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{
"id": "mp-1033928",
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"structure_string": "K1 Mg14 Si1 O16\n1.0\n8.675820 0.000000 0.000000\n0.000000 8.488588 0.000000\n0.000000 0.000000 4.423495\nK Mg Si O\n1 14 1 16\ndirect\n0.000000 -0.000000 -0.000000 K\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.248050 0.500000 Mg\n0.000000 0.751950 0.500000 Mg\n0.500000 0.248261 0.500000 Mg\n0.500000 0.751739 0.500000 Mg\n0.252233 -0.000000 0.500000 Mg\n0.251205 0.500000 0.500000 Mg\n0.747767 -0.000000 0.500000 Mg\n0.748795 0.500000 0.500000 Mg\n0.256305 0.247797 0.000000 Mg\n0.256305 0.752203 0.000000 Mg\n0.743695 0.247797 -0.000000 Mg\n0.743695 0.752203 -0.000000 Mg\n0.000000 0.500000 -0.000000 Si\n0.274304 -0.000000 -0.000000 O\n0.243872 0.500000 -0.000000 O\n0.725696 -0.000000 -0.000000 O\n0.756128 0.500000 -0.000000 O\n0.248322 0.250887 0.500000 O\n0.248322 0.749113 0.500000 O\n0.751678 0.250887 0.500000 O\n0.751678 0.749113 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.290159 -0.000000 O\n0.000000 0.709841 -0.000000 O\n0.500000 0.256982 -0.000000 O\n0.500000 0.743018 -0.000000 O\n",
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"formula_full": "K1 Mg14 Si1 O16",
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"spacegroup": 47
},
{
"id": "mp-1516863",
"created_at": "2022-09-04T14:39:40.265448Z",
"structure_string": "Sr2 Zn2 Se4 O12\n1.0\n0.000000 6.365878 0.000000\n0.000000 0.000000 6.476403\n7.816874 0.000000 0.000000\nSr Zn Se O\n2 2 4 12\ndirect\n0.267186 0.532203 -0.000000 Sr\n0.732814 0.032203 -0.000000 Sr\n0.842049 0.120003 0.500000 Zn\n0.157951 0.620003 0.500000 Zn\n0.781044 0.439368 0.756848 Se\n0.218956 0.939368 0.756848 Se\n0.781044 0.439368 0.243152 Se\n0.218956 0.939368 0.243152 Se\n0.351042 0.929036 -0.000000 O\n0.916400 0.443282 0.500000 O\n0.083600 0.943282 0.500000 O\n0.648958 0.429036 -0.000000 O\n0.655396 0.208292 0.699760 O\n0.014161 0.340079 0.819853 O\n0.985839 0.840079 0.180147 O\n0.344604 0.708292 0.300240 O\n0.985839 0.840079 0.819853 O\n0.344604 0.708292 0.699760 O\n0.655396 0.208292 0.300240 O\n0.014161 0.340079 0.180147 O\n",
"nsites": 20,
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"elements": [
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"Zn",
"Se",
"O"
],
"chemical_system": "O-Se-Sr-Zn",
"density": 4.193628437907875,
"density_atomic": 0.06205899060893084,
"volume": 322.27401386579794,
"volume_molar": 9.703897373950134,
"formula_full": "Sr2 Zn2 Se4 O12",
"formula_reduced": "SrZn(SeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -114.12946136,
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"updated_at": "2021-11-28T01:34:30.453000Z",
"spacegroup": 26
},
{
"id": "mp-1097282",
"created_at": "2022-09-04T14:39:40.260156Z",
