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{
"id": "jvasp-100042",
"created_at": "2022-09-04T14:36:58.206371Z",
"updated_at": "2022-09-04T14:36:58.206396Z",
"structure_string": "Al1 In1 Ag2 Se4\n1.0\n5.511212 -0.007450 -4.615505\n-1.206030 5.377639 -4.615505\n0.005972 0.007450 7.188623\nAl In Ag Se\n1 1 2 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 In\n0.750000 0.250000 0.500000 Ag\n0.500000 0.500000 0.000001 Ag\n0.601834 0.636706 0.503163 Se\n0.133543 0.098671 0.496838 Se\n0.901329 0.398166 0.034873 Se\n0.363294 0.866457 0.965128 Se\n",
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{
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"updated_at": "2022-09-04T14:36:54.000507Z",
"structure_string": "Te1 Pb3 Br2 O4\n1.0\n7.082244 0.033409 0.000000\n-4.829510 5.180263 0.000000\n0.000000 -0.000000 5.671780\nTe Pb Br O\n1 3 2 4\ndirect\n0.815349 0.184650 -0.000000 Te\n0.141854 0.858145 -0.000000 Pb\n0.645929 0.354071 0.500000 Pb\n0.353357 0.646642 0.500000 Pb\n0.492787 0.507213 -0.000000 Br\n0.002481 0.997519 0.500000 Br\n0.983555 0.479570 0.767707 O\n0.520430 0.016445 0.232293 O\n0.520430 0.016445 0.767707 O\n0.983555 0.479570 0.232293 O\n",
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"formula_full": "Te1 Pb3 Br2 O4",
"formula_reduced": "TePb3(BrO2)2",
"formula_anonymous": "AB2C3D4",
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"spacegroup": 38
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{
"id": "jvasp-101863",
"created_at": "2022-09-04T14:36:47.205372Z",
"updated_at": "2022-09-04T14:36:47.205391Z",
"structure_string": "H14 C16 N2 O2\n1.0\n5.731462 0.037925 -1.171356\n-2.298354 7.140469 -1.125092\n-0.341907 -0.128822 7.392738\nH C N O\n14 16 2 2\ndirect\n0.060469 0.252721 0.025075 H\n0.903135 0.418472 0.377185 H\n0.695392 0.485510 0.205333 H\n0.710699 0.737536 0.063328 H\n0.332514 0.558196 0.997489 H\n0.652413 0.685129 0.431936 H\n0.604747 0.759402 0.726171 H\n0.211324 0.560413 0.654050 H\n0.141382 0.985553 0.504443 H\n0.168776 0.228546 0.362223 H\n0.658845 0.046051 0.945871 H\n0.766839 0.022868 0.285898 H\n0.117200 0.190380 0.732548 H\n0.338584 0.908444 0.672447 H\n0.172687 0.601909 0.937457 C\n0.087654 0.623546 0.253129 C\n0.821939 0.699547 0.974730 C\n0.761525 0.712688 0.786258 C\n0.866335 0.540037 0.325522 C\n0.030159 0.644968 0.055788 C\n0.895933 0.657857 0.664830 C\n0.104215 0.602049 0.744561 C\n0.351183 0.150708 0.961744 C\n0.275938 0.187556 0.271292 C\n0.216575 0.204251 0.083656 C\n0.314540 0.033643 0.622280 C\n0.476745 0.123966 0.348286 C\n0.613531 0.074670 0.227772 C\n0.551951 0.085277 0.037608 C\n0.535687 0.103944 0.546370 C\n0.281981 0.163024 0.773939 N\n0.819820 0.661861 0.475151 N\n0.749611 0.123978 0.646190 O\n0.302383 0.650902 0.356975 O\n",
"nsites": 34,
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"elements": [
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],
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"density_atomic": 0.11364701321350763,
"volume": 299.1719627169128,
"volume_molar": 5.2989872674315315,
"formula_full": "H14 C16 N2 O2",
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{
"id": "jvasp-52867",
"created_at": "2022-09-04T14:37:00.696623Z",
