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{
"id": "jvasp-122131",
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{
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"structure_string": "K2 Na1 Ce1 I6\n1.0\n7.516473 -0.000000 4.339638\n2.505491 7.086598 4.339638\n-0.000000 -0.000000 8.679275\nK Na Ce I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Ce\n0.747936 0.252064 0.252064 I\n0.252063 0.252064 0.747937 I\n0.252063 0.747937 0.747937 I\n0.252063 0.747937 0.252064 I\n0.747936 0.252064 0.747937 I\n0.747936 0.747937 0.252064 I\n",
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{
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"updated_at": "2022-09-04T14:38:35.987719Z",
"structure_string": "Dy10 Pb6\n1.0\n4.502279 -7.798175 0.000000\n4.502279 7.798175 -0.000000\n-0.000000 0.000000 6.585027\nDy Pb\n10 6\ndirect\n0.763475 0.000000 0.750000 Dy\n0.000000 0.236525 0.250000 Dy\n0.333333 0.666667 0.000000 Dy\n0.666667 0.333333 0.000000 Dy\n0.236525 0.236525 0.750000 Dy\n0.236525 0.000000 0.250000 Dy\n0.763476 0.763476 0.250000 Dy\n0.000000 0.763475 0.750000 Dy\n0.333333 0.666667 0.500000 Dy\n0.666667 0.333333 0.500000 Dy\n0.605691 0.605691 0.750000 Pb\n0.605691 0.000000 0.250000 Pb\n0.000000 0.605691 0.250000 Pb\n0.394309 0.000000 0.750000 Pb\n0.000000 0.394309 0.750000 Pb\n0.394309 0.394309 0.250000 Pb\n",
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"structure_string": "Ba4 H8 C8 O16\n1.0\n6.359811 0.000000 0.000000\n0.000000 6.638695 0.000000\n0.000000 0.000000 10.951828\nBa H C O\n4 8 8 16\ndirect\n0.441882 0.672938 0.125921 Ba\n0.558117 0.172938 0.374080 Ba\n0.058118 0.327061 0.625921 Ba\n0.941882 0.827061 0.874080 Ba\n0.221034 0.213741 0.043309 H\n0.451025 0.986619 0.783766 H\n0.548975 0.486619 0.716235 H\n0.778966 0.713740 0.456691 H\n0.278966 0.786259 0.543309 H\n0.951025 0.513380 0.216234 H\n0.721034 0.286259 0.956691 H\n0.048975 0.013380 0.283766 H\n-0.033756 -0.078974 0.214580 C\n0.847681 0.801242 0.533079 C\n0.466244 0.578973 0.785421 C\n0.533756 0.078974 0.714580 C\n0.347681 0.698757 0.466921 C\n0.152319 0.301243 0.966921 C\n0.033756 0.421026 0.285421 C\n0.652319 0.198757 0.033079 C\n0.567546 0.622570 0.882600 O\n0.388875 0.515163 0.486620 O\n0.280732 0.633716 0.760812 O\n0.432454 0.122570 0.617400 O\n0.380167 0.793333 0.367135 O\n0.111125 0.484836 0.986620 O\n0.780732 0.866283 0.239188 O\n0.219268 0.366283 0.260812 O\n0.619833 0.293333 0.132865 O\n0.888875 -0.015163 0.513381 O\n0.067546 0.877429 0.117400 O\n0.119833 0.206666 0.867135 O\n0.932453 0.377429 0.382600 O\n0.611124 0.015163 0.013381 O\n0.880167 0.706666 0.632865 O\n0.719268 0.133716 0.739188 O\n",
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{
"id": "jvasp-10471",
"created_at": "2022-09-04T14:37:05.561227Z",
"updated_at": "2022-09-04T14:37:05.561246Z",
"structure_string": "K4 Ta2 Cu2 Se8\n1.0\n5.601555 -0.000000 1.341837\n2.800778 6.728814 0.670918\n0.021461 0.000000 12.273292\nK Ta Cu Se\n4 2 2 8\ndirect\n0.804911 0.750000 0.390177 K\n0.445088 0.750000 0.109824 K\n0.195088 0.250000 0.609823 K\n0.554911 0.250000 0.890177 K\n0.625000 0.750000 0.750000 Ta\n0.375000 0.250000 0.250000 Ta\n0.874999 0.250000 0.250000 Cu\n0.125000 0.750000 0.750000 Cu\n0.453442 0.459909 0.366497 Se\n0.220153 0.959909 0.866497 Se\n0.913350 0.540090 0.866497 Se\n0.819939 0.959909 0.633504 Se\n0.086649 0.459909 0.133503 Se\n0.180061 0.040090 0.366497 Se\n0.546558 0.540090 0.633504 Se\n0.779847 0.040090 0.133504 Se\n",
