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{
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{
"id": "mp-1223578",
"created_at": "2022-09-04T14:46:03.563315Z",
"structure_string": "K4 Mg8 Al4 Fe4 Si12 O48\n1.0\n7.853746 4.667186 -1.338605\n5.209494 -9.274500 -0.836926\n-2.766662 4.682660 -10.022713\nK Mg Al Fe Si O\n4 8 4 4 12 48\ndirect\n0.247709 0.635111 0.026679 K\n0.247704 0.135130 0.026714 K\n0.747708 0.385130 0.026680 K\n0.747699 0.885114 0.026681 K\n0.169547 0.994341 0.495350 Mg\n0.169622 0.494339 0.495343 Mg\n0.669600 0.744346 0.495335 Mg\n0.669605 0.244321 0.495331 Mg\n0.330575 0.753143 0.496095 Mg\n0.330587 0.253178 0.496095 Mg\n0.830574 0.503167 0.496137 Mg\n0.830588 0.003182 0.496135 Mg\n0.048885 0.973531 0.227475 Al\n0.048886 0.473532 0.227476 Al\n0.548896 0.723577 0.227516 Al\n0.548893 0.223569 0.227509 Al\n0.497019 0.995697 0.495716 Fe\n0.996990 0.745528 0.495589 Fe\n0.497130 0.495682 0.495595 Fe\n0.996961 0.245645 0.495613 Fe\n0.382614 0.469192 0.223612 Si\n0.382604 0.969201 0.223626 Si\n0.882606 0.219159 0.223580 Si\n0.882601 0.719164 0.223600 Si\n0.453087 0.775924 0.768600 Si\n0.453077 0.275937 0.768613 Si\n0.953077 0.525938 0.768599 Si\n0.953076 0.025952 0.768611 Si\n0.120556 0.277567 0.768580 Si\n0.120548 0.777577 0.768615 Si\n0.620559 0.027584 0.768627 Si\n0.620556 0.527582 0.768611 Si\n0.502543 0.341287 0.166852 O\n0.502534 0.841289 0.166853 O\n0.002531 0.091259 0.166827 O\n0.002530 0.591260 0.166829 O\n0.025413 0.925559 0.826453 O\n0.025419 0.425537 0.826438 O\n0.525400 0.675528 0.826459 O\n0.525413 0.175555 0.826457 O\n0.437110 0.584501 0.170982 O\n0.437097 0.084507 0.170992 O\n0.937083 0.334450 0.170932 O\n0.937084 0.834459 0.170955 O\n0.229486 0.912937 0.169265 O\n0.229488 0.412937 0.169267 O\n0.729480 0.662935 0.169265 O\n0.729464 0.162942 0.169255 O\n0.031218 0.175385 0.826298 O\n0.031246 0.675345 0.826272 O\n0.531241 0.925343 0.826264 O\n0.531239 0.425344 0.826260 O\n0.278001 0.806025 0.827966 O\n0.277995 0.306037 0.827965 O\n0.777991 0.556028 0.827971 O\n0.777992 0.056040 0.827979 O\n0.018715 0.044815 0.400080 O\n0.018704 0.544775 0.400089 O\n0.518701 0.794811 0.400131 O\n0.518748 0.294849 0.400122 O\n0.354318 0.536701 0.386940 O\n0.354284 0.036729 0.386964 O\n0.854313 0.286672 0.386919 O\n0.854246 0.786663 0.386939 O\n0.479288 0.710405 0.610589 O\n0.479280 0.210429 0.610609 O\n0.979187 0.460462 0.610610 O\n0.979176 0.960472 0.610618 O\n0.149530 0.212245 0.611336 O\n0.149503 0.712252 0.611376 O\n0.649487 0.962277 0.611380 O\n0.649490 0.462269 0.611367 O\n0.158786 0.784668 0.411536 O\n0.158867 0.284661 0.411459 O\n0.658850 0.534594 0.411339 O\n0.658790 0.034566 0.411381 O\n0.335632 0.966038 0.589662 O\n0.335685 0.466037 0.589634 O\n0.835568 0.716002 0.589816 O\n0.835711 0.216078 0.589704 O\n",
"nsites": 80,
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"elements": [
