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{
"id": "jvasp-25599",
"created_at": "2022-09-04T14:38:18.976590Z",
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"structure_string": "Cd2 Au4 F24\n1.0\n6.836310 0.115850 -2.466632\n-2.281453 6.722074 -1.562537\n-0.276287 -0.376261 9.440600\nCd Au F\n2 4 24\ndirect\n0.485290 0.235290 0.250000 Cd\n0.514710 0.764710 0.750000 Cd\n0.394431 0.246939 0.646926 Au\n0.899988 0.252495 0.146926 Au\n0.605569 0.753061 0.353074 Au\n0.100012 0.747504 0.853074 Au\n0.750245 0.576517 0.431387 F\n0.816537 0.212221 0.316198 F\n0.354869 0.681141 0.931387 F\n0.396023 0.500339 0.183802 F\n0.945784 0.472182 0.720299 F\n0.603977 0.499660 0.816198 F\n0.054216 0.527818 0.279701 F\n0.251883 0.225485 0.779701 F\n0.026754 0.714009 0.022616 F\n0.748117 0.774515 0.220299 F\n0.734235 0.969372 0.012949 F\n0.183463 0.787779 0.683802 F\n0.265765 0.030627 -0.012949 F\n0.558946 0.087027 0.736403 F\n0.441053 0.912972 0.263597 F\n0.645131 0.318859 0.068613 F\n0.249754 0.423482 0.568613 F\n-0.026754 0.285991 0.977383 F\n0.191393 0.004138 0.477384 F\n0.543576 0.278714 0.512949 F\n0.149375 0.177456 0.236403 F\n0.850624 0.822543 0.763597 F\n0.456424 0.721285 0.487051 F\n0.808608 -0.004138 0.522617 F\n",
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{
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"structure_string": "Na4 Cd2 S4 O16\n1.0\n6.167947 -0.001437 2.076695\n0.649808 6.133621 2.076695\n-0.023994 -0.021581 8.649573\nNa Cd S O\n4 2 4 16\ndirect\n0.307457 0.419377 0.436326 Na\n0.692545 0.580622 0.563674 Na\n0.580623 0.692544 0.063675 Na\n0.419378 0.307456 0.936326 Na\n0.933731 0.066269 0.250000 Cd\n0.066270 0.933731 0.750000 Cd\n0.977054 0.403805 0.811015 S\n0.596195 0.022947 0.688986 S\n0.403806 0.977053 0.311015 S\n0.022947 0.596195 0.188986 S\n0.049780 0.228477 0.946739 O\n0.995915 0.687139 0.334403 O\n0.122764 0.580016 0.748566 O\n0.312861 0.004086 0.165598 O\n0.877238 0.419983 0.251435 O\n0.004087 0.312860 0.665597 O\n0.512389 0.254607 0.632965 O\n0.687141 0.995913 0.834403 O\n0.254607 0.512388 0.132965 O\n0.950221 0.771523 0.053261 O\n0.419985 0.877237 0.751435 O\n0.745394 0.487612 0.867036 O\n0.771524 0.950220 0.553261 O\n0.580017 0.122763 0.248566 O\n0.487613 0.745393 0.367036 O\n0.228477 0.049780 0.446740 O\n",
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{
"id": "jvasp-23695",
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"updated_at": "2022-09-04T14:38:19.131972Z",
"structure_string": "Ca4 In2 Pt4\n1.0\n5.663356 0.000000 0.000000\n-2.831678 4.926350 -1.287376\n0.000000 -0.073004 8.182265\nCa In Pt\n4 2 4\ndirect\n0.200549 0.702522 0.350423 Ca\n0.498027 0.297478 0.149577 Ca\n0.799452 0.297479 0.649577 Ca\n0.501974 0.702523 0.850424 Ca\n0.837763 0.000000 0.250000 In\n0.162238 0.000001 0.750001 In\n0.002418 0.726594 0.997347 Pt\n0.275825 0.273408 0.502654 Pt\n0.997583 0.273407 0.002653 Pt\n0.724175 0.726593 0.497347 Pt\n",
