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{
"id": "jvasp-101942",
"created_at": "2022-09-04T14:37:06.595619Z",
"updated_at": "2022-09-04T14:37:06.595646Z",
"structure_string": "Hf1 H8 C6 O4\n1.0\n3.801668 -0.119869 0.323700\n-1.201147 4.296323 -1.380396\n-0.081050 0.067975 9.676806\nHf H C O\n1 8 6 4\ndirect\n0.021146 0.872656 0.691388 Hf\n0.769566 0.893519 0.085106 H\n0.294797 0.803221 0.117010 H\n0.789827 0.418569 0.148256 H\n0.305764 0.273229 0.144818 H\n0.048486 0.007797 0.328951 H\n0.660917 0.142794 0.352550 H\n0.241180 0.652153 0.364781 H\n0.586658 0.509461 0.398264 H\n0.517357 0.695375 0.078452 C\n0.537993 0.490824 0.173967 C\n0.525051 0.651125 0.335809 C\n0.870364 0.113996 0.546262 C\n0.782247 0.985978 0.384896 C\n0.428835 0.530402 0.920779 C\n0.196915 0.254829 0.886097 O\n0.963602 0.438679 0.585985 O\n0.573020 -0.009676 0.636911 O\n0.568307 0.681232 0.829254 O\n",
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{
"id": "jvasp-101944",
"created_at": "2022-09-04T14:37:07.663573Z",
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"structure_string": "Hf1 H8 C6 O4\n1.0\n3.800346 0.081217 -0.415425\n1.498155 4.377823 0.698109\n-1.090894 -0.080652 9.726341\nHf H C O\n1 8 6 4\ndirect\n0.297451 0.827442 0.312512 Hf\n0.827036 0.373093 0.923253 H\n0.486271 0.198419 0.903715 H\n0.284416 0.900736 0.860912 H\n0.951187 0.717088 0.834786 H\n0.519684 0.220729 0.671856 H\n0.011868 0.350346 0.627149 H\n0.001955 0.900185 0.602665 H\n0.504028 0.756913 0.655804 H\n0.531550 0.409638 0.929697 C\n0.240008 0.695886 0.825866 C\n0.251505 0.705585 0.669954 C\n0.253492 0.439429 0.455688 C\n0.257479 0.414757 0.612395 C\n0.537985 0.403733 0.084725 C\n0.326409 0.640953 0.120404 O\n0.316739 0.153822 0.417098 O\n0.890912 0.657422 0.363718 O\n0.746430 0.156942 0.173398 O\n",
"nsites": 19,
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"elements": [
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],
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"formula_full": "Hf1 H8 C6 O4",
"formula_reduced": "HfH8(C3O2)2",
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},
{
"id": "jvasp-101945",
"created_at": "2022-09-04T14:36:43.150419Z",
"updated_at": "2022-09-04T14:36:43.150439Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.657038 -0.078462 -0.106265\n-1.124614 4.400027 -0.270047\n0.061925 -0.053981 7.531503\nCd H C O\n1 4 4 4\ndirect\n0.362299 0.764708 0.266674 Cd\n0.588179 0.975275 0.668755 H\n0.046379 0.997546 0.747351 H\n0.678120 0.531869 0.785988 H\n0.136319 0.554133 0.864587 H\n0.031151 0.245251 0.522165 C\n0.868290 0.137405 0.696759 C\n0.856203 0.392004 0.836585 C\n0.693337 0.284179 0.011181 C\n0.960856 0.050487 0.384873 O\n0.239739 0.515452 0.518679 O\n0.484662 0.014008 0.014669 O\n0.763711 0.478940 0.148476 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 3.1486996658427278,
"density_atomic": 0.10788754141350947,
"volume": 120.49584066591923,
"volume_molar": 5.5818685652669044,
"formula_full": "Cd1 H4 C4 O4",
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"formula_anonymous": "AB4C4D4",
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"spacegroup": 2
},
{
"id": "jvasp-101946",
"created_at": "2022-09-04T14:37:10.373393Z",
"updated_at": "2022-09-04T14:37:10.373422Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.891579 0.119261 0.240857\n0.799765 4.082863 0.788404\n-0.016578 0.075993 7.675643\nCd H C O\n1 4 4 4\ndirect\n0.211297 0.264777 0.278878 Cd\n0.382060 0.956673 0.673763 H\n0.510434 0.516374 0.737259 H\n0.912288 0.013219 0.820516 H\n0.040656 0.572921 0.884006 H\n0.828660 0.725098 0.533661 C\n0.605503 0.745387 0.701407 C\n0.817214 0.784206 0.856359 C\n0.594005 0.804477 0.024097 C\n0.768849 0.969059 0.401810 O\n0.069704 0.466988 0.530765 O\n0.352961 0.062581 0.026987 O\n0.653765 0.560491 0.155933 O\n",
