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{
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"structure_string": "Ba2 Nd1 Co1 Cu2 O7\n1.0\n3.920597 -0.000000 0.000000\n0.000000 3.929439 0.000000\n0.000000 -0.000000 11.780760\nBa Nd Co Cu O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.184615 Ba\n0.500000 0.500000 0.815385 Ba\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.357588 Cu\n0.000000 0.000000 0.642412 Cu\n0.500000 0.000000 0.369511 O\n0.500000 0.000000 0.630490 O\n0.000000 0.000000 0.150955 O\n0.000000 0.000000 0.849045 O\n-0.000000 0.500000 0.370529 O\n-0.000000 0.500000 0.629471 O\n-0.000000 0.500000 -0.000000 O\n",
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{
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"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n0.000000 4.842615 0.003450\n7.642579 0.000000 0.000000\n0.000000 -0.031377 -9.706487\nCa Si B H O\n4 4 4 4 20\ndirect\n0.991979 0.393731 0.836442 Ca\n0.008019 0.893731 0.663558 Ca\n0.008019 0.606269 0.163558 Ca\n0.991980 0.106269 0.336442 Ca\n0.529260 0.732421 0.915934 Si\n0.470738 0.232421 0.584066 Si\n0.470738 0.267579 0.084066 Si\n0.529261 0.767579 0.415934 Si\n0.428421 0.911365 0.159023 B\n0.571578 0.411365 0.340977 B\n0.571577 0.088635 0.840977 B\n0.428421 0.588635 0.659023 B\n0.810012 0.535144 0.577359 H\n0.189986 0.035144 0.922642 H\n0.810013 0.964856 0.077359 H\n0.189986 0.464856 0.422641 H\n0.678301 0.335258 0.211208 O\n0.261009 0.413738 0.336691 O\n0.738989 0.913738 0.163309 O\n0.687375 0.588991 0.354287 O\n0.312623 0.088991 0.145713 O\n0.312623 0.411009 0.645713 O\n0.687375 0.911009 0.854287 O\n0.321698 0.835258 0.288792 O\n0.678301 0.164742 0.711208 O\n0.241713 0.095458 0.535989 O\n0.325913 0.697575 0.542354 O\n0.674085 0.197575 0.957646 O\n0.674086 0.302425 0.457646 O\n0.325913 0.802425 0.042354 O\n0.758285 0.904542 0.464011 O\n0.241713 0.404542 0.035989 O\n0.261009 0.086262 0.836691 O\n0.758285 0.595458 0.964012 O\n0.321697 0.664742 0.788792 O\n0.738989 0.586262 0.663309 O\n",
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{
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"structure_string": "Sr4 Li1 Cu1 C2 O10\n1.0\n0.000000 5.543269 -0.000000\n2.771634 -2.771634 7.347557\n5.543269 0.000000 0.000000\nSr Li Cu C O\n4 1 1 2 10\ndirect\n0.114130 0.228260 0.385870 Sr\n0.385871 0.771740 0.114129 Sr\n0.614130 0.228260 0.885870 Sr\n0.885871 0.771740 0.614129 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Cu\n0.763147 0.526291 0.236854 C\n0.236855 0.473709 0.763146 C\n0.424175 0.559605 0.575826 O\n0.732619 0.993215 0.739401 O\n0.267383 0.006785 0.732618 O\n0.864569 0.440395 0.424174 O\n0.739402 0.006785 0.260598 O\n0.575827 0.440395 0.135431 O\n0.260599 0.993215 0.267382 O\n0.148363 0.296726 0.851637 O\n0.851638 0.703274 0.148362 O\n0.135432 0.559605 0.864568 O\n",
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{
