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{
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{
"id": "mp-1013582",
"created_at": "2022-09-04T14:39:15.225936Z",
"structure_string": "Ba3 Sb2\n1.0\n6.507502 0.000000 0.000000\n0.000000 6.507502 0.000000\n0.000000 0.000000 6.507502\nBa Sb\n3 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n",
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{
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"structure_string": "Ca2 I4 O24\n1.0\n0.000000 6.786352 12.936205\n3.028247 0.000000 12.936205\n3.028247 6.786352 0.000000\nCa I O\n2 4 24\ndirect\n0.178466 0.321534 0.321534 Ca\n0.928466 0.071534 0.071534 Ca\n0.965079 0.795384 0.076711 I\n0.162826 0.076711 0.795384 I\n0.454616 0.284921 0.087174 I\n0.173289 0.087174 0.284921 I\n0.113584 0.756525 0.823888 O\n0.306003 0.823888 0.756525 O\n0.493475 0.136416 0.943997 O\n0.426112 0.943997 0.136416 O\n0.685810 0.005879 0.126443 O\n0.181868 0.126443 0.005879 O\n0.244121 0.564190 0.068132 O\n0.123557 0.068132 0.564190 O\n0.066074 0.573786 0.019915 O\n0.340226 0.019915 0.573786 O\n0.676214 0.183926 0.909774 O\n0.230085 0.909774 0.183926 O\n0.969540 0.500555 0.779263 O\n0.750642 0.779263 0.500555 O\n0.749445 0.280460 0.499358 O\n0.470737 0.499358 0.280460 O\n0.195433 0.477377 0.408856 O\n0.918334 0.408856 0.477377 O\n0.772623 0.054567 0.331666 O\n0.841144 0.331666 0.054567 O\n0.833725 0.657544 0.985739 O\n0.522992 0.985739 0.657544 O\n0.592456 0.416275 0.727008 O\n0.264261 0.727008 0.416275 O\n",
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},
{
"id": "mp-20353",
"created_at": "2022-09-04T14:39:15.232411Z",
"structure_string": "Gd2 Ga2\n1.0\n2.180030 -5.540827 0.000000\n2.180030 5.540827 0.000000\n0.000000 0.000000 4.142712\nGd Ga\n2 2\ndirect\n0.859363 0.140637 0.750000 Gd\n0.140637 0.859363 0.250000 Gd\n0.573021 0.426979 0.750000 Ga\n0.426979 0.573021 0.250000 Ga\n",
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"volume": 100.08103743534281,
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"formula_full": "Gd2 Ga2",
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{
"id": "mp-541872",
"created_at": "2022-09-04T14:39:15.237276Z",
"structure_string": "Cs8 Co4 N16 O48\n1.0\n8.041957 0.000000 0.000000\n-3.526501 12.389489 0.000000\n-0.803530 -3.119841 13.393801\nCs Co N O\n8 4 16 48\ndirect\n0.287692 0.515738 0.623046 Cs\n0.712308 0.484262 0.376954 Cs\n0.069763 0.363507 0.902388 Cs\n0.930237 0.636493 0.097612 Cs\n0.707696 0.878696 0.927135 Cs\n0.292304 0.121304 0.072865 Cs\n0.823498 0.118491 0.583965 Cs\n0.176502 0.881509 0.416035 Cs\n0.110000 0.832081 0.724201 Co\n0.890000 0.167919 0.275799 Co\n0.530021 0.311788 0.757808 Co\n0.469979 0.688212 0.242192 Co\n0.803014 0.715937 0.625678 N\n0.196986 0.284063 0.374322 N\n0.105610 0.687931 0.864385 N\n0.894390 0.312069 0.135615 N\n0.442678 0.895299 0.699460 N\n0.557322 0.104701 0.300540 N\n0.050840 0.021422 0.782486 N\n0.949160 0.978578 0.217514 N\n0.314328 0.177847 0.606025 N\n0.685672 0.822153 0.393975 N\n0.805980 0.420463 0.646278 N\n0.194020 0.579537 0.353722 N\n0.585957 0.508257 0.881487 N\n0.414043 0.491743 0.118513 N\n0.572634 0.188646 0.877681 N\n0.427366 0.811354 0.122319 N\n0.811561 0.753102 0.719641 O\n0.188439 0.246898 0.280359 O\n0.949289 0.737582 0.588796 O\n0.050711 0.262418 0.411204 O\n0.664392 0.662289 0.572305 O\n0.335608 0.337711 0.427695 O\n0.152655 0.700970 0.777653 O\n0.847345 0.299030 0.222347 O\n0.024265 