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{
"id": "jvasp-98935",
"created_at": "2022-09-04T14:35:55.712065Z",
"updated_at": "2022-09-04T14:35:55.712095Z",
"structure_string": "Tl6 Cu6 H6 C6 O24\n1.0\n10.992189 -0.000000 0.000000\n-5.496094 9.519515 -0.000000\n-0.000000 -0.000000 6.072120\nTl Cu H C O\n6 6 6 6 24\ndirect\n0.867695 0.720564 0.250000 Tl\n0.852869 0.132305 0.250000 Tl\n0.279437 0.147132 0.250000 Tl\n0.132305 0.279437 0.750000 Tl\n0.147132 0.867695 0.750000 Tl\n0.720564 0.852869 0.750000 Tl\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.803494 0.403778 0.250000 H\n0.600284 0.196506 0.250000 H\n0.596223 0.399716 0.250000 H\n0.196507 0.596223 0.750000 H\n0.399717 0.803494 0.750000 H\n0.403778 0.600284 0.750000 H\n0.428969 0.192699 0.750000 C\n0.807301 0.236270 0.750000 C\n0.763731 0.571032 0.750000 C\n0.571032 0.807301 0.250000 C\n0.192700 0.763731 0.250000 C\n0.236270 0.428969 0.250000 C\n0.719826 0.104305 0.750000 O\n0.104305 0.384479 0.250000 O\n0.615522 0.719826 0.250000 O\n0.280175 0.895696 0.250000 O\n0.302702 0.449851 0.062226 O\n0.550150 0.852851 0.062226 O\n0.147150 0.697298 0.062226 O\n0.697298 0.550149 0.562226 O\n0.449851 0.147149 0.562226 O\n0.852851 0.302702 0.562226 O\n0.697298 0.550149 0.937774 O\n0.449851 0.147149 0.937774 O\n0.302702 0.449851 0.437774 O\n0.550150 0.852851 0.437774 O\n0.147150 0.697298 0.437774 O\n0.495934 0.607226 0.750000 O\n0.392775 0.888708 0.750000 O\n0.111293 0.504067 0.750000 O\n0.504067 0.392775 0.250000 O\n0.607226 0.111292 0.250000 O\n0.888708 0.495933 0.250000 O\n0.384479 0.280174 0.750000 O\n0.852851 0.302702 0.937774 O\n0.895696 0.615522 0.750000 O\n",
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{
"id": "jvasp-33344",
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"updated_at": "2022-09-04T14:38:06.553134Z",
"structure_string": "Sn2 H16 C8 I8\n1.0\n9.334151 -0.000000 0.000000\n-0.000000 9.334151 -0.000000\n-0.000000 0.000000 7.295601\nSn H C I\n2 16 8 8\ndirect\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.298210 0.534299 0.724385 H\n0.701790 0.465701 0.724385 H\n0.798210 0.965701 0.775615 H\n0.465701 0.298210 0.275615 H\n0.965701 0.201790 0.224385 H\n0.534299 0.701790 0.275615 H\n0.034299 0.798210 0.224385 H\n0.201790 0.034299 0.775615 H\n0.240983 0.156916 0.591273 H\n0.740983 0.343084 0.908727 H\n0.759017 0.843084 0.591273 H\n0.343084 0.259017 0.091273 H\n0.843084 0.240983 0.408727 H\n0.656916 0.740983 0.091273 H\n0.156916 0.759017 0.408727 H\n0.259017 0.656916 0.908727 H\n0.343835 0.606783 0.827150 C\n0.156165 0.106783 0.672850 C\n0.656165 0.393217 0.827150 C\n0.843835 0.893217 0.672850 C\n0.393217 0.343835 0.172850 C\n0.606783 0.656165 0.172850 C\n0.106783 0.843835 0.327150 C\n0.893217 0.156165 0.327150 C\n0.059039 0.280769 0.825787 I\n0.280769 0.940961 0.174213 I\n0.780769 0.559039 0.325787 I\n0.719231 0.059039 0.174213 I\n0.219231 0.440961 0.325787 I\n0.940961 0.719231 0.825787 I\n0.559039 0.219231 0.674213 I\n0.440961 0.780769 0.674213 I\n",
"nsites": 34,
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"density_atomic": 0.05348945813049358,
