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{
"id": "jvasp-25518",
"created_at": "2022-09-04T14:38:06.112461Z",
"updated_at": "2022-09-04T14:38:06.112482Z",
"structure_string": "K8 Au12 S10\n1.0\n4.807713 -8.327202 0.000000\n4.807713 8.327202 0.000000\n0.000000 0.000000 9.942731\nK Au S\n8 12 10\ndirect\n0.579773 0.933555 0.750000 K\n0.066445 0.646218 0.750000 K\n0.353782 0.420227 0.750000 K\n0.420227 0.353782 0.250000 K\n0.646218 0.066445 0.250000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.933555 0.579773 0.250000 K\n0.555633 0.719834 0.084395 Au\n0.719834 0.555633 0.915605 Au\n0.835798 0.280165 0.584395 Au\n0.444367 0.164201 0.584395 Au\n0.444367 0.164201 0.915605 Au\n0.835798 0.280165 0.915605 Au\n0.280165 0.835798 0.084395 Au\n0.719834 0.555633 0.584395 Au\n0.555633 0.719834 0.415605 Au\n0.280165 0.835798 0.415605 Au\n0.164201 0.444367 0.415605 Au\n0.164201 0.444367 0.084395 Au\n0.971600 0.223788 0.750000 S\n0.252188 0.028400 0.750000 S\n0.333333 0.666667 0.550517 S\n0.333333 0.666667 0.949483 S\n0.666667 0.333333 0.050517 S\n0.666667 0.333333 0.449483 S\n0.028400 0.252188 0.250000 S\n0.223788 0.971600 0.250000 S\n0.747811 0.776211 0.250000 S\n0.776211 0.747811 0.750000 S\n",
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{
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"structure_string": "K4 Sb2 Au2\n1.0\n6.516438 0.012822 0.000000\n-1.808809 6.260378 0.000000\n-0.000000 -0.000000 6.549123\nK Sb Au\n4 2 2\ndirect\n0.840586 0.496938 0.750000 K\n0.503062 0.159414 0.250000 K\n0.496938 0.840586 0.750000 K\n0.159414 0.503062 0.250000 K\n0.726688 0.726688 0.250000 Sb\n0.273312 0.273312 0.750000 Sb\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n",
"nsites": 8,
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],
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"density_atomic": 0.029926035407492817,
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"formula_full": "K4 Sb2 Au2",
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"formula_anonymous": "ABC2",
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"spacegroup": 63
},
{
"id": "jvasp-40429",
"created_at": "2022-09-04T14:37:40.905912Z",
"updated_at": "2022-09-04T14:37:40.905935Z",
"structure_string": "K4 Sb2 Au2\n1.0\n0.000000 0.000000 6.570567\n-5.208982 -3.909378 -0.000000\n5.208982 -3.909378 -0.000000\nK Sb Au\n4 2 2\ndirect\n0.749999 0.501773 0.158891 K\n0.250000 0.841110 0.498228 K\n0.749999 0.158891 0.501773 K\n0.250000 0.498228 0.841110 K\n0.250000 0.272697 0.272697 Sb\n0.749999 0.727303 0.727303 Sb\n0.000000 0.000000 0.000000 Au\n0.499999 0.000000 0.000000 Au\n",
"nsites": 8,
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"elements": [
"K",
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"formula_full": "K4 Sb2 Au2",
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"spacegroup": 63
},
{
"id": "jvasp-2937",
"created_at": "2022-09-04T14:37:15.360702Z",
"updated_at": "2022-09-04T14:37:15.360731Z",
"structure_string": "K3 Sb2 Au3\n1.0\n5.735843 -0.013739 5.609809\n2.351488 5.231690 5.609809\n-0.021295 -0.013739 8.023054\nK Sb Au\n3 2 3\ndirect\n0.500000 0.500000 0.500000 K\n0.920973 0.920972 0.920972 K\n0.079028 0.079028 0.079028 K\n0.239186 0.239186 0.239186 Sb\n0.760815 0.760814 0.760814 Sb\n0.500000 -0.000000 0.500000 Au\n0.000001 0.500000 0.499999 Au\n0.500000 0.500000 0.000000 Au\n",
"nsites": 8,
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],
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"density": 6.53301009004654,
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"volume": 241.9036957535309,
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},
{
"id": "jvasp-91349",
"created_at": "2022-09-04T14:36:22.410451Z",
"updated_at": "2022-09-04T14:36:22.410468Z",
