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{
"id": "mp-1173548",
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"structure_string": "Pr6 Zn4 As12\n1.0\n4.125486 0.000000 0.000000\n0.000000 10.265344 0.000000\n0.000000 0.000000 11.953949\nPr Zn As\n6 4 12\ndirect\n0.750000 0.264122 0.750000 Pr\n0.750000 0.268508 0.414354 Pr\n0.250000 0.731492 0.914354 Pr\n0.250000 0.731492 0.585646 Pr\n0.250000 0.735878 0.250000 Pr\n0.750000 0.268508 0.085646 Pr\n0.250000 0.003409 0.096068 Zn\n0.250000 0.003409 0.403932 Zn\n0.750000 0.996591 0.596068 Zn\n0.750000 0.996591 0.903932 Zn\n0.750000 0.502288 0.250000 As\n0.750000 0.498290 0.916157 As\n0.750000 0.837041 0.750000 As\n0.750000 0.845023 0.418729 As\n0.250000 0.154977 0.918729 As\n0.250000 0.154977 0.581271 As\n0.250000 0.162959 0.250000 As\n0.250000 0.501710 0.083843 As\n0.250000 0.497712 0.750000 As\n0.250000 0.501710 0.416157 As\n0.750000 0.498290 0.583843 As\n0.750000 0.845023 0.081271 As\n",
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{
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{
"id": "mp-1185630",
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{
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"structure_string": "Cr2 F10\n1.0\n1.498149 -5.762605 0.000000\n1.498149 5.762605 0.000000\n0.000000 0.000000 11.887624\nCr F\n2 10\ndirect\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.706289 0.293711 0.250000 F\n0.293711 0.706289 0.750000 F\n0.942894 0.057106 0.587981 F\n0.057106 0.942894 0.412019 F\n0.628263 0.371737 0.919322 F\n0.371737 0.628263 0.080678 F\n0.371737 0.628263 0.419322 F\n0.628263 0.371737 0.580678 F\n0.942894 0.057106 0.912019 F\n0.057106 0.942894 0.087981 F\n",
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{
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"structure_string": "Re18 Mo12\n1.0\n6.799819 -6.803510 0.000000\n6.799819 6.803510 0.000000\n0.000000 0.000000 5.057610\nRe Mo\n18 12\ndirect\n0.099910 0.099910 0.499426 Re\n0.900090 0.900090 0.499426 Re\n0.599636 0.400364 0.001614 Re\n0.400364 0.599636 0.001614 Re\n0.762437 0.432449 0.500859 Re\n0.237563 0.567551 0.500859 Re\n0.261869 0.066551 0.998603 Re\n0.738131 0.933449 0.998603 Re\n0.567551 0.237563 0.500859 Re\n0.432449 0.762437 0.500859 Re\n0.933449 0.738131 0.998603 Re\n0.066551 0.261869 0.998603 Re\n0.817191 0.182809 0.748911 Re\n0.182809 0.817191 0.748911 Re\n0.683389 0.683389 0.749834 Re\n0.316611 0.316611 0.749834 Re\n0.182548 0.817452 0.251137 Re\n0.817452 0.182548 0.251137 Re\n0.036360 0.366755 0.499601 Mo\n0.963640 0.633245 0.499601 Mo\n0.537749 0.132692 0.000004 Mo\n0.462251 0.867308 0.000004 Mo\n0.633245 0.963640 0.499601 Mo\n0.366755 0.036360 0.499601 Mo\n0.867308 0.462251 0.000004 Mo\n0.132692 0.537749 0.000004 Mo\n0.500000 0.500000 0.505082 Mo\n0.000000 0.000000 0.000492 Mo\n0.316974 0.316974 0.248156 Mo\n0.683026 0.683026 0.248156 Mo\n",
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{
"id": "mp-683986",