"updated_at": "2022-09-04T14:37:00.696647Z",
"structure_string": "K2 P2 H4 O8\n1.0\n-3.699463 3.699463 3.469996\n3.699463 -3.699463 3.469996\n3.699463 3.699463 -3.469996\nK P H O\n2 2 4 8\ndirect\n0.250000 0.750000 0.500000 K\n0.500001 0.500001 0.000000 K\n0.750000 0.250000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.724690 0.125001 0.099690 H\n0.025310 0.624999 0.900309 H\n0.375000 0.275310 0.400310 H\n0.875001 0.974691 0.599690 H\n0.727155 0.290706 0.263658 O\n0.722953 0.959295 0.936449 O\n0.027047 0.463496 0.736342 O\n0.022846 0.786503 0.063551 O\n0.536503 0.272845 0.563550 O\n0.040705 0.977154 0.763657 O\n0.709295 0.972953 0.436449 O\n0.213497 0.277047 0.236342 O\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.08422744775095166,
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"volume_molar": 7.149855445942749,
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"spacegroup": 122
},
{
"id": "jvasp-102682",
"created_at": "2022-09-04T14:36:53.995353Z",
"updated_at": "2022-09-04T14:36:53.995373Z",
"structure_string": "Sr2 Co1 Ru1 O6\n1.0\n4.745397 -0.015675 2.654755\n1.549544 4.485304 2.654755\n-0.022076 -0.015675 5.437465\nSr Co Ru O\n2 1 1 6\ndirect\n0.250738 0.250738 0.250738 Sr\n0.749261 0.749263 0.749261 Sr\n0.499999 0.500001 0.500000 Co\n0.000000 0.000000 0.000000 Ru\n0.696869 0.250189 0.799394 O\n0.303130 0.749812 0.200606 O\n0.749812 0.200607 0.303130 O\n0.799394 0.696870 0.250187 O\n0.250187 0.799394 0.696870 O\n0.200605 0.303131 0.749812 O\n",
"nsites": 10,
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"density": 6.159235740687917,
"density_atomic": 0.0860120106022816,
"volume": 116.26283271344357,
"volume_molar": 7.0015114375669,
"formula_full": "Sr2 Co1 Ru1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 148
},
{
"id": "jvasp-101951",
"created_at": "2022-09-04T14:36:47.404455Z",
"updated_at": "2022-09-04T14:36:47.404464Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n3.972259 -0.010912 -0.170243\n-1.005609 4.181129 -0.926771\n0.104663 0.111279 8.317823\nCd H C O\n1 6 5 4\ndirect\n0.226051 0.209788 0.759594 Cd\n0.736554 0.366062 0.452042 H\n0.351526 0.360845 0.342574 H\n0.933305 0.464271 0.206350 H\n0.375050 0.573712 0.098970 H\n0.029797 0.853865 0.331759 H\n0.545858 0.984895 0.186844 H\n0.523396 0.746168 0.546607 C\n0.599166 0.518217 0.399085 C\n0.817446 0.654495 0.270311 C\n0.613520 0.757865 0.138545 C\n0.815900 0.782600 0.988013 C\n0.269183 0.651519 0.629661 O\n0.704616 0.032924 0.588854 O\n0.039104 0.041149 0.988964 O\n0.762239 0.537974 0.868653 O\n",
"nsites": 16,
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"density": 2.9063042671808916,
"density_atomic": 0.1154736194556168,
"volume": 138.55978599640005,
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"formula_full": "Cd1 H6 C5 O4",
"formula_reduced": "CdH6C5O4",
"formula_anonymous": "AB4C5D6",
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"spacegroup": 1
},
{
"id": "jvasp-102365",
"created_at": "2022-09-04T14:36:59.545411Z",
"updated_at": "2022-09-04T14:36:59.545442Z",
