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{
"id": "jvasp-10546",
"created_at": "2022-09-04T14:37:09.549093Z",
"updated_at": "2022-09-04T14:37:09.549108Z",
"structure_string": "K4 Sn2 Se6\n1.0\n6.826645 -0.038524 -0.048026\n2.870415 6.982811 0.066107\n2.176570 1.349310 8.291698\nK Sn Se\n4 2 6\ndirect\n0.383547 0.789988 0.898325 K\n0.616453 0.210012 0.101675 K\n0.133286 0.476068 0.686360 K\n0.866714 0.523932 0.313640 K\n0.843157 0.065291 0.690174 Sn\n0.156843 0.934709 0.309826 Sn\n0.643495 0.414560 0.710181 Se\n0.767433 0.946395 0.453726 Se\n0.858842 0.803134 0.934498 Se\n0.356504 0.585441 0.289819 Se\n0.141158 0.196867 0.065502 Se\n0.232567 0.053605 0.546274 Se\n",
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"formula_full": "K4 Sn2 Se6",
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{
"id": "jvasp-97819",
"created_at": "2022-09-04T14:36:09.417104Z",
"updated_at": "2022-09-04T14:36:09.417139Z",
"structure_string": "K2 Sn4 Se8\n1.0\n6.135939 -0.013875 2.085714\n0.755905 7.417967 0.256946\n-0.018375 -0.006937 10.122541\nK Sn Se\n2 4 8\ndirect\n0.963724 0.032044 0.684074 K\n0.647798 0.032043 0.315925 K\n0.417736 0.629142 0.000000 Sn\n0.139254 0.443460 0.377324 Sn\n0.516577 0.443460 0.622676 Sn\n0.305478 0.135273 -0.000000 Sn\n0.892208 0.537060 0.627365 Se\n0.519574 0.537059 0.372635 Se\n0.646892 0.884070 -0.000000 Se\n0.036740 0.655322 0.194373 Se\n0.638431 0.328926 -0.000000 Se\n0.462771 0.115112 0.671935 Se\n0.134706 0.115112 0.328065 Se\n0.231113 0.655322 0.805628 Se\n",
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"formula_full": "K2 Sn4 Se8",
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{
"id": "jvasp-54849",
"created_at": "2022-09-04T14:37:48.421569Z",
"updated_at": "2022-09-04T14:37:48.421595Z",
"structure_string": "K2 Sn2 Se4\n1.0\n6.470590 0.208293 -1.802709\n-3.687703 5.320974 -1.802709\n-0.104834 -0.208293 6.716197\nK Sn Se\n2 2 4\ndirect\n0.691718 0.691717 -0.000001 K\n0.191718 0.191718 -0.000000 K\n0.691776 0.191776 0.500000 Sn\n0.191776 0.691776 0.500000 Sn\n0.755357 0.255357 0.127208 Se\n0.128150 0.628149 0.872792 Se\n0.255358 0.128150 0.500000 Se\n0.628150 0.755357 0.500000 Se\n",
"nsites": 8,
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"density": 4.52714354043955,
"density_atomic": 0.03453994545395299,
"volume": 231.61588401073823,
"volume_molar": 17.435293197056236,
"formula_full": "K2 Sn2 Se4",
"formula_reduced": "KSnSe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.3764466083333334,
"spacegroup": 140
},
{
"id": "jvasp-21524",
"created_at": "2022-09-04T14:35:46.215345Z",
"updated_at": "2022-09-04T14:35:46.215370Z",
"structure_string": "K8 Sn6 Se16\n1.0\n8.187925 0.000000 0.000000\n0.000000 7.885558 -2.330056\n0.000000 0.033632 14.622311\nK Sn Se\n8 6 16\ndirect\n0.250000 0.643824 0.287649 K\n0.250000 0.856176 0.712350 K\n0.750000 0.356176 0.712350 K\n0.750000 0.143824 0.287649 K\n0.250000 0.983674 0.967348 K\n0.250000 0.516326 0.032652 K\n0.750000 0.016326 0.032652 K\n0.750000 0.483674 0.967348 K\n0.750000 0.622971 0.245941 Sn\n0.750000 0.877029 0.754059 Sn\n0.250000 0.377029 