"volume": 635.6392677797027,
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"formula_full": "Sn2 H16 C8 I8",
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{
"id": "jvasp-24263",
"created_at": "2022-09-04T14:38:06.440542Z",
"updated_at": "2022-09-04T14:38:06.440572Z",
"structure_string": "Cd8 Se8 O24\n1.0\n0.000000 5.813967 -0.010624\n12.918994 0.000000 0.000000\n0.000000 -1.675696 -8.460574\nCd Se O\n8 8 24\ndirect\n0.618002 0.758000 0.139430 Cd\n0.177841 0.576290 0.883020 Cd\n0.381998 0.258000 0.360570 Cd\n0.822159 0.076290 0.616979 Cd\n0.381997 0.242000 0.860569 Cd\n0.177841 0.923710 0.383020 Cd\n0.618002 0.742000 0.639429 Cd\n0.822159 0.423710 0.116979 Cd\n0.023320 0.666606 0.466722 Se\n0.582158 0.029206 0.230547 Se\n0.976680 0.166607 0.033277 Se\n0.582157 0.470793 0.730547 Se\n0.417842 0.529206 0.269452 Se\n0.976679 0.333393 0.533277 Se\n0.417842 0.970793 0.769452 Se\n0.023320 0.833393 0.966722 Se\n0.240541 0.761124 0.495460 O\n0.959058 0.641626 0.650522 O\n0.040941 0.141626 0.849477 O\n0.759459 0.261124 0.004540 O\n0.225469 0.241433 0.093709 O\n0.399706 0.419649 0.848915 O\n0.457004 0.907216 0.218727 O\n0.542996 0.092784 0.781272 O\n0.457004 0.592784 0.718726 O\n0.600293 0.919649 0.651084 O\n0.240541 0.738875 -0.004540 O\n0.959058 0.858373 0.150523 O\n0.774531 0.758567 0.906290 O\n0.840079 0.478099 0.866733 O\n0.600294 0.580350 0.151084 O\n0.840079 0.021901 0.366733 O\n0.542996 0.407216 0.281273 O\n0.159921 0.521901 0.133267 O\n0.225468 0.258567 0.593709 O\n0.159921 0.978099 0.633266 O\n0.759459 0.238876 0.504539 O\n0.040942 0.358374 0.349477 O\n0.774531 0.741433 0.406290 O\n0.399706 0.080350 0.348916 O\n",
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"elements": [
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"O"
],
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"density": 5.002062509466479,
"density_atomic": 0.06292188914182752,
"volume": 635.7088216127618,
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"formula_full": "Cd8 Se8 O24",
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},
{
"id": "jvasp-14120",
"created_at": "2022-09-04T14:38:05.651130Z",
"updated_at": "2022-09-04T14:38:05.651154Z",
"structure_string": "Zn4 P6 S18\n1.0\n6.520436 0.019082 0.550504\n0.471318 9.225232 5.163410\n0.040773 0.011981 10.582346\nZn P S\n4 6 18\ndirect\n0.323000 0.951646 0.300550 Zn\n0.677001 0.048354 0.699450 Zn\n0.322999 0.300550 0.951646 Zn\n0.677001 0.699450 0.048354 Zn\n0.289967 0.623857 0.623857 P\n0.375461 0.281382 0.281382 P\n0.624540 0.718618 0.718618 P\n0.651842 0.024247 0.024247 P\n0.348158 0.975752 0.975753 P\n0.710034 0.376143 0.376143 P\n0.705814 0.258685 0.258685 S\n0.294186 0.741315 0.741315 S\n0.327293 0.757462 0.081190 S\n0.844473 0.566745 0.267078 S\n0.155528 0.732921 0.433255 S\n0.155527 0.433255 0.732922 S\n0.844473 0.267078 0.566745 S\n0.755785 0.907786 0.584232 S\n0.755785 0.584232 0.907786 S\n0.244215 0.092214 0.415768 S\n0.327293 0.081190 0.757463 S\n0.846934 0.926616 0.926617 S\n0.672707 0.918809 0.242538 S\n0.380572 0.397825 0.397825 S\n0.619429 0.602175 0.602175 S\n0.153066 0.073384 0.073384 S\n0.244215 0.415768 0.092214 S\n0.672707 0.242537 0.918810 S\n",
