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{
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{
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{
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"structure_string": "Rb2 Ag1 As1 Br6\n1.0\n6.651834 -0.000000 3.840438\n2.217278 6.271410 3.840438\n0.000000 -0.000000 7.680877\nRb Ag As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 As\n0.754718 0.245282 0.245282 Br\n0.245282 0.245282 0.754718 Br\n0.245282 0.754718 0.754719 Br\n0.245282 0.754718 0.245282 Br\n0.754718 0.245282 0.754719 Br\n0.754718 0.754718 0.245282 Br\n",
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{
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"updated_at": "2022-09-04T14:37:05.605514Z",
"structure_string": "Ho2 Zn2 Bi4 O12\n1.0\n5.581469 0.000000 0.000000\n0.000000 6.404817 0.000000\n0.000000 0.000000 8.539548\nHo Zn Bi O\n2 2 4 12\ndirect\n0.041271 0.162138 0.000000 Ho\n0.541271 0.837862 0.500000 Ho\n0.529822 0.903971 0.000000 Zn\n0.029822 0.096029 0.500000 Zn\n0.010074 0.716622 0.757093 Bi\n0.010074 0.716622 0.242907 Bi\n0.510074 0.283379 0.257093 Bi\n0.510074 0.283379 0.742907 Bi\n0.801807 0.028798 0.668936 O\n0.646870 0.603529 0.679956 O\n0.646870 0.603529 0.320044 O\n0.651926 0.244665 0.000000 O\n0.359441 0.177936 0.500000 O\n0.146870 0.396471 0.820044 O\n0.301807 0.971203 0.831064 O\n0.146870 0.396471 0.179956 O\n0.801807 0.028798 0.331064 O\n0.151926 0.755335 0.500000 O\n0.301807 0.971203 0.168936 O\n0.859441 0.822065 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:37:02.551838Z",
"updated_at": "2022-09-04T14:37:02.551863Z",
"structure_string": "Hg1 B2 C8 N8\n1.0\n7.830922 0.000000 0.000000\n-3.915461 6.781778 -0.000000\n-0.000000 0.000000 5.907559\nHg B C N\n1 2 8 8\ndirect\n0.000000 0.000000 0.000000 Hg\n0.666667 0.333333 0.391018 B\n0.333333 0.666667 0.608982 B\n0.223226 0.776775 0.699977 C\n0.666667 0.333333 0.659115 C\n0.776774 0.223226 0.300023 C\n0.446451 0.223226 0.300023 C\n0.333333 0.666667 0.340885 C\n0.553549 0.776775 0.699977 C\n0.776774 0.553549 0.300023 C\n0.223226 0.446452 0.699977 C\n0.666667 0.333333 0.855709 N\n0.142339 0.284678 0.762653 N\n0.142339 0.857661 0.762653 N\n0.284678 0.142339 0.237347 N\n0.857661 0.715322 0.237347 N\n0.715322 0.857661 0.762653 N\n0.333333 0.666667 0.144291 N\n0.857661 0.142339 0.237347 N\n",
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{
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"created_at": "2022-09-04T14:37:05.395036Z",
"updated_at": "2022-09-04T14:37:05.395062Z",
"structure_string": "Tc4 S4 O24 F4\n1.0\n6.841974 0.000000 -0.925321\n0.000000 7.986451 0.000000\n-0.044181 0.000000 8.933835\nTc S O F\n4 4 24 4\ndirect\n0.736285 0.344509 0.158067 Tc\n0.736285 0.155491 0.658067 Tc\n0.263714 0.655491 0.841932 Tc\n0.263714 0.844509 0.341933 Tc\n0.903858 0.767120 0.563244 S\n0.096141 0.232879 0.436756 S\n0.903858 0.732879 0.063244 S\n0.096142 0.267121 0.936756 S\n0.752431 0.134572 0.172260 O\n0.162090 0.114130 0.331580 O\n0.563088 0.399472 0.264018 O\n0.036075 0.341003 0.071168 O\n0.964276 0.360039 0.364052 O\n0.035724 0.639961 0.635948 O\n0.436912 0.600528 0.735981 O\n0.247569 0.865427 0.827740 O\n0.837910 0.885870 0.668419 O\n0.162090 