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{
"id": "oqmd-1759209",
"created_at": "2022-09-04T16:03:15.589325Z",
"updated_at": "2022-09-04T16:03:15.589343Z",
"structure_string": "Pr4 Ti2 Zn2 O12\n1.0\n5.512968 0.000000 0.000000\n0.000000 5.660343 0.000000\n-5.506726 0.000000 7.844251\nO Pr Ti Zn\n12 4 2 2\ndirect\n0.332857 0.198255 0.047640 O\n0.247497 0.714579 0.051151 O\n0.148425 0.026548 0.241664 O\n0.851575 0.526548 0.258336 O\n0.752503 0.214579 0.448849 O\n0.667143 0.698255 0.452360 O\n0.332857 0.301745 0.547640 O\n0.247497 0.785421 0.551151 O\n0.148425 0.473452 0.741664 O\n0.851575 0.973452 0.758336 O\n0.752503 0.285421 0.948849 O\n0.667143 0.801745 0.952360 O\n0.736107 0.947313 0.249061 Pr\n0.263893 0.447313 0.250939 Pr\n0.736107 0.552687 0.749061 Pr\n0.263893 0.052687 0.750939 Pr\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n",
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{
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"structure_string": "Sn1 H6 Pd2\n1.0\n0.000000 3.277101 3.277101\n3.277101 0.000000 3.277101\n3.277101 3.277101 0.000000\nH Pd Sn\n6 2 1\ndirect\n0.643480 0.356520 0.356520 H\n0.356520 0.643480 0.356520 H\n0.643480 0.643480 0.356520 H\n0.356520 0.356520 0.643480 H\n0.643480 0.356520 0.643480 H\n0.356520 0.643480 0.643480 H\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n0.000000 0.000000 0.000000 Sn\n",
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{
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"created_at": "2022-09-04T16:03:15.584906Z",
"updated_at": "2022-09-04T16:03:15.584931Z",
"structure_string": "Ir2 Cl6\n1.0\n2.908339 1.679130 5.404995\n-2.908339 1.679130 5.404995\n0.000000 -3.358260 5.404995\nCl Ir\n6 2\ndirect\n0.420872 0.750000 0.079128 Cl\n0.920872 0.579128 0.250000 Cl\n0.750000 0.079128 0.420872 Cl\n0.250000 0.920872 0.579128 Cl\n0.079128 0.420872 0.750000 Cl\n0.579128 0.250000 0.920872 Cl\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n",
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"formula_full": "Ir2 Cl6",
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{
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"created_at": "2022-09-04T16:03:15.581220Z",
"updated_at": "2022-09-04T16:03:15.581239Z",
"structure_string": "Cr1 Co2 H6\n1.0\n0.000000 2.936009 2.936009\n2.936009 0.000000 2.936009\n2.936009 2.936009 0.000000\nCo Cr H\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.000000 0.000000 0.000000 Cr\n0.722072 0.277928 0.277928 H\n0.277928 0.722072 0.277928 H\n0.722072 0.722072 0.277928 H\n0.277928 0.277928 0.722072 H\n0.722072 0.277928 0.722072 H\n0.277928 0.722072 0.722072 H\n",
"nsites": 9,
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"formula_full": "Cr1 Co2 H6",
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{
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"created_at": "2022-09-04T16:03:15.578876Z",
"updated_at": "2022-09-04T16:03:15.578904Z",
"structure_string": "Cr1 Cd2 H6\n1.0\n0.000000 3.408141 3.408141\n3.408141 0.000000 3.408141\n3.408141 3.408141 0.000000\nCd Cr H\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.000000 0.000000 0.000000 Cr\n0.753907 0.246093 0.246093 H\n0.246093 0.753907 0.246093 H\n0.753907 0.753907 0.246093 H\n0.246093 0.246093 0.753907 H\n0.753907 0.246093 0.753907 H\n0.246093 0.753907 0.753907 H\n",
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{
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"created_at": "2022-09-04T16:03:15.578704Z",
"updated_at": "2022-09-04T16:03:15.578724Z",
"structure_string": "Cr1 Cu2 I4\n1.0\n-3.021098 3.021098 6.139433\n3.021098 -3.021098 6.139433\n3.021098 3.021098 -6.139433\nCr Cu I\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cu\n0.250000 0.750000 0.500000 Cu\n0.389341 0.875791 0.005829 I\n0.616488 0.610659 0.486450 I\n0.124209 0.130038 0.513550 I\n0.869962 0.383512 0.994171 I\n",
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{
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"created_at": "2022-09-04T16:03:15.577777Z",
