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{
"id": "jvasp-13379",
"created_at": "2022-09-04T14:38:09.007541Z",
"updated_at": "2022-09-04T14:38:09.007576Z",
"structure_string": "Al4 Cd2 Cl16\n1.0\n0.000000 7.075443 0.035339\n6.435455 0.000000 0.000000\n0.000000 -0.594808 -12.841765\nAl Cd Cl\n4 2 16\ndirect\n0.438614 0.940249 0.455681 Al\n0.849948 0.432844 0.759425 Al\n0.849948 0.567157 0.259425 Al\n0.438614 0.059752 0.955681 Al\n0.999644 0.752336 0.501152 Cd\n0.999644 0.247665 0.001152 Cd\n0.592120 0.557416 0.171388 Cl\n0.592120 0.442585 0.671388 Cl\n0.946946 0.881681 0.298510 Cl\n0.946946 0.118320 0.798510 Cl\n0.216731 0.918300 0.046574 Cl\n0.216731 0.081701 0.546574 Cl\n0.836443 0.576113 0.914618 Cl\n0.697480 0.951104 0.557566 Cl\n0.697480 0.048896 0.057566 Cl\n0.083612 0.587897 0.685187 Cl\n0.343024 0.381606 0.939630 Cl\n0.343024 0.618395 0.439630 Cl\n0.464033 0.087328 0.311264 Cl\n0.464033 0.912673 0.811263 Cl\n0.836444 0.423888 0.414618 Cl\n0.083612 0.412104 0.185188 Cl\n",
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{
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"structure_string": "Al4 Cd2 Cl16\n1.0\n0.000000 7.075466 0.035365\n6.435453 0.000000 0.000000\n0.000000 -0.594877 -12.841670\nAl Cd Cl\n4 2 16\ndirect\n0.438621 0.940254 0.455660 Al\n0.849936 0.432924 0.759444 Al\n0.849936 0.567076 0.259444 Al\n0.438621 0.059745 0.955660 Al\n0.999638 0.752444 0.501144 Cd\n0.999639 0.247556 0.001144 Cd\n0.592078 0.557340 0.171427 Cl\n0.592078 0.442660 0.671427 Cl\n0.946998 0.881604 0.298487 Cl\n0.946998 0.118396 0.798487 Cl\n0.216749 0.918159 0.046497 Cl\n0.216749 0.081841 0.546497 Cl\n0.836432 0.576087 0.914669 Cl\n0.697474 0.951183 0.557550 Cl\n0.697474 0.048816 0.057550 Cl\n0.083561 0.588100 0.685223 Cl\n0.343025 0.381599 0.939682 Cl\n0.343026 0.618400 0.439682 Cl\n0.464088 0.087197 0.311212 Cl\n0.464088 0.912802 0.811212 Cl\n0.836432 0.423913 0.414669 Cl\n0.083562 0.411900 0.185223 Cl\n",
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{
"id": "jvasp-115723",
"created_at": "2022-09-04T14:38:44.832397Z",
"updated_at": "2022-09-04T14:38:44.832421Z",
"structure_string": "Rb3 S1 Br1\n1.0\n6.208092 0.000000 -0.000000\n-0.000000 6.208092 0.000000\n-0.000000 -0.000000 6.208092\nRb S Br\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.000000 Br\n",
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},
{
"id": "jvasp-39479",
"created_at": "2022-09-04T14:37:28.491367Z",
"updated_at": "2022-09-04T14:37:28.491393Z",
"structure_string": "K4 Al4 O6 F4\n1.0\n-0.149543 0.000000 -6.107826\n5.661069 4.097346 0.019418\n5.661069 -4.097346 0.019418\nK Al O F\n4 4 6 4\ndirect\n0.668631 0.159648 0.159648 K\n0.256843 0.398793 0.398793 K\n0.743158 0.601208 0.601208 K\n0.331370 0.840351 0.840351 K\n0.852073 0.672156 0.077401 Al\n0.147928 0.922600 0.327843 Al\n0.852073 0.077401 0.672156 Al\n0.147928 0.327843 0.922600 Al\n0.763972 0.878845 0.878845 O\n-0.000000 0.266752 0.733249 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.236028 0.121156 0.121156 O\n-0.000000 0.733249 0.266752 O\n0.607594 0.184629 0.551063 F\n0.607594 0.551063 0.184629 F\n0.392405 0.815371 0.448938 F\n0.392405 0.448938 0.815371 F\n",
"nsites": 18,
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"formula_full": "K4 Al4 O6 F4",
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{
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"created_at": "2022-09-04T14:35:59.247682Z",
