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"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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{
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"structure_string": "Sr4 Ni2 Se4 Cl4 O12\n1.0\n5.377904 0.000000 -0.267356\n0.000000 6.447730 0.000000\n-0.076511 0.000000 12.153205\nSr Ni Se Cl O\n4 2 4 4 12\ndirect\n0.485394 0.802718 0.265248 Sr\n0.514605 0.197282 0.734752 Sr\n0.014605 0.302718 0.234752 Sr\n0.985394 0.697282 0.765248 Sr\n0.500000 0.500000 -0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.507818 0.261247 0.429821 Se\n0.007818 0.238753 0.929821 Se\n0.992181 0.761247 0.070179 Se\n0.492182 0.738753 0.570179 Se\n0.952544 0.676932 0.397511 Cl\n0.047456 0.323068 0.602489 Cl\n0.452544 0.823068 0.897512 Cl\n0.547455 0.176932 0.102488 Cl\n0.243186 0.874882 0.621829 O\n0.256814 0.374882 0.878171 O\n0.279110 0.073686 0.395657 O\n0.937950 0.068006 0.825926 O\n0.743186 0.625118 0.121829 O\n0.779110 0.426314 0.895657 O\n0.562049 0.568006 0.674074 O\n0.437950 0.431994 0.325926 O\n0.062050 0.931994 0.174074 O\n0.220890 0.573686 0.104343 O\n0.756813 0.125118 0.378171 O\n0.720890 0.926314 0.604343 O\n",
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"structure_string": "K8 Rb4 Co4 O10\n1.0\n6.720924 0.000000 0.000000\n0.000000 6.720924 0.000000\n0.000000 0.000000 11.644665\nK Rb Co O\n8 4 4 10\ndirect\n0.000000 0.000000 0.777671 K\n0.183898 0.816101 0.500000 K\n0.316101 0.316101 0.000000 K\n0.000000 0.500000 0.750000 K\n0.000000 0.500000 0.250000 K\n0.000000 0.000000 0.222329 K\n0.500000 0.500000 0.722329 K\n0.500000 0.500000 0.277671 K\n0.816101 0.183898 0.500000 Rb\n0.500000 0.000000 0.750000 Rb\n0.683898 0.683898 0.000000 Rb\n0.500000 0.000000 0.250000 Rb\n0.198041 0.801958 0.000000 Co\n0.698041 0.698041 0.500000 Co\n0.301958 0.301958 0.500000 Co\n0.801958 0.198041 0.000000 Co\n0.285542 0.714458 0.139788 O\n0.214458 0.214458 0.639788 O\n0.714458 0.285542 0.139788 O\n0.714458 0.285542 0.860212 O\n0.285542 0.714458 0.860212 O\n0.785541 0.785541 0.639788 O\n0.214458 0.214458 0.360212 O\n0.785541 0.785541 0.360212 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"structure_string": "Co6 P4 O16\n1.0\n4.743296 0.000000 0.000000\n0.000000 5.904400 -0.122975\n0.000000 -0.025240 10.242793\nCo P O\n6 4 16\ndirect\n0.515388 0.238606 0.777210 Co\n0.984613 0.238606 0.277210 Co\n0.015388 0.761394 0.722790 Co\n0.484613 0.761394 0.222790 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.927968 0.746231 0.402816 P\n0.572033 0.746231 0.902816 P\n0.072033 0.253769 0.597184 P\n0.427967 0.253769 0.097184 P\n0.248625 0.732325 0.898842 O\n0.751376 0.267675 0.101158 O\n0.777720 0.532582 0.335350 O\n0.308442 0.055888 0.177431 O\n0.310388 0.254325 0.955846 O\n0.808443 0.944112 0.322569 O\n0.748625 0.267675 0.601158 O\n0.251376 0.732325 0.398842 O\n0.691558 0.944112 0.822569 O\n0.277720 0.467418 0.164650 O\n0.222280 0.467418 0.664650 O\n0.810389 0.745675 0.544154 O\n0.189612 0.254325 0.455846 O\n0.722281 0.532582 0.835350 O\n0.689613 0.745675 0.044154 O\n0.191558 0.055888 0.677431 O\n",