"nsites": 13,
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"volume": 121.02074961182731,
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"formula_full": "Cd1 H4 C4 O4",
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},
{
"id": "jvasp-101947",
"created_at": "2022-09-04T14:36:44.689260Z",
"updated_at": "2022-09-04T14:36:44.689279Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.473569 0.021861 0.823857\n1.527602 4.764562 1.136806\n0.071083 -0.114394 7.167955\nCd H C O\n1 4 4 4\ndirect\n0.666403 0.239554 0.728428 Cd\n0.133436 0.976990 0.250497 H\n0.604315 0.027150 0.170926 H\n0.415354 0.488125 0.205474 H\n0.851351 0.454251 0.286783 H\n0.497199 0.880897 0.469929 C\n0.452357 0.879723 0.264649 C\n0.639198 0.595189 0.192481 C\n0.886264 0.599011 0.987773 C\n0.335032 0.124274 0.532176 O\n0.705093 0.668224 0.564289 O\n-0.029147 0.814126 0.896627 O\n0.031395 0.357284 0.923313 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "C-Cd-H-O",
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"formula_anonymous": "AB4C4D4",
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},
{
"id": "jvasp-101948",
"created_at": "2022-09-04T14:36:44.291045Z",
"updated_at": "2022-09-04T14:36:44.291061Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n4.068724 0.056177 0.508557\n0.898827 3.967315 0.537615\n0.031518 -0.025620 7.450774\nCd H C O\n1 4 4 4\ndirect\n0.301597 0.209757 0.716522 Cd\n0.527441 0.134148 0.338732 H\n0.958180 -0.007818 0.258456 H\n0.376639 0.982588 0.094039 H\n0.519517 0.552294 0.174610 H\n0.765245 0.652817 0.461849 C\n0.720843 0.913872 0.298110 C\n0.597308 0.789757 0.134844 C\n0.858580 0.745709 0.971205 C\n0.528384 0.684606 0.595574 O\n0.025665 0.411000 0.461223 O\n0.826893 0.982866 0.837610 O\n0.100383 0.485327 0.971773 O\n",
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"volume": 119.87519791486655,
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"formula_full": "Cd1 H4 C4 O4",
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},
{
"id": "jvasp-101949",
"created_at": "2022-09-04T14:37:14.994697Z",
"updated_at": "2022-09-04T14:37:14.994718Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n4.651490 0.115327 1.721861\n2.535370 4.367645 0.020918\n0.227801 -0.140045 6.957904\nCd H C O\n1 4 4 4\ndirect\n0.984160 0.868405 0.279202 Cd\n0.201228 -0.007536 0.587959 H\n0.369553 0.085083 0.740322 H\n0.766017 0.199820 0.967016 H\n0.606545 0.465517 0.816817 H\n0.219117 0.400683 0.540499 C\n0.165959 0.189156 0.685621 C\n0.809380 0.362558 0.871923 C\n0.765492 0.615063 0.019895 C\n0.517807 0.333543 0.409789 O\n0.949209 0.648944 0.553937 O\n0.040800 0.578659 0.016499 O\n0.471976 0.850765 0.142013 O\n",
"nsites": 13,
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"density_atomic": 0.09488196710516118,
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"formula_full": "Cd1 H4 C4 O4",
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},
{
"id": "jvasp-10195",
"created_at": "2022-09-04T14:38:11.656858Z",
"updated_at": "2022-09-04T14:38:11.656886Z",
"structure_string": "Ba3 Sr1 Ta2 O9\n1.0\n3.006069 -5.206665 0.000000\n3.006069 5.206665 -0.000000\n0.000000 -0.000000 7.565966\nBa Sr Ta O\n3 1 2 9\ndirect\n0.333333 0.666667 0.318502 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.681499 Ba\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.836327 Ta\n0.666667 0.333333 0.163673 Ta\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.821340 0.642680 0.302502 O\n0.821340 0.178661 0.302502 O\n0.357321 0.178661 0.302502 O\n0.178661 0.357321 0.697499 O\n0.178661 0.821340 0.697499 O\n0.642680 0.821340 0.697499 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 7.049762379572075,
