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{
"id": "mp-1221829",
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"structure_string": "Na22 Ca1 Fe6 P12 O48 F6\n1.0\n6.951342 -12.040077 0.000000\n6.951342 12.040077 0.000000\n0.000000 0.000000 6.918483\nNa Ca Fe P O F\n22 1 6 12 48 6\ndirect\n0.059972 0.250870 0.271816 Na\n0.749130 0.809102 0.271816 Na\n0.190898 0.940028 0.271816 Na\n0.938007 0.748521 0.728832 Na\n0.251479 0.189486 0.728832 Na\n0.810514 0.061993 0.728832 Na\n0.333333 0.666667 0.973772 Na\n0.666667 0.333333 0.037720 Na\n0.000000 0.000000 0.500163 Na\n0.871318 0.289883 0.983949 Na\n0.710117 0.581435 0.983949 Na\n0.418565 0.128682 0.983949 Na\n0.126580 0.709162 0.014833 Na\n0.290838 0.417418 0.014833 Na\n0.582582 0.873420 0.014833 Na\n0.333333 0.666667 0.510401 Na\n0.391486 0.897975 0.769279 Na\n0.102025 0.493512 0.769279 Na\n0.506488 0.608514 0.769279 Na\n0.611001 0.109821 0.234846 Na\n0.890179 0.501180 0.234846 Na\n0.498820 0.388999 0.234846 Na\n0.000000 0.000000 0.999467 Ca\n0.584034 0.875754 0.513854 Fe\n0.124246 0.708280 0.513854 Fe\n0.291720 0.415966 0.513854 Fe\n0.421659 0.130510 0.485873 Fe\n0.869490 0.291149 0.485873 Fe\n0.708851 0.578341 0.485873 Fe\n0.806388 0.058908 0.241150 P\n0.941092 0.747480 0.241150 P\n0.252520 0.193612 0.241150 P\n0.194540 0.941801 0.758636 P\n0.058199 0.252738 0.758636 P\n0.747262 0.805460 0.758636 P\n0.626252 0.117027 0.719479 P\n0.882973 0.509225 0.719479 P\n0.490775 0.373748 0.719479 P\n0.373332 0.882549 0.280032 P\n0.117451 0.490783 0.280032 P\n0.509217 0.626668 0.280032 P\n0.870717 0.994888 0.236050 O\n0.005112 0.875829 0.236050 O\n0.124171 0.129283 0.236050 O\n0.129214 0.004810 0.764645 O\n0.995190 0.124403 0.764645 O\n0.875597 0.870786 0.764645 O\n0.865380 0.151638 0.399628 O\n0.848362 0.713741 0.399628 O\n0.286259 0.134620 0.399628 O\n0.135033 0.848655 0.600209 O\n0.151345 0.286378 0.600209 O\n0.713622 0.864967 0.600209 O\n0.554319 0.120034 0.550368 O\n0.879966 0.434285 0.550368 O\n0.565715 0.445681 0.550368 O\n0.442229 0.873229 0.450269 O\n0.126771 0.569001 0.450269 O\n0.430999 0.557771 0.450269 O\n0.804331 0.108153 0.046079 O\n0.891847 0.696178 0.046079 O\n0.303822 0.195669 0.046079 O\n0.196690 0.891522 0.952888 O\n0.108478 0.305168 0.952888 O\n0.694832 0.803310 0.952888 O\n0.587666 0.138331 0.914145 O\n0.861669 0.449335 0.914145 O\n0.550665 0.412334 0.914145 O\n0.411708 0.859837 0.085924 O\n0.140163 0.551871 0.085924 O\n0.448129 0.588292 0.085924 O\n0.614449 0.997598 0.718113 O\n0.002402 0.616852 0.718113 O\n0.383148 0.385551 0.718113 O\n0.385278 0.000622 0.283431 O\n0.999378 0.384655 0.283431 O\n0.615345 0.614722 0.283431 O\n0.750557 0.204674 0.683955 O\n0.795326 0.545883 0.683955 O\n0.454117 0.249443 0.683955 O\n0.249741 0.791842 0.317562 O\n0.208158 0.457899 0.317562 O\n0.542101 0.750259 0.317562 O\n0.680369 0.981979 0.304924 O\n0.018021 0.698390 0.304924 O\n0.301610 0.319631 0.304924 O\n0.319747 0.018962 0.694049 O\n0.981038 0.300785 0.694049 O\n0.699215 0.680253 0.694049 O\n0.483175 0.764782 0.728181 F\n0.235218 0.718393 0.728181 F\n0.281607 0.516825 0.728181 F\n0.510428 0.229710 0.264461 F\n0.770290 0.280718 0.264461 F\n0.719282 0.489572 0.264461 F\n",
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"formula_full": "Na22 Ca1 Fe6 P12 O48 F6",