"updated_at": "2022-09-04T14:35:59.247712Z",
"structure_string": "Na1 Ti1 Be2\n1.0\n-2.169125 2.169125 3.066562\n2.169125 -2.169125 3.066562\n2.169125 2.169125 -3.066562\nNa Ti Be\n1 1 2\ndirect\n0.250000 0.749999 0.499999 Na\n0.749999 0.250000 0.499999 Ti\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.000000 Be\n",
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{
"id": "jvasp-24685",
"created_at": "2022-09-04T14:37:08.373884Z",
"updated_at": "2022-09-04T14:37:08.373903Z",
"structure_string": "Ca6 C6 Cl4\n1.0\n3.830388 -0.000000 -0.000000\n-1.915194 6.688267 0.000000\n0.000000 0.000000 11.515493\nCa C Cl\n6 6 4\ndirect\n0.344094 0.688187 0.560586 Ca\n0.655908 0.311814 0.439414 Ca\n0.655908 0.311814 0.060586 Ca\n0.344094 0.688187 0.939414 Ca\n0.878902 0.757801 0.250000 Ca\n0.121100 0.242199 0.750000 Ca\n0.733109 0.466217 0.635279 C\n0.266893 0.533784 0.364721 C\n0.266893 0.533784 0.135279 C\n0.733109 0.466217 0.864721 C\n0.256521 0.513042 0.250000 C\n0.743480 0.486958 0.750000 C\n0.470529 0.941055 0.750000 Cl\n0.529473 0.058945 0.250000 Cl\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.557379502233101,
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"volume": 295.0114729254431,
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"formula_full": "Ca6 C6 Cl4",
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"formula_anonymous": "A2B3C3",
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{
"id": "jvasp-50830",
"created_at": "2022-09-04T14:36:42.282143Z",
"updated_at": "2022-09-04T14:36:42.282170Z",
"structure_string": "Na12 Mg2 O8\n1.0\n3.800395 -6.582476 -0.000000\n3.800395 6.582476 0.000000\n0.000000 0.000000 5.872160\nNa Mg O\n12 2 8\ndirect\n0.140145 0.859854 0.612315 Na\n0.859854 0.140145 0.112315 Na\n0.280290 0.140145 0.112315 Na\n0.925337 0.462668 0.788575 Na\n0.537331 0.462668 0.788575 Na\n0.140145 0.280290 0.612315 Na\n0.537331 0.074661 0.788575 Na\n0.462668 0.537331 0.288575 Na\n0.074661 0.537331 0.288575 Na\n0.719708 0.859854 0.612315 Na\n0.462668 0.925337 0.288575 Na\n0.859854 0.719708 0.112315 Na\n0.333332 0.666666 0.891239 Mg\n0.666666 0.333332 0.391239 Mg\n0.380996 0.190498 0.502659 O\n0.190498 0.809501 0.002659 O\n0.333332 0.666666 0.557366 O\n0.619002 0.809501 0.002659 O\n0.190498 0.380996 0.002659 O\n0.809501 0.619002 0.502659 O\n0.666666 0.333332 0.057366 O\n0.809501 0.190498 0.502659 O\n",
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"formula_full": "Na12 Mg2 O8",
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},
{
"id": "jvasp-99720",
"created_at": "2022-09-04T14:36:21.137715Z",
"updated_at": "2022-09-04T14:36:21.137726Z",
"structure_string": "Na2 Li1 Sm1 Cl6\n1.0\n6.283642 0.000000 3.627863\n2.094547 5.924275 3.627863\n-0.000000 -0.000000 7.255725\nNa Li Sm Cl\n2 1 1 6\ndirect\n0.750000 0.749999 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Sm\n0.741008 0.258991 0.258991 Cl\n0.258991 0.258991 0.741008 Cl\n0.258992 0.741008 0.741008 Cl\n0.258992 0.741008 0.258991 Cl\n0.741008 0.258991 0.741008 Cl\n0.741009 0.741008 0.258991 Cl\n",
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"volume": 270.10178725211216,
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{
"id": "jvasp-96880",
"created_at": "2022-09-04T14:36:12.530646Z",
"updated_at": "2022-09-04T14:36:12.530667Z",