"nsites": 28,
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"elements": [
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],
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"volume": 635.8564487218496,
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{
"id": "jvasp-120463",
"created_at": "2022-09-04T14:38:53.585182Z",
"updated_at": "2022-09-04T14:38:53.585213Z",
"structure_string": "Tm8 Br16\n1.0\n6.550157 -0.000000 0.000000\n0.000000 7.631884 0.000000\n-0.000000 -0.000000 12.730871\nTm Br\n8 16\ndirect\n0.170758 0.547274 0.904322 Tm\n0.829243 0.452726 0.095678 Tm\n0.329242 0.047274 0.095678 Tm\n0.829243 0.952725 0.404322 Tm\n0.670758 0.952725 0.904322 Tm\n0.170758 0.047274 0.595678 Tm\n0.670758 0.452726 0.595678 Tm\n0.329242 0.547274 0.404322 Tm\n0.021016 0.201697 0.954381 Br\n0.521016 0.798302 0.545619 Br\n0.978984 0.798302 0.045619 Br\n0.478984 0.201697 0.454381 Br\n0.978984 0.298302 0.454381 Br\n0.021016 0.701697 0.545619 Br\n0.206830 0.878029 0.294352 Br\n0.706830 0.621970 0.294352 Br\n0.293170 0.378029 0.705648 Br\n0.793170 0.621970 0.794352 Br\n0.521016 0.298302 0.954381 Br\n0.206830 0.378029 0.205648 Br\n0.706830 0.121971 0.205648 Br\n0.293170 0.878029 0.794352 Br\n0.793170 0.121971 0.705648 Br\n0.478984 0.701697 0.045619 Br\n",
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"elements": [
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{
"id": "jvasp-111704",
"created_at": "2022-09-04T14:38:38.028984Z",
"updated_at": "2022-09-04T14:38:38.029004Z",
"structure_string": "Dy16 In6 Co2\n1.0\n10.295974 0.000000 -0.000000\n-5.147988 8.916574 -0.000000\n-0.000000 -0.000000 6.934589\nDy In Co\n16 6 2\ndirect\n0.535135 0.070270 0.512099 Dy\n0.000000 0.000000 0.001420 Dy\n0.000000 0.000000 0.501420 Dy\n0.333333 0.666667 0.403347 Dy\n0.666667 0.333333 0.903347 Dy\n0.355847 0.177924 0.220342 Dy\n0.822076 0.644152 0.220342 Dy\n0.177923 0.822076 0.720342 Dy\n0.822076 0.177924 0.220342 Dy\n0.177923 0.355847 0.720342 Dy\n0.464864 0.535135 0.012099 Dy\n0.070269 0.535135 0.012099 Dy\n0.464864 0.929730 0.012099 Dy\n0.535135 0.464865 0.512099 Dy\n0.929730 0.464865 0.512099 Dy\n0.644152 0.822076 0.720342 Dy\n0.836901 0.673803 0.759893 In\n0.326197 0.163098 0.759893 In\n0.836901 0.163098 0.759893 In\n0.163098 0.326197 0.259893 In\n0.673803 0.836901 0.259893 In\n0.163098 0.836901 0.259893 In\n0.666667 0.333333 0.290330 Co\n0.333333 0.666667 0.790330 Co\n",
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],
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"density": 8.885999603943175,
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{
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"created_at": "2022-09-04T14:38:14.940535Z",
"updated_at": "2022-09-04T14:38:14.940544Z",