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"Mg",
"Al",
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"Si",
"O"
],
"chemical_system": "Al-Fe-K-Mg-O-Si",
"density": 2.9179507617049,
"density_atomic": 0.0786612984018262,
"volume": 1017.0185545544302,
"volume_molar": 7.655786113823147,
"formula_full": "K4 Mg8 Al4 Fe4 Si12 O48",
"formula_reduced": "KMg2AlFe(SiO4)3",
"formula_anonymous": "ABCD2E3F12",
"energy": -602.69447438,
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"band_gap": 1.0601999999999998,
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"is_magnetic": true,
"total_magnetization": 1.05e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.852000Z",
"spacegroup": 1
},
{
"id": "mp-1221075",
"created_at": "2022-09-04T14:45:19.516290Z",
"structure_string": "Na4 Ca4 Mg4 Fe4 Si16 O48\n1.0\n0.000210 -8.976331 0.000098\n-0.097145 -0.000114 10.678165\n-9.390447 0.000248 -2.560103\nNa Ca Mg Fe Si O\n4 4 4 4 16 48\ndirect\n0.798889 0.625001 0.500003 Na\n0.298908 0.874988 0.999978 Na\n0.798927 0.125029 0.500019 Na\n0.298906 0.375005 0.999989 Na\n0.198654 0.375024 0.500014 Ca\n0.698691 0.624987 0.000000 Ca\n0.198682 0.875004 0.500005 Ca\n0.698688 0.124984 0.999987 Ca\n0.406682 0.625018 0.500030 Mg\n0.906696 0.875010 0.999993 Mg\n0.406656 0.125009 0.500017 Mg\n0.906699 0.375005 0.000007 Mg\n0.600998 0.875012 0.499986 Fe\n0.101021 0.125061 0.000008 Fe\n0.600853 0.374953 0.499985 Fe\n0.101025 0.625034 0.000028 Fe\n0.091328 0.720711 0.712454 Si\n0.591330 0.970734 0.212469 Si\n0.091329 0.220741 0.712470 Si\n0.591354 0.470725 0.212466 Si\n0.091374 0.529262 0.287545 Si\n0.591351 0.779260 0.787510 Si\n0.091365 0.029270 0.287532 Si\n0.591330 0.279280 0.787525 Si\n0.908635 0.276948 0.288698 Si\n0.408581 0.526950 0.788645 Si\n0.908626 0.776933 0.288697 Si\n0.408609 0.026947 0.788666 Si\n0.908558 0.473039 0.711349 Si\n0.408624 0.723037 0.211324 Si\n0.908608 0.973042 0.711310 Si\n0.408599 0.223044 0.211329 Si\n0.015512 0.574072 0.647138 O\n0.515545 0.824096 0.147108 O\n0.015585 0.074084 0.647136 O\n0.515542 0.324087 0.147111 O\n0.015591 0.175893 0.352896 O\n0.515542 0.425915 0.852884 O\n0.015550 0.675890 0.352919 O\n0.515584 0.925918 0.852868 O\n0.988598 0.421422 0.347566 O\n0.488471 0.671442 0.847520 O\n0.988483 0.921430 0.347515 O\n0.488453 0.171440 0.847515 O\n0.988552 0.828558 0.652419 O\n0.488463 0.078558 0.152471 O\n0.988443 0.328559 0.652492 O\n0.488563 0.578565 0.152406 O\n0.249466 0.726741 0.637633 O\n0.749492 0.976793 0.137643 O\n0.249415 0.226820 0.637568 O\n0.749536 0.476774 0.137662 O\n0.249532 0.523226 0.362361 O\n0.749500 0.773210 0.862340 O\n0.249490 0.023213 0.362360 O\n0.749444 0.273209 0.862413 O\n0.747019 0.276303 0.361181 O\n0.247010 0.526304 0.861208 O\n0.747007 0.776304 0.361187 O\n0.247057 0.026303 0.861215 O\n0.746964 0.473692 0.638826 O\n0.247011 0.723700 0.138813 O\n0.747027 0.973717 