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{
"id": "jvasp-34675",
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{
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"updated_at": "2022-09-04T14:38:05.740205Z",
"structure_string": "Ti3 Mn2 Co3 O16\n1.0\n5.718631 -0.007829 0.011762\n2.803987 4.984119 0.001465\n0.191652 0.129763 8.723207\nTi Mn Co O\n3 2 3 16\ndirect\n0.329309 0.828408 0.211234 Ti\n0.828330 0.329317 0.211253 Ti\n0.157417 0.157428 0.715142 Ti\n0.671506 0.671523 0.489307 Mn\n0.334452 0.334479 0.982403 Mn\n0.830739 0.830718 0.207714 Co\n0.167096 0.658861 0.705256 Co\n0.658848 0.167106 0.705259 Co\n0.171773 0.657693 0.097729 O\n0.340634 0.340650 0.597776 O\n0.482350 0.045123 0.843305 O\n0.045108 0.482372 0.843301 O\n0.833624 0.833643 0.604424 O\n0.174757 0.174809 0.101626 O\n0.955733 0.535265 0.343077 O\n0.993724 0.993728 0.322982 O\n0.829583 0.345158 0.599651 O\n0.986954 0.986955 0.817921 O\n0.476475 0.476484 0.829527 O\n0.670385 0.670385 0.095350 O\n0.522929 0.522974 0.351032 O\n0.345133 0.829607 0.599646 O\n0.535263 0.955745 0.343072 O\n0.657682 0.171762 0.097725 O\n",
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{
"id": "jvasp-112351",
"created_at": "2022-09-04T14:38:26.382160Z",
"updated_at": "2022-09-04T14:38:26.382184Z",
"structure_string": "Rb12 Sn2 Sb6 O1\n1.0\n12.392288 0.000000 0.000000\n-6.196144 10.732036 0.000000\n-0.000000 -0.000000 6.215280\nRb Sn Sb O\n12 2 6 1\ndirect\n0.454281 0.545720 0.250124 Rb\n0.222520 0.111259 0.728218 Rb\n0.888741 0.111259 0.728218 Rb\n0.777481 0.888741 0.271782 Rb\n0.111259 0.222520 0.271782 Rb\n0.111260 0.888741 0.271782 Rb\n0.888741 0.777481 0.728218 Rb\n0.545720 0.091439 0.749876 Rb\n0.545720 0.454281 0.749876 Rb\n0.091439 0.545720 0.250124 Rb\n0.454281 0.908561 0.250124 Rb\n0.908561 0.454281 0.749876 Rb\n0.333334 0.666667 0.752283 Sn\n0.666667 0.333333 0.247717 Sn\n0.590018 0.795009 0.758900 Sb\n0.795009 0.204992 0.241100 Sb\n0.795009 0.590018 0.241100 Sb\n0.409982 0.204992 0.241100 Sb\n0.204992 0.795009 0.758900 Sb\n0.204992 0.409982 0.758900 Sb\n0.000000 0.000000 0.500000 O\n",
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{
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"structure_string": "Li3 Ti3 Co3 F18\n1.0\n8.624911 -0.000000 0.000000\n-4.312455 7.469393 0.000000\n-0.000000 -0.000000 4.598238\nLi Ti Co F\n3 3 3 18\ndirect\n0.683268 0.000000 0.500000 Li\n0.000000 0.683268 0.500000 Li\n0.316732 0.316732 0.500000 Li\n0.338882 0.000000 -0.000000 Ti\n0.000000 0.338882 -0.000000 Ti\n0.661118 0.661118 -0.000000 Ti\n0.333334 0.666666 0.497672 Co\n0.666667 0.333333 0.502329 Co\n0.000000 0.000000 0.000000 Co\n0.122078 0.886826 0.244079 F\n0.772356 0.561727 0.249363 F\n0.210629 0.438273 0.750638 F\n0.789371 0.227644 0.249363 F\n0.438273 0.210629 0.249363 F\n0.886826 0.122078 0.755922 F\n0.877922 0.764748 0.755922 F\n0.235252 0.113174 0.755922 F\n0.554260 0.450390 0.752437 F\n0.113174 0.235252 0.244079 F\n0.896130 0.445740 0.752437 F\n0.227644 0.789371 0.750638 F\n0.445740 0.896130 0.247563 F\n0.549610 0.103870 0.752437 F\n0.450390 0.554260 0.247563 F\n0.103870 0.549610 0.247563 F\n0.764748 0.877922 0.244079 F\n0.561727 0.772356 0.750638 F\n",
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{