"structure_string": "K2 Na1 Au1 Br6\n1.0\n6.658800 -0.000000 3.844460\n2.219600 6.277977 3.844460\n-0.000000 -0.000000 7.688920\nK Na Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n0.756801 0.243199 0.243199 Br\n0.243199 0.243199 0.756801 Br\n0.243199 0.756801 0.756801 Br\n0.243199 0.756801 0.243199 Br\n0.756801 0.243199 0.756801 Br\n0.756801 0.756801 0.243199 Br\n",
"nsites": 10,
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],
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"density_atomic": 0.031111357874768118,
"volume": 321.4260219773366,
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"formula_full": "K2 Na1 Au1 Br6",
"formula_reduced": "K2NaAuBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-106424",
"created_at": "2022-09-04T14:36:53.975263Z",
"updated_at": "2022-09-04T14:36:53.975283Z",
"structure_string": "K2 Al1 Ag1 Br6\n1.0\n6.509304 -0.000000 3.758149\n2.169768 6.137031 3.758149\n-0.000000 0.000000 7.516297\nK Al Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ag\n0.762930 0.237070 0.237070 Br\n0.237070 0.237070 0.762931 Br\n0.237070 0.762930 0.762931 Br\n0.237070 0.762930 0.237070 Br\n0.762930 0.237070 0.762931 Br\n0.762930 0.762930 0.237070 Br\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.03330452130587772,
"volume": 300.2595325768924,
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},
{
"id": "jvasp-101958",
"created_at": "2022-09-04T14:36:45.735912Z",
"updated_at": "2022-09-04T14:36:45.735932Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n4.134760 -0.108902 -0.452823\n-1.248664 4.075932 -0.190188\n0.080638 -0.107716 12.147850\nCd H C O\n1 12 8 4\ndirect\n0.425061 0.081070 0.176952 Cd\n0.236024 0.822377 0.557795 H\n0.429005 0.705623 0.886438 H\n0.332610 0.324571 0.943287 H\n0.051962 0.813625 0.770462 H\n0.632433 0.721226 0.705031 H\n0.108850 0.314933 0.663392 H\n0.799042 0.720003 0.508131 H\n0.882618 0.270785 0.857491 H\n0.480434 0.165693 0.780120 H\n0.244852 0.279707 0.466929 H\n0.809345 0.168899 0.420993 H\n0.678578 0.200854 0.607894 H\n0.772111 0.689905 0.022257 C\n0.542057 0.520349 0.916986 C\n0.689842 0.377136 0.823047 C\n0.825777 0.607552 0.734443 C\n-0.000207 0.613203 0.535301 C\n0.040436 0.383493 0.440386 C\n0.132973 0.526827 0.332279 C\n0.905079 0.417892 0.635750 C\n0.070545 0.884528 0.016151 O\n0.328978 0.822808 0.334845 O\n0.023242 0.330746 0.241959 O\n0.645310 0.642349 0.114808 O\n",
"nsites": 25,
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],
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"formula_full": "Cd1 H12 C8 O4",
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},
{
"id": "jvasp-106738",
"created_at": "2022-09-04T14:36:53.939836Z",
"updated_at": "2022-09-04T14:36:53.939864Z",
"structure_string": "Sr2 Hf1 Ti1 O6\n1.0\n4.896655 -0.006996 2.846223\n1.620657 4.620687 2.846223\n-0.004834 -0.003422 5.701954\nSr Hf Ti O\n2 1 1 6\ndirect\n0.750578 0.750577 0.245384 Sr\n0.249424 0.249423 0.754613 Sr\n0.000000 0.000000 0.499999 Hf\n0.500001 0.500000 -0.000001 Ti\n0.285968 0.774981 0.213164 O\n0.225020 0.714034 0.786832 O\n0.714035 0.225019 0.786833 O\n0.774982 0.285967 0.213164 O\n0.256223 0.256222 0.301579 O\n0.743780 0.743778 0.698418 O\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.07741608269862163,
"volume": 129.17212614502446,