"nsites": 10,
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"volume": 227.75026212470846,
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"formula_full": "Ca4 In2 Pt4",
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{
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"created_at": "2022-09-04T14:38:20.420340Z",
"updated_at": "2022-09-04T14:38:20.420352Z",
"structure_string": "K6 Bi4\n1.0\n6.627695 -0.009893 1.245215\n-0.517498 6.607468 1.245215\n-0.063639 -0.068715 9.313486\nK Bi\n6 4\ndirect\n0.652064 0.759797 0.513269 K\n0.347936 0.240204 0.486733 K\n0.240203 0.347937 0.986733 K\n0.759797 0.652064 0.013269 K\n0.847447 0.152554 0.750001 K\n0.152553 0.847447 0.250001 K\n0.325827 0.887866 0.847900 Bi\n0.674173 0.112136 0.152101 Bi\n0.112135 0.674174 0.652101 Bi\n0.887865 0.325828 0.347900 Bi\n",
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"formula_full": "K6 Bi4",
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{
"id": "jvasp-119596",
"created_at": "2022-09-04T14:38:26.029708Z",
"updated_at": "2022-09-04T14:38:26.029730Z",
"structure_string": "Ba2 Sr4 I12\n1.0\n12.601910 -0.442504 1.577140\n10.250096 7.344351 1.577140\n0.269044 0.081258 8.243485\nBa Sr I\n2 4 12\ndirect\n0.753083 0.246917 0.250000 Ba\n0.246916 0.753084 0.750000 Ba\n0.018269 0.626997 0.230717 Sr\n0.626997 0.018269 0.730717 Sr\n0.373003 0.981731 0.269282 Sr\n0.981730 0.373003 0.769282 Sr\n0.029766 0.154216 0.512342 I\n0.154216 0.029766 0.012343 I\n0.724155 0.739724 0.517312 I\n0.739723 0.724156 0.017312 I\n0.260276 0.275845 0.982687 I\n0.970234 0.845785 0.487657 I\n0.845784 0.970234 0.987657 I\n0.503218 0.644298 0.389290 I\n0.496781 0.355703 0.610709 I\n0.355703 0.496782 0.110710 I\n0.275844 0.260277 0.482688 I\n0.644297 0.503219 0.889290 I\n",
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"formula_full": "Ba2 Sr4 I12",
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{
"id": "jvasp-112264",
"created_at": "2022-09-04T14:38:26.171521Z",
"updated_at": "2022-09-04T14:38:26.171540Z",
"structure_string": "Nb2 V2 O8\n1.0\n5.630739 -0.013489 2.087779\n-3.560452 4.362176 2.087779\n-0.070172 -0.147398 4.858074\nNb V O\n2 2 8\ndirect\n0.133903 0.866099 0.249999 Nb\n0.866098 0.133901 0.750000 Nb\n0.583695 0.416306 0.250000 V\n0.416306 0.583694 0.749999 V\n0.267343 0.194443 0.750125 O\n0.194443 0.267343 0.250125 O\n0.444336 0.858640 0.873284 O\n0.858641 0.444335 0.373285 O\n0.141361 0.555665 0.626715 O\n0.555665 0.141360 0.126715 O\n0.805558 0.732657 0.749874 O\n0.732658 0.805557 0.249875 O\n",
"nsites": 12,
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"volume": 122.56152574735952,
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"formula_full": "Nb2 V2 O8",
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"spacegroup": 15
},
{
"id": "jvasp-117323",
"created_at": "2022-09-04T14:38:26.248039Z",
"updated_at": "2022-09-04T14:38:26.248067Z",
