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{
"id": "mp-3476",
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"structure_string": "P16 Pb8 O48\n1.0\n8.138807 0.000000 0.000000\n0.000000 7.419689 0.000000\n0.000000 0.328600 17.722052\nP Pb O\n16 8 48\ndirect\n0.785518 0.750339 0.589556 P\n0.285518 0.249661 0.910444 P\n0.214482 0.249661 0.410444 P\n0.714482 0.750339 0.089556 P\n0.800932 0.362208 0.541724 P\n0.300932 0.637792 0.958276 P\n0.199068 0.637792 0.458276 P\n0.699068 0.362208 0.041724 P\n0.517914 0.263508 0.643481 P\n0.017914 0.736492 0.856519 P\n0.482086 0.736492 0.356519 P\n0.982086 0.263508 0.143481 P\n0.985102 0.869797 0.191492 P\n0.485102 0.130203 0.308508 P\n0.014898 0.130203 0.808508 P\n0.514898 0.869797 0.691492 P\n0.141694 0.517203 0.674285 Pb\n0.641694 0.482797 0.825715 Pb\n0.858306 0.482797 0.325715 Pb\n0.358306 0.517203 0.174285 Pb\n0.124657 0.024714 0.601915 Pb\n0.624656 0.975286 0.898085 Pb\n0.875343 0.975286 0.398085 Pb\n0.375343 0.024714 0.101915 Pb\n0.589798 0.798201 0.763471 O\n0.089798 0.201799 0.736529 O\n0.410202 0.201799 0.236529 O\n0.910202 0.798201 0.263471 O\n0.333221 0.847518 0.679246 O\n0.833221 0.152482 0.820754 O\n0.666779 0.152482 0.320754 O\n0.166779 0.847518 0.179246 O\n0.930357 0.079591 0.186891 O\n0.430357 0.920409 0.313109 O\n0.069643 0.920409 0.813109 O\n0.569643 0.079591 0.686891 O\n0.601360 0.788029 0.617829 O\n0.101360 0.211971 0.882171 O\n0.398640 0.211971 0.382171 O\n0.898640 0.788029 0.117829 O\n0.156277 0.251998 0.114656 O\n0.656277 0.748002 0.385344 O\n0.400049 0.282973 0.844695 O\n0.343723 0.251998 0.614656 O\n0.940202 0.417932 0.193242 O\n0.440202 0.582068 0.306758 O\n0.059798 0.582068 0.806758 O\n0.559798 0.417932 0.693242 O\n0.864845 0.262759 0.070052 O\n0.364845 0.737241 0.429948 O\n0.135155 0.737241 0.929948 O\n0.635155 0.262759 0.570052 O\n0.900049 0.717027 0.655305 O\n0.665770 0.900765 0.035559 O\n0.099951 0.282973 0.344695 O\n0.599951 0.717027 0.155305 O\n0.676963 0.310391 0.960968 O\n0.176963 0.689609 0.539032 O\n0.323037 0.689609 0.039032 O\n0.823037 0.310391 0.460968 O\n0.559619 0.327276 0.096564 O\n0.059619 0.672724 0.403436 O\n0.440381 0.672724 0.903436 O\n0.940381 0.327276 0.596564 O\n0.748362 0.572630 0.041690 O\n0.248362 0.427370 0.458310 O\n0.251638 0.427370 0.958310 O\n0.751638 0.572630 0.541690 O\n0.834230 0.900765 0.535559 O\n0.334230 0.099235 0.964441 O\n0.165770 0.099235 0.464441 O\n0.843723 0.748002 0.885344 O\n",
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{
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{
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{
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{
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{
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},
{
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"structure_string": "Mg4 B3 Ir2\n1.0\n2.419240 4.296905 0.000000\n-2.419240 4.296905 0.000000\n0.000000 2.896032 6.251920\nMg B Ir\n4 3 2\ndirect\n0.299780 0.312358 0.842569 Mg\n0.687642 0.700220 0.157431 Mg\n0.293920 0.306646 0.356656 Mg\n0.693354 0.706080 0.643344 Mg\n0.659538 0.340462 0.000000 B\n0.311040 0.688960 0.000000 B\n0.925646 0.074354 0.500000 B\n0.991341 0.032260 0.781649 Ir\n0.967740 0.008659 0.218351 Ir\n",
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"density": 6.567613771969941,
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"formula_full": "Mg4 B3 Ir2",
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{
"id": "mp-738615",
"created_at": "2022-09-04T14:46:21.377721Z",
"structure_string": "Hg4 H12 C4 S4 O12\n1.0\n4.464880 7.364276 0.000000\n-4.464880 7.364276 0.000000\n0.000000 5.068109 7.442736\nHg H C S O\n4 12 4 4 12\ndirect\n0.772170 0.435823 0.684441 Hg\n0.564177 0.227830 0.815559 Hg\n0.227830 0.564177 0.315559 Hg\n0.435823 0.772170 0.184441 Hg\n0.140307 0.769815 0.644492 H\n0.230185 0.859693 0.855508 H\n0.859693 0.230185 0.355508 H\n0.769815 0.140307 0.144492 H\n0.127069 0.539795 0.794430 H\n0.460205 0.872931 0.705570 H\n0.872931 0.460205 0.205570 H\n0.539795 0.127069 0.294430 H\n0.011166 0.728259 0.883171 H\n0.271741 0.988834 0.616829 H\n0.988834 0.271741 0.116829 H\n0.728259 0.011166 0.383171 H\n0.054373 0.688636 0.766741 C\n0.311364 0.945627 0.733259 C\n0.945627 0.311364 0.233259 C\n0.688636 0.054373 0.266741 C\n0.848557 0.738067 0.730921 S\n0.261933 0.151443 0.769079 S\n0.151443 0.261933 0.269079 S\n0.738067 0.848557 0.230921 S\n0.776044 0.939714 0.655243 O\n0.060286 0.223956 0.844757 O\n0.223956 0.060286 0.344757 O\n0.939714 0.776044 0.155243 O\n0.721951 0.647880 0.899373 O\n0.352120 0.278049 0.600627 O\n0.278049 0.352120 0.100627 O\n0.647880 0.721951 0.399373 O\n0.911208 0.648022 0.592433 O\n0.351978 0.088792 0.907567 O\n0.088792 0.351978 0.407567 O\n0.648022 0.911208 0.092433 O\n",