0.385870 0.831580 O\n0.837909 0.614130 0.168419 O\n0.752431 0.365427 0.672259 O\n0.637529 0.379963 0.977262 O\n0.963925 0.658997 0.928831 O\n0.362471 0.879963 0.522737 O\n0.362471 0.620037 0.022737 O\n0.436912 0.899472 0.235981 O\n0.963925 0.841003 0.428832 O\n0.964276 0.139961 0.864051 O\n0.036075 0.158997 0.571168 O\n0.637529 0.120037 0.477262 O\n0.035724 0.860039 0.135948 O\n0.563088 0.100528 0.764018 O\n0.247569 0.634572 0.327740 O\n0.283763 0.334273 0.500115 F\n0.283763 0.165727 1.000115 F\n0.716237 0.665727 0.499884 F\n0.716237 0.834273 -0.000116 F\n",
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{
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"created_at": "2022-09-04T14:36:56.458797Z",
"updated_at": "2022-09-04T14:36:56.458817Z",
"structure_string": "Dy2 Si2 Os4 C2\n1.0\n5.913976 -0.003850 0.000000\n-4.648241 3.656362 0.000000\n0.000000 0.000000 7.125788\nDy Si Os C\n2 2 4 2\ndirect\n0.547632 0.452368 0.250000 Dy\n0.452369 0.547631 0.750000 Dy\n0.269191 0.730809 0.250000 Si\n0.730810 0.269191 0.750000 Si\n0.835122 0.164879 0.057263 Os\n0.164879 0.835121 0.942737 Os\n0.164879 0.835121 0.557263 Os\n0.835122 0.164879 0.442737 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
"id": "jvasp-104010",
"created_at": "2022-09-04T14:36:55.634023Z",
"updated_at": "2022-09-04T14:36:55.634053Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.639074 -0.126526 0.019742\n0.765175 6.263458 1.044732\n-0.352551 0.086430 13.710184\nSn H C F\n2 24 12 4\ndirect\n0.260777 0.258116 0.470932 Sn\n0.778902 0.332947 0.976214 Sn\n0.627616 0.372666 0.160161 H\n0.534086 0.613586 0.075866 H\n0.068814 0.680105 0.072760 H\n0.142198 0.459487 0.169428 H\n0.957860 0.169595 0.690500 H\n0.424116 0.333896 0.643024 H\n0.584319 0.079504 0.627605 H\n0.315999 0.749158 0.678535 H\n-0.004561 0.853337 0.609698 H\n0.044310 0.737608 0.837398 H\n0.723750 0.841757 0.768554 H\n0.249362 0.063352 0.773315 H\n0.820502 0.641991 0.279634 H\n0.711709 0.848656 0.178696 H\n0.970969 0.911067 0.374278 H\n0.897659 0.131720 0.277625 H\n0.505715 0.977602 0.371228 H\n0.081921 0.421312 0.756632 H\n0.412183 0.218588 0.286980 H\n0.790429 0.527508 0.673805 H\n0.615732 0.256991 0.804139 H\n0.455422 0.511402 0.819487 H\n0.328195 0.742573 0.268357 H\n0.219411 0.949248 0.167422 H\n0.109663 0.848051 0.681860 C\n0.974814 0.586184 0.136621 C\n0.377865 0.178218 0.626181 C\n0.165878 0.071630 0.696331 C\n0.710514 0.489418 0.102338 C\n0.930093 0.742869 0.765237 C\n0.873897 0.519272 0.750788 C\n0.065027 0.005015 0.310438 C\n0.145727 0.856625 0.236103 C\n0.661908 0.412712 0.820948 C\n0.329273 0.101770 0.344771 C\n0.894176 0.734602 0.210948 C\n0.229720 0.324510 0.974751 F\n0.253515 0.571880 0.444656 F\n0.809973 0.266598 0.472445 F\n0.786138 0.019187 0.002429 F\n",
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{
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"created_at": "2022-09-04T14:37:04.441254Z",
"updated_at": "2022-09-04T14:37:04.441274Z",