"structure_string": "Sr2 O12\n1.0\n5.738252 0.202563 0.041221\n-0.766101 5.690488 0.041221\n-0.188377 -0.223266 5.889506\nSr O\n2 12\ndirect\n0.214595 0.785404 0.750000 Sr\n0.785404 0.214595 0.250000 Sr\n0.880631 0.790433 0.448344 O\n0.209566 0.119369 0.051656 O\n0.119368 0.209566 0.551656 O\n0.790433 0.880631 0.948345 O\n0.701446 0.634812 0.421106 O\n0.365188 0.298553 0.078894 O\n0.298553 0.365188 0.578894 O\n0.634811 0.701446 0.921107 O\n0.929481 0.442039 0.920194 O\n0.557960 0.070517 0.579807 O\n0.070518 0.557960 0.079807 O\n0.442040 0.929482 0.420193 O\n",
"nsites": 14,
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"elements": [
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"density": 3.1542290796798085,
"density_atomic": 0.0724153619152591,
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},
{
"id": "jvasp-112278",
"created_at": "2022-09-04T14:38:26.323503Z",
"updated_at": "2022-09-04T14:38:26.323520Z",
"structure_string": "Mn4 Ge4 O12\n1.0\n5.253685 -0.010775 0.789787\n0.957960 6.720122 0.472160\n-0.007705 0.022549 6.804417\nMn Ge O\n4 4 12\ndirect\n0.250000 0.905324 0.094676 Mn\n0.250001 0.276181 0.723819 Mn\n0.750001 0.094676 0.905325 Mn\n0.750001 0.723819 0.276182 Mn\n0.716932 0.608401 0.794059 Ge\n0.783070 0.205942 0.391599 Ge\n0.283069 0.391599 0.205941 Ge\n0.216932 0.794059 0.608402 Ge\n0.084464 0.292543 0.424135 O\n0.415537 0.575865 0.707458 O\n0.381527 0.858810 0.377007 O\n0.118474 0.622993 0.141190 O\n0.618475 0.141190 0.622993 O\n0.862362 0.025512 0.208977 O\n0.137639 0.974489 0.791024 O\n0.362362 0.208976 0.025511 O\n0.584464 0.424136 0.292543 O\n0.637640 0.791024 0.974489 O\n0.881528 0.377008 0.858811 O\n0.915537 0.707458 0.575865 O\n",
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],
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{
"id": "jvasp-117362",
"created_at": "2022-09-04T14:38:26.328437Z",
"updated_at": "2022-09-04T14:38:26.328460Z",
"structure_string": "Ba6 Nd2 Ir4 O18\n1.0\n5.985205 -0.000785 0.076988\n-2.981640 5.189653 0.076988\n-0.016011 -0.027661 14.944945\nBa Nd Ir O\n6 2 4 18\ndirect\n0.997253 0.002750 0.750000 Ba\n0.002749 0.997251 0.250000 Ba\n0.328034 0.660782 0.596722 Ba\n0.671967 0.339218 0.403278 Ba\n0.339218 0.671966 0.903278 Ba\n0.660783 0.328034 0.096722 Ba\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.322504 0.654551 0.166006 Ir\n0.677497 0.345449 0.833994 Ir\n0.345449 0.677496 0.333994 Ir\n0.654552 0.322504 0.666006 Ir\n0.495227 0.982198 0.242378 O\n0.504774 0.017803 0.757622 O\n0.201678 0.383551 0.419624 O\n0.798323 0.616449 0.580376 O\n0.616449 0.798322 0.080376 O\n0.383552 0.201678 0.919624 O\n0.493487 0.506514 0.250000 O\n0.506515 0.493486 0.750000 O\n0.846085 0.199806 0.908211 O\n0.845950 0.666256 0.902177 O\n0.666257 0.845949 0.402178 O\n0.333745 0.154052 0.597822 O\n0.153916 0.800194 0.091789 O\n0.982199 0.495227 0.742378 O\n0.199806 0.846084 0.408211 O\n0.800196 0.153917 0.591789 O\n0.154052 0.333744 0.097823 O\n0.017802 0.504773 0.257622 O\n",