0.638806 O\n0.246991 0.223702 0.138805 O\n0.081476 0.758224 0.885759 O\n0.581484 0.008230 0.385759 O\n0.081492 0.258224 0.885767 O\n0.581476 0.508217 0.385754 O\n0.081485 0.491790 0.114241 O\n0.581479 0.741789 0.614230 O\n0.081484 0.991789 0.114230 O\n0.581479 0.241783 0.614237 O\n0.915407 0.233325 0.115235 O\n0.415367 0.483341 0.615228 O\n0.915413 0.733319 0.115231 O\n0.415391 0.983343 0.615229 O\n0.915337 0.516635 0.884797 O\n0.415411 0.766672 0.384757 O\n0.915397 0.016657 0.884763 O\n0.415405 0.266674 0.384761 O\n",
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"elements": [
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"Mg",
"Fe",
"Si",
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],
"chemical_system": "Ca-Fe-Mg-Na-O-Si",
"density": 3.294545938796322,
"density_atomic": 0.08866095628717806,
"volume": 902.3137506082755,
"volume_molar": 6.792325519808214,
"formula_full": "Na4 Ca4 Mg4 Fe4 Si16 O48",
"formula_reduced": "NaCaMgFe(SiO3)4",
"formula_anonymous": "ABCDE4F12",
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"updated_at": "2021-11-28T01:36:54.749000Z",
"spacegroup": 5
},
{
"id": "mp-1223559",
"created_at": "2022-09-04T14:42:21.535652Z",
"structure_string": "K1 Cr1 Cd1 C6 N6 O1\n1.0\n0.000000 5.591867 5.591867\n5.591867 0.000000 5.591867\n5.591867 5.591867 0.000000\nK Cr Cd C N O\n1 1 1 6 6 1\ndirect\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cd\n0.813497 0.186503 0.186503 C\n0.186503 0.813497 0.186503 C\n0.186503 0.186503 0.813497 C\n0.186503 0.813497 0.813497 C\n0.813497 0.813497 0.186503 C\n0.813497 0.186503 0.813497 C\n0.708806 0.291194 0.291194 N\n0.291194 0.708806 0.291194 N\n0.291194 0.291194 0.708806 N\n0.291194 0.708806 0.708806 N\n0.708806 0.708806 0.291194 N\n0.708806 0.291194 0.708806 N\n0.250000 0.250000 0.250000 O\n",
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],
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"density": 1.783548086221771,
"density_atomic": 0.045752990634597465,
"volume": 349.7039161392246,
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"formula_full": "K1 Cr1 Cd1 C6 N6 O1",
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"spacegroup": 216
},
{
"id": "mp-1199632",
"created_at": "2022-09-04T14:45:19.749731Z",
"structure_string": "U4 H24 C4 S6 N4 O32\n1.0\n8.763471 0.000000 0.000000\n0.027792 9.959925 0.000000\n1.027956 0.031472 9.932856\nU H C S N O\n4 24 4 6 4 32\ndirect\n0.496967 0.865568 0.474655 U\n0.737350 0.367688 0.340888 U\n0.494071 0.258547 0.859419 U\n0.736363 0.749463 0.947894 U\n0.108733 0.378875 0.556702 H\n0.941046 0.452087 0.614542 H\n0.050283 0.383086 0.723169 H\n0.215226 0.499927 0.011052 H\n0.255686 0.663713 0.026835 H\n0.080339 0.608427 0.077987 H\n0.031954 0.144870 0.016938 H\n0.957018 0.005566 0.088455 H\n0.128758 0.998744 0.999311 H\n0.965329 0.903187 0.513240 H\n0.003307 0.866678 0.671038 H\n0.139940 