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{
"id": "jvasp-23483",
"created_at": "2022-09-04T14:37:32.900272Z",
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"structure_string": "Cr4 In1 Cu1 Se8\n1.0\n6.334315 -0.000000 3.657119\n2.111439 5.972049 3.657119\n-0.000000 -0.000000 7.314236\nCr In Cu Se\n4 1 1 8\ndirect\n0.192874 0.602375 0.602375 Cr\n0.602376 0.602375 0.192874 Cr\n0.602376 0.192874 0.602375 Cr\n0.602376 0.602375 0.602375 Cr\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Cu\n0.377317 0.377316 0.377316 Se\n0.856589 0.430236 0.856589 Se\n0.856589 0.856588 0.430236 Se\n0.856589 0.856588 0.856589 Se\n0.868052 0.377316 0.377316 Se\n0.377317 0.868052 0.377316 Se\n0.430237 0.856588 0.856589 Se\n0.377317 0.377316 0.868052 Se\n",
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{
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"structure_string": "Cr4 O1 F11\n1.0\n4.862703 -0.002951 -0.002100\n-0.077099 5.236602 -0.087826\n-0.008532 -0.594874 7.178268\nCr O F\n4 1 11\ndirect\n0.501981 0.499825 0.499468 Cr\n0.481818 0.486662 0.001541 Cr\n0.001506 0.000068 0.499440 Cr\n0.011979 0.016371 0.002231 Cr\n0.185573 0.313316 0.066082 O\n0.142610 0.995287 0.749331 F\n0.178694 0.677795 0.430684 F\n0.326429 0.175585 0.427293 F\n0.314374 0.815229 0.069201 F\n0.360122 0.496615 0.748881 F\n0.637740 0.501931 0.249067 F\n0.684309 0.182035 0.927306 F\n0.677510 0.823716 0.571729 F\n0.824842 0.322229 0.568982 F\n0.807789 0.690179 0.938680 F\n0.862722 0.003162 0.250086 F\n",
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"elements": [
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"density": 3.938805436107336,
"density_atomic": 0.08765594669425142,
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{
"id": "jvasp-42934",
"created_at": "2022-09-04T14:38:11.034671Z",
"updated_at": "2022-09-04T14:38:11.034705Z",
"structure_string": "Cr4 O1 F11\n1.0\n-4.910038 0.000000 0.000000\n-2.455019 -4.626727 -0.066111\n0.000000 -2.570379 8.015277\nCr O F\n4 1 11\ndirect\n0.744930 0.517850 0.258999 Cr\n0.512779 0.982151 0.491002 Cr\n0.250961 0.496118 0.748731 Cr\n0.997078 0.003882 0.001269 Cr\n0.759992 0.750001 0.375000 O\n0.805226 0.747273 0.691964 F\n0.802499 0.752728 0.058037 F\n0.738347 0.257828 0.126668 F\n0.695622 0.249477 0.805215 F\n0.691887 0.249419 0.443654 F\n0.303165 0.749079 0.553091 F\n0.302244 0.750922 0.196909 F\n0.262698 0.750001 0.875000 F\n0.246175 0.242172 0.623332 F\n0.191304 0.250581 0.306346 F\n0.195097 0.250523 0.944786 F\n",
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"volume": 182.92066124543538,
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"formula_full": "Cr4 O1 F11",
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"spacegroup": 5
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{
"id": "jvasp-109808",
"created_at": "2022-09-04T14:38:16.271132Z",
"updated_at": "2022-09-04T14:38:16.271159Z",
"structure_string": "Cr4 S3 N2\n1.0\n4.647020 -0.001547 3.525306\n1.054717 2.946361 0.000000\n0.031894 -0.011417 8.448320\nCr S N\n4 3 2\ndirect\n0.317640 0.841178 0.643434 Cr\n0.682360 0.158819 0.356567 Cr\n0.545606 0.727197 0.109865 Cr\n0.454394 0.272801 0.890136 Cr\n0.000000 0.000000 0.000000 S\n0.826269 0.586864 0.765261 S\n0.173732 0.413134 0.234739 S\n0.488801 0.755598 0.364527 N\n0.511199 0.244400 0.635473 N\n",
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"density": 4.783678422733056,
"density_atomic": 0.07804861014448779,
"volume": 115.31275167281923,
"volume_molar": 7.715884688851587,
"formula_full": "Cr4 S3 N2",
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"formula_anonymous": "A2B3C4",
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{
"id": "jvasp-121353",
"created_at": "2022-09-04T14:38:54.026311Z",
"updated_at": "2022-09-04T14:38:54.026334Z",
