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{
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{
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{
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"updated_at": "2022-09-04T14:36:12.932285Z",
"structure_string": "K4 Li8 B4 O12\n1.0\n6.377296 -0.000000 0.000000\n-0.000000 6.474720 0.000000\n0.000000 0.000000 7.919134\nK Li B O\n4 8 4 12\ndirect\n0.750000 0.393553 0.997019 K\n0.750000 0.106447 0.497020 K\n0.250000 0.893553 0.502980 K\n0.250000 0.606447 0.002980 K\n0.540401 0.964938 0.859997 Li\n0.459599 0.035062 0.140003 Li\n0.040401 0.464938 0.640003 Li\n0.959600 0.964938 0.859997 Li\n0.959600 0.535062 0.359997 Li\n0.459599 0.464938 0.640003 Li\n0.040401 0.035062 0.140003 Li\n0.540401 0.535062 0.359997 Li\n0.750000 0.670077 0.656845 B\n0.250000 0.329923 0.343155 B\n0.750000 0.829923 0.156845 B\n0.250000 0.170077 0.843155 B\n0.441794 0.240575 0.785462 O\n0.441794 0.259425 0.285462 O\n0.941794 0.740575 0.714537 O\n0.750000 0.509092 0.537505 O\n0.250000 0.490908 0.462495 O\n0.058207 0.240575 0.785462 O\n0.941794 0.759425 0.214538 O\n0.558207 0.759425 0.214538 O\n0.750000 0.990908 0.037505 O\n0.058207 0.259425 0.285462 O\n0.250000 0.009092 0.962494 O\n0.558207 0.740575 0.714537 O\n",
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{
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"structure_string": "Li4 Ti6 Ni2 O16\n1.0\n2.954043 -5.116553 0.000000\n2.954043 5.116553 0.000000\n-0.000000 0.000000 9.568601\nLi Ti Ni O\n4 6 2 16\ndirect\n0.333333 0.666666 0.107867 Li\n0.000000 0.000000 0.001109 Li\n0.000000 0.000000 0.501109 Li\n0.666666 0.333333 0.607866 Li\n0.337062 0.168530 0.285409 Ti\n0.831469 0.662937 0.285409 Ti\n0.831469 0.168530 0.285409 Ti\n0.662937 0.831469 0.785409 Ti\n0.168530 0.831469 0.785409 Ti\n0.168530 0.337062 0.785409 Ti\n0.333333 0.666666 0.512152 Ni\n0.666666 0.333333 0.012152 Ni\n0.840138 0.680278 0.894977 O\n0.319721 0.159860 0.894977 O\n0.666666 0.333333 0.397434 O\n0.964612 0.482305 0.167421 O\n0.517694 0.482305 0.167421 O\n0.159860 0.319721 0.394977 O\n0.482305 0.517694 0.667421 O\n0.482305 0.964612 0.667421 O\n0.680278 0.840138 0.394977 O\n0.000000 0.000000 0.184071 O\n0.000000 0.000000 0.684071 O\n0.333333 0.666666 0.897434 O\n0.517694 0.035387 0.167421 O\n0.159860 0.840139 0.394977 O\n0.035387 0.517694 0.667421 O\n0.840139 0.159860 0.894977 O\n",
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{
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"structure_string": "H16 C8 O4\n1.0\n7.553264 0.038948 -0.511775\n-6.595448 3.681493 -0.511775\n-0.010027 -0.038948 7.570576\nH C O\n16 8 4\ndirect\n0.508796 0.327381 0.095624 H\n0.654363 0.442532 0.589218 H\n0.853313 0.065146 0.410781 H\n0.065145 0.654364 0.211832 H\n0.106673 0.762838 0.611706 H\n0.151132 0.494966 0.388293 H\n0.762838 0.151133 0.656165 H\n0.494966 0.106674 0.343835 H\n0.442531 0.853313 0.788167 H\n0.327137 0.455831 0.503875 H\n0.823262 0.327138 0.871305 H\n0.455831 0.951956 0.128694 H\n0.327381 0.231756 0.818585 H\n0.413171 0.508796 0.181415 H\n0.231756 0.413171 0.904375 H\n0.951955 0.823263 0.496124 H\n0.934199 0.729835 0.610219 C\n0.119615 0.323979 0.389780 C\n0.729834 0.119616 0.795635 C\n0.323978 0.934199 0.204364 C\n0.148773 0.258993 0.209424 C\n0.939349 0.148773 0.889780 C\n0.258993 0.049570 0.110220 C\n0.049568 0.939349 0.790575 C\n0.874751 0.094221 0.068063 O\n0.094221 0.026157 0.219469 O\n0.806687 0.874751 0.780530 O\n0.026156 0.806687 0.931936 O\n",