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"structure_string": "Ba2 Na4 V4 Cu2 O16\n1.0\n5.495596 0.002112 0.277354\n2.465290 4.911612 0.277354\n-0.018583 -0.011470 14.070090\nBa Na V Cu O\n2 4 4 2 16\ndirect\n0.873361 0.126640 0.250000 Ba\n0.126641 0.873359 0.750000 Ba\n0.259649 0.418955 0.088142 Na\n0.740353 0.581045 0.911856 Na\n0.581046 0.740349 0.411857 Na\n0.418955 0.259648 0.588142 Na\n0.232858 0.409603 0.371650 V\n0.409604 0.232856 0.871649 V\n0.590396 0.767143 0.128349 V\n0.767142 0.590396 0.628350 V\n0.000000 -0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.534981 0.201638 0.423054 O\n0.798362 0.465018 0.076945 O\n0.138903 0.757245 0.392266 O\n0.352743 0.277753 0.752321 O\n0.722247 0.647256 0.747680 O\n0.647257 0.722246 0.247680 O\n0.277753 0.352743 0.252320 O\n0.308786 0.989899 0.917277 O\n0.010100 0.691215 0.582723 O\n0.691215 0.010099 0.082723 O\n0.989902 0.308785 0.417277 O\n0.757247 0.138901 0.892265 O\n0.861100 0.242754 0.607734 O\n0.242754 0.861098 0.107733 O\n0.465019 0.798361 0.576944 O\n0.201638 0.534981 0.923055 O\n",
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"structure_string": "Sc1 Cr2 Ag1 H4 O10\n1.0\n5.625996 0.004415 -0.028131\n-2.801138 4.921249 -2.130177\n-0.012009 -0.034161 7.322993\nSc Cr Ag H O\n1 2 1 4 10\ndirect\n0.000000 0.000000 0.000000 Sc\n0.637352 0.236832 0.317728 Cr\n0.362648 0.763167 0.682271 Cr\n-0.000000 0.000000 0.500000 Ag\n0.240293 0.491172 0.955825 H\n0.702637 0.436188 0.800283 H\n0.759707 0.508827 0.044174 H\n0.297363 0.563811 0.199716 H\n0.167464 0.918484 0.742633 O\n0.779266 0.580117 0.938710 O\n0.220734 0.419883 0.061289 O\n0.608466 0.298149 0.548874 O\n0.832536 0.081515 0.257366 O\n0.677765 0.966959 0.828916 O\n0.322235 0.033040 0.171083 O\n0.211288 0.475426 0.712300 O\n0.788712 0.524573 0.287699 O\n0.391534 0.701850 0.451125 O\n",
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"structure_string": "Ba1 Al3 P2 H2 O14\n1.0\n5.344648 3.229111 -3.551498\n-5.344648 3.229111 3.551498\n0.224289 0.000000 7.447078\nBa Al P H O\n1 3 2 2 14\ndirect\n0.000579 -0.000579 0.001257 Ba\n0.000582 0.999417 0.501255 Al\n0.500582 0.999416 0.501249 Al\n0.000583 0.499418 0.501249 Al\n0.276811 0.723188 0.882192 P\n0.724352 0.275647 0.120307 P\n0.326574 0.673425 0.348422 H\n0.674578 0.325422 0.654051 H\n0.024913 0.214846 0.593314 O\n0.785153 0.975087 0.593314 O\n0.688299 0.311701 0.534145 O\n0.312864 0.687135 0.468342 O\n0.882066 0.500345 0.209632 O\n0.499654 0.117933 0.209632 O\n0.134376 0.865623 0.782811 O\n0.119097 0.498491 0.792864 O\n0.866790 0.133210 0.219698 O\n0.976258 0.783986 0.409200 O\n0.655143 0.344857 0.881554 O\n0.346022 0.653978 0.120947 O\n0.501508 0.880902 0.792864 O\n0.216014 0.023741 0.409200 O\n",
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"structure_string": "Sr2 Cu1 Ag2 S2 O2\n1.0\n3.908766 -0.000000 -0.862319\n-0.190237 3.904135 -0.862319\n0.180428 0.189435 10.107941\nSr Cu Ag S O\n2 1 2 2 2\ndirect\n0.586365 0.586364 0.172728 Sr\n0.413636 0.413634 0.827271 Sr\n0.000000 0.000000 0.000000 Cu\n0.750001 0.249999 0.500000 Ag\n0.250000 0.749999 0.500000 Ag\n0.843899 0.843897 0.687797 S\n0.156101 0.156101 0.312202 S\n0.500001 0.000000 -0.000000 O\n-0.000000 0.499999 -0.000000 O\n",
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{
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"structure_string": "Li2 Mn2 P2 H4 O10\n1.0\n4.777418 0.000000 0.000000\n0.000000 5.616467 0.000000\n0.000000 0.000000 8.215352\nLi Mn P H O\n2 2 2 4 10\ndirect\n0.497629 0.000000 0.568878 Li\n-0.002371 0.500000 0.431122 Li\n0.626747 0.000000 0.979785 Mn\n0.126746 0.500000 0.020214 Mn\n0.188929 0.000000 0.227055 P\n0.688930 0.500000 0.772945 P\n0.665893 0.640292 0.214911 H\n0.165893 0.859708 0.785089 H\n0.165893 0.140292 0.785089 H\n0.665893 0.359708 0.214911 H\n0.833711 0.720935 0.857254 O\n0.238025 0.000000 0.410473 O\n0.875294 0.000000 0.187524 O\n0.292795 0.000000 0.774581 O\n0.333711 0.220935 0.142746 O\n0.833711 0.279066 0.857254 O\n0.792795 0.500000 0.225418 O\n0.738025 0.500000 0.589527 O\n0.375294 0.500000 0.812476 O\n0.333711 0.779066 0.142746 O\n",