"structure_string": "Li1 Cd1 Hg2\n1.0\n-5.757913 5.836900 8.247286\n5.757913 -5.836900 8.247286\n5.757913 5.836900 -8.247286\nLi Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Cd\n0.000000 0.237947 0.237947 Hg\n0.000000 0.762053 0.762053 Hg\n",
"nsites": 4,
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"elements": [
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"Cd",
"Hg"
],
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"density": 0.779611312960708,
"density_atomic": 0.0036077928475945864,
"volume": 1108.7111064779976,
"volume_molar": 166.92035863464625,
"formula_full": "Li1 Cd1 Hg2",
"formula_reduced": "LiCdHg2",
"formula_anonymous": "ABC2",
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"band_gap": 0.0521,
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"updated_at": "2021-11-28T01:34:40.454000Z",
"spacegroup": 71
},
{
"id": "mp-1199729",
"created_at": "2022-09-04T14:39:40.326792Z",
"structure_string": "Li18 Mn36 O72\n1.0\n-0.000000 -0.000000 8.385543\n12.647236 -0.000000 4.192772\n-0.000000 12.677033 4.192772\nLi Mn O\n18 36 72\ndirect\n0.125000 0.750000 0.750000 Li\n0.875000 0.250000 0.250000 Li\n0.461393 0.750000 0.077214 Li\n0.788607 0.750000 0.422786 Li\n0.538607 0.250000 0.922786 Li\n0.211393 0.250000 0.577214 Li\n0.455712 0.088575 0.750000 Li\n0.794288 0.411425 0.750000 Li\n0.544288 0.911425 0.250000 Li\n0.205712 0.588575 0.250000 Li\n0.793446 0.083988 0.090788 Li\n0.122567 0.083988 0.409212 Li\n0.115766 0.416013 0.090788 Li\n0.468222 0.416013 0.409212 Li\n0.206554 0.916013 0.909212 Li\n0.877433 0.916013 0.590788 Li\n0.884234 0.583987 0.909212 Li\n0.531778 0.583987 0.590788 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.833536 0.662397 0.669555 Mn\n0.504067 0.662397 0.830445 Mn\n0.496909 0.837603 0.669555 Mn\n0.665488 0.837603 0.830445 Mn\n0.166464 0.337603 0.330445 Mn\n0.495933 0.337603 0.169555 Mn\n0.503091 0.162397 0.330445 Mn\n0.334512 0.162397 0.169555 Mn\n0.835944 0.667104 0.160943 Mn\n0.496952 0.667104 0.339057 Mn\n0.003113 0.832896 0.160943 Mn\n0.163991 0.832896 0.339057 Mn\n0.164056 0.332896 0.839057 Mn\n0.503048 0.332896 0.660943 Mn\n0.996887 0.167104 0.839057 Mn\n0.836009 0.167104 0.660943 Mn\n0.834325 0.004799 0.835885 Mn\n0.160876 0.004799 0.664115 Mn\n0.329790 0.495201 0.835885 Mn\n0.175009 0.495201 0.664115 Mn\n0.165675 0.995201 0.164115 Mn\n0.839124 0.995201 0.335885 Mn\n0.670210 0.504799 0.164115 Mn\n0.824991 0.504799 0.335885 Mn\n0.843491 0.833863 0.990511 Mn\n0.322647 0.833863 0.509489 Mn\n0.165999 0.666137 0.990511 Mn\n0.167864 0.666137 0.509489 Mn\n0.156509 0.166137 0.009489 Mn\n0.677353 0.166137 0.490511 Mn\n0.834001 0.333863 0.009489 Mn\n0.832136 0.333863 0.490511 Mn\n0.895687 0.848541 0.837355 O\n0.255772 0.848541 0.662645 O\n0.266958 0.651459 0.837355 O\n0.081583 0.651459 0.662645 O\n0.104313 0.151459 0.162645 O\n0.744228 0.151459 0.337355 O\n0.733042 0.348541 0.162645 O\n0.918417 0.348541 0.337355 O\n0.935829 0.656575 0.514005 O\n0.407596 0.656575 0.985995 O\n0.550167 0.843425 0.514005 