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"updated_at": "2021-11-28T01:35:22.128000Z",
"spacegroup": 143
},
{
"id": "mp-1202992",
"created_at": "2022-09-04T14:40:25.091489Z",
"structure_string": "Na1 H12 Au1 C4 S4 O12\n1.0\n5.631676 0.000000 0.000000\n2.165078 8.862596 0.000000\n2.693789 2.669233 9.442346\nNa H Au C S O\n1 12 1 4 4 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.345836 0.176242 0.883176 H\n0.654164 0.823758 0.116824 H\n0.258644 0.065372 0.790882 H\n0.741356 0.934628 0.209118 H\n0.555119 0.002410 0.847226 H\n0.444881 0.997590 0.152774 H\n0.706053 0.488417 0.143081 H\n0.293947 0.511583 0.856919 H\n0.663436 0.307750 0.125244 H\n0.336564 0.692250 0.874756 H\n0.573329 0.343311 0.297845 H\n0.426671 0.656689 0.702155 H\n0.000000 0.000000 0.500000 Au\n0.414946 0.102768 0.809593 C\n0.585054 0.897232 0.190407 C\n0.704463 0.363422 0.195436 C\n0.295537 0.636578 0.804564 C\n0.010210 0.280680 0.223398 S\n0.989790 0.719320 0.776602 S\n0.554978 0.221738 0.645695 S\n0.445022 0.778262 0.354305 S\n0.000629 0.101283 0.290454 O\n0.999371 0.898717 0.709546 O\n0.642154 0.112006 0.545536 O\n0.357846 0.887994 0.454464 O\n0.764203 0.274272 0.664893 O\n0.235797 0.725728 0.335107 O\n0.180060 0.292544 0.086667 O\n0.819940 0.707456 0.913333 O\n0.062893 0.347573 0.322197 O\n0.937107 0.652427 0.677803 O\n0.358632 0.340420 0.588249 O\n0.641368 0.659580 0.411751 O\n",
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"formula_full": "Na1 H12 Au1 C4 S4 O12",
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{
"id": "mp-1200478",
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},
{
"id": "mp-1201326",
"created_at": "2022-09-04T14:44:02.026290Z",
"structure_string": "Si8 Te4 H88 Pt2 C32 Cl4\n1.0\n3.442701 12.629466 0.000000\n-3.442701 12.629466 0.000000\n0.000000 1.938567 20.873463\nSi Te H Pt C Cl\n8 4 88 2 32 4\ndirect\n0.392227 0.933073 0.358429 Si\n0.066927 0.607773 0.141571 Si\n0.607773 0.066927 0.641571 Si\n0.933073 0.392227 0.858429 Si\n0.395125 0.755873 0.612892 Si\n0.244127 0.604875 0.887108 Si\n0.604875 0.244127 0.387108 Si\n0.755873 0.395125 0.112892 Si\n0.698842 0.626746 0.494063 Te\n0.373254 0.301158 0.005937 Te\n0.301158 0.373254 0.505937 Te\n0.626746 0.698842 0.994063 Te\n0.321034 0.016473 0.474439 H\n0.983527 0.678966 0.025561 H\n0.678966 0.983527 0.525561 H\n0.016473 0.321034 0.974439 H\n0.491604 0.964422 0.439871 H\n0.035578 0.508396 0.060129 H\n0.508396 0.035578 0.560129 H\n0.964422 0.491604 0.939871 H\n0.680224 0.632517 0.620804 H\n0.367483 0.319776 0.879196 H\n0.319776 0.367483 0.379196 H\n0.632517 0.680224 0.120804 H\n0.460163 0.887976 0.592169 H\n0.112024 0.539837 0.907831 H\n0.539837 0.112024 0.407831 H\n0.887976 0.460163 0.092169 H\n0.580397 0.702592 0.268222 H\n0.297408 0.419603 0.231778 H\n0.419603 0.297408 0.731778 H\n0.702592 0.580397 0.768222 H\n0.667281 0.570466 0.342742 H\n0.429534 0.332719 0.157258 H\n0.332719 0.429534 0.657258 H\n0.570466 0.667281 0.842742 H\n0.742607 0.633106 0.314867 H\n0.366894 0.257393 0.185133 H\n0.257393 0.366894 0.685133 H\n0.633106 0.742607 0.814867 H\n0.433613 0.072849 0.304575 H\n0.927151 0.566387 0.195425 H\n0.566387 0.927151 0.695425 H\n0.072849 0.433613 0.804575 H\n0.181902 0.271358 0.334412 H\n0.728642 0.818098 0.165588 H\n0.818098 0.728642 0.665588 H\n0.271358 0.181902 0.834412 H\n0.262769 0.146269 0.263356 