"structure_string": "Li3 Nb3 Te1 O12\n1.0\n5.156774 -0.003346 -0.002095\n0.022623 5.507440 0.014613\n0.026045 0.599437 7.547000\nLi Nb Te O\n3 3 1 12\ndirect\n0.502623 0.002645 0.753435 Li\n0.492623 0.988081 0.251948 Li\n0.003823 0.500550 0.744220 Li\n0.498358 0.561327 0.530218 Nb\n0.493247 0.569519 0.035063 Nb\n0.998404 0.064046 0.528735 Nb\n0.000991 0.079873 0.036017 Te\n0.305208 0.267915 0.112643 O\n0.692251 0.275261 0.613861 O\n0.177539 0.402934 0.503168 O\n0.820375 0.392011 0.976229 O\n0.608743 0.602315 0.290765 O\n0.810400 0.779859 0.615915 O\n0.204987 0.797670 0.112373 O\n0.136013 0.104396 0.798037 O\n0.325907 0.914962 0.488858 O\n0.694126 0.904602 0.979433 O\n0.371159 0.608940 0.797567 O\n0.865231 0.085544 0.281930 O\n",
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{
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"structure_string": "Li4 Si4 Bi4 O16\n1.0\n0.000000 5.719488 0.113397\n6.500173 0.000000 0.000000\n0.000000 -5.019710 -10.172592\nLi Si Bi O\n4 4 4 16\ndirect\n0.408363 0.363443 0.548616 Li\n0.591637 0.863442 0.951383 Li\n0.408363 0.136557 0.048616 Li\n0.591637 0.636557 0.451383 Li\n0.202230 0.694764 0.638930 Si\n0.202230 0.805235 0.138930 Si\n0.797770 0.194764 0.861069 Si\n0.797770 0.305235 0.361069 Si\n0.968839 0.335783 0.141046 Bi\n0.968839 0.164216 0.641046 Bi\n0.031161 0.835783 0.358954 Bi\n0.031161 0.664216 0.858954 Bi\n0.690383 0.163754 0.226248 O\n0.837897 0.531421 0.309461 O\n0.640219 0.315448 0.453044 O\n0.690382 0.336246 0.726248 O\n0.837897 0.968578 0.809461 O\n0.359781 0.815447 0.046956 O\n0.640219 0.184552 0.953044 O\n0.087971 0.199547 0.467259 O\n0.309617 0.663754 0.273752 O\n0.359781 0.684552 0.546956 O\n0.162103 0.468578 0.690538 O\n0.309617 0.836246 0.773752 O\n0.912029 0.800452 0.532741 O\n0.087971 0.300453 0.967259 O\n0.162103 0.031421 0.190538 O\n0.912029 0.699547 0.032741 O\n",
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"structure_string": "Li4 Si4 Bi4 O16\n1.0\n4.887072 0.000000 0.000000\n-0.000000 6.824104 0.000000\n0.000000 0.000000 10.667337\nLi Si Bi O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.887898 0.750000 0.578164 Si\n0.612101 0.750000 0.078164 Si\n0.387898 0.250000 0.921836 Si\n0.112101 0.250000 0.421836 Si\n0.064182 0.750000 0.279960 Bi\n0.435817 0.750000 0.779961 Bi\n0.564182 0.250000 0.220040 Bi\n0.935817 0.250000 0.720040 Bi\n0.253015 0.062931 0.343583 O\n0.280587 0.750000 0.072585 O\n0.219413 0.750000 0.572585 O\n0.246985 0.062931 0.843583 O\n0.246985 0.437069 0.843583 O\n0.246111 0.250000 0.062411 O\n0.753889 0.750000 0.937589 O\n0.746985 0.937068 0.656417 O\n0.753014 0.562931 0.156417 O\n0.780586 0.250000 0.427415 O\n0.719413 0.250000 0.927415 O\n0.746985 0.562931 0.656417 O\n0.253015 0.437069 0.343583 O\n0.746110 0.750000 0.437589 O\n0.753014 0.937068 0.156417 O\n0.253889 0.250000 0.562411 O\n",
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{
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"created_at": "2022-09-04T14:36:44.468564Z",
"updated_at": "2022-09-04T14:36:44.468588Z",
"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",
"nsites": 17,
"nelements": 4,
"elements": [
"Sn",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Sn",
"density": 2.361603178185604,
"density_atomic": 0.06578753149062647,
"volume": 258.407628540101,
"volume_molar": 9.153924191331066,
"formula_full": "Sn1 H8 N2 Cl6",
"formula_reduced": "SnH8(NCl3)2",
"formula_anonymous": "AB2C6D8",
"energy_above_hull": 2.3092507414705885,
"spacegroup": 225
}
]
}