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"formula_full": "Sr2 Hf1 Ti1 O6",
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},
{
"id": "jvasp-101980",
"created_at": "2022-09-04T14:37:00.428186Z",
"updated_at": "2022-09-04T14:37:00.428217Z",
"structure_string": "H16 Pb2 C12 O8\n1.0\n4.290900 0.112344 0.392515\n1.449612 7.644517 1.746538\n0.030209 0.037943 10.788385\nH Pb C O\n16 2 12 8\ndirect\n0.321115 0.837530 0.317204 H\n0.871772 0.127373 0.699498 H\n0.869499 0.625721 0.700306 H\n0.779177 0.360064 0.660422 H\n0.781863 0.858467 0.660466 H\n0.296699 0.857749 0.550032 H\n0.369112 0.125333 0.593674 H\n0.367581 0.626044 0.593398 H\n0.295818 0.357048 0.550089 H\n0.822952 0.837199 0.424144 H\n0.894955 0.106207 0.467435 H\n0.893843 0.605495 0.467519 H\n0.411555 0.103162 0.357130 H\n0.408610 0.604786 0.357104 H\n0.318996 0.335845 0.318012 H\n0.821620 0.337922 0.423837 H\n0.093020 0.481858 0.009030 Pb\n0.097651 0.981384 0.008520 Pb\n0.674500 0.242469 0.681758 C\n0.467916 0.248828 0.802829 C\n0.466331 0.750473 0.802410 C\n0.487214 0.238108 0.568686 C\n0.487027 0.738315 0.568632 C\n0.674321 0.741868 0.681909 C\n0.724270 0.712639 0.215155 C\n0.703510 0.724926 0.448913 C\n0.516261 0.220749 0.335770 C\n0.516233 0.721357 0.335636 C\n0.722832 0.214315 0.214703 C\n0.703543 0.225137 0.448834 C\n0.550717 0.636152 0.905365 O\n0.979171 0.595435 0.217797 O\n0.980056 0.098964 0.216234 O\n0.639983 0.826896 0.112159 O\n0.635066 0.329035 0.112285 O\n0.211366 0.867623 0.799827 O\n0.210746 0.364209 0.801341 O\n0.555629 0.133986 0.905196 O\n",
"nsites": 38,
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"elements": [
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],
"chemical_system": "C-H-O-Pb",
"density": 3.316836071739772,
"density_atomic": 0.10802370306431003,
"volume": 351.774646878911,
"volume_molar": 5.574832735010781,
"formula_full": "H16 Pb2 C12 O8",
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},
{
"id": "jvasp-101922",
"created_at": "2022-09-04T14:36:53.933192Z",
"updated_at": "2022-09-04T14:36:53.933215Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n4.553613 0.095437 0.552346\n2.460388 4.450586 0.845314\n0.545781 0.252527 12.058698\nZn H C O\n1 14 9 4\ndirect\n0.772006 0.889473 0.831032 Zn\n0.708999 0.012416 0.373557 H\n0.813020 0.712775 0.116463 H\n0.147622 0.657501 0.190883 H\n0.528653 0.567300 0.303935 H\n0.858759 0.529172 0.374745 H\n0.021877 -0.015127 0.450950 H\n0.498409 0.057461 0.572846 H\n0.219073 0.309576 0.000066 H\n0.567885 0.236483 0.072924 H\n0.958313 0.168263 0.184877 H\n0.289800 0.114037 0.259769 H\n0.843235 0.278321 0.617283 H\n0.552708 0.638402 0.543332 H\n0.249523 0.407797 0.487467 H\n0.359213 0.653265 0.960544 C\n0.315432 0.413549 0.045071 C\n0.064795 0.540422 0.146868 C\n0.035736 0.287040 0.230228 C\n0.505249 0.254533 0.518655 C\n0.768781 0.144833 0.418272 C\n0.580848 0.422681 0.591891 C\n0.338096 0.493711 0.696472 C\n0.785394 0.401405 0.332881 C\n0.107132 0.889882 0.914971 O\n0.407764 0.307432 0.788231 O\n0.056602 0.745472 0.688894 O\n0.661378 0.610485 0.938679 O\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "Zn1 H14 C9 O4",
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}
]
}