"structure_string": "Cr8 Se6 N4\n1.0\n6.431853 -0.000000 0.000000\n0.000000 13.072720 0.000000\n-0.000000 -0.000000 3.353242\nCr Se N\n8 6 4\ndirect\n0.687284 0.938249 0.500000 Cr\n0.312715 0.061751 0.500000 Cr\n0.187285 0.561751 -0.000000 Cr\n0.812715 0.438249 -0.000000 Cr\n0.803779 0.642750 0.500000 Cr\n0.196221 0.357250 0.500000 Cr\n0.303779 0.857250 -0.000000 Cr\n0.696221 0.142750 -0.000000 Cr\n0.665512 0.782704 -0.000000 Se\n0.334487 0.217296 -0.000000 Se\n0.165512 0.717296 0.500000 Se\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n0.834487 0.282704 0.500000 Se\n0.114308 0.420911 -0.000000 N\n0.614308 0.079089 0.500000 N\n0.385692 0.920911 0.500000 N\n0.885691 0.579089 -0.000000 N\n",
"nsites": 18,
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"elements": [
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"density": 5.570075123100397,
"density_atomic": 0.06384186105164852,
"volume": 281.9466679619172,
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"formula_full": "Cr8 Se6 N4",
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{
"id": "jvasp-106824",
"created_at": "2022-09-04T14:36:58.538648Z",
"updated_at": "2022-09-04T14:36:58.538671Z",
"structure_string": "Cr4 Te3 S1\n1.0\n6.022274 -0.014486 -4.244387\n-0.575144 3.764200 -6.307362\n0.027807 0.014486 7.367620\nCr Te S\n4 3 1\ndirect\n0.094048 0.122495 0.971554 Cr\n0.645258 0.615473 0.029785 Cr\n0.414312 0.384526 0.029785 Cr\n0.849059 0.877507 0.971553 Cr\n0.160696 0.500001 0.660696 Te\n0.095962 0.761999 0.333964 Te\n0.571965 0.238002 0.333962 Te\n0.675949 0.000000 0.675949 S\n",
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"density": 6.15678614279499,
"density_atomic": 0.047622468987131614,
"volume": 167.98793028059367,
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"formula_full": "Cr4 Te3 S1",
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"formula_anonymous": "AB3C4",
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"spacegroup": 44
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{
"id": "jvasp-109407",
"created_at": "2022-09-04T14:38:27.651969Z",
"updated_at": "2022-09-04T14:38:27.651992Z",
"structure_string": "Cr4 Te3 Se1\n1.0\n4.024893 0.000000 0.000000\n-2.012447 3.485659 0.000000\n-0.000000 -0.000000 12.539463\nCr Te Se\n4 3 1\ndirect\n0.000000 0.000000 0.116831 Cr\n0.000000 0.000000 0.627673 Cr\n0.000000 0.000000 0.372327 Cr\n0.000000 0.000000 0.883169 Cr\n0.666666 0.333333 0.500000 Te\n0.333333 0.666667 0.244371 Te\n0.333333 0.666667 0.755628 Te\n0.666666 0.333333 -0.000000 Se\n",
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"formula_full": "Cr4 Te3 Se1",
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"formula_anonymous": "AB3C4",
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"spacegroup": 187
},
{
"id": "jvasp-63443",
"created_at": "2022-09-04T14:36:04.550253Z",
"updated_at": "2022-09-04T14:36:04.550278Z",
"structure_string": "Cr10 B6\n1.0\n-2.719074 2.719074 4.974006\n2.719074 -2.719074 4.974006\n2.719074 2.719074 -4.974006\nCr B\n10 6\ndirect\n0.025135 0.525134 0.843189 Cr\n0.681946 0.181946 0.156810 Cr\n0.181945 0.025135 0.499999 Cr\n0.525136 0.681946 0.499999 Cr\n0.474864 0.318054 0.499999 Cr\n0.818054 0.974864 0.499999 Cr\n0.318054 0.818053 0.843189 Cr\n0.974864 0.474865 0.156810 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.750001 0.750001 0.000000 B\n0.250000 0.250000 0.000000 B\n0.382715 0.882714 0.265427 B\n0.617285 0.117286 0.734572 B\n0.117286 0.382714 0.499999 B\n0.882714 0.617286 0.499999 B\n",
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"formula_full": "Cr10 B6",
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},
{
"id": "jvasp-119199",
"created_at": "2022-09-04T14:38:52.168970Z",
"updated_at": "2022-09-04T14:38:52.168992Z",
