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{
"id": "jvasp-35205",
"created_at": "2022-09-04T14:38:07.925552Z",
"updated_at": "2022-09-04T14:38:07.925574Z",
"structure_string": "Si2 Ge2 N4 O2\n1.0\n-0.232261 0.000000 5.025449\n2.825295 4.578126 0.106201\n-2.825295 4.578126 -0.106201\nSi Ge N O\n2 2 4 2\ndirect\n0.408785 0.012969 0.332920 Si\n0.408785 0.667081 0.987032 Si\n0.913651 0.325654 0.029366 Ge\n0.913651 0.970635 0.674347 Ge\n0.748400 0.659520 0.942882 N\n0.748400 0.057119 0.340481 N\n0.268993 0.334813 0.114992 N\n0.268993 0.885009 0.665188 N\n0.857027 0.267946 0.732055 O\n0.331315 0.799960 0.200041 O\n",
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{
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"structure_string": "B1 As1 P2\n1.0\n3.370871 0.000000 -0.000000\n-0.000000 3.370871 -0.000000\n0.000000 -0.000000 5.847686\nB As P\n1 1 2\ndirect\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.500000 As\n0.500000 0.000000 0.185343 P\n0.000000 0.500000 0.814657 P\n",
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{
"id": "jvasp-22866",
"created_at": "2022-09-04T14:37:32.393382Z",
"updated_at": "2022-09-04T14:37:32.393401Z",
"structure_string": "Rb12 Ta4 S16\n1.0\n9.595489 0.000000 0.000000\n-0.000000 9.649068 0.000000\n0.000000 0.000000 10.994440\nRb Ta S\n12 4 16\ndirect\n0.051209 0.290181 0.542266 Rb\n0.857747 0.916068 0.750000 Rb\n0.142253 0.083932 0.250000 Rb\n0.642253 0.416068 0.250000 Rb\n0.948791 0.709819 0.457734 Rb\n0.448791 0.790181 0.042266 Rb\n0.551210 0.209819 0.542266 Rb\n0.051209 0.290181 0.957734 Rb\n0.948791 0.709819 0.042266 Rb\n0.551210 0.209819 0.957734 Rb\n0.448791 0.790181 0.457734 Rb\n0.357747 0.583932 0.750000 Rb\n0.217690 0.515179 0.250000 Ta\n0.717690 0.984821 0.250000 Ta\n0.282310 0.015179 0.750000 Ta\n0.782310 0.484821 0.750000 Ta\n0.833010 0.050583 0.422226 S\n0.166990 0.949417 0.922226 S\n0.166990 0.949417 0.577774 S\n0.666990 0.550583 0.922226 S\n0.333010 0.449417 0.422226 S\n0.833010 0.050583 0.077774 S\n-0.002078 0.421283 0.250000 S\n0.497922 0.078717 0.250000 S\n0.002078 0.578718 0.750000 S\n0.699302 0.748946 0.250000 S\n0.199302 0.751054 0.250000 S\n0.800698 0.248946 0.750000 S\n0.300698 0.251054 0.750000 S\n0.333010 0.449417 0.077774 S\n0.502078 0.921283 0.750000 S\n0.666990 0.550583 0.577774 S\n",
"nsites": 32,
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{
"id": "jvasp-8397",
"created_at": "2022-09-04T14:37:00.910219Z",
"updated_at": "2022-09-04T14:37:00.910242Z",
"structure_string": "Sn2 S4\n1.0\n5.092789 -0.000000 -2.316255\n-1.053457 4.982642 -2.316255\n-0.081535 -0.100577 6.577657\nSn S\n2 4\ndirect\n0.249999 0.749999 0.499999 Sn\n0.000000 0.000000 0.000000 Sn\n0.856552 0.875000 0.249998 S\n0.624999 0.143446 0.749999 S\n0.393446 0.375000 0.249999 S\n0.124999 0.606553 0.749999 S\n",
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},
{
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"created_at": "2022-09-04T14:38:50.976698Z",
"updated_at": "2022-09-04T14:38:50.976724Z",
"structure_string": "As2 N2\n1.0\n6.789254 1.714397 1.981511\n1.004433 -3.363330 1.031953\n1.492831 1.556346 -3.064136\nAs N\n2 2\ndirect\n0.742375 0.444996 0.289763 As\n0.541499 0.244931 0.786183 As\n0.185520 0.380075 0.535922 N\n0.106832 0.120894 0.441540 N\n",
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{
"id": "jvasp-21138",
"created_at": "2022-09-04T14:37:43.362745Z",
"updated_at": "2022-09-04T14:37:43.362764Z",
"structure_string": "Li4 Ti4 As4 O20\n1.0\n6.661844 -0.000000 0.000000\n-0.000000 7.500534 0.000000\n0.000000 0.000000 7.554462\nLi Ti As O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.750000 0.225315 0.337523 Ti\n0.250000 0.774685 0.662477 Ti\n0.250000 0.725315 0.162477 Ti\n0.750000 0.274685 0.837523 Ti\n0.250000 0.367518 0.872842 As\n0.750000 0.632482 0.127157 As\n0.250000 0.132482 0.372843 As\n0.750000 0.867518 0.627157 As\n0.250000 0.667560 0.384920 O\n0.750000 0.511034 0.934728 O\n0.250000 0.488965 0.065272 O\n0.750000 0.502406 0.314869 O\n0.250000 0.497593 0.685131 O\n0.250000 0.002406 0.185131 O\n0.750000 -0.002406 0.814869 O\n0.750000 0.332440 0.615080 O\n0.250000 0.832439 0.884920 O\n0.455286 0.268339 0.374261 O\n0.455286 0.231660 0.874261 O\n0.955285 0.768339 0.125739 O\n0.544714 0.731660 0.625738 O\n0.044714 0.268339 0.374261 O\n0.750000 0.988965 0.434728 O\n0.044714 0.231660 0.874261 O\n0.544714 0.768339 0.125739 O\n0.955285 0.731660 0.625738 O\n0.750000 0.167560 0.115080 O\n0.250000 0.011035 0.565272 O\n",
