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{
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{
"id": "mp-1223558",
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{
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"structure_string": "K10 Te4 Mo12 H36 N2 O72\n1.0\n5.105276 9.645317 0.000000\n-5.105276 9.645317 0.000000\n0.000000 8.990781 19.077943\nK Te Mo H N O\n10 4 12 36 2 72\ndirect\n0.371161 0.901993 0.874813 K\n0.125849 0.629995 0.603561 K\n0.629995 0.125849 0.103561 K\n0.901993 0.371161 0.374813 K\n0.995469 0.796912 0.221109 K\n0.205921 0.008129 0.277929 K\n0.008129 0.205921 0.777929 K\n0.796912 0.995469 0.721109 K\n0.516283 0.606650 0.037371 K\n0.606650 0.516283 0.537371 K\n0.502034 0.997629 0.998195 Te\n0.997629 0.502034 0.498195 Te\n0.998733 0.499652 0.000787 Te\n0.499652 0.998733 0.500787 Te\n0.027432 0.531732 0.829145 Mo\n0.466123 0.976265 0.669824 Mo\n0.976265 0.466123 0.169824 Mo\n0.531732 0.027432 0.329145 Mo\n0.051476 0.732879 0.041885 Mo\n0.265319 0.954040 0.457880 Mo\n0.954040 0.265319 0.957880 Mo\n0.732879 0.051476 0.541885 Mo\n0.064390 0.775644 0.874208 Mo\n0.222872 0.941237 0.625672 Mo\n0.941237 0.222872 0.125672 Mo\n0.775644 0.064390 0.374208 Mo\n0.196816 0.387760 0.281603 H\n0.605422 0.807263 0.218833 H\n0.807263 0.605422 0.718833 H\n0.387760 0.196816 0.781603 H\n0.591997 0.977697 0.875185 H\n0.008690 0.422219 0.621642 H\n0.422219 0.008690 0.121642 H\n0.977697 0.591997 0.375185 H\n0.701577 0.553690 0.874826 H\n0.453112 0.304877 0.622791 H\n0.304877 0.453112 0.122791 H\n0.553690 0.701577 0.374826 H\n0.767000 0.959969 0.974218 H\n0.028662 0.238814 0.523559 H\n0.238814 0.028662 0.023559 H\n0.959969 0.767000 0.474218 H\n0.332880 0.697752 0.203669 H\n0.339089 0.594121 0.331167 H\n0.594121 0.339089 0.831167 H\n0.697752 0.332880 0.703669 H\n0.270782 0.839532 0.144878 H\n0.176940 0.716405 0.355681 H\n0.716405 0.176940 0.855681 H\n0.839532 0.270782 0.644878 H\n0.577735 0.575440 0.845341 H\n0.404970 0.397950 0.676591 H\n0.397950 0.404970 0.176591 H\n0.575440 0.577735 0.345341 H\n0.294624 0.248573 0.943984 H\n0.748803 0.709110 0.555631 H\n0.709110 0.748803 0.055631 H\n0.248573 0.294624 0.443984 H\n0.200333 0.441715 0.338813 H\n0.561495 0.786623 0.163433 H\n0.786623 0.561495 0.663433 H\n0.441715 0.200333 0.838813 H\n0.542713 0.436604 0.245261 N\n0.436604 0.542713 0.745261 N\n0.590544 0.609629 0.877707 O\n0.407494 0.410007 0.628000 O\n0.410007 0.407494 0.128000 O\n0.609629 0.590544 0.377707 O\n0.608613 0.897539 0.918195 O\n0.091207 0.395277 0.579785 O\n0.395277 0.091207 0.079785 O\n0.897539 0.608613 0.418195 O\n0.153610 0.479483 0.298656 O\n0.517859 0.843807 0.200066 O\n0.843807 0.517859 0.700066 O\n0.479483 0.153610 0.798656 O\n0.222032 0.799905 0.848888 O\n0.201286 0.782769 0.648027 O\n0.782769 0.201286 0.148027 O\n0.799905 0.222032 0.348888 O\n0.217319 0.744225 0.013654 O\n0.256908 0.786667 0.487366 O\n0.786667 0.256908 0.987366 O\n0.744225 0.217319 0.513654 O\n0.915277 0.678029 0.770101 O\n0.321735 0.086559 0.730386 O\n0.086559 0.321735 0.230386 O\n0.678029 0.915277 0.270101 O\n0.113526 0.363208 0.935609 O\n0.638395 