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{
"id": "jvasp-39990",
"created_at": "2022-09-04T14:37:28.386246Z",
"updated_at": "2022-09-04T14:37:28.386266Z",
"structure_string": "Cu2 H12 Br2 N4\n1.0\n-2.430667 0.000024 5.176654\n6.827289 -0.000126 0.152849\n3.413528 6.324428 0.076399\nCu H Br N\n2 12 2 4\ndirect\n-0.000023 -0.000008 -0.000036 Cu\n0.499977 -0.000044 0.000035 Cu\n0.212996 0.825218 0.770508 H\n0.286999 0.404254 0.770503 H\n0.513614 0.860519 0.743481 H\n0.986401 0.396013 0.743481 H\n0.411963 0.092028 0.617617 H\n0.088027 0.290396 0.617571 H\n0.911974 0.709655 0.382381 H\n0.013620 0.604015 0.256503 H\n0.486405 0.139494 0.256532 H\n0.713001 0.595736 0.229485 H\n0.787004 0.174761 0.229504 H\n0.588036 0.907976 0.382428 H\n0.250008 0.365908 0.268183 Br\n0.750001 0.634082 0.731816 Br\n0.098166 0.302485 0.757174 N\n0.598171 0.059662 0.242832 N\n0.901830 0.697532 0.242793 N\n0.401825 0.940322 0.757198 N\n",
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{
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"created_at": "2022-09-04T14:38:05.705514Z",
"updated_at": "2022-09-04T14:38:05.705532Z",
"structure_string": "Rb2 Sr2 Cl6\n1.0\n-6.828583 -0.000000 3.499570\n-4.311036 6.347560 -0.000000\n-6.750524 0.053016 -4.760084\nRb Sr Cl\n2 2 6\ndirect\n0.862058 0.862058 0.413826 Rb\n0.137943 0.137943 0.586172 Rb\n0.656135 0.656135 0.031594 Sr\n0.343864 0.343865 0.968406 Sr\n0.473366 0.703138 0.765462 Cl\n0.058033 0.473367 0.765463 Cl\n0.703138 0.058033 0.765463 Cl\n0.526634 0.296864 0.234535 Cl\n0.296863 0.941966 0.234537 Cl\n0.941967 0.526634 0.234537 Cl\n",
"nsites": 10,
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"formula_full": "Rb2 Sr2 Cl6",
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{
"id": "jvasp-40166",
"created_at": "2022-09-04T14:37:57.934130Z",
"updated_at": "2022-09-04T14:37:57.934161Z",
"structure_string": "K4 P4 Pd4 S16\n1.0\n8.634936 -0.000000 0.000000\n0.000000 8.634936 0.000000\n0.000000 0.000000 10.397816\nK P Pd S\n4 4 4 16\ndirect\n0.000000 0.500000 0.750000 K\n0.500000 0.000000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.000000 0.500000 0.250000 K\n0.749234 0.749234 0.000000 P\n0.250766 0.250766 0.000000 P\n0.249234 0.750767 0.500000 P\n0.750767 0.249234 0.500000 P\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.228838 0.512581 0.500000 S\n0.771162 0.487419 0.500000 S\n0.012581 0.271162 0.000000 S\n0.987419 0.728838 0.000000 S\n0.487419 0.771162 0.500000 S\n0.512581 0.228838 0.500000 S\n0.857219 0.142781 0.653096 S\n0.642781 0.642781 0.153096 S\n0.357219 0.357219 0.846905 S\n0.642781 0.642781 0.846905 S\n0.857219 0.142781 0.346905 S\n0.142781 0.857219 0.346905 S\n0.271162 0.012581 0.000000 S\n0.357219 0.357219 0.153096 S\n0.142781 0.857219 0.653096 S\n0.728838 0.987419 0.000000 S\n",
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"elements": [
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"formula_full": "K4 P4 Pd4 S16",
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{
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"created_at": "2022-09-04T14:35:53.196715Z",
"updated_at": "2022-09-04T14:35:53.196734Z",
"structure_string": "Ca1 S1\n1.0\n3.480036 -0.000000 2.009200\n1.160012 3.281010 2.009200\n0.000000 0.000000 4.018400\nCa S\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 S\n",
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{
"id": "jvasp-29727",
"created_at": "2022-09-04T14:37:56.881482Z",
"updated_at": "2022-09-04T14:37:56.881507Z",
"structure_string": "Fe2 P2 H10 C2 O8\n1.0\n4.648983 -0.029304 -0.000177\n-0.034807 5.481228 0.000302\n-0.000540 0.000805 8.379631\nFe P H C O\n2 2 10 2 8\ndirect\n0.749477 0.506896 0.012013 Fe\n0.249478 0.006899 0.987996 Fe\n0.667586 0.005285 0.193083 P\n0.167487 0.505359 0.806922 P\n0.182522 0.622026 0.183939 H\n0.157785 0.663812 0.539475 H\n0.659170 0.162704 0.460835 H\n0.336350 -0.003533 0.410457 H\n0.600831 0.841658 0.795843 H\n0.161948 0.337311 0.543327 H\n0.682482 0.122008 0.816052 H\n0.836138 0.495802 0.589592 H\n0.101060 0.341632 0.204099 H\n0.661091 0.836179 0.456350 H\n0.571932 0.000086 0.400357 C\n0.071715 0.500480 0.599653 C\n0.518375 0.007322 0.799324 O\n0.521769 0.230831 0.110910 O\n0.018492 0.507256 0.200658 O\n0.021723 0.730852 0.889124 O\n0.018235 0.278023 0.889966 O\n0.494677 0.511599 0.818580 O\n0.994772 0.011525 0.181424 O\n0.518294 0.778011 0.110016 O\n",