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"density_atomic": 0.08477343766082844,
"volume": 377.4767295391438,
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"formula_full": "Li4 Ti4 As4 O20",
"formula_reduced": "LiTiAsO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 62
},
{
"id": "jvasp-40678",
"created_at": "2022-09-04T14:37:53.684467Z",
"updated_at": "2022-09-04T14:37:53.684493Z",
"structure_string": "Li4 Mn2 Sn2 P4 O16\n1.0\n0.000000 4.828883 -0.029022\n6.354854 0.000000 0.000000\n0.000000 -0.053279 -11.069897\nLi Mn Sn P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.564987 0.250000 0.208162 Mn\n0.435012 0.750000 0.791838 Mn\n0.026976 0.750000 0.279745 Sn\n0.973023 0.250000 0.720255 Sn\n0.413713 0.250000 0.925555 P\n0.853200 0.750000 0.606268 P\n0.146799 0.250000 0.393732 P\n0.586286 0.750000 0.074445 P\n0.288566 0.052104 0.859382 O\n0.288566 0.447896 0.859382 O\n0.708580 0.555984 0.667416 O\n0.708580 0.944015 0.667416 O\n0.168304 0.750000 0.621250 O\n0.249941 0.250000 0.526720 O\n0.750058 0.750000 0.473280 O\n0.267793 0.750000 0.076434 O\n0.291419 0.055985 0.332584 O\n0.291419 0.444015 0.332584 O\n0.711434 0.552104 0.140618 O\n0.711434 0.947895 0.140618 O\n0.732206 0.250000 0.923566 O\n0.286913 0.250000 0.054725 O\n0.831695 0.250000 0.378751 O\n0.713086 0.750000 0.945275 O\n",
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"density_atomic": 0.08242322983742711,
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"formula_full": "Li4 Mn2 Sn2 P4 O16",
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{
"id": "jvasp-25794",
"created_at": "2022-09-04T14:37:39.128261Z",
"updated_at": "2022-09-04T14:37:39.128280Z",
"structure_string": "Re4 S2 Cl24\n1.0\n0.000000 8.274335 -0.020070\n10.729669 0.000000 0.000000\n0.000000 -0.735802 -8.410948\nRe S Cl\n4 2 24\ndirect\n0.145954 0.250000 0.386612 Re\n0.645393 0.750000 0.395746 Re\n0.854046 0.750000 0.613389 Re\n0.354607 0.250000 0.604254 Re\n0.821252 0.250000 0.066226 S\n0.178748 0.750000 0.933774 S\n0.409372 0.750000 0.869753 Cl\n0.948215 0.404989 0.337431 Cl\n0.336895 0.075801 0.405403 Cl\n0.806167 0.750000 0.885184 Cl\n0.181773 0.898949 0.085233 Cl\n0.051784 0.595011 0.662569 Cl\n0.378058 0.406108 0.790580 Cl\n0.939110 0.750000 0.343475 Cl\n0.663105 0.575801 0.594597 Cl\n0.060890 0.250000 0.656525 Cl\n0.663105 0.924199 0.594597 Cl\n0.818227 0.398949 0.914767 Cl\n0.590628 0.250000 0.130247 Cl\n0.621941 0.593892 0.209420 Cl\n0.818227 0.101051 0.914767 Cl\n0.336895 0.424199 0.405403 Cl\n0.375805 0.750000 0.438039 Cl\n0.948215 0.095011 0.337431 Cl\n0.378058 0.093892 0.790580 Cl\n0.624195 0.250000 0.561961 Cl\n0.181773 0.601051 0.085233 Cl\n0.621941 0.906108 0.209420 Cl\n0.193833 0.250000 0.114816 Cl\n0.051784 0.904989 0.662569 Cl\n",
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{
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"created_at": "2022-09-04T14:38:17.551395Z",
"updated_at": "2022-09-04T14:38:17.551417Z",
"structure_string": "Rb2 Na1 Sc1 F6\n1.0\n5.263876 -0.000000 3.039100\n1.754625 4.962830 3.039100\n-0.000000 -0.000000 6.078201\nRb Na Sc F\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Sc\n0.763962 0.236038 0.236038 F\n0.236039 0.236038 0.763961 F\n0.236039 0.763962 0.763961 F\n0.236039 0.763962 0.236038 F\n0.763962 0.236038 0.763961 F\n0.763963 0.763962 0.236038 F\n",
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{
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"structure_string": "Mg2 Zn1 As2\n1.0\n4.322851 -0.197042 0.680543\n-2.332069 4.039262 0.000000\n0.982675 0.567348 7.195650\nMg Zn As\n2 1 2\ndirect\n0.667726 0.333864 0.343772 Mg\n0.332273 0.666137 0.656228 Mg\n0.000000 0.000000 0.000000 Zn\n0.582811 0.291406 0.735581 As\n0.417188 0.708595 0.264419 As\n",
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{
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"updated_at": "2022-09-04T14:36:19.120355Z",
"structure_string": "Ba1 Li1 Te1\n1.0\n0.000000 3.940270 3.940270\n3.940270 -0.000000 3.940270\n3.940270 3.940270 0.000000\nBa Li Te\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Te\n",
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{
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]
}