"structure_string": "K6 Au2 Se26\n1.0\n4.872687 0.000000 0.000000\n0.000000 13.577186 -0.971772\n0.000000 -0.050937 14.957530\nK Au Se\n6 2 26\ndirect\n0.804252 0.841483 0.724140 K\n0.804252 0.658518 0.275860 K\n0.828403 0.750000 0.000000 K\n0.171598 0.250000 0.000000 K\n0.195748 0.158518 0.275860 K\n0.195748 0.341482 0.724140 K\n0.000000 0.500000 0.500000 Au\n0.000000 -0.000000 0.500000 Au\n0.629876 0.917105 0.265181 Se\n0.683240 0.049881 0.379012 Se\n0.325431 0.917864 0.932730 Se\n0.316760 0.950119 0.620988 Se\n0.316760 0.549881 0.379012 Se\n0.591100 0.250000 0.500000 Se\n0.408901 0.750000 0.500000 Se\n0.108720 0.840166 0.409557 Se\n0.108720 0.659834 0.590443 Se\n0.891280 0.159834 0.590443 Se\n0.891280 0.340166 0.409557 Se\n0.692715 0.238054 0.152019 Se\n0.692715 0.261946 0.847981 Se\n0.307285 0.761946 0.847981 Se\n0.307285 0.738054 0.152019 Se\n0.674570 0.082136 0.067270 Se\n0.683240 0.450119 0.620988 Se\n0.370125 0.082895 0.734819 Se\n0.325431 0.582136 0.067270 Se\n0.927220 0.960900 0.143979 Se\n0.927220 0.539100 0.856021 Se\n0.072781 0.039100 0.856021 Se\n0.072781 0.460900 0.143979 Se\n0.629876 0.582895 0.734819 Se\n0.370125 0.417105 0.265181 Se\n0.674570 0.417864 0.932730 Se\n",
"nsites": 34,
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"elements": [
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"Se"
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"volume": 989.3097680835237,
"volume_molar": 17.5228314077704,
"formula_full": "K6 Au2 Se26",
"formula_reduced": "K3AuSe13",
"formula_anonymous": "AB3C13",
"energy_above_hull": 1.168405119607843,
"spacegroup": 13
},
{
"id": "jvasp-14056",
"created_at": "2022-09-04T14:38:05.903950Z",
"updated_at": "2022-09-04T14:38:05.903974Z",
"structure_string": "K4 Au4 Se20\n1.0\n7.882562 -0.000000 3.410833\n2.497019 9.398822 5.043159\n-0.060868 0.030699 10.954532\nK Au Se\n4 4 20\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.250000 0.881076 0.618924 Au\n0.250000 0.618924 0.881076 Au\n0.750000 0.381076 0.118924 Au\n0.750000 0.118924 0.381076 Au\n0.560504 0.778714 0.522599 Se\n0.439495 0.221285 0.477401 Se\n0.638182 0.278714 0.022599 Se\n0.938547 0.352423 0.647576 Se\n0.438547 0.147577 0.852423 Se\n0.561452 0.852423 0.147576 Se\n0.061452 0.647576 0.352423 Se\n0.842573 0.718155 0.053811 Se\n0.114539 0.781845 0.446189 Se\n0.657427 0.446189 0.781844 Se\n0.385460 0.053811 0.718155 Se\n0.157427 0.281845 0.946189 Se\n0.885460 0.218156 0.553811 Se\n0.060504 0.022599 0.278715 Se\n0.614539 0.946188 0.281845 Se\n0.138182 0.522599 0.778714 Se\n0.939495 0.977401 0.721285 Se\n0.361817 0.721285 0.977401 Se\n0.861817 0.477401 0.221285 Se\n0.342573 0.553811 0.218156 Se\n",
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"density_atomic": 0.034458206385173586,
"volume": 812.5785679909221,
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"formula_full": "K4 Au4 Se20",
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"formula_anonymous": "ABC5",
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"spacegroup": 72
},
{
"id": "jvasp-19035",
"created_at": "2022-09-04T14:38:13.020574Z",
"updated_at": "2022-09-04T14:38:13.020601Z",
"structure_string": "K4 Au4 Se20\n1.0\n7.882566 -0.000000 3.410835\n2.497020 9.398821 5.043163\n-0.060866 0.030702 10.954533\nK Au Se\n4 4 20\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.250000 0.881076 0.618924 Au\n0.250000 0.618924 0.881076 Au\n0.750000 0.381076 0.118924 Au\n0.750000 0.118924 0.381075 Au\n0.560504 0.778714 0.522598 Se\n0.439496 0.221285 0.477401 Se\n0.638183 0.278714 0.022598 Se\n0.938547 0.352424 0.647576 Se\n0.438547 0.147576 0.852423 Se\n0.561453 0.852424 0.147576 Se\n0.061453 0.647576 0.352424 Se\n0.842573 0.718155 0.053811 Se\n0.114540 0.781844 0.446189 Se\n0.657427 0.446189 0.781844 Se\n0.385460 0.053811 0.718155 Se\n0.157427 0.281844 0.946189 Se\n0.885460 0.218156 0.553811 Se\n0.060504 0.022599 0.278714 Se\n0.614540 0.946189 0.281844 Se\n0.138182 0.522598 0.778714 Se\n0.939496 0.977401 0.721285 Se\n0.361817 0.721285 0.977401 Se\n0.861818 0.477401 0.221285 Se\n0.342573 0.553811 0.218156 Se\n",
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"formula_full": "K4 Au4 Se20",
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},
