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{
"id": "jvasp-10154",
"created_at": "2022-09-04T14:37:07.777721Z",
"updated_at": "2022-09-04T14:37:07.777740Z",
"structure_string": "K4 Se6\n1.0\n6.464735 -0.025388 -0.000000\n-1.921681 6.172568 0.000000\n0.000000 0.000000 7.566236\nK Se\n4 6\ndirect\n0.098762 0.901238 0.871558 K\n0.901239 0.098762 0.371557 K\n0.584993 0.415008 0.151260 K\n0.415008 0.584992 0.651261 K\n0.788933 0.211068 0.812090 Se\n0.211068 0.788932 0.312090 Se\n0.090068 0.405561 0.001446 Se\n0.909933 0.594439 0.501446 Se\n0.594440 0.909932 0.001446 Se\n0.405561 0.090068 0.501446 Se\n",
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{
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"structure_string": "K1 Se1\n1.0\n-3.317099 -3.317099 0.000000\n-3.317099 -0.000000 -3.317099\n0.000000 -3.317099 -3.317099\nK Se\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Se\n",
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{
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"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",
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"density_atomic": 0.033395289248467255,
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"formula_full": "K1 Sm1 Se2",
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"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"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",
"nsites": 14,
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"formula_full": "K2 Sn4 Se8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 8
},
{
"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",
"nsites": 12,
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"density_atomic": 0.030295019122354216,
"volume": 396.10471779320943,
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"formula_full": "K4 Sn2 Se6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 2
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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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"formula_full": "K2 Sn2 Se4",
"formula_reduced": "KSnSe2",
"formula_anonymous": "ABC2",
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"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",
"nsites": 30,
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"density_atomic": 0.03175439872769226,
"volume": 944.7510014994463,
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"formula_full": "K8 Sn6 Se16",
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"formula_anonymous": "A3B4C8",
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"spacegroup": 68
},
{
"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",
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"elements": [
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"density": 3.172700722481395,
"density_atomic": 0.02909891392618698,
"volume": 1237.1595754851362,
"volume_molar": 20.695414183759265,
"formula_full": "K16 Sn4 Se16",
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"spacegroup": 62
},
{
"id": "jvasp-58872",
"created_at": "2022-09-04T14:37:01.104291Z",
"updated_at": "2022-09-04T14:37:01.104313Z",
"structure_string": "K8 Te4 Se12\n1.0\n0.000000 10.056269 0.034557\n6.570818 0.000000 0.000000\n0.000000 -3.475154 -12.636033\nK Te Se\n8 4 12\ndirect\n0.490020 0.254651 0.374449 K\n0.509980 0.754651 0.125551 K\n0.509981 0.745349 0.625551 K\n0.490020 0.245349 0.874449 K\n0.834018 0.760350 0.451539 K\n0.165982 0.260350 0.048461 K\n0.165982 0.239650 0.548461 K\n0.834018 0.739650 0.951539 K\n0.790232 0.218005 0.666518 Te\n0.209769 0.718005 0.833481 Te\n0.209768 0.781995 0.333482 Te\n0.790232 0.281995 0.166518 Te\n0.847006 0.843241 0.704565 Se\n0.472286 0.756649 0.367853 Se\n0.527714 0.256649 0.132147 Se\n0.527714 0.243351 0.632146 Se\n0.472286 0.743351 0.867853 Se\n0.175158 0.760610 0.017699 Se\n0.824843 0.260610 0.482300 Se\n0.824843 0.239390 0.982300 Se\n0.175158 0.739391 0.517699 Se\n0.152995 0.156759 0.295434 Se\n0.847006 0.656759 0.204565 Se\n0.152995 0.343241 0.795434 Se\n",
