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{
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{
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{
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{
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{
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"structure_string": "Sn1 H1 C1\n1.0\n3.918983 0.000000 -0.000000\n-1.959491 3.393938 0.000000\n-0.000000 0.000000 3.010275\nSn H C\n1 1 1\ndirect\n0.666667 0.333334 0.000000 Sn\n0.333334 0.666667 0.000000 H\n0.000000 0.000000 0.000000 C\n",
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{
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"structure_string": "Sn2 H18 C18 N2 O8\n1.0\n6.223331 0.128707 1.397154\n1.878528 8.316528 1.655507\n0.127523 0.305817 9.423473\nSn H C N O\n2 18 18 2 8\ndirect\n0.757918 0.779280 0.524886 Sn\n0.257658 0.779474 0.024924 Sn\n0.742569 0.328001 0.189326 H\n0.891312 0.786259 0.928174 H\n0.822919 0.786563 0.124332 H\n0.516215 0.095845 -0.015038 H\n0.987699 0.517388 0.044496 H\n0.503772 0.719845 0.237135 H\n0.855504 0.970520 -0.006442 H\n0.870074 0.555083 0.757052 H\n0.610679 0.574210 0.114981 H\n0.242925 0.327920 0.689280 H\n0.488113 0.517249 0.544439 H\n0.323294 0.786259 0.624578 H\n0.355641 0.970204 0.493705 H\n0.004037 0.719574 0.737147 H\n0.391401 0.785883 0.428428 H\n0.369818 0.555316 0.257148 H\n0.016528 0.095640 0.484950 H\n0.110964 0.574022 0.614917 H\n0.430817 0.428244 0.933255 C\n0.915299 0.283842 0.141920 C\n0.910784 0.838503 0.018029 C\n0.003397 0.117488 0.162234 C\n0.346528 0.150862 0.031328 C\n0.051698 0.386618 0.064011 C\n0.273938 0.320512 0.011966 C\n0.859277 0.013312 0.264543 C\n0.461632 0.639759 0.179777 C\n0.774311 0.320339 0.511933 C\n0.552083 0.386478 0.563971 C\n0.415650 0.283733 0.641886 C\n0.503695 0.117373 0.662217 C\n0.846852 0.150684 0.531316 C\n0.931207 0.428053 0.433204 C\n0.961905 0.639546 0.679724 C\n0.410989 0.838194 0.518204 C\n0.359485 0.013271 0.764538 C\n0.213714 0.050274 0.101589 N\n0.714001 0.050119 0.601587 N\n0.468834 0.882886 0.843352 O\n0.834767 0.582759 0.400116 O\n0.155636 0.055714 0.779402 O\n0.632220 0.369108 0.901764 O\n0.968763 0.882882 0.343245 O\n0.655423 0.055703 0.279486 O\n0.132605 0.368903 0.401713 O\n0.334351 0.582940 0.900191 O\n",
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{
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"structure_string": "Sn1 H8 N2 F6\n1.0\n3.035477 -5.257602 -0.000000\n3.035477 5.257602 0.000000\n-0.000000 -0.000000 4.733563\nSn H N F\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.758643 0.517285 0.615563 H\n0.758643 0.241358 0.615563 H\n0.517285 0.758643 0.384437 H\n0.482716 0.241358 0.615563 H\n0.241358 0.482716 0.384437 H\n0.666667 0.333333 0.911717 H\n0.333333 0.666667 0.088283 H\n0.241358 0.758643 0.384437 H\n0.333333 0.666667 0.306682 N\n0.666667 0.333333 0.693318 N\n0.158193 0.316387 0.763738 F\n0.841808 0.683613 0.236262 F\n0.841807 0.158194 0.236262 F\n0.316387 0.158193 0.236262 F\n0.158194 0.841807 0.763738 F\n0.683613 0.841808 0.763738 F\n",
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{