0.931321 0.559426 H\n0.255292 0.546957 0.661094 H\n0.079614 0.625559 0.727342 H\n0.134423 0.622386 0.548641 H\n0.190485 0.456103 0.243806 H\n0.204830 0.632541 0.278166 H\n0.367357 0.542360 0.201684 H\n0.248692 0.130298 0.159185 H\n0.152389 0.989757 0.241679 H\n0.066437 0.153610 0.255228 H\n0.991060 0.142012 0.558633 H\n0.054439 0.099825 0.719346 H\n0.860277 0.069149 0.687278 H\n0.136335 0.567370 0.643602 C\n0.242593 0.551377 0.208983 C\n0.137048 0.084987 0.189641 C\n0.979456 0.071304 0.643086 C\n0.383904 0.218485 0.518875 S\n0.386044 0.904538 0.836843 S\n0.840064 0.719785 0.291882 S\n0.621062 0.561144 0.657498 S\n0.849444 0.397528 0.980497 S\n0.619907 0.059628 0.155897 S\n0.053976 0.437192 0.633821 N\n0.195300 0.583124 0.072459 N\n0.058843 0.057130 0.065930 N\n0.024767 0.934547 0.592756 N\n0.723259 0.468387 0.571688 O\n0.880136 0.390610 0.125136 O\n0.868146 0.579708 0.337967 O\n0.547774 0.243458 0.466260 O\n0.720824 0.158344 0.214975 O\n0.903470 0.291333 0.403591 O\n0.579343 0.451214 0.275396 O\n0.875493 0.722874 0.140698 O\n0.878307 0.538854 0.931576 O\n0.720279 0.651950 0.729373 O\n0.673211 0.751649 0.323457 O\n0.939618 0.814081 0.352226 O\n0.519638 0.482205 0.756916 O\n0.525697 0.641664 0.572594 O\n0.662692 0.935026 0.540637 O\n0.518980 0.991638 0.263392 O\n0.322786 0.798879 0.418116 O\n0.357998 0.069713 0.513343 O\n0.359284 0.859704 0.698519 O\n0.280248 0.836003 0.937859 O\n0.356775 0.052583 0.847784 O\n0.551282 0.879203 0.855613 O\n0.684565 0.365404 0.971199 O\n0.954427 0.305864 0.901083 O\n0.574023 0.663505 0.032729 O\n0.904609 0.829801 0.860547 O\n0.326789 0.333408 0.953980 O\n0.653638 0.184143 0.759516 O\n0.362110 0.261545 0.663554 O\n0.522053 0.127361 0.063169 O\n0.722847 0.959578 0.079529 O\n0.274361 0.289849 0.444185 O\n",
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"formula_full": "U4 H24 C4 S6 N4 O32",
"formula_reduced": "U2H12C2S3(NO8)2",
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{
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"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.099199 0.000000 0.000000\n0.000000 10.444572 0.000000\n0.000000 0.024626 14.309442\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750333 0.003409 0.667528 Li\n0.248547 0.001361 0.999310 Li\n0.751453 0.001361 0.999310 Li\n0.249668 0.000450 0.333116 Li\n0.750332 0.000450 0.333116 Li\n0.249667 0.003409 0.667528 Li\n0.249522 0.498378 0.500570 Li\n0.750478 0.498378 0.500570 Li\n0.249518 0.499032 0.166791 Li\n0.750482 0.499032 0.166791 Li\n0.250718 0.496909 0.833044 Li\n0.749282 0.496909 0.833044 Li\n0.500000 0.781807 0.492916 Mn\n0.500000 0.781683 0.825759 Mn\n0.000000 0.718480 0.659822 Mn\n0.500000 0.280838 0.007305 Mn\n0.500000 0.781971 0.158572 Fe\n0.000000 0.718173 0.992759 Fe\n0.000000 0.718102 0.325039 Fe\n0.500000 0.280926 0.341287 Fe\n0.500000 0.276480 0.670891 Co\n0.000000 0.222300 0.840346 