0.754059 Sn\n0.250000 0.122971 0.245941 Sn\n0.250000 0.250000 0.500000 Sn\n0.750000 0.750000 0.500000 Sn\n0.416191 0.022470 0.377658 Se\n0.935480 0.109173 0.848574 Se\n0.564520 0.739401 0.848574 Se\n0.564520 0.760599 0.151426 Se\n0.064520 0.609173 0.848574 Se\n0.064520 0.890827 0.151426 Se\n0.435480 0.260599 0.151426 Se\n0.435480 0.239401 0.848574 Se\n0.083808 0.355188 0.377658 Se\n0.916191 0.855188 0.377658 Se\n0.583808 0.977530 0.622341 Se\n0.083808 0.144812 0.622341 Se\n0.583808 0.522471 0.377658 Se\n0.916191 0.644812 0.622341 Se\n0.416191 0.477529 0.622341 Se\n0.935480 0.390827 0.151426 Se\n",
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"volume": 944.7510014994463,
"volume_molar": 18.96474504726879,
"formula_full": "K8 Sn6 Se16",
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"spacegroup": 68
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{
"id": "jvasp-23045",
"created_at": "2022-09-04T14:38:00.162507Z",
"updated_at": "2022-09-04T14:38:00.162527Z",
"structure_string": "K16 Sn4 Se16\n1.0\n8.364557 -0.000000 0.000000\n-0.000000 10.295218 0.000000\n0.000000 0.000000 14.366376\nK Sn Se\n16 4 16\ndirect\n0.000000 0.000000 0.000000 K\n0.341030 0.549404 0.224587 K\n0.841031 0.450596 0.275413 K\n0.658970 0.049404 0.775413 K\n0.158970 0.950596 0.724588 K\n0.658970 0.450596 0.775413 K\n0.158970 0.549404 0.724588 K\n0.341030 0.950596 0.224587 K\n0.841031 0.049404 0.275413 K\n0.508190 0.750000 0.919568 K\n0.008189 0.250000 0.580432 K\n0.491811 0.250000 0.080432 K\n0.991811 0.750000 0.419568 K\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.261123 0.250000 0.834193 Sn\n0.738877 0.750000 0.165808 Sn\n0.238877 0.250000 0.334193 Sn\n0.761123 0.750000 0.665808 Sn\n0.117280 0.250000 0.168400 Se\n0.617280 0.750000 0.331601 Se\n0.143985 0.047337 0.418680 Se\n0.643985 0.952663 0.081320 Se\n0.856015 0.547337 0.581320 Se\n0.356015 0.452663 0.918680 Se\n0.382720 0.250000 0.668400 Se\n0.856015 0.952663 0.581320 Se\n0.143985 0.452663 0.418680 Se\n0.643985 0.547337 0.081320 Se\n0.047268 0.750000 0.173375 Se\n0.452732 0.750000 0.673375 Se\n0.547268 0.250000 0.326625 Se\n0.952732 0.250000 0.826626 Se\n0.356015 0.047337 0.918680 Se\n0.882720 0.750000 0.831601 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Sn",
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"density": 3.172700722481395,
"density_atomic": 0.02909891392618698,
"volume": 1237.1595754851362,
"volume_molar": 20.695414183759265,
"formula_full": "K16 Sn4 Se16",
"formula_reduced": "K4SnSe4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 0.1776963518518518,
"spacegroup": 62
},
{
"id": "jvasp-36116",
"created_at": "2022-09-04T14:37:35.427622Z",
"updated_at": "2022-09-04T14:37:35.427655Z",
"structure_string": "K1 Sm1 Se2\n1.0\n-2.134466 -3.697004 0.000000\n-4.268931 -0.000000 -0.000000\n-2.134466 -1.232335 -7.589370\nK Sm Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500001 0.500000 Sm\n0.762640 0.762641 0.712081 Se\n0.237360 0.237360 0.287920 Se\n",
"nsites": 4,
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"volume": 119.77737249823605,
"volume_molar": 18.03290492618326,
