503415 0.408099 F\n0.825879 0.246670 0.791603 F\n0.170746 0.503111 0.908445 F\n0.418628 0.244369 0.292158 F\n0.173618 0.751257 0.210563 F\n0.504068 0.113095 0.115165 F\n0.633946 0.679004 0.224783 F\n0.143448 0.837104 0.021483 F\n0.079340 0.020202 0.655792 F\n0.869337 0.168914 0.982288 F\n0.692101 0.832496 0.521982 F\n0.603311 0.739915 0.043902 F\n0.583360 0.753820 0.710060 F\n0.957913 0.317557 0.276981 F\n0.304620 0.165530 0.480127 F\n0.389540 0.888481 0.386740 F\n0.057545 0.979033 0.844630 F\n0.045920 0.681358 0.723860 F\n0.832255 0.499862 0.092630 F\n",
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"formula_full": "Ba4 Ca2 Cu6 F28",
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{
"id": "mp-1361075",
"created_at": "2022-09-04T14:45:56.038767Z",
"structure_string": "Ba4 Ca2 Cu2 Sn4 F28\n1.0\n5.613426 0.000000 0.000000\n-2.768406 7.280202 0.000000\n-0.079814 -0.488492 15.638780\nBa Ca Cu Sn F\n4 2 2 4 28\ndirect\n0.086274 0.349432 0.621610 Ba\n0.263543 0.352123 0.127036 Ba\n0.901142 0.633258 0.375103 Ba\n0.731537 0.634866 0.875632 Ba\n0.440167 0.009381 0.753006 Ca\n0.573453 0.017149 0.254036 Ca\n0.511301 0.008948 0.999736 Cu\n0.499273 0.010451 0.499254 Cu\n0.085200 0.241103 0.879002 Sn\n0.160327 0.238734 0.379538 Sn\n0.901554 0.753917 0.123824 Sn\n0.851066 0.754502 0.623867 Sn\n0.862752 0.956574 0.335656 F\n0.876586 0.316884 0.458239 F\n0.108638 0.694754 0.549831 F\n0.629314 0.491732 0.605932 F\n0.629046 0.072190 0.617867 F\n0.553925 0.921556 0.883592 F\n0.433992 0.317493 0.955376 F\n0.910822 0.007426 0.156234 F\n0.362834 0.323554 0.774729 F\n0.380977 0.531884 0.395584 F\n0.812900 0.244415 0.775609 F\n0.142732 0.526397 0.894888 F\n0.437738 0.253261 0.269865 F\n0.175755 0.768242 0.211234 F\n0.447743 0.075484 0.115623 F\n0.642318 0.670695 0.217954 F\n0.087833 0.821772 0.014604 F\n0.093907 0.006582 0.658372 F\n0.902719 0.176840 0.000862 F\n0.729052 0.822679 0.514779 F\n0.584354 0.693646 0.048140 F\n0.594257 0.765093 0.713102 F\n0.956212 0.323702 0.271569 F\n0.277289 0.173752 0.509293 F\n0.365397 0.924164 0.383379 F\n0.094064 0.967551 0.838413 F\n0.030935 0.674001 0.719997 F\n0.866772 0.491517 0.103600 F\n",
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{
"id": "mp-1045646",
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"structure_string": "Ba4 Ca2 Cu2 Sb4 F28\n1.0\n2.774806 7.194824 0.000000\n-2.774806 7.194824 0.000000\n0.000000 0.219502 16.288181\nBa Ca Cu Sb F\n4 2 2 4 28\ndirect\n0.736497 0.902853 0.623338 Ba\n0.902853 0.736497 0.123338 Ba\n0.263503 0.097147 0.376662 Ba\n0.097147 0.263503 0.876662 Ba\n0.446431 0.553569 0.750000 Ca\n0.553569 0.446431 0.250000 Ca\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.838054 0.930947 0.876591 Sb\n0.161946 0.069053 0.123409 Sb\n0.930947 0.838054 0.376591 Sb\n0.069053 0.161946 0.623409 Sb\n0.898974 0.141023 0.331835 F\n0.597165 0.103233 0.455882 F\n0.402835 0.896767 0.544118 F\n0.139883 0.375287 0.607862 F\n0.578228 0.363282 0.612004 F\n0.636718 0.421772 0.887996 F\n0.103233 0.597165 0.955882 F\n0.858977 0.101026 0.168165 F\n0.029775 0.641463 0.789360 F\n0.860117 0.624713 0.392138 F\n0.574815 0.174207 0.765734 F\n0.624713 0.860117 0.892138 F\n0.174207 0.574815 0.265734 F\n0.425185 0.825793 0.234266 F\n0.363282 0.578228 0.112004 F\n0.970225 0.358537 0.210640 F\n0.306491 0.854033 0.988053 F\n0.101026 0.858977 0.668165 F\n0.693509 0.145967 0.011947 F\n0.854033 0.306491 0.488053 F\n0.896767 0.402835 0.044118 F\n0.825793 0.425185 0.734266 F\n0.641463 0.029775 0.289360 F\n0.145967 0.693509 0.511947 F\n0.421772 0.636718 0.387996 F\n0.141023 0.898974 0.831835 F\n0.358537 0.970225 0.710640 F\n0.375287 0.139883 0.107862 F\n",
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{
"id": "mp-1046122",
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"structure_string": "Ba4 Ca2 Cu2 Ni4 F28\n1.0\n5.401245 0.000000 0.000000\n-2.657787 6.881731 0.000000\n-0.100318 -0.581329 14.868427\nBa Ca Cu Ni F\n4 2 2 4 28\ndirect\n0.133172 0.383413 0.625207 Ba\n0.246245 0.383454 0.121773 Ba\n0.868268 0.612096 0.378618 Ba\n0.749630 0.611600 0.876103 Ba\n0.420617 0.006047 0.752352 Ca\n0.582358 0.004506 0.251766 Ca\n0.498831 0.004975 0.999888 Cu\n0.501176 0.000775 0.500587 Cu\n0.101046 0.237047 0.875839 Ni\n0.898897 0.761835 0.124448 Ni\n0.141045 0.240911 0.375915 Ni\n0.858355 0.759616 0.625019 Ni\n0.931896 0.988732 0.345722 F\n0.874305 0.265746 0.454799 F\n0.126473 0.735356 0.546078 F\n0.670651 0.499638 0.591357 F\n0.612906 0.110530 0.615913 F\n0.498594 0.886232 0.885152 F\n0.391504 0.239181 0.956889 F\n0.944683 0.017121 0.157339 F\n0.372385 0.319319 0.775482 F\n0.329636 0.496052 0.406116 F\n0.831394 0.246857 0.792154 F\n0.180249 0.501241 0.911286 F\n0.412786 0.245101 0.293133 F\n0.167151 0.752107 0.205432 F\n0.498621 0.112076 0.117587 F\n0.639819 0.684435 0.222224 F\n0.132199 0.831707 0.020083 F\n0.073094 0.015618 0.655195 F\n0.863746 0.166401 0.985020 F\n0.696648 0.830571 0.517135 F\n0.605824 0.748084 0.045863 F\n0.584734 0.753720 0.705408 F\n0.952287 0.320122 0.275743 F\n0.305525 0.168017 0.483447 F\n0.388086 0.886216 0.384982 F\n0.054392 0.975790 0.842498 F\n0.043859 0.681278 0.722003 F\n0.820323 0.500942 0.090099 F\n",
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