Co\n0.000000 0.221737 0.504688 Co\n0.000000 0.218367 0.173207 Co\n0.000000 0.908700 0.806243 P\n0.000000 0.905907 0.139740 P\n0.000000 0.908472 0.471312 P\n0.500000 0.593450 0.305737 P\n0.500000 0.589297 0.639384 P\n0.500000 0.594675 0.973602 P\n0.000000 0.404659 0.360213 P\n0.000000 0.405570 0.027932 P\n0.000000 0.402206 0.694609 P\n0.500000 0.095663 0.859109 P\n0.500000 0.094699 0.194312 P\n0.500000 0.097337 0.528226 P\n0.500000 0.956961 0.236350 O\n0.500000 0.959371 0.569423 O\n0.500000 0.958626 0.902216 O\n0.000000 0.903780 0.578538 O\n0.000000 0.902923 0.913908 O\n0.000000 0.902488 0.247125 O\n0.202490 0.835323 0.094980 O\n0.797510 0.835323 0.094980 O\n0.201226 0.838112 0.426071 O\n0.798774 0.838112 0.426071 O\n0.201362 0.838595 0.760797 O\n0.798638 0.838595 0.760797 O\n0.701325 0.659809 0.594379 O\n0.298675 0.659809 0.594379 O\n0.702748 0.664810 0.261744 O\n0.297252 0.664810 0.261744 O\n0.702871 0.665414 0.929644 O\n0.297129 0.665414 0.929644 O\n0.500000 0.595572 0.413009 O\n0.500000 0.596312 0.081273 O\n0.500000 0.594350 0.746693 O\n0.000000 0.542290 0.401786 O\n0.000000 0.544194 0.067696 O\n0.000000 0.540326 0.735920 O\n0.500000 0.456053 0.263978 O\n0.500000 0.457839 0.931411 O\n0.500000 0.450824 0.598984 O\n0.000000 0.401146 0.252885 O\n0.000000 0.400696 0.920496 O\n0.000000 0.399993 0.586678 O\n0.200234 0.335459 0.074088 O\n0.201711 0.333257 0.405302 O\n0.202612 0.332339 0.739611 O\n0.797388 0.332339 0.739611 O\n0.799766 0.335459 0.074088 O\n0.798289 0.333257 0.405302 O\n0.704100 0.165336 0.902589 O\n0.295900 0.165336 0.902589 O\n0.703945 0.165400 0.238224 O\n0.702921 0.168145 0.573237 O\n0.296055 0.165400 0.238224 O\n0.297079 0.168145 0.573237 O\n0.500000 0.098018 0.751585 O\n0.500000 0.098471 0.420559 O\n0.500000 0.095991 0.086955 O\n0.000000 0.046996 0.766383 O\n0.000000 0.044448 0.099260 O\n0.000000 0.047762 0.431830 O\n",
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"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
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"updated_at": "2021-11-28T01:37:05.630000Z",
"spacegroup": 6
},
{
"id": "mp-1190639",
"created_at": "2022-09-04T14:45:26.904602Z",
"structure_string": "Cs2 K4 Fe6 P8 Cl2 O28\n1.0\n-5.545894 7.624846 0.090731\n-0.027547 -0.058320 9.835750\n4.930007 7.612641 2.665280\nCs K Fe P Cl O\n2 4 6 8 2 28\ndirect\n0.250006 0.999997 0.250001 Cs\n0.749993 0.000003 0.749999 Cs\n0.971592 0.671048 0.116766 K\n0.471597 0.671042 0.616841 K\n0.028394 0.328979 0.883140 K\n0.528412 0.328963 0.383230 K\n0.749995 0.999950 0.249974 Fe\n0.280360 0.411475 0.110263 Fe\n0.219560 0.588501 0.389723 Fe\n0.249951 0.999959 0.750016 Fe\n0.780433 0.411541 0.610203 Fe\n0.719567 0.588499 0.889795 Fe\n0.075911 0.705455 0.707103 P\n0.575811 0.705540 0.207118 P\n0.924092 0.294417 0.292963 P\n0.424098 0.294520 0.792891 P\n0.909711 0.745759 0.493321 P\n0.409795 0.745743 