"structure_string": "Li12 H24 Rh4\n1.0\n8.450976 0.000000 0.000000\n-0.000000 4.733829 0.000000\n0.000000 0.000000 8.424524\nLi H Rh\n12 24 4\ndirect\n0.543182 0.250000 0.871822 Li\n0.276601 0.750000 0.745500 Li\n0.223399 0.250000 0.245500 Li\n0.723399 0.250000 0.254500 Li\n0.601116 0.750000 0.478760 Li\n0.101115 0.750000 0.021240 Li\n0.776601 0.750000 0.754499 Li\n0.898885 0.250000 0.978760 Li\n0.956819 0.750000 0.371822 Li\n0.456818 0.750000 0.128177 Li\n0.043182 0.250000 0.628177 Li\n0.398885 0.250000 0.521239 Li\n0.607244 0.005055 0.679306 H\n0.107243 0.494945 0.820693 H\n0.614500 0.250000 0.441694 H\n0.114499 0.250000 0.058306 H\n0.385501 0.750000 0.558306 H\n0.833545 0.250000 0.766633 H\n0.333545 0.250000 0.733366 H\n0.166456 0.750000 0.233366 H\n0.666456 0.750000 0.266633 H\n0.892757 0.994946 0.179306 H\n0.885501 0.750000 0.941694 H\n0.392757 0.505055 0.320694 H\n0.347075 0.498195 0.968443 H\n0.392757 0.994946 0.320694 H\n0.107243 0.005055 0.820693 H\n0.607244 0.494945 0.679306 H\n0.847075 0.001805 0.531556 H\n0.652925 -0.001805 0.031556 H\n0.152925 0.501805 0.468443 H\n0.652925 0.501805 0.031556 H\n0.152925 -0.001805 0.468443 H\n0.347075 0.001805 0.968443 H\n0.847075 0.498195 0.531556 H\n0.892757 0.505055 0.179306 H\n0.272997 0.750000 0.396172 Rh\n0.727003 0.250000 0.603828 Rh\n0.227003 0.250000 0.896172 Rh\n0.772997 0.750000 0.103828 Rh\n",
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{
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"created_at": "2022-09-04T14:36:57.746462Z",
"updated_at": "2022-09-04T14:36:57.746492Z",
"structure_string": "K4 Br2 O1\n1.0\n4.906648 -0.000000 -1.458445\n-0.433506 4.887459 -1.458445\n0.002642 0.002885 8.991826\nK Br O\n4 2 1\ndirect\n0.155610 0.155610 0.311220 K\n-0.000000 0.500000 -0.000000 K\n0.844389 0.844391 0.688779 K\n0.500000 0.000000 -0.000000 K\n0.355835 0.355836 0.711670 Br\n0.644164 0.644165 0.288329 Br\n0.000000 0.000000 0.000000 O\n",
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},
{
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"structure_string": "P8 N12 O2\n1.0\n6.125015 0.000000 0.000000\n0.000000 6.885910 0.000000\n0.000000 0.000000 6.893024\nP N O\n8 12 2\ndirect\n0.000000 0.186004 0.500000 P\n0.500000 0.313996 0.000000 P\n0.000000 0.813996 0.500000 P\n0.500000 0.686004 0.000000 P\n0.293710 0.500000 0.359163 P\n0.793710 0.000000 0.140837 P\n0.706291 0.500000 0.640837 P\n0.206291 0.000000 0.859162 P\n0.602838 0.500000 0.863567 N\n0.102838 0.000000 0.636432 N\n0.897163 0.000000 0.363567 N\n0.397162 0.500000 0.136432 N\n0.674738 0.798876 0.121572 N\n0.174738 0.701123 0.378427 N\n0.825263 0.298877 0.621572 N\n0.825263 0.701123 0.621572 N\n0.325263 0.201123 0.878427 N\n0.674738 0.201123 0.121572 N\n0.174738 0.298877 0.378427 N\n0.325263 0.798876 0.878427 N\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "jvasp-101368",
"created_at": "2022-09-04T14:37:46.986544Z",
"updated_at": "2022-09-04T14:37:46.986578Z",
"structure_string": "K2 Al2 Si2 O8\n1.0\n5.180137 -0.000000 -0.000000\n-2.590068 4.486131 -0.000000\n-0.000000 0.000000 8.835129\nK Al Si O\n2 2 2 8\ndirect\n0.000000 0.000000 0.752241 K\n0.000000 0.000000 0.252241 K\n0.333333 0.666667 0.059350 Al\n0.666667 0.333333 0.559350 Al\n0.666667 0.333333 0.942054 Si\n0.333333 0.666667 0.442054 Si\n0.666667 0.333333 0.757308 O\n0.333333 0.666667 0.257308 O\n0.372794 0.387673 0.500016 O\n0.612327 0.985121 0.500016 O\n0.014878 0.627206 0.500016 O\n0.387673 0.372794 0.000016 O\n0.627206 0.014879 0.000016 O\n0.985122 0.612327 0.000016 O\n",
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}
]
}