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"structure_string": "Yb11 U4 S22\n1.0\n1.987817 19.487612 0.000000\n-1.987817 19.487612 0.000000\n0.000000 0.268844 11.426444\nYb U S\n11 4 22\ndirect\n0.537032 0.537032 0.771964 Yb\n0.735997 0.735997 0.863612 Yb\n0.369066 0.369066 0.145197 Yb\n0.931759 0.931759 0.854465 Yb\n0.342320 0.342320 0.816200 Yb\n0.630934 0.630934 0.854803 Yb\n0.657680 0.657680 0.183800 Yb\n0.000000 0.000000 0.500000 Yb\n0.068241 0.068241 0.145535 Yb\n0.264003 0.264003 0.136388 Yb\n0.462968 0.462968 0.228036 Yb\n0.898611 0.898611 0.505373 U\n0.198681 0.198681 0.563662 U\n0.801319 0.801319 0.436338 U\n0.101389 0.101389 0.494627 U\n0.742938 0.742938 0.608206 S\n0.556903 0.556903 0.994444 S\n0.351405 0.351405 0.418576 S\n0.812874 0.812874 0.212761 S\n0.991447 0.991447 0.731993 S\n0.448077 0.448077 0.469535 S\n0.008553 0.008553 0.268007 S\n0.168531 0.168531 0.366303 S\n0.648595 0.648595 0.581424 S\n0.401857 0.401857 0.678438 S\n0.866300 0.866300 0.964970 S\n0.280144 0.280144 0.904167 S\n0.719856 0.719856 0.095833 S\n0.598143 0.598143 0.321562 S\n0.831469 0.831469 0.633697 S\n0.187126 0.187126 0.787239 S\n0.092455 0.092455 0.726529 S\n0.443097 0.443097 0.005556 S\n0.133700 0.133700 0.035030 S\n0.907545 0.907545 0.273471 S\n0.257062 0.257062 0.391794 S\n0.551923 0.551923 0.530465 S\n",
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{
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"structure_string": "Li2 Cr4 P6 O24\n1.0\n8.238379 0.000000 0.000000\n4.083458 7.245157 0.000000\n4.077396 2.432769 7.427505\nLi Cr P O\n2 4 6 24\ndirect\n0.255954 0.923392 0.135957 Li\n0.744046 0.076608 0.864043 Li\n0.856655 0.852882 0.430711 Cr\n0.349295 0.356634 0.943332 Cr\n0.650705 0.643366 0.056668 Cr\n0.143345 0.147118 0.569289 Cr\n0.749100 0.466584 0.751691 P\n0.462622 0.032107 0.751850 P\n0.035240 0.750975 0.748688 P\n0.964760 0.249025 0.251312 P\n0.537378 0.967893 0.248150 P\n0.250900 0.533416 0.248309 P\n0.989232 0.201547 0.433947 O\n0.534401 0.490450 0.797744 O\n0.174572 0.541402 0.796999 O\n0.825428 0.458598 0.203001 O\n0.117352 0.740353 0.260573 O\n0.830333 0.790193 0.896208 O\n0.169667 0.209807 0.103792 O\n0.780105 0.491775 0.899242 O\n0.882648 0.259647 0.739427 O\n0.010768 0.798453 0.566053 O\n0.219895 0.508225 0.100758 O\n0.191878 0.383655 0.429023 O\n0.539786 0.154566 0.082157 O\n0.488437 0.176601 0.797984 O\n0.511563 0.823399 0.202016 O\n0.258693 0.117737 0.727917 O\n0.624154 0.995476 0.580318 O\n0.741307 0.882263 0.272083 O\n0.892320 0.098239 0.273316 O\n0.465599 0.509550 0.202256 O\n0.808122 0.616345 0.570977 O\n0.460214 0.845434 0.917843 O\n0.107680 0.901761 0.726684 O\n0.375846 0.004524 0.419682 O\n",
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{
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{
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"structure_string": "Sr3 Cr1\n1.0\n-2.780376 2.780376 5.475924\n2.780376 -2.780376 5.475924\n2.780376 2.780376 -5.475924\nSr Cr\n3 1\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Cr\n",
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{
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"structure_string": "Nd3 Al3 Pd3\n1.0\n3.625244 -6.279107 0.000000\n3.625244 6.279107 0.000000\n0.000000 0.000000 4.254923\nNd Al Pd\n3 3 3\ndirect\n0.580674 0.000000 0.000000 Nd\n0.000000 0.580674 0.000000 Nd\n0.419326 0.419326 0.000000 Nd\n0.229113 0.000000 0.500000 Al\n0.000000 0.229113 0.500000 Al\n0.770887 0.770887 0.500000 Al\n0.000000 0.000000 0.000000 Pd\n0.333333 0.666667 0.500000 Pd\n0.666667 0.333333 0.500000 Pd\n",
