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"structure_string": "Sr2 Cu4 B4 O12\n1.0\n-4.549020 4.549020 3.318106\n4.549020 -4.549020 3.318106\n4.549020 4.549020 -3.318106\nSr Cu B O\n2 4 4 12\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.852584 0.852584 0.228176 Cu\n0.624407 0.624407 0.771824 Cu\n0.147417 0.375593 0.000000 Cu\n0.375593 0.147417 0.000000 Cu\n0.950028 0.542074 0.000000 B\n0.457927 0.457927 0.407954 B\n0.542074 0.950028 0.000000 B\n0.049973 0.049973 0.592046 B\n0.830833 0.634476 0.000000 O\n0.634476 0.830833 0.000000 O\n0.169168 0.169168 0.803643 O\n0.923976 0.398867 0.818738 O\n0.580129 0.105239 0.181262 O\n0.601134 0.419872 0.525110 O\n0.894762 0.076024 0.474890 O\n0.076024 0.894762 0.474890 O\n0.419872 0.601134 0.525110 O\n0.398867 0.923976 0.818738 O\n0.105239 0.580129 0.181262 O\n0.365525 0.365525 0.196357 O\n",
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{
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"structure_string": "Cd4 Ge4 Bi8 O24\n1.0\n5.683779 0.000000 0.000000\n0.000000 10.125678 -0.033041\n0.000000 0.034838 10.610243\nCd Ge Bi O\n4 4 8 24\ndirect\n0.749980 0.611447 0.499996 Cd\n0.249980 0.888554 0.000004 Cd\n0.750020 0.111447 -0.000004 Cd\n0.250020 0.388554 0.500004 Cd\n0.749938 0.651799 0.999987 Ge\n0.249938 0.848202 0.500013 Ge\n0.750063 0.151799 0.499987 Ge\n0.250062 0.348202 0.000013 Ge\n0.784711 0.887744 0.259071 Bi\n0.715288 0.887758 0.740888 Bi\n0.284711 0.612257 0.240929 Bi\n0.215289 0.112256 0.740929 Bi\n0.784712 0.387758 0.240889 Bi\n0.215288 0.612242 0.759111 Bi\n0.284712 0.112242 0.259111 Bi\n0.715289 0.387744 0.759071 Bi\n0.621617 0.553615 0.121438 O\n0.534437 0.749948 0.920974 O\n0.534688 0.250040 0.578995 O\n0.965563 0.249948 0.420974 O\n0.014594 0.468320 0.647909 O\n0.878373 0.553635 0.878565 O\n0.034688 0.249960 0.921004 O\n0.034437 0.750052 0.579025 O\n0.014586 0.968333 0.852087 O\n0.465312 0.749960 0.421005 O\n0.378372 0.946366 0.621434 O\n0.121617 0.946385 0.378562 O\n0.378383 0.446385 0.878562 O\n0.621628 0.053634 0.378565 O\n0.985406 0.531681 0.352091 O\n0.121628 0.446366 0.121434 O\n0.985414 0.031668 0.147913 O\n0.878384 0.053615 0.621438 O\n0.514586 0.531668 0.647913 O\n0.965312 0.750040 0.078995 O\n0.514594 0.031681 0.852091 O\n0.485406 0.968320 0.147909 O\n0.465563 0.250052 0.079026 O\n0.485414 0.468332 0.352087 O\n",
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{
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"structure_string": "In1 Co3 Sn1 S2\n1.0\n-2.658856 -4.605275 -0.000000\n2.658856 -4.605275 -0.000000\n-0.000000 -3.070183 4.526443\nIn Co Sn S\n1 3 1 2\ndirect\n0.499999 0.499999 0.500000 In\n0.499999 0.499999 0.000000 Co\n0.500000 -0.000001 0.000000 Co\n-0.000001 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Sn\n0.220718 0.220718 0.337845 S\n0.779281 0.779281 0.662154 S\n",
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{
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"structure_string": "Rb2 Ag1 Sb1 Br6\n1.0\n6.824367 -0.000000 3.940050\n2.274789 6.434074 3.940050\n0.000000 -0.000000 7.880100\nRb Ag Sb Br\n2 1 1 6\ndirect\n0.750001 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.748883 0.251117 0.251118 Br\n0.251118 0.251117 0.748882 Br\n0.251118 0.748882 0.748882 Br\n0.251118 0.748882 0.251118 Br\n0.748883 0.251117 0.748882 Br\n0.748883 0.748882 0.251118 Br\n",
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{
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"structure_string": "Tl2 Sn1 Hg1 Se4\n1.0\n-4.051719 4.051719 -3.515488\n4.051719 -4.051719 -3.515488\n-4.051719 -4.051719 3.515488\nTl Sn Hg Se\n2 1 1 4\ndirect\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Hg\n0.944541 0.944541 0.351700 Se\n0.592841 0.592841 0.648300 Se\n0.055460 0.407160 0.000000 Se\n0.407160 0.055460 0.000000 Se\n",