0.884994 0.564527 O\n0.884994 0.638395 0.064527 O\n0.363208 0.113526 0.435609 O\n0.168272 0.390222 0.782415 O\n0.609782 0.836911 0.715180 O\n0.836911 0.609782 0.215180 O\n0.390222 0.168272 0.282415 O\n0.957633 0.856893 0.959863 O\n0.143520 0.048744 0.539255 O\n0.048744 0.143520 0.039255 O\n0.856893 0.957633 0.459863 O\n0.142680 0.574559 0.969625 O\n0.430696 0.851753 0.529675 O\n0.851753 0.430696 0.029675 O\n0.574559 0.142680 0.469625 O\n0.888886 0.449263 0.882420 O\n0.547643 0.116219 0.615547 O\n0.116219 0.547643 0.115547 O\n0.449263 0.888886 0.382420 O\n0.916203 0.656365 0.919756 O\n0.343875 0.085543 0.579435 O\n0.085543 0.343875 0.079435 O\n0.656365 0.916203 0.419756 O\n0.921156 0.863939 0.095731 O\n0.133833 0.080653 0.403877 O\n0.080653 0.133833 0.903877 O\n0.863939 0.921156 0.595731 O\n0.307525 0.730176 0.158262 O\n0.265336 0.699508 0.316546 O\n0.699508 0.265336 0.816546 O\n0.730176 0.307525 0.658262 O\n0.659848 0.044964 0.983126 O\n0.948343 0.346705 0.510006 O\n0.346705 0.948343 0.010006 O\n0.044964 0.659848 0.483126 O\n0.148606 0.614250 0.826246 O\n0.381836 0.854403 0.675400 O\n0.854403 0.381836 0.175400 O\n0.614250 0.148606 0.326246 O\n0.934635 0.931277 0.824423 O\n0.063785 0.069159 0.675786 O\n0.069159 0.063785 0.175786 O\n0.931277 0.934635 0.324423 O\n0.409019 0.194834 0.935767 O\n0.797627 0.595847 0.559608 O\n0.595847 0.797627 0.059608 O\n0.194834 0.409019 0.435767 O\n",
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"formula_full": "K10 Te4 Mo12 H36 N2 O72",
"formula_reduced": "K5Te2Mo6H18NO36",
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{
"id": "mp-1198829",
"created_at": "2022-09-04T14:40:42.572039Z",
"structure_string": "B4 H28 C8 N16 O4 F16\n1.0\n-7.607369 0.000000 2.154314\n-0.013297 0.000000 -9.709324\n0.000000 -10.441724 0.000000\nB H C N O F\n4 28 8 16 4 16\ndirect\n0.346273 0.716037 0.951770 B\n0.653727 0.783963 0.451770 B\n0.653727 0.283963 0.048230 B\n0.346273 0.216037 0.548230 B\n0.642761 0.412087 0.785099 H\n0.357239 0.087913 0.285099 H\n0.357239 0.587913 0.214901 H\n0.642761 0.912087 0.714901 H\n0.656577 0.582323 0.726172 H\n0.343423 0.917677 0.226172 H\n0.343423 0.417677 0.273828 H\n0.656577 0.082323 0.773828 H\n0.913036 0.732142 0.675328 H\n0.086964 0.767858 0.175328 H\n0.086964 0.267858 0.324672 H\n0.913036 0.232142 0.824672 H\n0.353303 0.618418 0.577114 H\n0.646697 0.881582 0.077114 H\n0.646697 0.381582 0.422886 H\n0.353303 0.118418 0.922886 H\n0.168426 0.493399 0.645690 H\n0.831574 0.006601 0.145690 H\n0.831574 0.506601 0.354310 H\n0.168426 0.993399 0.854310 H\n0.316471 0.848176 0.521910 H\n0.683529 0.651824 0.021910 H\n0.683529 0.151824 0.478090 H\n0.316471 0.348176 0.978090 H\n0.124232 0.890612 0.566408 H\n0.875768 0.609388 0.066408 H\n0.875768 0.109388 0.433592 H\n0.124232 0.390612 0.933592 H\n0.882157 0.515509 0.712772 C\n0.117843 0.984491 0.212772 C\n0.117843 0.484491 0.287228 C\n0.882157 0.015509 0.787228 C\n0.133528 0.685891 0.608856 C\n0.866472 0.814109 0.108856 C\n0.866472 0.314109 0.391144 C\n0.133528 0.185891 0.891144 C\n0.717811 0.507335 0.752037 N\n0.282189 0.992665 0.252037 N\n0.282189 0.492665 