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],
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"formula_full": "Nd3 Al3 Pd3",
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"updated_at": "2021-11-28T01:35:48.857000Z",
"spacegroup": 189
},
{
"id": "mp-26267",
"created_at": "2022-09-04T14:42:38.431862Z",
"structure_string": "Li8 Cu4 P16 O48\n1.0\n9.431263 0.000000 0.000000\n0.000000 9.434133 0.000000\n0.000000 0.000000 10.133788\nLi Cu P O\n8 4 16 48\ndirect\n0.095791 0.008906 0.179367 Li\n0.904209 0.991094 0.820633 Li\n0.595791 0.991094 0.820633 Li\n0.404209 0.508906 0.320633 Li\n0.095791 0.508906 0.320633 Li\n0.404209 0.008906 0.179367 Li\n0.595791 0.491094 0.679367 Li\n0.904209 0.491094 0.679367 Li\n0.750000 0.002378 0.206487 Cu\n0.250000 0.497622 0.706487 Cu\n0.750000 0.502378 0.293513 Cu\n0.250000 0.997622 0.793513 Cu\n0.750000 0.776576 0.465970 P\n0.250000 0.723424 0.965970 P\n0.034351 0.787053 0.604622 P\n0.465649 0.787053 0.604622 P\n0.750000 0.198220 0.610750 P\n0.534351 0.212947 0.395378 P\n0.965649 0.212947 0.395378 P\n0.250000 0.223424 0.534030 P\n0.750000 0.276576 0.034030 P\n0.034351 0.287053 0.895378 P\n0.465649 0.287053 0.895378 P\n0.250000 0.301780 0.110750 P\n0.750000 0.698220 0.889250 P\n0.534351 0.712947 0.104622 P\n0.965649 0.712947 0.104622 P\n0.250000 0.801780 0.389250 P\n0.117194 0.350088 0.021024 O\n0.062390 0.881992 0.721770 O\n0.250000 0.883527 0.950471 O\n0.250000 0.898122 0.272017 O\n0.750000 0.101878 0.727983 O\n0.750000 0.116473 0.049529 O\n0.562390 0.118008 0.278230 O\n0.937610 0.118008 0.278230 O\n0.054409 0.129507 0.883717 O\n0.445591 0.129507 0.883717 O\n0.250000 0.135517 0.655886 O\n0.617194 0.149912 0.521024 O\n0.882806 0.149912 0.521024 O\n0.250000 0.144586 0.129222 O\n0.125046 0.176087 0.437665 O\n0.374954 0.176087 0.437665 O\n0.625046 0.323913 0.937665 O\n0.874954 0.323913 0.937665 O\n0.750000 0.355414 0.629222 O\n0.437610 0.881992 0.721770 O\n0.382806 0.350088 0.021024 O\n0.750000 0.364483 0.155886 O\n0.554409 0.370493 0.383717 O\n0.945591 0.370493 0.383717 O\n0.062390 0.381992 0.778230 O\n0.437610 0.381992 0.778230 O\n0.250000 0.383527 0.549529 O\n0.250000 0.398122 0.227983 O\n0.750000 0.601878 0.772017 O\n0.750000 0.616473 0.450471 O\n0.562390 0.618008 0.221770 O\n0.937610 0.618008 0.221770 O\n0.054409 0.629507 0.616283 O\n0.445591 0.629507 0.616283 O\n0.250000 0.635517 0.844114 O\n0.617194 0.649912 0.978976 O\n0.882806 0.649912 0.978976 O\n0.250000 0.644586 0.370778 O\n0.125046 0.676087 0.062335 O\n0.374954 0.676087 0.062335 O\n0.625046 0.823913 0.562335 O\n0.874954 0.823913 0.562335 O\n0.750000 0.855414 0.870778 O\n0.117194 0.850088 0.478976 O\n0.945591 0.870493 0.116283 O\n0.750000 0.864483 0.344114 O\n0.554409 0.870493 0.116283 O\n0.382806 0.850088 0.478976 O\n",
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],
"chemical_system": "Cu-Li-O-P",
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"volume": 901.661787925413,
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"formula_full": "Li8 Cu4 P16 O48",
"formula_reduced": "Li2Cu(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -542.80466234,
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"updated_at": "2021-11-28T01:35:49.847000Z",
"spacegroup": 62
}
]
}