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"formula_full": "Fe2 P2 H10 C2 O8",
"formula_reduced": "FePH5CO4",
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"spacegroup": 7
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{
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"created_at": "2022-09-04T14:38:43.709049Z",
"updated_at": "2022-09-04T14:38:43.709079Z",
"structure_string": "Na1 Sn1 Cl3\n1.0\n3.717042 2.146035 3.295729\n-3.717042 2.146035 3.295729\n0.000000 -4.292071 3.295729\nNa Sn Cl\n1 1 3\ndirect\n0.876081 0.876081 0.876078 Na\n0.517734 0.517734 0.517733 Sn\n0.837876 0.837876 0.370195 Cl\n0.837875 0.370197 0.837874 Cl\n0.370197 0.837875 0.837874 Cl\n",
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{
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"created_at": "2022-09-04T14:36:02.911053Z",
"updated_at": "2022-09-04T14:36:02.911077Z",
"structure_string": "Zn2 H8 C4 O12\n1.0\n5.209607 -0.000000 1.793026\n2.559194 5.625834 1.029031\n0.075055 0.023285 8.246655\nZn H C O\n2 8 4 12\ndirect\n0.435761 0.749999 0.750000 Zn\n0.564239 0.250000 0.250000 Zn\n0.180377 0.190408 0.641564 H\n0.647772 0.311516 0.650719 H\n0.110008 0.188483 0.849281 H\n0.352228 0.688483 0.349281 H\n0.819623 0.809591 0.358436 H\n0.487648 0.690408 0.141564 H\n0.889992 0.811516 0.150719 H\n0.512351 0.309591 0.858436 H\n0.116993 0.248128 0.149717 C\n0.985163 0.748127 0.649717 C\n0.883007 0.751870 0.850283 C\n0.014836 0.251871 0.350283 C\n0.818767 0.746092 0.575962 O\n0.049377 0.752578 0.925191 O\n0.359176 0.246093 0.075962 O\n0.227148 0.747419 0.574809 O\n0.640823 0.753905 0.924038 O\n0.772852 0.252579 0.425191 O\n0.374660 0.625121 0.240082 O\n0.739863 0.874878 0.259918 O\n0.260136 0.125121 0.740082 O\n0.950623 0.247420 0.074809 O\n0.181232 0.253906 0.424038 O\n0.625340 0.374878 0.759918 O\n",
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"formula_full": "Zn2 H8 C4 O12",
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{
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"structure_string": "K2 Li1 Nd1 Cl6\n1.0\n6.367488 -0.000000 3.676271\n2.122496 6.003325 3.676271\n-0.000000 -0.000000 7.352541\nK Li Nd Cl\n2 1 1 6\ndirect\n0.750001 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.740221 0.259779 0.259779 Cl\n0.259780 0.259779 0.740220 Cl\n0.259780 0.740220 0.740220 Cl\n0.259780 0.740220 0.259779 Cl\n0.740221 0.259779 0.740220 Cl\n0.740221 0.740220 0.259779 Cl\n",
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"structure_string": "Ca4 P2 O1\n1.0\n4.319117 0.000000 -1.232562\n-0.351741 4.304771 -1.232562\n-0.009044 -0.009813 8.152067\nCa P O\n4 2 1\ndirect\n0.826773 0.826772 0.653545 Ca\n0.173228 0.173228 0.346456 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.636307 0.636307 0.272615 P\n0.363694 0.363694 0.727386 P\n0.000000 0.000000 0.000000 O\n",
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"structure_string": "Ba1 Na1 Cr1\n1.0\n0.000000 4.071293 4.071293\n4.071293 0.000000 4.071293\n4.071293 4.071293 0.000000\nBa Na Cr\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n",
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{
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"updated_at": "2022-09-04T14:35:53.603311Z",
"structure_string": "K8 Ti2 O8\n1.0\n4.873719 4.952779 0.000000\n-4.873719 4.952779 0.000000\n0.000000 -0.000000 7.061634\nK Ti O\n8 2 8\ndirect\n0.164668 0.835332 0.500000 K\n0.164668 0.835332 0.000000 K\n0.540901 0.853862 0.250000 K\n0.146139 0.459100 0.750000 K\n0.459100 0.146139 0.750000 K\n0.853862 0.540901 0.250000 K\n0.835332 0.164668 0.000000 K\n0.835332 0.164668 0.500000 K\n0.681157 0.681157 0.750000 Ti\n0.318843 0.318843 0.250000 Ti\n0.257390 0.578465 0.250000 O\n0.421535 0.742610 0.750000 O\n0.208415 0.208415 0.036570 O\n0.208415 0.208415 0.463430 O\n0.791585 0.791585 0.963429 O\n0.791585 0.791585 0.536570 O\n0.742610 0.421535 0.750000 O\n0.578465 0.257390 0.250000 O\n",
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"formula_full": "K8 Ti2 O8",
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]
}