"structure_string": "Cr5 In1 S8\n1.0\n8.900167 -0.000000 2.349513\n8.219576 3.413437 2.349513\n-0.000000 -0.000000 8.673777\nCr In S\n5 1 8\ndirect\n0.203051 0.203051 0.165152 Cr\n0.796057 0.796058 0.834158 Cr\n0.500580 0.500581 0.500128 Cr\n0.841130 0.841131 0.473986 Cr\n0.157545 0.157545 0.527474 Cr\n0.981543 0.981544 0.007997 In\n0.414621 0.414621 0.327409 S\n0.584636 0.584637 0.673581 S\n0.736889 0.736889 0.345330 S\n0.262087 0.262087 0.656414 S\n0.076406 0.076406 0.349550 S\n0.923822 0.923823 0.649544 S\n0.328172 0.328172 0.989294 S\n0.672353 0.672354 0.010477 S\n",
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"volume": 263.5107273741401,
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"formula_full": "Cr5 In1 S8",
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"spacegroup": 8
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{
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"created_at": "2022-09-04T14:36:33.024779Z",
"updated_at": "2022-09-04T14:36:33.024804Z",
"structure_string": "Cr5 Ni1 As3\n1.0\n3.616258 0.000000 0.000000\n0.000000 5.460852 3.271235\n0.000000 -0.025321 6.365630\nCr Ni As\n5 1 3\ndirect\n0.500000 0.602218 0.397781 Cr\n0.500000 0.406184 0.010178 Cr\n0.500000 0.989822 0.593816 Cr\n0.000000 0.748340 0.005666 Cr\n0.000000 0.994334 0.251659 Cr\n0.000000 0.257308 0.742692 Ni\n0.000000 0.326648 0.340871 As\n0.000000 0.659128 0.673352 As\n0.500000 0.015917 0.984083 As\n",
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"formula_full": "Cr5 Ni1 As3",
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{
"id": "jvasp-87849",
"created_at": "2022-09-04T14:35:47.481664Z",
"updated_at": "2022-09-04T14:35:47.481692Z",
"structure_string": "Cr10 S12\n1.0\n6.006171 -0.000000 -0.000000\n-3.003085 5.201497 0.000000\n-0.000000 0.000000 11.248917\nCr S\n10 12\ndirect\n0.000000 0.000000 0.250000 Cr\n0.333333 0.666667 0.250000 Cr\n0.666667 0.333333 0.750000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.333333 0.666667 0.989827 Cr\n0.333333 0.666667 0.510174 Cr\n0.666667 0.333333 0.010173 Cr\n0.666667 0.333333 0.489827 Cr\n0.000000 0.000000 0.750000 Cr\n0.009674 0.337489 0.377490 S\n0.672186 0.662512 0.877490 S\n0.009674 0.672187 0.122510 S\n0.662511 0.990326 0.122510 S\n0.327813 0.337489 0.122510 S\n0.672187 0.009675 0.622510 S\n0.990325 0.662512 0.622510 S\n0.337489 0.327813 0.622510 S\n0.990325 0.327813 0.877490 S\n0.337489 0.009675 0.877490 S\n0.662511 0.672187 0.377490 S\n0.327813 0.990326 0.377490 S\n",
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"volume": 351.4283208372394,
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"formula_full": "Cr10 S12",
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{
"id": "jvasp-95271",
"created_at": "2022-09-04T14:36:18.126377Z",
"updated_at": "2022-09-04T14:36:18.126402Z",
"structure_string": "Cr10 S16\n1.0\n0.000000 6.684612 0.000000\n-0.084250 0.000000 10.909731\n5.653279 -3.342306 -0.124827\nCr S\n10 16\ndirect\n0.000003 -0.000001 0.000005 Cr\n0.957536 0.247355 0.500863 Cr\n0.042463 0.752647 0.499135 Cr\n0.456671 0.752647 0.499135 Cr\n0.524472 0.234232 0.048946 Cr\n0.543326 0.247355 0.500863 Cr\n0.976994 0.257437 0.953991 Cr\n0.023004 0.742560 0.046008 Cr\n0.500000 0.500000 0.000001 Cr\n0.475526 0.765770 0.951053 Cr\n0.662887 0.627346 0.828750 S\n0.835597 0.878012 0.168726 S\n0.666872 0.121986 0.831273 S\n0.164400 0.121986 0.831273 S\n0.337108 0.372654 0.171249 S\n0.834141 0.372654 0.171249 S\n0.165860 0.627346 0.828750 S\n0.172494 0.608152 0.344988 S\n0.674581 0.102305 0.349163 S\n0.341395 0.348088 0.682792 S\n0.658607 0.651909 0.317214 S\n0.333129 0.878012 0.168726 S\n0.827506 0.391849 0.655014 S\n0.158362 0.144278 0.316723 S\n0.325417 0.897699 0.650837 S\n0.841639 0.855718 0.683280 S\n",
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"formula_full": "Cr10 S16",
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}
]
}