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],
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"volume": 489.44337905838074,
"volume_molar": 8.187491452054457,
"formula_full": "Hg4 H12 C4 S4 O12",
"formula_reduced": "HgH3CSO3",
"formula_anonymous": "ABCD3E3",
"energy": -186.51029598,
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"spacegroup": 15
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{
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"created_at": "2022-09-04T14:46:21.380786Z",
"structure_string": "Cr3 Si6\n1.0\n2.205245 -3.819596 0.000000\n2.205245 3.819596 0.000000\n0.000000 0.000000 6.370762\nCr Si\n3 6\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.166667 Cr\n0.500000 0.500000 0.833333 Cr\n0.166164 0.833836 0.833333 Si\n0.332329 0.166164 0.166667 Si\n0.833836 0.667671 0.500000 Si\n0.833836 0.166164 0.833333 Si\n0.667671 0.833836 0.166667 Si\n0.166164 0.332329 0.500000 Si\n",
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"density": 5.020764901649191,
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"volume": 107.32370393114587,
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"formula_full": "Cr3 Si6",
"formula_reduced": "CrSi2",
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"energy": -64.31864336,
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"spacegroup": 180
},
{
"id": "mp-862462",
"created_at": "2022-09-04T14:46:21.384423Z",
"structure_string": "Li2 Mn1 V4 Ni1 O12\n1.0\n4.630294 5.201911 0.000000\n-4.630294 5.201911 0.000000\n0.000000 2.069329 5.355354\nLi Mn V Ni O\n2 1 4 1 12\ndirect\n0.757312 0.242688 0.500000 Li\n0.240728 0.759272 0.000000 Li\n0.912626 0.087374 0.000000 Mn\n0.796342 0.610395 0.018398 V\n0.602675 0.812507 0.517822 V\n0.389605 0.203658 0.981602 V\n0.187493 0.397325 0.482178 V\n0.086023 0.913977 0.500000 Ni\n0.977527 0.791453 0.895015 O\n0.905869 0.374105 0.071062 O\n0.803524 0.980447 0.402320 O\n0.642230 0.635286 0.814600 O\n0.625895 0.094131 0.928938 O\n0.650372 0.634553 0.310565 O\n0.364714 0.357770 0.185400 O\n0.354796 0.891279 0.592846 O\n0.365447 0.349628 0.689435 O\n0.208547 0.022473 0.104985 O\n0.108721 0.645204 0.407154 O\n0.019553 0.196476 0.597680 O\n",
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"formula_full": "Li2 Mn1 V4 Ni1 O12",
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{
"id": "mp-1198021",
"created_at": "2022-09-04T14:46:21.421109Z",
"structure_string": "Pr12 Fe26 Hg2\n1.0\n8.070798 0.000000 0.000000\n0.000000 8.070798 0.000000\n-4.035399 -4.035399 11.648288\nPr Fe Hg\n12 26 2\ndirect\n0.976737 0.476737 0.628156 Pr\n0.651419 0.151419 0.628156 Pr\n0.151419 0.976737 0.628156 Pr\n0.476737 0.651419 0.628156 Pr\n0.023263 0.523263 0.371844 Pr\n0.348581 0.848581 0.371844 Pr\n0.848581 0.023263 0.371844 Pr\n0.523263 0.348581 0.371844 Pr\n0.605480 0.605480 0.210961 Pr\n0.105480 0.105480 0.210961 Pr\n0.394520 0.394520 0.789039 Pr\n0.894520 0.894520 0.789039 Pr\n0.119733 0.619733 0.882729 Fe\n0.762996 0.262996 0.882729 Fe\n0.262996 0.119733 0.882729 Fe\n0.619733 0.762996 0.882729 Fe\n0.880267 0.380267 0.117271 Fe\n0.237004 0.737004 0.117271 Fe\n0.737004 0.880267 0.117271 Fe\n0.380267 0.237004 0.117271 Fe\n0.710879 0.566557 0.000000 Fe\n0.289121 0.433443 0.000000 Fe\n0.789121 0.066557 0.000000 Fe\n0.210879 0.933443 0.000000 Fe\n0.566557 0.289121 0.000000 Fe\n0.433443 0.710879 0.000000 Fe\n0.066557 0.210879 0.000000 Fe\n0.933443 0.789121 0.000000 Fe\n0.292777 0.792777 0.811985 Fe\n0.519207 0.019207 0.811985 Fe\n0.019207 0.292777 0.811985 Fe\n0.792777 0.519207 0.811985 Fe\n0.707223 0.207223 0.188015 Fe\n0.480793 0.980793 0.188015 Fe\n0.980793 0.707223 0.188015 Fe\n0.207223 0.480793 0.188015 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.250000 0.250000 0.500000 Hg\n0.750000 0.750000 0.500000 Hg\n",
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],
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"density": 7.756269267391183,
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"volume": 758.7436252767958,
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"formula_full": "Pr12 Fe26 Hg2",
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"updated_at": "2021-11-28T01:37:26.931000Z",
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}
]
}