0.247963 N\n0.717811 0.007335 0.747963 N\n0.968581 0.649419 0.660941 N\n0.031419 0.850581 0.160941 N\n0.031419 0.350581 0.339059 N\n0.968581 0.149419 0.839059 N\n0.223626 0.589236 0.601506 N\n0.776374 0.910764 0.101506 N\n0.776374 0.410764 0.398494 N\n0.223626 0.089236 0.898494 N\n0.196142 0.818354 0.564593 N\n0.803858 0.681646 0.064593 N\n0.803858 0.181646 0.435407 N\n0.196142 0.318354 0.935407 N\n0.952840 0.415529 0.721583 O\n0.047160 0.084471 0.221583 O\n0.047160 0.584471 0.278417 O\n0.952840 0.915529 0.778417 O\n0.469055 0.640727 0.912827 F\n0.530945 0.859273 0.412827 F\n0.530945 0.359273 0.087173 F\n0.469055 0.140727 0.587173 F\n0.176364 0.622047 0.962689 F\n0.823636 0.877953 0.462689 F\n0.823636 0.377953 0.037311 F\n0.176364 0.122047 0.537311 F\n0.348177 0.827423 0.866126 F\n0.651823 0.672577 0.366126 F\n0.651823 0.172577 0.133874 F\n0.348177 0.327423 0.633874 F\n0.401338 0.775394 0.077606 F\n0.598662 0.724606 0.577606 F\n0.598662 0.224606 0.922394 F\n0.401338 0.275394 0.422394 F\n",
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{
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"structure_string": "Mn2 Ga4 P6 H8 N2 O28\n1.0\n5.089545 6.654554 0.000000\n-5.089545 6.654554 0.000000\n0.000000 2.840895 8.691734\nMn Ga P H N O\n2 4 6 8 2 28\ndirect\n0.227940 0.772060 0.750000 Mn\n0.772060 0.227940 0.250000 Mn\n0.601870 0.754121 0.936753 Ga\n0.245879 0.398130 0.563247 Ga\n0.398130 0.245879 0.063247 Ga\n0.754121 0.601870 0.436753 Ga\n0.505186 0.494814 0.250000 P\n0.494814 0.505186 0.750000 P\n0.664912 0.919474 0.179777 P\n0.080526 0.335088 0.320223 P\n0.335088 0.080526 0.820223 P\n0.919474 0.664912 0.679777 P\n0.271055 0.032834 0.495987 H\n0.967166 0.728945 0.004013 H\n0.728945 0.967166 0.504013 H\n0.032834 0.271055 0.995987 H\n0.417983 0.879438 0.444655 H\n0.120562 0.582017 0.055345 H\n0.582018 0.120562 0.555345 H\n0.879438 0.417983 0.944655 H\n0.863412 0.136588 0.750000 N\n0.136588 0.863412 0.250000 N\n0.476523 0.640027 0.113729 O\n0.359973 0.523477 0.386271 O\n0.523477 0.359973 0.886271 O\n0.640027 0.476523 0.613729 O\n0.203142 0.985086 0.815852 O\n0.014914 0.796858 0.684148 O\n0.796858 0.014914 0.184148 O\n0.985086 0.203142 0.315852 O\n0.462985 0.679954 0.800360 O\n0.320046 0.537015 0.699640 O\n0.537015 0.320046 0.199640 O\n0.679954 0.462985 0.300360 O\n0.316931 0.910477 0.521876 O\n0.089523 0.683069 0.978124 O\n0.683069 0.089523 0.478124 O\n0.910477 0.316931 0.021876 O\n0.737238 0.818469 0.048167 O\n0.181531 0.262762 0.451833 O\n0.262762 0.181531 0.951833 O\n0.818469 0.737238 0.548167 O\n0.510289 0.967668 0.840345 O\n0.032332 0.489711 0.659655 O\n0.489711 0.032332 0.159655 O\n0.967668 0.510289 0.340345 O\n0.794112 0.622407 0.835548 O\n0.377593 0.205888 0.664452 O\n0.205888 0.377593 0.164452 O\n0.622407 0.794112 0.335548 O\n",
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"formula_full": "Mn2 Ga4 P6 H8 N2 O28",
"formula_reduced": "MnGa2P3H4NO14",
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"energy": -340.4089563,
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{
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