0.748738 0.910037 O\n0.975735 0.251262 0.089963 O\n0.145518 0.614060 0.899201 O\n0.854482 0.385940 0.100799 O\n0.398773 0.914430 0.787765 O\n0.601227 0.085570 0.212235 O\n0.315538 0.843609 0.629370 O\n0.684462 0.156391 0.370630 O\n0.595800 0.923590 0.682059 O\n0.404200 0.076410 0.317941 O\n0.068055 0.986667 0.691066 O\n0.931945 0.013333 0.308934 O\n0.072519 0.958410 0.841436 O\n0.927481 0.041590 0.158564 O\n0.012998 0.108199 0.813402 O\n0.987002 0.891801 0.186598 O\n0.463379 0.164000 0.624419 O\n0.536621 0.836000 0.375581 O\n0.280871 0.257068 0.668386 O\n0.719129 0.742932 0.331614 O\n0.207243 0.119660 0.534370 O\n0.792757 0.880340 0.465630 O\n0.643303 0.405082 0.658607 O\n0.356697 0.594918 0.341393 O\n0.895386 0.373650 0.691011 O\n0.104614 0.626350 0.308989 O\n0.870089 0.481160 0.589426 O\n0.129911 0.518840 0.410574 O\n0.708437 0.463091 0.881380 O\n0.291563 0.536909 0.118620 O\n0.443241 0.449802 0.824539 O\n0.556759 0.550198 0.175461 O\n0.599303 0.601791 0.932606 O\n0.400697 0.398209 0.067394 O\n0.429874 0.214504 0.871607 O\n0.570126 0.785496 0.128393 O\n0.680473 0.223676 0.816992 O\n0.319527 0.776324 0.183008 O\n0.606849 0.135359 0.937266 O\n0.393151 0.864641 0.062734 O\n",
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"elements": [
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],
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"volume": 1334.501244447078,
"volume_molar": 10.574413603230887,
"formula_full": "Cs8 Co4 N16 O48",
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"energy": -488.3796492700001,
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"spacegroup": 2
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{
"id": "mp-29377",
"created_at": "2022-09-04T14:39:15.239783Z",
"structure_string": "K40 Ga8 Se32\n1.0\n12.782463 0.000000 0.000000\n0.000000 13.047158 0.000000\n0.000000 0.000000 15.909009\nK Ga Se\n40 8 32\ndirect\n0.054028 0.340011 0.278029 K\n0.554028 0.159989 0.721971 K\n0.945972 0.840011 0.221971 K\n0.445972 0.659989 0.778029 K\n0.945972 0.659989 0.721971 K\n0.445972 0.840011 0.278029 K\n0.054028 0.159989 0.778029 K\n0.554028 0.340011 0.221971 K\n0.386518 0.014141 0.058928 K\n0.886518 0.485859 0.941072 K\n0.613482 0.514141 0.441072 K\n0.113482 0.985859 0.558928 K\n0.613482 0.985859 0.941072 K\n0.113482 0.514141 0.058928 K\n0.386518 0.485859 0.558928 K\n0.886518 0.014141 0.441072 K\n0.058909 0.070384 0.109363 K\n0.558909 0.429616 0.890637 K\n0.941091 0.570384 0.390637 K\n0.441091 0.929616 0.609363 K\n0.941091 0.929616 0.890637 K\n0.441091 0.570384 0.109363 K\n0.058909 0.429616 0.609363 K\n0.558909 0.070384 0.390637 K\n0.179555 0.647494 0.268377 K\n0.679555 0.852506 0.731623 K\n0.820445 0.147494 0.231623 K\n0.320445 0.352506 0.768377 K\n0.820445 0.352506 0.731623 K\n0.320445 0.147494 0.268377 K\n0.179555 0.852506 0.768377 K\n0.679555 0.647494 0.231623 K\n0.271878 0.788573 0.984604 K\n0.771878 0.711427 0.015396 K\n0.728122 0.288573 0.515396 K\n0.228122 0.211427 0.484604 K\n0.728122 0.211427 0.015396 K\n0.228122 0.288573 0.984604 K\n0.271878 0.711427 0.484604 K\n0.771878 0.788573 0.515396 K\n0.164639 0.934709 0.335643 Ga\n0.664639 0.565291 0.664357 Ga\n0.835361 0.434709 0.164357 Ga\n0.335361 0.065291 0.835643 Ga\n0.835361 0.065291 0.664357 Ga\n0.335361 0.434709 0.335643 Ga\n0.164639 0.565291 0.835643 Ga\n0.664639 0.934709 0.164357 Ga\n0.069999 0.098423 0.321905 Se\n0.569999 0.401577 0.678095 Se\n0.930001 0.598423 0.178095 Se\n0.430001 0.901577 