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"structure_string": "Si2 H16 C4 N2 Cl2 O2\n1.0\n5.465383 0.041546 -1.201994\n-0.784684 6.181577 -1.226413\n-0.032327 0.025497 8.628556\nSi H C N Cl O\n2 16 4 2 2 2\ndirect\n0.941045 0.296699 0.677645 Si\n0.058955 0.703302 0.322357 Si\n0.183473 0.848419 0.480203 H\n0.777419 0.434051 0.986088 H\n0.538102 0.091743 0.254275 H\n0.715013 0.842650 0.657943 H\n0.284987 0.157352 0.342058 H\n0.792495 0.192534 0.068110 H\n0.222581 0.565950 0.013913 H\n0.152344 0.494332 0.275189 H\n0.207505 0.807468 0.931891 H\n0.265226 0.164310 0.131485 H\n0.506674 0.246989 0.947467 H\n0.816527 0.151582 0.519799 H\n0.734774 0.835691 0.868516 H\n0.847656 0.505670 0.724813 H\n0.461898 0.908259 0.745727 H\n0.493326 0.753012 0.052534 H\n0.291812 0.737810 0.035735 C\n0.708188 0.262192 0.964267 C\n0.335715 0.081396 0.230456 C\n0.664285 0.918605 0.769545 C\n0.239560 0.852982 0.185695 N\n0.760440 0.147019 0.814306 N\n0.288797 0.404912 0.636207 Cl\n0.711203 0.595090 0.363794 Cl\n0.036295 0.168885 0.832508 O\n0.963705 0.831116 0.167494 O\n",
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"formula_reduced": "Tl2SO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4801241714285711,
"spacegroup": 62
},
{
"id": "jvasp-99191",
"created_at": "2022-09-04T14:36:35.661021Z",
"updated_at": "2022-09-04T14:36:35.661048Z",
"structure_string": "K4 P4 Pb4 S16\n1.0\n6.613306 0.000000 0.000000\n0.000000 6.643420 0.000000\n0.000000 0.000000 16.562063\nK P Pb S\n4 4 4 16\ndirect\n0.976434 0.250000 0.788767 K\n0.523567 0.250000 0.288767 K\n0.023567 0.750000 0.211233 K\n0.476434 0.750000 0.711232 K\n0.721967 0.750000 0.402617 P\n0.778034 0.750000 0.902617 P\n0.221967 0.250000 0.097383 P\n0.278033 0.250000 0.597383 P\n0.718410 0.250000 0.023527 Pb\n0.281591 0.750000 0.976473 Pb\n0.781591 0.250000 0.523527 Pb\n0.218410 0.750000 0.476473 Pb\n0.398798 0.002528 0.121800 S\n0.527660 0.250000 0.670697 S\n0.972341 0.250000 0.170697 S\n0.852145 0.750000 0.024336 S\n0.601203 0.502528 0.878200 S\n0.647856 0.750000 0.524336 S\n0.898798 0.502528 0.378200 S\n0.472340 0.750000 0.329303 S\n0.601203 0.997472 0.878200 S\n0.398798 0.497472 0.121800 S\n0.101202 0.497472 0.621800 S\n0.352145 0.250000 0.475664 S\n0.898798 0.997472 0.378200 S\n0.147855 0.250000 0.975664 S\n0.101202 0.002528 0.621800 S\n0.027660 0.750000 0.829302 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"P",
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],
"chemical_system": "K-P-Pb-S",
"density": 3.701770794227264,
"density_atomic": 0.03847984121723573,
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"formula_full": "K4 P4 Pb4 S16",
"formula_reduced": "KPPbS4",
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{
"id": "jvasp-88170",
"created_at": "2022-09-04T14:36:13.065821Z",
"updated_at": "2022-09-04T14:36:13.065851Z",
"structure_string": "Hg4 N24\n1.0\n6.264121 0.000000 0.000000\n0.000000 6.283415 0.000000\n0.000000 0.000000 10.631395\nHg N\n4 24\ndirect\n0.762603 0.765372 0.964840 Hg\n0.237397 0.265372 0.035160 Hg\n0.237397 0.765372 0.464840 Hg\n0.762603 0.265372 0.535160 Hg\n0.947448 0.618912 0.417440 N\n0.608822 0.270433 0.882117 N\n0.881758 0.119101 0.190006 N\n0.804302 0.605621 0.211646 N\n0.118242 0.619101 0.809994 N\n0.528580 0.884335 0.539080 N\n0.052552 0.118913 0.582560 N\n0.471420 0.384336 0.460919 N\n0.528580 0.384336 0.960919 N\n0.947448 0.118913 0.082560 N\n0.608822 0.770432 0.617883 N\n0.195698 0.105621 0.788354 N\n0.304737 0.167225 0.307345 N\n0.304737 0.667224 0.192655 N\n0.052552 0.618912 0.917439 N\n0.391178 0.270433 0.382117 N\n0.118242 0.119101 0.690005 N\n0.195698 0.605621 0.711646 N\n0.471420 0.884335 0.039081 N\n0.695263 0.167225 0.807345 N\n0.391178 0.770432 0.117883 N\n0.695263 0.667224 0.692655 N\n0.804302 0.105621 0.288354 N\n0.881758 0.619101 0.309994 N\n",
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"elements": [
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],
"chemical_system": "Hg-N",
"density": 4.5179761074592655,
"density_atomic": 0.06691321460332507,
"volume": 418.4524710999106,
"volume_molar": 8.999927436905335,
"formula_full": "Hg4 N24",
"formula_reduced": "HgN6",
"formula_anonymous": "AB6",
"energy_above_hull": 4.870849157142857,
"spacegroup": 29
}
]
}