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"created_at": "2022-09-04T14:38:06.676075Z",
"updated_at": "2022-09-04T14:38:06.676097Z",
"structure_string": "Rb4 Ag4 Ge2 S8\n1.0\n6.300442 0.016451 -0.882442\n-3.326654 6.412148 -1.511236\n-0.024831 0.018681 11.695916\nRb Ag Ge S\n4 4 2 8\ndirect\n0.558737 0.808737 0.617474 Rb\n0.811063 0.061063 0.122126 Rb\n0.441263 0.191263 0.382526 Rb\n0.188938 0.938937 0.877874 Rb\n0.936554 0.686554 0.373109 Ag\n0.790401 0.540401 0.080802 Ag\n0.209600 0.459599 0.919198 Ag\n0.063447 0.313446 0.626892 Ag\n0.372758 0.622758 0.245516 Ge\n0.627242 0.377242 0.754484 Ge\n0.860509 0.521316 0.636100 S\n0.221692 0.773342 0.129827 S\n0.778309 0.226658 0.870173 S\n0.139491 0.478684 0.363901 S\n0.408137 0.356487 0.129827 S\n0.275589 0.114782 0.636100 S\n0.724411 0.885218 0.363900 S\n0.591863 0.643513 0.870173 S\n",
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"structure_string": "Tc2 Xe2 O8 F10\n1.0\n5.243437 0.000000 -0.000000\n-0.000000 7.169388 -3.493107\n0.000000 -0.024991 9.052624\nTc Xe O F\n2 2 8 10\ndirect\n0.095550 0.597582 0.195163 Tc\n0.595551 0.402418 0.804836 Tc\n0.450495 0.122753 0.245506 Xe\n0.950496 0.877247 0.754493 Xe\n0.574110 0.366729 0.351918 O\n0.309720 0.358482 0.716965 O\n0.074110 0.014811 0.648081 O\n0.574110 0.985190 0.351918 O\n0.809720 0.641518 0.283034 O\n0.074110 0.633271 0.648081 O\n0.290392 0.677996 0.355992 O\n0.790392 0.322004 0.644007 O\n0.758479 0.038371 0.076744 F\n0.114835 0.800388 0.143977 F\n0.258478 0.961629 0.923255 F\n0.118825 0.190706 0.381412 F\n0.614835 0.199612 0.856022 F\n0.417621 0.519209 0.038417 F\n0.614835 0.656411 0.856022 F\n0.114835 0.343590 0.143977 F\n0.917621 0.480791 0.961582 F\n0.618825 0.809294 0.618588 F\n",
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"created_at": "2022-09-04T14:38:05.756115Z",
"updated_at": "2022-09-04T14:38:05.756133Z",
"structure_string": "Li4 Si6 Ni2 O16\n1.0\n0.000000 6.394744 0.127334\n8.114064 0.000000 0.000000\n0.000000 -1.927745 -6.431884\nLi Si Ni O\n4 6 2 16\ndirect\n0.832190 0.680617 0.244995 Li\n0.606230 0.182581 0.545872 Li\n0.393770 0.682581 0.454127 Li\n0.167810 0.180617 0.755005 Li\n0.782897 0.322730 0.933467 Si\n0.805314 0.834789 0.671570 Si\n0.576892 0.974017 0.951201 Si\n0.217104 0.822730 0.066533 Si\n0.423109 0.474017 0.048799 Si\n0.194686 0.334789 0.328430 Si\n0.004505 0.014274 0.365634 Ni\n-0.004504 0.514274 0.634366 Ni\n0.758573 0.683655 0.505944 O\n0.611177 0.166682 0.894485 O\n0.247794 0.409695 0.839178 O\n0.578624 0.863887 0.742162 O\n0.798781 0.359492 0.703493 O\n0.878095 0.012455 0.597727 O\n0.241427 0.183656 0.494056 O\n0.320322 0.974424 0.959710 O\n0.201219 0.859492 0.296507 O\n0.421376 0.363887 0.257838 O\n0.752206 0.909695 0.160822 O\n0.388823 0.666682 0.105515 O\n0.679678 0.474425 0.040290 O\n0.008397 0.265548 0.112384 O\n0.121905 0.512454 0.402273 O\n-0.008396 0.765548 0.887615 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 2.851413905537781,
"density_atomic": 0.08440300194098667,
"volume": 331.74175510460145,
"volume_molar": 7.134984090033424,
"formula_full": "Li4 Si6 Ni2 O16",
"formula_reduced": "Li2Si3NiO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.573752585714286,
"spacegroup": 4
}
]
}