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{
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"created_at": "2022-09-04T14:35:56.969238Z",
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"structure_string": "Ba4 H8 C8 O16\n1.0\n8.860846 0.000000 0.000000\n0.000000 7.638982 0.000000\n0.000000 0.000000 6.832715\nBa H C O\n4 8 8 16\ndirect\n0.911403 0.538255 0.327706 Ba\n0.588598 0.461744 0.827706 Ba\n0.411403 0.961744 0.672295 Ba\n0.088598 0.038256 0.172295 Ba\n0.446709 0.699226 0.250777 H\n0.053292 0.300774 0.750777 H\n0.946709 0.800774 0.749224 H\n0.553292 0.199226 0.249223 H\n0.738280 0.045594 0.986282 H\n0.761720 0.954406 0.486281 H\n0.238280 0.454406 0.013719 H\n0.261720 0.545594 0.513719 H\n0.264813 0.400705 0.496085 C\n0.235187 0.599295 -0.003915 C\n0.735187 0.900705 0.003915 C\n0.764814 0.099295 0.503916 C\n0.040971 0.871474 0.677809 C\n0.959029 0.371474 0.822192 C\n0.540971 0.628526 0.322192 C\n0.459029 0.128526 0.177808 C\n0.860189 0.182332 0.402417 O\n0.639811 0.817668 0.902417 O\n0.170477 0.334481 0.377116 O\n0.329523 0.665519 0.877116 O\n0.670477 0.165519 0.622885 O\n0.829524 0.834481 0.122884 O\n0.394012 0.007691 0.273225 O\n0.894012 0.492308 0.726775 O\n0.605989 0.507691 0.226775 O\n0.421732 0.176812 0.005705 O\n0.078268 0.823188 0.505705 O\n0.921732 0.323188 0.994296 O\n0.578269 0.676812 0.494296 O\n0.139811 0.682332 0.097584 O\n0.105989 0.992308 0.773226 O\n0.360189 0.317668 0.597584 O\n",
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"structure_string": "Li4 P20\n1.0\n6.636218 0.000000 0.000000\n0.000000 6.634601 0.000000\n0.000000 0.000000 10.506038\nLi P\n4 20\ndirect\n0.051012 0.464298 0.921341 Li\n0.551012 0.535702 0.078659 Li\n0.051012 0.035702 0.421341 Li\n0.551012 0.964298 0.578659 Li\n0.685705 0.393586 0.872453 P\n0.185705 0.606414 0.127547 P\n0.667535 0.938878 0.191567 P\n0.167534 0.061122 0.808433 P\n0.667535 0.561122 0.691567 P\n0.167534 0.438878 0.308433 P\n0.668106 0.420991 0.305732 P\n0.168106 0.579009 0.694268 P\n0.668106 0.079009 0.805733 P\n0.411864 0.401595 0.593469 P\n0.185705 0.893586 0.627547 P\n0.911864 0.598405 0.406531 P\n0.411864 0.098405 0.093469 P\n0.911864 0.901595 0.906531 P\n0.924779 0.413968 0.586081 P\n0.424779 0.586032 0.413920 P\n0.924779 0.086032 0.086081 P\n0.424779 0.913968 0.913920 P\n0.168106 0.920991 0.194268 P\n0.685705 0.106414 0.372453 P\n",
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"structure_string": "Sr1 V4 Bi6 O20\n1.0\n7.122315 -0.003460 -0.555906\n-3.166318 6.968572 -2.227568\n-0.060135 -0.017624 9.333971\nSr V Bi O\n1 4 6 20\ndirect\n-0.000000 0.500000 -0.000000 Sr\n0.052104 0.775733 0.755923 V\n0.652648 0.102035 0.738273 V\n0.947896 0.224267 0.244076 V\n0.347352 0.897965 0.261726 V\n0.568881 0.704001 0.917311 Bi\n0.191792 0.214845 0.669419 Bi\n0.808208 0.785156 0.330580 Bi\n0.431119 0.295999 0.082688 Bi\n0.657421 