{
"id": "jvasp-63450",
"created_at": "2022-09-04T14:36:10.465129Z",
"updated_at": "2022-09-04T14:36:10.465155Z",
"structure_string": "K2 Au2 Se4\n1.0\n7.676938 0.000000 -0.000000\n-0.000000 7.676938 -0.000000\n-0.000000 -0.000000 3.725999\nK Au Se\n2 2 4\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.000000 Au\n0.500000 -0.000000 0.000000 Au\n0.155970 0.344012 0.500000 Se\n0.844030 0.655988 0.500000 Se\n0.344012 0.844030 0.500000 Se\n0.655988 0.155970 0.500000 Se\n",
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"formula_full": "K2 Au2 Se4",
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},
{
"id": "jvasp-11393",
"created_at": "2022-09-04T14:38:31.880254Z",
"updated_at": "2022-09-04T14:38:31.880279Z",
"structure_string": "K6 Au2 Se4\n1.0\n7.367167 0.020030 2.950928\n2.004017 7.089391 2.950928\n0.026403 0.020030 7.936147\nK Au Se\n6 2 4\ndirect\n0.958660 0.541340 0.250000 K\n0.250000 0.958659 0.541341 K\n0.541340 0.250000 0.958660 K\n0.041340 0.458659 0.750001 K\n0.750000 0.041340 0.458660 K\n0.458660 0.750000 0.041341 K\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.635149 0.635149 0.635150 Se\n0.864851 0.864851 0.864852 Se\n0.135149 0.135149 0.135149 Se\n0.364851 0.364851 0.364851 Se\n",
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},
{
"id": "jvasp-4044",
"created_at": "2022-09-04T14:37:02.164867Z",
"updated_at": "2022-09-04T14:37:02.164899Z",
"structure_string": "K2 Au2 Se4\n1.0\n7.677804 0.000000 0.000000\n0.000000 7.677804 0.000000\n0.000000 0.000000 3.726072\nK Au Se\n2 2 4\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.155956 0.344044 0.500000 Se\n0.344044 0.844044 0.500000 Se\n0.655956 0.155956 0.500000 Se\n0.844044 0.655956 0.500000 Se\n",
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"volume_molar": 16.534314740644504,
"formula_full": "K2 Au2 Se4",
"formula_reduced": "KAuSe2",
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"spacegroup": 127
},
{
"id": "jvasp-3063",
"created_at": "2022-09-04T14:37:01.501166Z",
"updated_at": "2022-09-04T14:37:01.501202Z",
"structure_string": "K2 Au2 Se2\n1.0\n5.164433 -0.010163 0.000000\n-1.137035 5.037720 0.000000\n0.000000 0.000000 6.848573\nK Au Se\n2 2 2\ndirect\n0.364211 0.635788 0.750000 K\n0.635787 0.364212 0.250000 K\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.781478 0.218522 0.750000 Se\n0.218521 0.781479 0.250000 Se\n",
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"volume": 178.09996060094366,
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"formula_full": "K2 Au2 Se2",
"formula_reduced": "KAuSe",
"formula_anonymous": "ABC",
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"spacegroup": 63
},
{
"id": "jvasp-98283",
"created_at": "2022-09-04T14:36:19.200732Z",
"updated_at": "2022-09-04T14:36:19.200754Z",
"structure_string": "K2 Sn12 Au8\n1.0\n6.638034 -0.022197 -1.508319\n-1.345193 6.495609 -1.507166\n-0.009655 -0.009472 13.070946\nK Sn Au\n2 12 8\ndirect\n0.375000 0.625019 0.250012 K\n0.625000 0.374981 0.749988 K\n0.242104 0.489479 0.479960 Sn\n0.262200 0.009542 0.519996 Sn\n0.020695 0.979348 0.249993 Sn\n0.990353 0.737720 0.980005 Sn\n0.737801 0.990458 0.480004 Sn\n0.270715 0.729346 0.750010 Sn\n0.510419 0.757807 0.020034 Sn\n0.009648 0.262280 0.019995 Sn\n0.757897 0.510521 0.520040 Sn\n0.729285 0.270654 0.249990 Sn\n0.489582 0.242193 0.979966 Sn\n0.979305 0.020652 0.750007 Sn\n0.687853 0.937795 0.875673 Au\n0.567245 0.817303 0.634560 Au\n0.937791 0.687833 0.375648 Au\n0.062210 0.312167 0.624352 Au\n0.312147 0.062205 0.124327 Au\n0.817285 0.567238 0.134533 Au\n0.182715 0.432762 0.865467 Au\n0.432756 0.182697 0.365440 Au\n",
"nsites": 22,
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"elements": [
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],
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"volume": 562.994820667745,
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"formula_full": "K2 Sn12 Au8",
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"spacegroup": 70
}
]
}