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"structure_string": "Sn1 H8 N2 F6\n1.0\n3.034558 -5.256008 0.000000\n3.034558 5.256008 -0.000000\n-0.000000 0.000000 4.732017\nSn H N F\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.517332 0.758666 0.615977 H\n0.241335 0.482669 0.615977 H\n0.241335 0.758666 0.615977 H\n0.333333 0.666667 0.912237 H\n0.758666 0.517332 0.384024 H\n0.482669 0.241335 0.384024 H\n0.666667 0.333333 0.087763 H\n0.758666 0.241335 0.384024 H\n0.666667 0.333333 0.306237 N\n0.333333 0.666667 0.693763 N\n0.316498 0.158249 0.763694 F\n0.158249 0.841752 0.236307 F\n0.683503 0.841752 0.236307 F\n0.158249 0.316498 0.236307 F\n0.841752 0.683503 0.763694 F\n0.841752 0.158249 0.763694 F\n",
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{
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"structure_string": "Sn1 H8 N2 Cl6\n1.0\n5.055434 5.055434 0.000000\n-0.000000 5.055434 5.055434\n5.055434 -0.000000 5.055434\nSn H N Cl\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.190914 0.427257 0.190914 H\n0.190914 0.190914 0.427257 H\n0.427257 0.190914 0.190914 H\n0.190914 0.190914 0.190914 H\n0.809085 0.572742 0.809085 H\n0.809085 0.809085 0.572742 H\n0.572742 0.809085 0.809085 H\n0.809085 0.809085 0.809085 H\n0.749999 0.749999 0.749999 N\n0.250000 0.250000 0.250000 N\n0.756090 0.756090 0.243909 Cl\n0.243909 0.756090 0.756090 Cl\n0.243909 0.243909 0.756090 Cl\n0.243909 0.756090 0.243909 Cl\n0.756090 0.243909 0.243909 Cl\n0.756090 0.243909 0.756090 Cl\n",
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{
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"created_at": "2022-09-04T14:38:06.553123Z",
"updated_at": "2022-09-04T14:38:06.553134Z",
"structure_string": "Sn2 H16 C8 I8\n1.0\n9.334151 -0.000000 0.000000\n-0.000000 9.334151 -0.000000\n-0.000000 0.000000 7.295601\nSn H C I\n2 16 8 8\ndirect\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.298210 0.534299 0.724385 H\n0.701790 0.465701 0.724385 H\n0.798210 0.965701 0.775615 H\n0.465701 0.298210 0.275615 H\n0.965701 0.201790 0.224385 H\n0.534299 0.701790 0.275615 H\n0.034299 0.798210 0.224385 H\n0.201790 0.034299 0.775615 H\n0.240983 0.156916 0.591273 H\n0.740983 0.343084 0.908727 H\n0.759017 0.843084 0.591273 H\n0.343084 0.259017 0.091273 H\n0.843084 0.240983 0.408727 H\n0.656916 0.740983 0.091273 H\n0.156916 0.759017 0.408727 H\n0.259017 0.656916 0.908727 H\n0.343835 0.606783 0.827150 C\n0.156165 0.106783 0.672850 C\n0.656165 0.393217 0.827150 C\n0.843835 0.893217 0.672850 C\n0.393217 0.343835 0.172850 C\n0.606783 0.656165 0.172850 C\n0.106783 0.843835 0.327150 C\n0.893217 0.156165 0.327150 C\n0.059039 0.280769 0.825787 I\n0.280769 0.940961 0.174213 I\n0.780769 0.559039 0.325787 I\n0.719231 0.059039 0.174213 I\n0.219231 0.440961 0.325787 I\n0.940961 0.719231 0.825787 I\n0.559039 0.219231 0.674213 I\n0.440961 0.780769 0.674213 I\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"I"
],
"chemical_system": "C-H-I-Sn",
"density": 3.5655715652754814,
"density_atomic": 0.05348945813049358,
"volume": 635.6392677797027,
"volume_molar": 11.258556303390302,
"formula_full": "Sn2 H16 C8 I8",
"formula_reduced": "SnH8(CI)4",
"formula_anonymous": "AB4C4D8",
"energy_above_hull": 3.2371927529411764,
"spacegroup": 114
}
]
}