H\n0.853731 0.737231 0.236644 H\n0.737231 0.853731 0.736644 H\n0.146269 0.262769 0.763356 H\n0.134520 0.045686 0.314302 H\n0.954314 0.865480 0.185698 H\n0.865480 0.954314 0.685698 H\n0.045686 0.134520 0.814302 H\n0.051168 0.156270 0.389702 H\n0.843730 0.948832 0.110298 H\n0.948832 0.843730 0.610298 H\n0.156270 0.051168 0.889702 H\n0.230726 0.900756 0.385929 H\n0.099244 0.769274 0.114071 H\n0.769274 0.099244 0.614071 H\n0.900756 0.230726 0.885929 H\n0.656889 0.431122 0.674619 H\n0.568878 0.343111 0.825381 H\n0.343111 0.568878 0.325381 H\n0.431122 0.656889 0.174619 H\n0.668198 0.395450 0.592666 H\n0.604550 0.331802 0.907334 H\n0.331802 0.604550 0.407334 H\n0.395450 0.668198 0.092666 H\n0.476549 0.503388 0.644864 H\n0.496612 0.523451 0.855136 H\n0.523451 0.496612 0.355136 H\n0.503388 0.476549 0.144864 H\n0.129117 0.886935 0.563566 H\n0.113065 0.870883 0.936434 H\n0.870883 0.113065 0.436434 H\n0.886935 0.129117 0.063566 H\n0.302771 0.790792 0.504023 H\n0.209208 0.697229 0.995977 H\n0.697229 0.209208 0.495977 H\n0.790791 0.302771 0.004023 H\n0.116546 0.030592 0.537368 H\n0.969408 0.883454 0.962632 H\n0.883454 0.969408 0.462632 H\n0.030592 0.116546 0.037368 H\n0.145042 0.929312 0.700381 H\n0.070688 0.854958 0.799619 H\n0.854958 0.070688 0.299619 H\n0.929312 0.145042 0.200381 H\n0.140888 0.066731 0.675757 H\n0.933269 0.859112 0.824243 H\n0.859112 0.933269 0.324243 H\n0.066731 0.140888 0.175757 H\n0.333779 0.849049 0.726628 H\n0.150951 0.666221 0.773372 H\n0.666221 0.150951 0.273372 H\n0.849049 0.333779 0.226628 H\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.000000 Pt\n0.453672 0.915387 0.442232 C\n0.084613 0.546328 0.057768 C\n0.546328 0.084613 0.557768 C\n0.915387 0.453672 0.942232 C\n0.551856 0.740002 0.588599 C\n0.259998 0.448144 0.911401 C\n0.448144 0.259998 0.411401 C\n0.740002 0.551856 0.088599 C\n0.617386 0.685875 0.317410 C\n0.314125 0.382614 0.182590 C\n0.382614 0.314125 0.682590 C\n0.685875 0.617386 0.817410 C\n0.308919 0.125146 0.311232 C\n0.874854 0.691081 0.188768 C\n0.691081 0.874854 0.688768 C\n0.125146 0.308919 0.811232 C\n0.182721 0.016423 0.362965 C\n0.983577 0.817279 0.137035 C\n0.817279 0.983577 0.637035 C\n0.016423 0.182721 0.862965 C\n0.565709 0.496958 0.632971 C\n0.503042 0.434291 0.867029 C\n0.434291 0.503042 0.367029 C\n0.496958 0.565709 0.132971 C\n0.220354 0.876613 0.548279 C\n0.123387 0.779646 0.951721 C\n0.779646 0.123387 0.451721 C\n0.876613 0.220354 0.048279 C\n0.240247 0.915031 0.686069 C\n0.084969 0.759753 0.813931 C\n0.759753 0.084969 0.313931 C\n0.915031 0.240247 0.186069 C\n0.902123 0.677653 0.405729 Cl\n0.322347 0.097877 0.094271 Cl\n0.097877 0.322347 0.594271 Cl\n0.677653 0.902123 0.905729 Cl\n",
"nsites": 138,
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"elements": [
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"H",
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],
"chemical_system": "C-Cl-H-Pt-Si-Te",
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"volume": 1815.1344348482057,
"volume_molar": 7.921010916651409,
"formula_full": "Si8 Te4 H88 Pt2 C32 Cl4",
"formula_reduced": "Si4Te2H44Pt(C8Cl)2",
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"energy": -699.74643015,
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},
{
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