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},
{
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"created_at": "2022-09-04T14:35:55.272084Z",
"updated_at": "2022-09-04T14:35:55.272100Z",
"structure_string": "Cu1 H4 Pb2 Cl2 O4\n1.0\n5.892954 0.000000 0.000000\n0.000000 5.892954 0.000000\n0.000000 -0.000000 5.526868\nCu H Pb Cl O\n1 4 2 2 4\ndirect\n0.000000 0.000000 0.031311 Cu\n0.301107 0.698892 0.118695 H\n0.698892 0.301107 0.118695 H\n0.698892 0.698892 0.118695 H\n0.301107 0.301107 0.118695 H\n0.000000 0.500000 0.728294 Pb\n0.500000 0.000000 0.728294 Pb\n0.000000 0.000000 0.492073 Cl\n0.500000 0.500000 0.416904 Cl\n0.235637 0.764363 0.970036 O\n0.764363 0.235637 0.970036 O\n0.764363 0.764363 0.970036 O\n0.235637 0.235637 0.970036 O\n",
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"elements": [
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],
"chemical_system": "Cl-Cu-H-O-Pb",
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"density_atomic": 0.06773266411037826,
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"volume_molar": 8.8910436922815,
"formula_full": "Cu1 H4 Pb2 Cl2 O4",
"formula_reduced": "CuH4Pb2(ClO2)2",
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{
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"updated_at": "2022-09-04T14:35:51.689110Z",
"structure_string": "Sb4 Ru2 C12 O12 F24\n1.0\n8.058036 -0.000000 -0.000000\n-0.000000 8.058036 0.000000\n-0.000000 -0.000000 12.135168\nSb Ru C O F\n4 2 12 12 24\ndirect\n0.000000 0.500000 0.250000 Sb\n0.000000 0.500000 0.750000 Sb\n0.500000 0.000000 0.750000 Sb\n0.500000 0.000000 0.250000 Sb\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.785784 0.869256 0.000000 C\n0.285784 0.630744 0.500000 C\n0.714216 0.369256 0.500000 C\n0.630744 0.714216 0.500000 C\n0.869256 0.214216 0.000000 C\n0.130744 0.785784 0.000000 C\n0.000000 0.000000 0.833919 C\n0.500000 0.500000 0.333919 C\n0.500000 0.500000 0.666081 C\n0.000000 0.000000 0.166081 C\n0.369256 0.285784 0.500000 C\n0.214216 0.130744 0.000000 C\n0.500000 0.500000 0.759600 O\n0.703522 0.834640 0.500000 O\n0.000000 0.000000 0.740400 O\n0.000000 0.000000 0.259600 O\n0.500000 0.500000 0.240400 O\n0.296479 0.165360 0.500000 O\n0.165360 0.703522 0.500000 O\n0.834640 0.296479 0.500000 O\n0.203521 0.665361 0.000000 O\n0.796479 0.334640 0.000000 O\n0.334640 0.203521 0.000000 O\n0.665361 0.796479 0.000000 O\n0.888177 0.624101 0.863133 F\n0.667908 0.832093 0.250000 F\n0.332093 0.167908 0.250000 F\n0.611824 0.124101 0.636867 F\n0.388177 0.875900 0.636867 F\n0.624101 0.111824 0.863133 F\n0.124101 0.388177 0.636867 F\n0.875900 0.611824 0.636867 F\n0.111824 0.375900 0.863133 F\n0.888177 0.624101 0.136867 F\n0.832093 0.332093 0.250000 F\n0.611824 0.124101 0.363133 F\n0.375900 0.888177 0.136867 F\n0.875900 0.611824 0.363133 F\n0.124101 0.388177 0.363133 F\n0.111824 0.375900 0.136867 F\n0.624101 0.111824 0.136867 F\n0.667908 0.832093 0.750000 F\n0.167908 0.667908 0.750000 F\n0.388177 0.875900 0.363133 F\n0.167908 0.667908 0.250000 F\n0.332093 0.167908 0.750000 F\n0.375900 0.888177 0.863133 F\n0.832093 0.332093 0.750000 F\n",
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}