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{
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{
"id": "mp-676278",
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"structure_string": "Ca4 Si2 O8\n1.0\n6.448805 2.683433 0.000000\n-6.448805 2.683433 0.000000\n0.000000 0.138344 5.574859\nCa Si O\n4 2 8\ndirect\n0.118594 0.987515 0.929698 Ca\n0.252337 0.781668 0.424088 Ca\n0.781668 0.252337 0.924088 Ca\n0.987515 0.118594 0.429698 Ca\n0.364004 0.625266 0.923036 Si\n0.625266 0.364004 0.423036 Si\n0.172504 0.346056 0.769898 O\n0.685479 0.860776 0.847526 O\n0.221608 0.739437 0.856438 O\n0.297582 0.547163 0.209316 O\n0.739437 0.221608 0.356438 O\n0.346056 0.172504 0.269898 O\n0.547163 0.297582 0.709316 O\n0.860776 0.685479 0.347526 O\n",
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{
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"structure_string": "La4 Th2 Ta2 Cl6 O12\n1.0\n5.483680 0.000000 0.000000\n0.000000 9.404334 0.000000\n0.000000 4.638791 8.216528\nLa Th Ta Cl O\n4 2 2 6 12\ndirect\n0.000000 0.321516 0.083241 La\n0.500000 0.407712 0.689536 La\n0.500000 0.908368 0.405763 La\n0.500000 0.682740 0.911236 La\n0.000000 0.585038 0.325736 Th\n0.000000 0.083467 0.586050 Th\n0.500000 0.334979 0.333006 Ta\n0.000000 0.666527 0.665661 Ta\n0.000000 0.946340 0.238526 Cl\n0.000000 0.812484 0.951972 Cl\n0.000000 0.234635 0.807428 Cl\n0.500000 0.053486 0.756215 Cl\n0.500000 0.189007 0.054164 Cl\n0.500000 0.758519 0.190968 Cl\n0.231354 0.634961 0.517282 O\n0.230851 0.847546 0.634097 O\n0.236061 0.523917 0.837993 O\n0.740853 0.365691 0.477147 O\n0.737929 0.155747 0.370426 O\n0.739018 0.479729 0.163304 O\n0.259147 0.365691 0.477147 O\n0.262071 0.155747 0.370426 O\n0.260982 0.479729 0.163304 O\n0.768646 0.634961 0.517282 O\n0.769149 0.847546 0.634097 O\n0.763939 0.523917 0.837993 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 7.000291360333264,
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"volume": 423.729292688256,
"volume_molar": 9.81445171039968,
"formula_full": "La4 Th2 Ta2 Cl6 O12",
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"spacegroup": 6
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{
"id": "mp-22909",
"created_at": "2022-09-04T14:45:57.545575Z",
"structure_string": "Zn2 Cl4\n1.0\n-2.824064 2.824064 5.150436\n2.824064 -2.824064 5.150436\n2.824064 2.824064 -5.150436\nZn Cl\n2 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 Zn\n0.375000 0.352427 0.477427 Cl\n0.647573 0.125000 0.022573 Cl\n0.102427 0.625000 0.977427 Cl\n0.875000 0.897573 0.522573 Cl\n",
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"formula_full": "Zn2 Cl4",
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"spacegroup": 122
},
{
"id": "mp-601226",
"created_at": "2022-09-04T14:39:44.136825Z",
"structure_string": "Ba4 H8 C8 O16\n1.0\n6.947186 0.000000 0.000000\n0.000000 7.743995 0.000000\n0.000000 0.000000 10.349645\nBa H C O\n4 8 8 16\ndirect\n0.375883 0.591058 0.116670 Ba\n0.624117 0.091058 0.383330 Ba\n0.124117 0.408942 0.616670 Ba\n0.875883 0.908942 0.883330 Ba\n0.217146 0.248412 0.000870 H\n0.402764 0.961359 0.733372 H\n0.597236 0.461359 0.766628 H\n0.782854 0.748412 0.499130 H\n0.282854 0.751588 0.500870 H\n0.902764 0.538641 0.266628 H\n0.717146 0.251588 0.999130 H\n0.097236 0.038641 0.233372 H\n0.968573 0.409386 0.284061 C\n0.145473 0.314632 0.919296 C\n0.354527 0.685368 0.419296 C\n0.645473 0.185368 0.080704 C\n0.531427 0.590614 0.784061 C\n0.468573 0.090614 0.715939 C\n0.854527 0.814632 0.580704 C\n0.031427 0.909386 0.215939 C\n0.910995 0.328109 0.385965 O\n0.045615 0.220705 0.842972 O\n0.089005 0.828109 0.114035 O\n0.829065 0.975666 0.593759 O\n0.545615 0.279295 0.157028 O\n0.092965 0.356984 0.205229 O\n0.954385 0.720705 0.657028 O\n0.907035 0.856984 0.294771 O\n0.170935 0.475666 0.906241 O\n0.454385 0.779295 0.342972 O\n0.410995 0.171891 0.614035 O\n0.407035 0.643016 0.705229 O\n0.329065 0.524334 0.406241 O\n0.589005 0.671891 0.885965 O\n0.670935 0.024334 0.093759 O\n0.592965 0.143016 0.794771 O\n",
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"formula_full": "Ba4 H8 C8 O16",
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"energy": -249.93509155,
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"spacegroup": 19
},
{
"id": "mp-3756",
"created_at": "2022-09-04T14:41:24.818644Z",
"structure_string": "Sm2 Ta2 O8\n1.0\n5.641827 3.576983 0.000000\n-5.641827 3.576983 0.000000\n0.000000 3.329522 3.926673\nSm Ta O\n2 2 8\ndirect\n0.631480 0.368520 0.250000 Sm\n0.368520 0.631480 0.750000 Sm\n0.100198 0.899802 0.250000 Ta\n0.899802 0.100198 0.750000 Ta\n0.271729 0.208191 0.795290 O\n0.791809 0.728271 0.704710 O\n0.728271 0.791809 0.204710 O\n0.208191 0.271729 0.295290 O\n0.054448 0.640459 0.158876 O\n0.359541 0.945552 0.341124 O\n0.945552 0.359541 0.841124 O\n0.640459 0.054448 0.658876 O\n",
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"volume": 158.48617094000738,
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{
"id": "mp-1208627",
"created_at": "2022-09-04T14:41:06.303115Z",
"structure_string": "Sr1 Ho2 Al2 O7\n1.0\n-1.861640 1.861640 9.765323\n1.861640 -1.861640 9.765323\n1.861640 1.861640 -9.765323\nSr Ho Al O\n1 2 2 7\ndirect\n0.500000 0.500000 0.000000 Sr\n0.317803 0.317803 0.000000 Ho\n0.682197 0.682197 0.000000 Ho\n0.097541 0.097541 0.000000 Al\n0.902459 0.902459 0.000000 Al\n0.606803 0.106803 0.500000 O\n0.393197 0.893197 0.500000 O\n0.106803 0.606803 0.500000 O\n0.893197 0.393197 0.500000 O\n0.000000 0.000000 0.000000 O\n0.205573 0.205573 0.000000 O\n0.794427 0.794427 0.000000 O\n",
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{
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{
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{
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