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"structure_string": "Sm4 Be4 F16\n1.0\n5.272448 0.000000 0.000000\n0.000000 6.774663 0.000000\n0.000000 0.000000 8.246358\nSm Be F\n4 4 16\ndirect\n0.783539 0.899651 0.863221 Sm\n0.283539 0.100348 0.136779 Sm\n0.783539 0.600348 0.363221 Sm\n0.283539 0.399652 0.636779 Sm\n0.283475 0.634230 0.050585 Be\n0.783476 0.365770 0.949415 Be\n0.783476 0.134230 0.449415 Be\n0.283475 0.865769 0.550585 Be\n0.783424 0.942431 0.350685 F\n0.283424 0.057569 0.649315 F\n0.783424 0.557568 0.850685 F\n0.783418 0.410378 0.131882 F\n0.046436 0.730285 0.596665 F\n0.546436 0.269715 0.403335 F\n0.046436 0.769714 0.096665 F\n0.546436 0.230285 0.903335 F\n0.020508 0.269705 0.403365 F\n0.520508 0.730294 0.596636 F\n0.020508 0.230295 0.903365 F\n0.520508 0.769705 0.096636 F\n0.283418 0.910378 0.368118 F\n0.783418 0.089622 0.631882 F\n0.283418 0.589621 0.868118 F\n0.283424 0.442431 0.149315 F\n",
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{
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"structure_string": "Cu4 Bi4 Pb4 S12\n1.0\n4.061060 -0.000000 0.000000\n0.000000 11.312553 0.000000\n0.000000 0.000000 11.825295\nCu Bi Pb S\n4 4 4 12\ndirect\n0.750000 0.793221 0.765703 Cu\n0.750000 0.706778 0.265703 Cu\n0.250000 0.293221 0.734296 Cu\n0.250000 0.206778 0.234296 Cu\n0.750000 0.319520 0.988135 Bi\n0.250000 0.819520 0.511865 Bi\n0.250000 0.680480 0.011865 Bi\n0.750000 0.180480 0.488135 Bi\n0.750000 0.986955 0.168402 Pb\n0.250000 0.486955 0.331598 Pb\n0.250000 0.013045 0.831598 Pb\n0.750000 0.513045 0.668402 Pb\n0.250000 0.143433 0.047060 S\n0.250000 0.444924 0.878999 S\n0.750000 0.201710 0.787217 S\n0.250000 0.055076 0.378999 S\n0.750000 0.944924 0.621000 S\n0.250000 0.356567 0.547060 S\n0.250000 0.798289 0.212783 S\n0.750000 0.298289 0.287217 S\n0.250000 0.701710 0.712782 S\n0.750000 0.555076 0.121000 S\n0.750000 0.856567 0.952939 S\n0.750000 0.643433 0.452939 S\n",
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{
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"updated_at": "2022-09-04T14:37:52.229243Z",
"structure_string": "K8 W4 Se16\n1.0\n7.142527 0.000000 0.000000\n-0.000000 9.744263 0.000000\n0.000000 0.000000 12.570350\nK W Se\n8 4 16\ndirect\n0.750000 0.552341 0.653081 K\n0.250000 0.447659 0.346919 K\n0.750000 0.052341 0.846919 K\n0.250000 0.947659 0.153081 K\n0.750000 0.839785 0.382396 K\n0.250000 0.160215 0.617604 K\n0.750000 0.339785 0.117604 K\n0.250000 0.660215 0.882396 K\n0.250000 0.249941 0.934667 W\n0.750000 0.250059 0.434667 W\n0.750000 0.750059 0.065333 W\n0.250000 0.749940 0.565333 W\n0.750000 0.484001 0.385823 Se\n0.750000 0.721370 0.880375 Se\n0.011490 0.640327 0.135996 Se\n0.250000 0.015999 0.885823 Se\n0.488510 0.140327 0.364004 Se\n0.988511 0.859673 0.635996 Se\n0.488510 0.640327 0.135996 Se\n0.511490 0.359673 0.864004 Se\n0.511490 0.859673 0.635996 Se\n0.011490 0.140327 0.364004 Se\n0.988511 0.359673 0.864004 Se\n0.750000 0.221370 0.619625 Se\n0.250000 0.278630 0.119625 Se\n0.250000 0.778629 0.380375 Se\n0.750000 0.984000 0.114177 Se\n0.250000 0.515999 0.614177 Se\n",