0.993289 P\n0.090201 0.254289 0.506745 P\n0.590287 0.254271 0.006689 P\n0.999988 0.000009 0.999980 Cl\n0.500009 0.999996 0.500020 Cl\n0.995859 0.806606 0.591493 O\n0.495828 0.806715 0.091434 O\n0.004157 0.193293 0.408560 O\n0.504149 0.193395 0.908493 O\n0.943423 0.619646 0.854912 O\n0.443430 0.619827 0.354894 O\n0.056662 0.380111 0.145102 O\n0.556571 0.380361 0.645095 O\n0.168190 0.807309 0.743849 O\n0.668268 0.807431 0.243707 O\n0.831735 0.192574 0.256298 O\n0.331794 0.192692 0.756154 O\n0.171344 0.608515 0.617560 O\n0.671229 0.608543 0.117567 O\n0.828784 0.391465 0.382402 O\n0.328601 0.391537 0.882410 O\n0.792783 0.621866 0.618733 O\n0.293005 0.621753 0.118727 O\n0.207045 0.378237 0.381287 O\n0.707248 0.378165 0.881242 O\n0.034904 0.690740 0.373046 O\n0.535016 0.690834 0.872975 O\n0.964994 0.309172 0.627020 O\n0.465219 0.309267 0.126977 O\n0.841520 0.872976 0.421896 O\n0.341439 0.872854 0.921852 O\n0.158537 0.127139 0.578161 O\n0.658501 0.127021 0.078084 O\n",
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{
"id": "mp-557010",
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"structure_string": "Cd1 As2 S18 N12 O6 F12\n1.0\n-9.357215 0.000000 0.000000\n-0.535949 -10.550253 0.000000\n1.758926 4.662446 10.275071\nCd As S N O F\n1 2 18 12 6 12\ndirect\n0.000000 0.000000 0.000000 Cd\n0.280911 0.302205 0.644932 As\n0.719089 0.697795 0.355068 As\n0.099530 0.313340 0.971701 S\n0.347893 0.666343 0.607670 S\n0.167448 0.882974 0.615211 S\n0.236272 0.886384 0.316245 S\n0.107841 0.431694 0.243087 S\n0.337844 0.737228 0.085212 S\n0.892159 0.568306 0.756913 S\n0.832552 0.117026 0.384789 S\n0.322705 0.025175 0.233563 S\n0.674820 0.640682 0.908280 S\n0.325180 0.359318 0.091720 S\n0.729766 0.098052 0.182922 S\n0.900470 0.686660 0.028299 S\n0.270234 0.901948 0.817078 S\n0.652107 0.333657 0.392330 S\n0.662156 0.262772 0.914788 S\n0.677295 0.974825 0.766437 S\n0.763728 0.113616 0.683755 S\n0.273382 0.406673 0.231800 N\n0.230091 0.731774 0.535965 N\n0.726618 0.593327 0.768200 N\n0.605782 0.108010 0.874438 N\n0.249847 0.740539 0.193346 N\n0.024607 0.401008 0.100571 N\n0.382355 0.777908 0.755960 N\n0.617645 0.222092 0.244040 N\n0.750153 0.259461 0.806654 N\n0.975393 0.598992 0.899429 N\n0.769909 0.268226 0.464035 N\n0.394218 0.891990 0.125562 N\n0.072976 0.159370 0.926997 O\n0.150447 0.848355 0.860380 O\n0.807242 0.925547 0.830197 O\n0.927024 0.840630 0.073003 O\n0.192758 0.074453 0.169803 O\n0.849553 0.151645 0.139620 O\n0.550929 0.626551 0.354424 F\n0.343835 0.309630 0.803867 F\n0.656165 0.690370 0.196133 F\n0.886352 0.768946 0.353175 F\n0.113648 0.231054 0.646825 F\n0.649203 0.868520 0.425630 F\n0.211733 0.473027 0.715875 F\n0.788267 0.526973 0.284125 F\n0.350797 0.131480 0.574370 F\n0.449071 0.373449 0.645576 F\n0.218513 0.294334 0.487060 F\n0.781487 0.705666 0.512940 F\n",
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}
]
}