"updated_at": "2022-09-04T16:03:15.577792Z",
"structure_string": "Tb4 Yb2 Ni2 O12\n1.0\n5.311779 0.000000 0.000000\n0.000000 5.664371 0.000000\n-5.274071 0.000000 7.670901\nNi O Tb Yb\n2 12 4 2\ndirect\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.766352 0.675847 0.053039 O\n0.898213 0.218127 0.065437 O\n0.343611 0.545810 0.226391 O\n0.656389 0.045810 0.273609 O\n0.101787 0.718127 0.434563 O\n0.233648 0.175847 0.446961 O\n0.766352 0.824153 0.553039 O\n0.898213 0.281873 0.565437 O\n0.343611 0.954190 0.726391 O\n0.656389 0.454190 0.773609 O\n0.101787 0.781873 0.934563 O\n0.233648 0.324153 0.946961 O\n0.768735 0.430113 0.247936 Tb\n0.231265 0.930113 0.252064 Tb\n0.768735 0.069887 0.747936 Tb\n0.231265 0.569887 0.752064 Tb\n0.500000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n",
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{
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"created_at": "2022-09-04T16:03:15.568866Z",
"updated_at": "2022-09-04T16:03:15.568887Z",
"structure_string": "Ti4 Mn2 Ni2 O12\n1.0\n4.901426 0.000000 0.000000\n0.000000 5.193584 0.000000\n-4.845390 0.000000 8.009812\nMn Ni O Ti\n2 2 12 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.263093 0.676601 0.082492 O\n0.425702 0.188379 0.101361 O\n0.915664 0.606680 0.239228 O\n0.084336 0.106680 0.260772 O\n0.574298 0.688379 0.398639 O\n0.736907 0.176601 0.417508 O\n0.263093 0.823399 0.582492 O\n0.425702 0.311621 0.601361 O\n0.915664 0.893320 0.739228 O\n0.084336 0.393320 0.760772 O\n0.574298 0.811621 0.898639 O\n0.736907 0.323399 0.917508 O\n0.270687 0.458750 0.243402 Ti\n0.729313 0.958750 0.256598 Ti\n0.270687 0.041250 0.743402 Ti\n0.729313 0.541250 0.756598 Ti\n",
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{
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"created_at": "2022-09-04T16:03:15.567948Z",
"updated_at": "2022-09-04T16:03:15.567974Z",
"structure_string": "Zn1 Rh2 Se4\n1.0\n-2.731543 2.731543 5.474943\n2.731543 -2.731543 5.474943\n2.731543 2.731543 -5.474943\nRh Se Zn\n2 4 1\ndirect\n0.500000 0.500000 0.000000 Rh\n0.250000 0.750000 0.500000 Rh\n0.409096 0.889362 0.027001 Se\n0.617905 0.590904 0.480266 Se\n0.110638 0.137639 0.519734 Se\n0.862361 0.382095 0.972999 Se\n0.000000 0.000000 0.000000 Zn\n",
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"structure_string": "In2 Ni1 Se4\n1.0\n-2.843136 2.843136 5.826609\n2.843136 -2.843136 5.826609\n2.843136 2.843136 -5.826609\nIn Ni Se\n2 1 4\ndirect\n0.500000 0.500000 0.000000 In\n0.250000 0.750000 0.500000 In\n0.000000 0.000000 0.000000 Ni\n0.383131 0.925250 0.052846 Se\n0.074750 0.127597 0.457882 Se\n0.669715 0.616869 0.542118 Se\n0.872403 0.330285 0.947154 Se\n",
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"structure_string": "Yb2 Ti1 O4\n1.0\n-1.899631 1.899631 5.839865\n1.899631 -1.899631 5.839865\n1.899631 1.899631 -5.839865\nO Ti Yb\n4 1 2\ndirect\n0.168743 0.168743 0.000000 O\n0.831257 0.831257 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 Ti\n0.356440 0.356440 0.000000 Yb\n0.643560 0.643560 0.000000 Yb\n",
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{
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"created_at": "2022-09-04T16:03:15.559690Z",
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"structure_string": "Mn2 Ni2 Ru4 O12\n1.0\n5.133212 0.000000 0.000000\n0.000000 5.269829 0.000000\n-4.896557 0.000000 7.697974\nMn Ni O Ru\n2 2 12 4\ndirect\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.375332 0.323649 0.034394 O\n0.320779 0.821046 0.125136 O\n0.071941 0.388693 0.228874 O\n0.928059 0.888693 0.271126 O\n0.679221 0.321046 0.374864 O\n0.624668 0.823649 0.465606 O\n0.375332 0.176351 0.534394 O\n0.320779 0.678954 0.625136 O\n0.071941 0.111307 0.728874 O\n0.928059 0.611307 0.771126 O\n0.679221 0.178954 0.874864 O\n0.624668 0.676351 0.965606 O\n0.695099 0.559142 0.203808 Ru\n0.304901 0.059142 0.296192 Ru\n0.695099 0.940858 0.703808 Ru\n0.304901 0.440858 0.796192 Ru\n",
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}