0.370449 0.487837 Bi\n0.342579 0.629552 0.512163 Bi\n0.113143 0.739190 0.279433 O\n0.634324 0.867540 0.686876 O\n0.869645 0.663940 0.849175 O\n0.324011 0.415271 0.899956 O\n0.457173 0.115800 0.626073 O\n0.675988 0.584730 0.100043 O\n0.241638 0.688673 0.757147 O\n0.452524 0.471755 0.636169 O\n0.547476 0.528245 0.363831 O\n0.941977 0.699111 0.563740 O\n0.646687 0.190032 0.926632 O\n0.353313 0.809968 0.073367 O\n0.058023 0.300889 0.436260 O\n0.156027 0.024328 0.833652 O\n0.365675 0.132460 0.313123 O\n0.758362 0.311328 0.242852 O\n0.542827 0.884200 0.373926 O\n0.843973 0.975672 0.166347 O\n0.886857 0.260811 0.720567 O\n0.130355 0.336060 0.150824 O\n",
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{
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"created_at": "2022-09-04T14:37:10.310912Z",
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"structure_string": "Rb6 Se6\n1.0\n4.647315 -8.049386 0.000000\n4.647315 8.049386 -0.000000\n0.000000 -0.000000 6.183558\nRb Se\n6 6\ndirect\n0.686755 0.000000 0.500000 Rb\n0.313246 0.313246 0.500000 Rb\n0.000000 0.686755 0.500000 Rb\n0.352293 0.000000 0.000000 Rb\n0.647708 0.647708 0.000000 Rb\n0.000000 0.352293 0.000000 Rb\n0.666668 0.333333 0.698608 Se\n0.666668 0.333333 0.301392 Se\n0.333333 0.666668 0.301392 Se\n0.333333 0.666668 0.698608 Se\n0.000000 0.000000 0.197033 Se\n0.000000 0.000000 0.802967 Se\n",
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"id": "jvasp-96785",
"created_at": "2022-09-04T14:36:03.295033Z",
"updated_at": "2022-09-04T14:36:03.295050Z",
"structure_string": "Ba4 Li4 Al4 F24\n1.0\n5.403288 -0.011770 0.000000\n-0.070590 8.502301 0.000000\n0.000000 0.000000 10.074523\nBa Li Al F\n4 4 4 24\ndirect\n0.698433 0.500824 0.807897 Ba\n0.301567 0.499176 0.192103 Ba\n0.698433 0.000824 0.692102 Ba\n0.301567 -0.000824 0.307897 Ba\n0.234181 0.179797 0.915568 Li\n0.765820 0.320203 0.415568 Li\n0.765820 0.820203 0.084432 Li\n0.234181 0.679797 0.584432 Li\n0.234654 0.770170 0.915724 Al\n0.765346 0.729830 0.415724 Al\n0.765346 0.229830 0.084276 Al\n0.234654 0.270170 0.584276 Al\n0.675871 0.526465 0.403253 F\n0.378272 0.746253 0.750474 F\n0.621728 0.753746 0.250474 F\n0.621728 0.253746 0.249525 F\n0.525801 0.207832 0.507167 F\n0.474199 0.292168 0.007167 F\n0.474199 0.792168 0.492832 F\n0.525801 0.707832 0.992832 F\n0.927167 0.305936 0.646724 F\n0.324130 0.973535 0.903253 F\n0.072833 0.194064 0.146724 F\n0.927167 0.805936 0.853276 F\n0.166318 0.057641 0.589901 F\n0.833683 0.442359 0.089901 F\n0.378272 0.246253 0.749525 F\n0.166318 0.557641 0.910098 F\n0.113150 0.292269 0.413486 F\n0.886851 0.207731 0.913486 F\n0.886851 0.707731 0.586513 F\n0.113150 0.792269 0.086513 F\n0.324130 0.473535 0.596747 F\n0.675871 0.026465 0.096747 F\n0.072833 0.694064 0.353276 F\n0.833683 0.942359 0.410098 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Al",
"F"
],
"chemical_system": "Al-Ba-F-Li",
"density": 4.093626559873309,
"density_atomic": 0.07778417864376744,
"volume": 462.8190543075761,
"volume_molar": 7.742115254028632,
"formula_full": "Ba4 Li4 Al4 F24",
"formula_reduced": "BaLiAlF6",
"formula_anonymous": "ABCD6",
"energy_above_hull": 0.0,
"spacegroup": 14
}
]
}