"density_atomic": 0.06333420118449402,
"volume": 236.83885988085086,
"volume_molar": 9.508513010936005,
"formula_full": "Ba3 Sr1 Ta2 O9",
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"formula_anonymous": "AB2C3D9",
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"spacegroup": 164
},
{
"id": "jvasp-101950",
"created_at": "2022-09-04T14:36:45.429767Z",
"updated_at": "2022-09-04T14:36:45.429787Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.681206 -0.157900 -0.354383\n-0.679706 4.499800 -0.854856\n0.192222 -0.371789 7.350947\nCd H C O\n1 4 4 4\ndirect\n0.197647 0.264877 0.269879 Cd\n0.034572 0.030379 0.824683 H\n0.604614 0.049966 0.720683 H\n0.790784 0.479835 0.819058 H\n0.360830 0.499399 0.715046 H\n0.907966 0.797360 0.535477 C\n0.791040 0.892794 0.730965 C\n0.604338 0.636985 0.808778 C\n0.487372 0.732349 0.004260 C\n0.137380 0.989446 0.484979 O\n0.782983 0.525185 0.432911 O\n0.612316 0.004508 0.106870 O\n0.257989 0.540195 0.054710 O\n",
"nsites": 13,
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],
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"density": 3.1603892083098772,
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"formula_full": "Cd1 H4 C4 O4",
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},
{
"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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],
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"volume": 138.55978599640005,
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"formula_full": "Cd1 H6 C5 O4",
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},
{
"id": "jvasp-101952",
"created_at": "2022-09-04T14:36:47.479361Z",
"updated_at": "2022-09-04T14:36:47.479370Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n4.063340 -0.115967 -0.278640\n-0.996942 4.200739 -0.387402\n-0.030213 -0.013224 8.234216\nCd H C O\n1 6 5 4\ndirect\n0.791678 0.342719 0.244145 Cd\n0.451789 0.748284 0.552066 H\n0.499068 0.118989 0.670422 H\n0.864760 0.549783 0.630671 H\n-0.000784 0.381169 0.879584 H\n0.909473 0.902369 0.763250 H\n0.403910 0.482686 0.807545 H\n0.153567 0.024710 0.453976 C\n0.311302 0.914167 0.601911 C\n0.051815 0.740718 0.710319 C\n0.197546 0.582941 0.848475 C\n0.341368 0.792585 0.007947 C\n0.864349 0.863757 0.382844 O\n0.305685 0.288653 0.401567 O\n0.557073 0.064413 0.002620 O\n0.256676 0.687686 0.142164 O\n",
"nsites": 16,
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],
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"formula_full": "Cd1 H6 C5 O4",
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},
{
"id": "jvasp-101953",
"created_at": "2022-09-04T14:36:48.809484Z",
"updated_at": "2022-09-04T14:36:48.809505Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n3.680895 0.011926 0.568592\n0.566254 4.596899 0.294179\n0.002448 0.189200 8.484860\nCd H C O\n1 6 5 4\ndirect\n0.684764 0.664970 0.205333 Cd\n0.173531 0.014901 0.471935 H\n0.540662 0.169811 0.520400 H\n0.309984 0.849813 0.741458 H\n0.445478 0.312671 0.847460 H\n0.854853 0.000652 0.737237 H\n0.982277 0.460050 0.848848 H\n0.050632 0.460922 0.498881 C\n0.244125 0.170576 0.550722 C\n0.136159 0.056566 0.723211 C\n0.165675 0.255197 0.856421 C\n0.064603 0.088537 0.014072 C\n0.156527 0.560128 0.348686 O\n0.785507 0.588499 0.581496 O\n0.800596 0.189736 0.118112 O\n0.218967 0.826042 0.035773 O\n",
"nsites": 16,
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],
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}
]
}