"structure_string": "Cr6 Br18\n1.0\n3.173510 -5.496681 0.000000\n3.173510 5.496681 0.000000\n0.000000 -0.000000 18.250974\nCr Br\n6 18\ndirect\n0.000000 -0.000000 -0.000270 Cr\n-0.000000 0.000000 0.666938 Cr\n0.333333 0.666667 0.333066 Cr\n0.333333 0.666667 0.000265 Cr\n0.666667 0.333333 0.666403 Cr\n0.666667 0.333333 0.333595 Cr\n0.684032 0.665697 0.745222 Br\n0.982628 0.667636 0.588124 Br\n0.685008 0.017372 0.588124 Br\n0.332364 0.314992 0.588124 Br\n0.000975 0.351674 0.411878 Br\n0.350699 0.999025 0.411878 Br\n0.648326 0.649301 0.411878 Br\n-0.000974 0.648323 0.254781 Br\n0.017364 0.332363 0.078546 Br\n0.351677 0.350702 0.254781 Br\n0.334303 0.018335 0.745222 Br\n0.314998 0.982636 0.078546 Br\n0.667637 0.685001 0.078546 Br\n0.018338 0.684034 0.921449 Br\n0.665696 0.981662 0.921449 Br\n0.315966 0.334304 0.921449 Br\n0.649298 0.000974 0.254781 Br\n0.981665 0.315968 0.745222 Br\n",
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},
{
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"created_at": "2022-09-04T14:36:18.246953Z",
"updated_at": "2022-09-04T14:36:18.246988Z",
"structure_string": "K4 Co2 H24 S4 O28\n1.0\n6.120138 -0.007297 0.000000\n-2.210542 8.661828 0.000000\n0.000000 0.000000 12.016664\nK Co H S O\n4 2 24 4 28\ndirect\n0.344087 0.136242 0.337947 K\n0.655913 0.363758 0.837947 K\n0.655913 0.863758 0.662053 K\n0.344088 0.636242 0.162053 K\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.676679 0.280279 0.585495 H\n0.676679 0.780279 0.914504 H\n0.323322 0.719721 0.414505 H\n0.091005 0.256362 0.122717 H\n0.908995 0.243637 0.622717 H\n0.908996 0.743637 0.877283 H\n0.091005 0.756363 0.377283 H\n0.927407 0.727252 0.101200 H\n0.072594 0.772748 0.601200 H\n0.072594 0.272748 0.898799 H\n-0.000518 0.643561 0.694269 H\n0.000519 0.856439 0.194269 H\n0.323322 0.219721 0.085495 H\n-0.000519 0.143561 0.805731 H\n0.000519 0.356439 0.305731 H\n0.340599 0.896472 0.942132 H\n0.659402 0.603528 0.442132 H\n0.659401 0.103528 0.057868 H\n0.340599 0.396472 0.557868 H\n0.334153 0.028512 0.853210 H\n0.665848 0.471488 0.353211 H\n0.927407 0.227252 0.398800 H\n0.665848 0.971488 0.146789 H\n0.334153 0.528512 0.646789 H\n0.722285 0.413988 0.130358 S\n0.277716 0.086012 0.630357 S\n0.277716 0.586012 0.869642 S\n0.722285 0.913988 0.369642 S\n0.831136 0.827983 0.886055 O\n0.572185 0.410295 0.229241 O\n0.427816 0.089705 0.729241 O\n0.427816 0.589705 0.770758 O\n0.572185 0.910295 0.270759 O\n0.745228 0.560574 0.068410 O\n0.254773 0.939426 0.568410 O\n0.254772 0.439426 0.931590 O\n0.745228 0.060574 0.431590 O\n0.614244 0.282224 0.055880 O\n0.385757 0.217776 0.555880 O\n0.385757 0.717776 0.944120 O\n0.614244 0.782224 0.444120 O\n0.948790 0.397754 0.167878 O\n0.051211 0.102246 0.667877 O\n0.051211 0.602246 0.832122 O\n0.948790 0.897754 0.332122 O\n0.168864 0.172017 0.113945 O\n0.831136 0.327983 0.613945 O\n0.299525 0.496556 0.567829 O\n0.700476 0.003444 0.067829 O\n0.700476 0.503444 0.432171 O\n0.299525 0.996556 0.932171 O\n0.039418 0.326751 0.381534 O\n0.960582 0.173249 0.881534 O\n0.960582 0.673249 0.618466 O\n0.168865 0.672017 0.386055 O\n0.039418 0.826751 0.118466 O\n",
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{
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