0.821905 Se\n0.930001 0.901577 0.678095 Se\n0.430001 0.598423 0.321905 Se\n0.069999 0.401577 0.821905 Se\n0.569999 0.098423 0.178095 Se\n0.319204 0.965248 0.427162 Se\n0.819204 0.534752 0.572838 Se\n0.680796 0.465248 0.072838 Se\n0.180796 0.034752 0.927162 Se\n0.680796 0.034752 0.572838 Se\n0.180796 0.465248 0.427162 Se\n0.319204 0.534752 0.927162 Se\n0.819204 0.965248 0.072838 Se\n0.214085 0.884801 0.191219 Se\n0.714085 0.615199 0.808781 Se\n0.785915 0.384801 0.308781 Se\n0.285915 0.115199 0.691219 Se\n0.785915 0.115199 0.808781 Se\n0.285915 0.384801 0.191219 Se\n0.214085 0.615199 0.691219 Se\n0.714085 0.884801 0.308781 Se\n0.054384 0.808404 0.408851 Se\n0.554384 0.691596 0.591149 Se\n0.945616 0.308404 0.091149 Se\n0.445616 0.191596 0.908851 Se\n0.945616 0.191596 0.591149 Se\n0.445616 0.308404 0.408851 Se\n0.054384 0.691596 0.908851 Se\n0.554384 0.808404 0.091149 Se\n",
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"volume": 2653.2220231062893,
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"formula_full": "K40 Ga8 Se32",
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{
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"structure_string": "Ba4 As8 O36\n1.0\n7.858071 -0.183406 3.422984\n3.297694 8.701143 2.732475\n0.538445 -0.244113 12.206625\nBa As O\n4 8 36\ndirect\n0.195534 0.953705 0.737767 Ba\n0.804466 0.046295 0.262233 Ba\n0.650275 0.456568 0.755759 Ba\n0.349725 0.543432 0.244241 Ba\n0.477788 0.761626 0.456595 As\n0.522212 0.238374 0.543405 As\n0.952397 0.748573 0.555730 As\n0.047603 0.251427 0.444270 As\n0.960300 0.291624 0.934147 As\n0.039700 0.708376 0.065853 As\n0.482741 0.829792 0.928821 As\n0.517259 0.170208 0.071179 As\n0.781865 0.565892 0.321151 O\n0.218135 0.434108 0.678849 O\n0.372249 0.684763 0.412799 O\n0.627751 0.315237 0.587201 O\n0.484460 0.708321 0.597144 O\n0.515540 0.291679 0.402856 O\n0.550746 0.903324 0.367997 O\n0.449254 0.096676 0.632003 O\n0.122221 0.754079 0.596438 O\n0.877779 0.245921 0.403562 O\n0.805563 0.684592 0.694425 O\n0.194437 0.315408 0.305575 O\n0.039143 0.612117 0.458124 O\n0.960857 0.387883 0.541876 O\n0.861724 0.914232 0.477755 O\n0.138276 0.085768 0.522245 O\n0.009144 0.248143 0.793349 O\n0.990856 0.751857 0.206651 O\n0.005302 0.146653 0.042102 O\n0.994698 0.853347 0.957898 O\n0.734518 0.417305 0.983222 O\n0.265482 0.582695 0.016778 O\n0.102525 0.401144 0.911131 O\n0.897475 0.598856 0.088869 O\n0.707712 0.832429 0.835661 O\n0.292288 0.167571 0.164339 O\n0.427157 0.721745 0.865766 O\n0.572843 0.278255 0.134234 O\n0.449270 0.772106 0.078565 O\n0.550730 0.227894 0.921435 O\n0.357031 0.016748 0.893839 O\n0.642969 0.983252 0.106161 O\n0.848643 0.149284 0.746886 O\n0.151357 0.850716 0.253114 O\n0.233222 0.455791 0.768413 O\n0.766778 0.544209 0.231587 O\n",
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{
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"structure_string": "Tb3 Tl3 Pd3\n1.0\n3.946585 -6.835686 0.000000\n3.946585 6.835686 0.000000\n0.000000 0.000000 3.803607\nTb Tl Pd\n3 3 3\ndirect\n0.597919 0.000000 0.500000 Tb\n0.402081 0.402081 0.500000 Tb\n0.000000 0.597919 0.500000 Tb\n0.267097 0.000000 0.000000 Tl\n0.732903 0.732903 0.000000 Tl\n0.000000 0.267097 0.000000 Tl\n0.000000 0.000000 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n",
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{
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{
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