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{
"id": "mp-1047421",
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"structure_string": "Ba1 Ti4 O8\n1.0\n2.892531 -5.010011 0.000000\n2.892531 5.010011 0.000000\n0.000000 0.000000 7.958697\nBa Ti O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.765218 Ti\n0.666667 0.333333 0.765218 Ti\n0.333333 0.666667 0.234782 Ti\n0.666667 0.333333 0.234782 Ti\n0.368134 0.368134 0.722897 O\n0.631866 0.000000 0.722897 O\n0.000000 0.631866 0.722897 O\n0.631866 0.631866 0.277103 O\n0.000000 0.368134 0.277103 O\n0.368134 0.000000 0.277103 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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{
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"formula_full": "Sr20 Fe10 Mo10 O60",
"formula_reduced": "Sr2FeMoO6",
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"energy": -776.89342202,
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"spacegroup": 3
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{
"id": "mp-1209380",
"created_at": "2022-09-04T14:40:33.429087Z",
"structure_string": "Rb6 Fe2 Cl10\n1.0\n8.985798 0.000000 0.000000\n0.000000 8.985798 0.000000\n-4.492899 -4.492899 7.331965\nRb Fe Cl\n6 2 10\ndirect\n0.250000 0.250000 0.500000 Rb\n0.750000 0.750000 0.500000 Rb\n0.667693 0.167693 0.000000 Rb\n0.332307 0.832307 0.000000 Rb\n0.832307 0.667693 0.000000 Rb\n0.167693 0.332307 0.000000 Rb\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.295844 0.795844 0.307319 Cl\n0.704156 0.204156 0.692681 Cl\n0.011475 0.511475 0.307319 Cl\n0.511475 0.295844 0.307319 Cl\n0.204156 0.988525 0.692681 Cl\n0.988525 0.488525 0.692681 Cl\n0.488525 0.704156 0.692681 Cl\n0.795844 0.011475 0.307319 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n",
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"elements": [
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"density": 2.746059808293991,
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"volume": 592.0163296291677,
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"formula_full": "Rb6 Fe2 Cl10",
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{
"id": "mp-1217327",
"created_at": "2022-09-04T14:40:29.257930Z",
"structure_string": "Th1 Mn2 Ni3\n1.0\n2.533667 -4.388439 0.000000\n2.533667 4.388439 0.000000\n0.000000 0.000000 3.984774\nTh Mn Ni\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.666667 0.333333 0.000000 Mn\n0.333333 0.666667 0.000000 Mn\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n",
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{
"id": "mp-1095479",
"created_at": "2022-09-04T14:40:33.452552Z",
"structure_string": "Gd4 S8\n1.0\n3.944686 0.000000 0.000000\n0.000000 7.886293 0.000000\n0.000000 0.009340 7.994134\nGd S\n4 8\ndirect\n0.285495 0.370677 0.275853 Gd\n0.785495 0.129323 0.724147 Gd\n0.714505 0.629323 0.724147 Gd\n0.214505 0.870677 0.275853 Gd\n0.837976 0.389840 0.002749 S\n0.337976 0.110160 0.997251 S\n0.162024 0.610160 0.997251 S\n0.662024 0.889840 0.002749 S\n0.260529 0.374855 0.632566 S\n0.760529 0.125145 0.367434 S\n0.739471 0.625145 0.367434 S\n0.239471 0.874855 0.632566 S\n",
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{
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{
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"structure_string": "Fe4 P8 C4 O32\n1.0\n8.471674 0.000000 0.000000\n-1.009035 9.761774 0.000000\n-0.603767 -4.364595 9.743808\nFe P C O\n4 8 4 32\ndirect\n0.243575 0.866392 0.398474 Fe\n0.756425 0.133608 0.601526 Fe\n0.273652 0.909512 0.899536 Fe\n0.726348 0.090488 0.100464 Fe\n0.989432 0.657627 0.282844 P\n0.010568 0.342373 0.717156 P\n0.086214 0.985494 0.178650 P\n0.913786 0.014506 0.821349 P\n0.591252 0.992223 0.311989 P\n0.408748 0.007777 0.688011 P\n0.588611 0.304448 0.267691 P\n0.411389 0.695552 0.732309 P\n0.979668 0.781777 0.062073 C\n0.020332 0.218223 0.937927 C\n0.409675 0.796738 0.614254 C\n0.590325 0.203262 0.385746 C\n0.570550 0.087167 0.682445 O\n0.429450 0.912833 0.317555 O\n0.120001 0.987797 0.317991 O\n0.879999 0.012203 0.682009 O\n0.522969 0.179391 0.121954 O\n0.477031 0.820609 0.878046 O\n0.223241 0.967838 0.090566 O\n0.776759 0.032162 0.909434 O\n0.959061 0.070378 0.156155 O\n0.040939 0.929622 0.843845 O\n0.929156 0.679344 0.965629 O\n0.070844 0.320656 0.034371 O\n0.636916 0.265915 0.510027 O\n0.363084 0.734085 0.489973 O\n0.641688 0.942593 0.166166 O\n0.358312 0.057407 0.833834 O\n0.277731 0.015234 0.585803 O\n0.722269 0.984766 0.414197 O\n0.847643 0.561258 0.195267 O\n0.152357 0.438742 0.804733 O\n0.226717 0.708133 0.742154 O\n0.773283 0.291867 0.257846 O\n0.149330 0.672619 0.225630 O\n0.850670 0.327381 0.774370 O\n0.006317 0.769820 0.430454 O\n0.993683 0.230180 0.569546 O\n0.472567 0.548706 0.680652 O\n0.527433 0.451294 0.319348 O\n0.505569 0.588395 0.085058 O\n0.494431 0.411605 0.914942 O\n0.732932 0.648865 0.652053 O\n0.267068 0.351135 0.347947 O\n",
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"formula_full": "Fe4 P8 C4 O32",
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{
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