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"structure_string": "Na2 Li1 Rh1 F6\n1.0\n4.805531 0.000000 2.774474\n1.601843 4.530698 2.774474\n0.000000 0.000000 5.548949\nNa Li Rh F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.749999 0.750000 0.749999 Na\n0.499999 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Rh\n0.252208 0.252209 0.747791 F\n0.252208 0.747792 0.747791 F\n0.747791 0.747792 0.252208 F\n0.252208 0.747792 0.252208 F\n0.747791 0.252209 0.747791 F\n0.747791 0.252209 0.252208 F\n",
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"created_at": "2022-09-04T14:36:04.286986Z",
"updated_at": "2022-09-04T14:36:04.287002Z",
"structure_string": "Na8 Cr4 H32 O32\n1.0\n5.910611 0.000000 -1.576577\n0.000000 11.070363 0.000000\n0.011922 0.000000 12.098304\nNa Cr H O\n8 4 32 32\ndirect\n0.244465 0.926631 0.996047 Na\n0.755534 0.426631 0.503952 Na\n0.755534 0.073369 0.003952 Na\n0.244465 0.573369 0.496047 Na\n0.476154 0.820096 0.608064 Na\n0.523845 0.320096 0.891935 Na\n0.523846 0.179904 0.391935 Na\n0.476154 0.679904 0.108064 Na\n0.265108 0.398827 0.239702 Cr\n0.734892 0.898827 0.260297 Cr\n0.265108 0.101173 0.739702 Cr\n0.734891 0.601173 0.760297 Cr\n0.905286 0.189428 0.824040 H\n0.992123 0.293174 0.912584 H\n0.007877 0.793174 0.587415 H\n0.094714 0.810571 0.175960 H\n0.905286 0.310572 0.324040 H\n0.094714 0.689428 0.675960 H\n0.893853 0.990641 0.809605 H\n0.799880 0.868262 0.846544 H\n0.200119 0.368262 0.653455 H\n0.106146 0.009359 0.190395 H\n0.893853 0.509358 0.309605 H\n0.992123 0.206826 0.412584 H\n0.106146 0.490641 0.690394 H\n0.200119 0.131738 0.153455 H\n0.007877 0.706826 0.087415 H\n0.799881 0.631738 0.346544 H\n0.538191 0.247506 0.629351 H\n0.461808 0.747506 0.870648 H\n0.864163 0.522752 0.113855 H\n0.864163 0.977247 0.613855 H\n0.135836 0.477248 0.886144 H\n0.253222 0.060953 0.514068 H\n0.746777 0.560953 0.985931 H\n0.746777 0.939046 0.485931 H\n0.135836 0.022752 0.386144 H\n0.223857 0.803774 0.372974 H\n0.776142 0.303774 0.127025 H\n0.776142 0.196225 0.627025 H\n0.223857 0.696225 0.872974 H\n0.461808 0.752494 0.370648 H\n0.253222 0.439046 0.014068 H\n0.538192 0.252494 0.129351 H\n0.878260 0.555757 0.376837 O\n0.797256 0.592536 0.065241 O\n0.797256 0.907464 0.565241 O\n0.202744 0.407464 0.934758 O\n0.350246 0.753788 0.417327 O\n0.649754 0.253788 0.082673 O\n0.871845 0.269134 0.389827 O\n0.350246 0.746211 0.917327 O\n0.128155 0.769134 0.110172 O\n0.871845 0.230865 0.889827 O\n0.128154 0.730865 0.610172 O\n0.121740 0.055757 0.123163 O\n0.202744 0.092536 0.434758 O\n0.649753 0.246212 0.582672 O\n0.979685 0.406321 0.211792 O\n0.340675 0.259576 0.212288 O\n0.020315 0.593678 0.788207 O\n0.979685 0.093679 0.711792 O\n0.352089 0.494089 0.155550 O\n0.647911 0.994089 0.344449 O\n0.647911 0.505910 0.844449 O\n0.352088 0.005910 0.655550 O\n0.659324 0.759575 0.287712 O\n0.659324 0.740424 0.787711 O\n0.340675 0.240424 0.712288 O\n0.377675 0.428940 0.375506 O\n0.622325 0.928939 0.124494 O\n0.622325 0.571060 0.624494 O\n0.377675 0.071060 0.875505 O\n0.878259 0.944242 0.876837 O\n0.020315 0.906321 0.288207 O\n0.121740 0.444243 0.623162 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Na",
"Cr",
"H",
"O"
],
"chemical_system": "Cr-H-Na-O",
"density": 1.9631606391114833,
"density_atomic": 0.0959799944849702,
"volume": 791.8316770887195,
"volume_molar": 6.274370812704126,
"formula_full": "Na8 Cr4 H32 O32",
"formula_reduced": "Na2Cr(HO)8",
"formula_anonymous": "AB2C8D8",
"energy_above_hull": 2.794647547368421,
"spacegroup": 14
}
]
}