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{
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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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{
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{
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"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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"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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{
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"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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{
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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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"structure_string": "Yb2 Cu18 Sn8\n1.0\n7.495667 -0.000000 -4.279331\n-2.443101 7.086345 -4.279331\n-0.000354 -0.000496 8.703744\nYb Cu Sn\n2 18 8\ndirect\n0.750001 0.750000 0.500000 Yb\n0.250000 0.250000 0.500000 Yb\n0.500000 0.000000 0.000000 Cu\n0.199020 0.947772 0.000001 Cu\n0.447771 0.699020 0.000001 Cu\n0.066210 0.781454 0.347664 Cu\n0.566210 0.066210 0.347664 Cu\n0.718547 0.433790 0.652336 Cu\n0.552229 0.300981 0.000000 Cu\n0.800981 0.052229 0.000000 Cu\n0.781455 0.281454 0.347664 Cu\n0.000000 0.500000 0.000000 Cu\n0.052229 0.199019 0.000000 Cu\n0.947772 0.800981 0.000001 Cu\n0.218546 0.718546 0.652336 Cu\n0.281454 0.566210 0.347664 Cu\n0.433791 0.933791 0.652337 Cu\n0.933791 0.218546 0.652336 Cu\n0.300981 0.447771 0.000000 Cu\n0.699020 0.552229 0.000001 Cu\n0.059588 0.559587 0.744851 Sn\n0.559588 0.685264 0.744852 Sn\n0.940413 0.440413 0.255149 Sn\n0.440413 0.314736 0.255149 Sn\n0.185265 0.059587 0.744851 Sn\n0.685265 0.185264 0.744851 Sn\n0.814736 0.940413 0.255149 Sn\n0.314736 0.814736 0.255149 Sn\n",
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{
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"structure_string": "Cd2 Sb4 Se6 Br4\n1.0\n4.028155 -0.000000 0.700091\n1.297396 9.728539 4.473659\n0.025315 -0.011317 11.792903\nCd Sb Se Br\n2 4 6 4\ndirect\n0.350683 0.846438 0.452196 Cd\n0.649318 0.153562 0.547803 Cd\n0.046400 0.688081 0.219121 Sb\n0.953601 0.311919 0.780879 Sb\n0.704923 0.683667 0.906487 Sb\n0.295078 0.316333 0.093513 Sb\n0.460656 0.864109 0.214582 Se\n0.900274 0.172034 0.027421 Se\n0.539345 0.135891 0.785417 Se\n0.678201 0.503410 0.140192 Se\n0.099727 0.827966 0.972579 Se\n0.321800 0.496590 0.859808 Se\n0.101987 0.342103 0.453922 Br\n0.898014 0.657897 0.546078 Br\n0.213496 0.923419 0.649590 Br\n0.786505 0.076581 0.350410 Br\n",
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"created_at": "2022-09-04T14:35:56.535629Z",
"updated_at": "2022-09-04T14:35:56.535657Z",
"structure_string": "Sr4 Li4 Co4 F24\n1.0\n5.202844 0.000000 -0.184147\n0.000000 8.663208 0.000000\n0.028578 0.000000 10.249571\nSr Li Co F\n4 4 4 24\ndirect\n0.253280 0.283541 0.500287 Sr\n0.746719 0.783541 -0.000287 Sr\n0.253280 0.216459 0.000287 Sr\n0.746720 0.716459 0.499713 Sr\n0.284290 0.918701 0.740088 Li\n0.715710 0.418701 0.759912 Li\n0.715710 0.081299 0.259912 Li\n0.284289 0.581299 0.240088 Li\n0.783361 0.418043 0.251684 Co\n0.216639 0.918043 0.248316 Co\n0.783361 0.081957 0.751684 Co\n0.216639 0.581957 0.748316 Co\n0.072139 0.092563 0.649546 F\n0.491118 0.547258 0.638263 F\n0.391676 0.774943 0.351225 F\n0.508881 0.452742 0.361737 F\n0.009587 0.456542 0.639448 F\n0.072139 0.407437 0.149546 F\n0.608323 0.225057 0.648774 F\n0.009587 0.043458 0.139448 F\n0.363902 0.421542 0.847116 F\n0.990412 0.543458 0.360551 F\n0.879637 0.249553 0.354967 F\n0.636097 0.578458 0.152884 F\n0.990412 0.956542 0.860551 F\n0.491118 0.952742 0.138263 F\n0.636098 0.921542 0.652884 F\n0.363902 0.078458 0.347116 F\n0.120363 0.750448 0.645033 F\n0.508882 0.047258 0.861737 F\n0.879637 0.250448 0.854967 F\n0.927861 0.907437 0.350454 F\n0.120363 0.749553 0.145033 F\n0.391677 0.725058 0.851225 F\n0.927861 0.592564 0.850454 F\n0.608323 0.274943 0.148774 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Sr",
"Li",
"Co",
"F"
],
"chemical_system": "Co-F-Li-Sr",
"density": 3.8453847943650947,
"density_atomic": 0.07791739247045515,
"volume": 462.0277817131848,
"volume_molar": 7.728878712520426,
"formula_full": "Sr4 Li4 Co4 F24",
"formula_reduced": "SrLiCoF6",
"formula_anonymous": "ABCD6",
"energy_above_hull": 0.0053509894444444,
"spacegroup": 14
}
]
}