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"volume": 834.1735983371744,
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"formula_full": "K8 Te4 Se12",
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"spacegroup": 14
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{
"id": "jvasp-13388",
"created_at": "2022-09-04T14:36:49.336870Z",
"updated_at": "2022-09-04T14:36:49.336891Z",
"structure_string": "K8 Te4 Se12\n1.0\n0.000000 10.054546 0.033023\n6.571257 0.000000 0.000000\n0.000000 -3.472624 -12.637983\nK Te Se\n8 4 12\ndirect\n0.489926 0.254713 0.374481 K\n0.510075 0.754713 0.125520 K\n0.510075 0.745287 0.625519 K\n0.489926 0.245287 0.874480 K\n0.834090 0.760488 0.451422 K\n0.165910 0.260488 0.048578 K\n0.165910 0.239512 0.548578 K\n0.834091 0.739512 0.951422 K\n0.790197 0.218084 0.666418 Te\n0.209804 0.718084 0.833582 Te\n0.209803 0.781916 0.333582 Te\n0.790197 0.281916 0.166418 Te\n0.847090 0.843386 0.704463 Se\n0.472333 0.756727 0.367849 Se\n0.527668 0.256727 0.132151 Se\n0.527668 0.243273 0.632151 Se\n0.472333 0.743273 0.867849 Se\n0.175254 0.760733 0.017810 Se\n0.824746 0.260733 0.482190 Se\n0.824746 0.239267 0.982190 Se\n0.175254 0.739267 0.517810 Se\n0.152911 0.156614 0.295537 Se\n0.847089 0.656614 0.204463 Se\n0.152911 0.343386 0.795537 Se\n",
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"formula_full": "K8 Te4 Se12",
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"formula_anonymous": "AB2C3",
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"spacegroup": 14
},
{
"id": "jvasp-38524",
"created_at": "2022-09-04T14:38:01.176673Z",
"updated_at": "2022-09-04T14:38:01.176691Z",
"structure_string": "K1 Ti5 Se8\n1.0\n0.000000 3.602356 0.000000\n-2.257801 0.000000 8.857371\n9.429486 -1.801178 -0.025269\nK Ti Se\n1 5 8\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Ti\n0.653479 0.994899 0.306961 Ti\n0.708349 0.348983 0.416700 Ti\n0.291651 0.651017 0.583300 Ti\n0.346520 0.005101 0.693040 Ti\n0.573504 0.176058 0.147011 Se\n0.085915 0.816152 0.171829 Se\n0.160778 0.500098 0.321556 Se\n0.241682 0.162123 0.483364 Se\n0.758317 0.837878 0.516636 Se\n0.839221 0.499901 0.678445 Se\n0.914085 0.183849 0.828172 Se\n0.426495 0.823942 0.852989 Se\n",
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"volume": 300.6648922627835,
"volume_molar": 12.933187877119407,
"formula_full": "K1 Ti5 Se8",
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"spacegroup": 12
},
{
"id": "jvasp-39306",
"created_at": "2022-09-04T14:36:05.122326Z",
"updated_at": "2022-09-04T14:36:05.122361Z",
"structure_string": "K1 V5 Se8\n1.0\n3.672450 0.000363 0.000030\n-0.000554 8.912928 -0.000123\n-1.836253 -2.279142 9.018173\nK V Se\n1 5 8\ndirect\n0.500001 0.500000 0.000000 K\n0.000000 0.000000 0.000000 V\n0.651141 0.985445 0.302268 V\n0.711149 0.348631 0.422376 V\n0.288853 0.651369 0.577624 V\n0.348860 0.014555 0.697732 V\n0.572763 0.171687 0.145549 Se\n0.085869 0.815653 0.171704 Se\n0.161536 0.491939 0.323146 Se\n0.239337 0.157178 0.478697 Se\n0.760664 0.842822 0.521303 Se\n0.838466 0.508061 0.676854 Se\n0.914132 0.184347 0.828296 Se\n0.427238 0.828313 0.854451 Se\n",
"nsites": 14,
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"elements": [
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],
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"formula_full": "K1 V5 Se8",
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"spacegroup": 12
}
]
}