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"formula_full": "Ba6 Nd2 Ir4 O18",
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{
"id": "jvasp-119227",
"created_at": "2022-09-04T14:38:26.668427Z",
"updated_at": "2022-09-04T14:38:26.668456Z",
"structure_string": "Mg6 In4 N8\n1.0\n6.468749 -0.004316 -0.202800\n-6.005993 6.456493 -0.000001\n0.006284 0.005845 5.601520\nMg In N\n6 4 8\ndirect\n0.238823 0.018371 0.102311 Mg\n0.761177 0.779548 0.397689 Mg\n0.761177 0.981629 0.897689 Mg\n0.238823 0.220452 0.602311 Mg\n0.000000 0.710792 0.750000 Mg\n0.000000 0.289208 0.250000 Mg\n0.658682 0.450136 0.146282 In\n0.341318 0.791455 0.353718 In\n0.658682 0.208545 0.646282 In\n0.341318 0.549864 0.853718 In\n0.320296 0.773834 0.965650 N\n0.198021 0.950569 0.487375 N\n0.801978 0.752547 0.012625 N\n0.801978 0.049430 0.512625 N\n0.198021 0.247452 0.987375 N\n0.679704 0.226165 0.034350 N\n0.320296 0.546460 0.465650 N\n0.679704 0.453539 0.534350 N\n",
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],
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"volume_molar": 7.822762581550378,
"formula_full": "Mg6 In4 N8",
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},
{
"id": "jvasp-21475",
"created_at": "2022-09-04T14:38:26.902126Z",
"updated_at": "2022-09-04T14:38:26.902151Z",
"structure_string": "Sm10 Co4\n1.0\n5.928138 0.000000 -2.327273\n-0.292893 6.898978 -0.746070\n0.013896 0.014061 8.749246\nSm Co\n10 4\ndirect\n0.354942 0.684159 0.570614 Sm\n0.784330 0.815842 0.429388 Sm\n0.645059 0.315842 0.429388 Sm\n0.215672 0.184158 0.570613 Sm\n0.570526 0.750000 0.000000 Sm\n0.429475 0.250000 0.000000 Sm\n0.799714 0.084828 0.810578 Sm\n0.989137 0.415172 0.189423 Sm\n0.200287 0.915172 0.189423 Sm\n0.010865 0.584828 0.810578 Sm\n0.596524 0.426783 0.778657 Co\n0.817867 0.073217 0.221344 Co\n0.403477 0.573217 0.221344 Co\n0.182134 0.926783 0.778657 Co\n",
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{
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"created_at": "2022-09-04T14:38:26.948895Z",
"updated_at": "2022-09-04T14:38:26.948907Z",
"structure_string": "Sc4 Co6 Si10\n1.0\n7.258258 -0.012922 2.463133\n-1.401021 7.121770 2.463133\n-0.001890 -0.002294 5.357196\nSc Co Si\n4 6 10\ndirect\n0.872207 0.591109 0.765274 Sc\n0.408892 0.127794 0.734725 Sc\n0.127793 0.408892 0.234725 Sc\n0.591109 0.872207 0.265274 Sc\n0.002405 0.997595 0.750000 Co\n0.543903 0.262947 0.126991 Co\n0.997595 0.002406 0.249999 Co\n0.456098 0.737054 0.873007 Co\n0.262947 0.543903 0.626992 Co\n0.737054 0.456098 0.373007 Co\n0.773574 0.226427 0.749999 Si\n0.075279 0.265762 0.828755 Si\n0.734239 0.924721 0.671244 Si\n0.924721 0.734239 0.171244 Si\n0.265761 0.075279 0.328754 Si\n0.209349 0.790651 0.750000 Si\n0.790651 0.209349 0.249999 Si\n0.513768 0.486233 0.750000 Si\n0.486233 0.513768 0.249999 Si\n0.226426 0.773574 0.249999 Si\n",
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}
]
}