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"structure_string": "Ca4 Nb4 O12\n1.0\n5.537983 -0.000000 0.000000\n0.000000 5.717710 0.000000\n0.000000 0.000000 7.950385\nCa Nb O\n4 4 12\ndirect\n0.989146 0.946042 0.750000 Ca\n0.489147 0.553958 0.250000 Ca\n0.510853 0.446042 0.750000 Ca\n0.010853 0.053958 0.250000 Ca\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.407687 0.029493 0.750000 O\n0.907686 0.470507 0.250000 O\n0.802292 0.202493 0.548291 O\n0.802292 0.202493 0.951710 O\n0.302293 0.297507 0.048291 O\n0.697707 0.702493 0.548291 O\n0.197707 0.797507 0.451710 O\n0.197707 0.797507 0.048291 O\n0.697707 0.702493 0.951710 O\n0.302293 0.297507 0.451710 O\n0.592313 0.970507 0.250000 O\n0.092313 0.529493 0.750000 O\n",
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{
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"structure_string": "Al4 H4 O8\n1.0\n2.869446 0.000000 0.000000\n-0.000000 4.415954 0.000000\n0.000000 0.000000 9.484903\nAl H O\n4 4 8\ndirect\n0.250000 0.451065 0.356786 Al\n0.250000 0.048934 0.856786 Al\n0.750001 0.548934 0.643214 Al\n0.750001 0.951065 0.143214 Al\n0.250000 0.086699 0.590857 H\n0.250000 0.413300 0.090858 H\n0.750001 0.913300 0.409142 H\n0.750001 0.586699 0.909142 H\n0.250000 0.795158 0.697488 O\n0.250000 0.704840 0.197488 O\n0.750001 0.204841 0.302512 O\n0.750001 0.295159 0.802512 O\n0.250000 0.303115 0.554578 O\n0.250000 0.196884 0.054578 O\n0.750001 0.696884 0.445422 O\n0.750001 0.803115 0.945422 O\n",
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{
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{
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"created_at": "2022-09-04T14:37:53.509481Z",
"updated_at": "2022-09-04T14:37:53.509498Z",
"structure_string": "Rb8 Cd12 Se16\n1.0\n6.854575 -0.000000 0.000000\n-0.000000 11.087291 0.000000\n0.000000 0.000000 14.645786\nRb Cd Se\n8 12 16\ndirect\n0.021978 0.250000 0.538747 Rb\n0.521978 0.750000 0.961254 Rb\n0.978021 0.750000 0.461254 Rb\n0.478022 0.250000 0.038747 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.746673 0.250000 0.795706 Cd\n0.246674 0.750000 0.704294 Cd\n0.753326 0.250000 0.295706 Cd\n0.310681 0.093595 0.745469 Cd\n0.810681 0.906405 0.754531 Cd\n0.253326 0.750000 0.204294 Cd\n0.189318 0.406405 0.245469 Cd\n0.689318 0.906405 0.254531 Cd\n0.189318 0.093595 0.245469 Cd\n0.310681 0.406405 0.745469 Cd\n0.810681 0.593595 0.754531 Cd\n0.689318 0.593595 0.254531 Cd\n0.609449 0.750000 0.647411 Se\n0.890550 0.750000 0.147411 Se\n0.541292 0.250000 0.639465 Se\n0.041293 0.750000 0.860536 Se\n0.458707 0.750000 0.360536 Se\n0.958707 0.250000 0.139465 Se\n0.591123 0.036098 0.865266 Se\n0.908876 0.463902 0.365266 Se\n0.408877 0.536098 0.134734 Se\n0.408877 0.963902 0.134734 Se\n0.908876 0.036098 0.365266 Se\n0.591123 0.463902 0.865266 Se\n0.091123 0.536098 0.634734 Se\n0.109449 0.250000 0.852589 Se\n0.091123 0.963902 0.634734 Se\n0.390551 0.250000 0.352589 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Cd",
"Se"
],
"chemical_system": "Cd-Rb-Se",
"density": 4.917248654154916,
"density_atomic": 0.03234326340978405,
"volume": 1113.0602235119466,
"volume_molar": 18.619459278738898,
"formula_full": "Rb8 Cd12 Se16",
"formula_reduced": "Rb2Cd3Se4",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 0.0,
"spacegroup": 62
}
]
}