"formula_full": "K1 Sm1 Se2",
"formula_reduced": "KSmSe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.3815384020833333,
"spacegroup": 166
},
{
"id": "jvasp-90843",
"created_at": "2022-09-04T14:36:09.453745Z",
"updated_at": "2022-09-04T14:36:09.453772Z",
"structure_string": "K2 Se6\n1.0\n-0.000000 -5.385399 -0.000000\n8.307272 -2.692700 -4.068385\n4.626407 -2.692700 3.157990\nK Se\n2 6\ndirect\n-0.014296 0.249697 0.610783 K\n0.846183 0.750302 0.389218 K\n0.304262 0.491977 0.737121 Se\n0.533359 0.508023 0.262880 Se\n0.193178 0.863800 0.737036 Se\n0.794013 0.136200 0.262965 Se\n0.266743 0.199341 0.072472 Se\n0.538558 0.800658 -0.072471 Se\n",
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"volume": 242.646081585487,
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"formula_full": "K2 Se6",
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"spacegroup": 5
},
{
"id": "jvasp-118576",
"created_at": "2022-09-04T14:38:35.094327Z",
"updated_at": "2022-09-04T14:38:35.094354Z",
"structure_string": "K2 Se2\n1.0\n4.520912 -0.384668 -0.583535\n-0.631126 -4.508961 -1.826210\n1.456810 0.465716 -6.116374\nK Se\n2 2\ndirect\n-0.051383 0.115766 -0.132765 K\n0.706014 0.612587 0.365595 K\n0.415096 0.563434 0.935184 Se\n0.239498 0.164796 0.297782 Se\n",
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},
{
"id": "jvasp-118575",
"created_at": "2022-09-04T14:38:35.093726Z",
"updated_at": "2022-09-04T14:38:35.093754Z",
"structure_string": "K2 Se2\n1.0\n4.670766 0.000000 0.000000\n0.000000 4.670766 0.000000\n0.000000 0.000000 6.611166\nK Se\n2 2\ndirect\n-0.000000 0.000000 0.250337 K\n0.500001 0.500001 0.749666 K\n-0.000000 0.000000 0.750542 Se\n0.500001 0.500001 0.249457 Se\n",
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"formula_full": "K2 Se2",
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"energy_above_hull": 0.2813183416666666,
"spacegroup": 225
},
{
"id": "jvasp-118579",
"created_at": "2022-09-04T14:38:35.122091Z",
"updated_at": "2022-09-04T14:38:35.122115Z",
"structure_string": "K2 Se1\n1.0\n7.537335 -1.280134 0.330135\n3.275776 -3.988568 -1.600050\n-0.049474 -1.612681 -5.143256\nK Se\n2 1\ndirect\n0.770212 0.111785 0.010229 K\n0.271207 0.111523 0.010318 K\n0.020673 0.111704 0.510245 Se\n",
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},
{
"id": "jvasp-120273",
"created_at": "2022-09-04T14:38:53.484361Z",
"updated_at": "2022-09-04T14:38:53.484389Z",
"structure_string": "K2 Se1\n1.0\n10.811675 -0.000000 0.000000\n-0.000000 10.811675 0.000000\n-0.000000 -0.000000 12.848540\nK Se\n2 1\ndirect\n0.000000 0.000000 0.219475 K\n0.000000 0.000000 0.780525 K\n0.000000 0.000000 0.000000 Se\n",
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{
"id": "jvasp-120270",
"created_at": "2022-09-04T14:38:53.470366Z",
"updated_at": "2022-09-04T14:38:53.470401Z",
"structure_string": "K1 Se1\n1.0\n5.404095 0.000000 -0.000000\n-2.702047 4.680083 -0.000000\n0.000000 -0.000000 3.009973\nK Se\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.333333 0.666666 0.000000 Se\n",
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}