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"created_at": "2022-09-04T14:36:49.411230Z",
"updated_at": "2022-09-04T14:36:49.411262Z",
"structure_string": "Mg6 As4 O16\n1.0\n0.000000 5.375051 0.008927\n8.381607 0.000000 0.000000\n0.000000 -4.592598 -7.817052\nMg As O\n6 4 16\ndirect\n0.499999 0.000000 0.500000 Mg\n0.499401 0.357949 0.397032 Mg\n0.500598 0.857949 0.102967 Mg\n0.500000 0.500000 -0.000000 Mg\n0.499401 0.142051 0.897032 Mg\n0.500598 0.642052 0.602967 Mg\n0.146724 0.696372 0.192961 As\n0.853276 0.196372 0.307038 As\n0.853275 0.303628 0.807038 As\n0.146723 0.803628 0.692961 As\n0.704786 0.063782 0.140252 O\n0.769081 0.352106 0.960914 O\n0.216722 0.199099 0.386993 O\n0.230917 0.852106 0.539085 O\n0.326986 0.622526 0.757602 O\n0.783278 0.699100 0.113007 O\n0.295213 0.936219 0.859747 O\n0.230918 0.647894 0.039085 O\n0.673013 0.377475 0.242397 O\n0.769082 0.147894 0.460914 O\n0.783277 0.800901 0.613007 O\n0.295213 0.563782 0.359747 O\n0.704785 0.436219 0.640252 O\n0.326986 0.877475 0.257602 O\n0.216721 0.300901 0.886992 O\n0.673013 0.122525 0.742397 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mg",
"As",
"O"
],
"chemical_system": "As-Mg-O",
"density": 3.310945776230443,
"density_atomic": 0.07389999919060222,
"volume": 351.82679681688535,
"volume_molar": 8.149040359889245,
"formula_full": "Mg6 As4 O16",
"formula_reduced": "Mg3(AsO4)2",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 1.8525591269230768,
"spacegroup": 14
},
{
"id": "jvasp-33064",
"created_at": "2022-09-04T14:37:05.281564Z",
"updated_at": "2022-09-04T14:37:05.281591Z",
"structure_string": "Si2 H12 N4 F8\n1.0\n4.968381 0.000000 -0.533674\n0.000000 7.159268 0.000000\n-0.349797 0.000000 6.546509\nSi H N F\n2 12 4 8\ndirect\n-0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.229830 0.830011 0.310025 H\n0.770170 0.169990 0.689976 H\n0.229829 0.669990 0.810025 H\n0.208677 0.060415 0.357381 H\n0.791323 0.560415 0.142620 H\n0.770170 0.330011 0.189976 H\n0.208677 0.439585 0.857381 H\n0.443516 0.980690 0.223293 H\n0.556484 0.480690 0.276707 H\n0.556484 0.019310 0.776707 H\n0.443515 0.519311 0.723293 H\n0.791322 0.939585 0.642620 H\n0.246967 0.962117 0.250268 N\n0.753033 0.462117 0.249733 N\n0.246966 0.537884 0.750268 N\n0.753032 0.037884 0.749733 N\n0.243854 0.571122 0.358610 F\n0.113921 0.274797 0.497534 F\n0.886079 0.774798 0.002466 F\n0.886079 0.725203 0.502466 F\n0.113920 0.225203 0.997534 F\n0.756145 0.428878 0.641391 F\n0.243854 0.928878 0.858610 F\n0.756145 0.071122 0.141391 F\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"H",
"N",
"F"
],
"chemical_system": "F-H-N-Si",
"density": 1.9815522087065098,
"density_atomic": 0.11230002220408981,
"volume": 231.52266125779195,
"volume_molar": 5.362546366247008,
"formula_full": "Si2 H12 N4 F8",
"formula_reduced": "SiH6(NF2)2",
"formula_anonymous": "AB2C4D6",
"energy_above_hull": 2.554826633076923,
"spacegroup": 14
}
]
}