O\n0.606408 0.843425 0.985995 O\n0.064171 0.343425 0.485995 O\n0.592404 0.343425 0.014005 O\n0.449833 0.156575 0.485995 O\n0.393592 0.156575 0.014005 O\n0.608916 0.656474 0.163979 O\n0.734609 0.656474 0.336021 O\n0.227104 0.843526 0.163979 O\n0.929370 0.843526 0.336021 O\n0.391084 0.343526 0.836021 O\n0.265391 0.343526 0.663979 O\n0.772896 0.156474 0.836021 O\n0.070630 0.156474 0.663979 O\n0.599009 0.005610 0.846031 O\n0.395380 0.005610 0.653969 O\n0.554959 0.494390 0.846031 O\n0.950651 0.494390 0.653969 O\n0.400991 0.994390 0.153969 O\n0.604620 0.994390 0.346031 O\n0.445041 0.505610 0.153969 O\n0.049349 0.505610 0.346031 O\n0.249986 0.512938 0.512898 O\n0.237076 0.512938 0.987102 O\n0.237116 0.987062 0.512898 O\n0.775822 0.987062 0.987102 O\n0.750014 0.487062 0.487102 O\n0.762924 0.487062 0.012898 O\n0.762884 0.012938 0.487102 O\n0.224178 0.012938 0.012898 O\n0.916332 0.010097 0.681185 O\n0.073571 0.010097 0.818815 O\n0.402483 0.489903 0.681185 O\n0.107614 0.489903 0.818815 O\n0.083668 0.989903 0.318815 O\n0.926429 0.989903 0.181185 O\n0.597517 0.510097 0.318815 O\n0.892386 0.510097 0.181185 O\n0.779509 0.825915 0.145955 O\n0.394576 0.825915 0.354045 O\n0.074536 0.674085 0.145955 O\n0.251380 0.674085 0.354045 O\n0.220491 0.174085 0.854045 O\n0.605424 0.174085 0.645955 O\n0.925464 0.325915 0.854045 O\n0.748620 0.325915 0.645955 O\n0.930350 0.681447 0.989252 O\n0.388203 0.681447 0.510748 O\n0.080397 0.818553 0.989252 O\n0.101049 0.818553 0.510748 O\n0.069650 0.318553 0.010748 O\n0.611797 0.318553 0.489252 O\n0.919603 0.181447 0.010748 O\n0.898951 0.181447 0.489252 O\n0.738727 0.668084 0.822626 O\n0.593189 0.668084 0.677374 O\n0.438647 0.831916 0.822626 O\n0.729437 0.831916 0.677374 O\n0.261273 0.331916 0.177374 O\n0.406811 0.331916 0.322626 O\n0.561353 0.168084 0.177374 O\n0.270563 0.168084 0.322626 O\n",
"nsites": 126,
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"elements": [
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],
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"density": 4.0198595534880415,
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"volume": 1344.4493137561324,
"volume_molar": 6.42576429533717,
"formula_full": "Li18 Mn36 O72",
"formula_reduced": "LiMn2O4",
"formula_anonymous": "AB2C4",
"energy": -978.6554275,
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"updated_at": "2021-11-28T01:34:33.511000Z",
"spacegroup": 70
},
{
"id": "mp-760954",
"created_at": "2022-09-04T14:39:37.245851Z",
"structure_string": "Li10 Ti4 V6 O20\n1.0\n5.188510 0.100034 -0.143542\n2.339566 -1.876979 -7.236593\n-1.799026 10.133024 0.224098\nLi Ti V O\n10 4 6 20\ndirect\n0.499818 0.496609 0.497773 Li\n0.499819 0.496629 0.997771 Li\n0.218374 0.591088 0.246254 Li\n0.218373 0.591085 0.746253 Li\n0.779127 0.403159 0.249528 Li\n0.779128 0.403162 0.749528 Li\n0.397083 0.217490 0.259478 Li\n0.397073 0.217496 0.759479 Li\n0.600666 0.777064 0.236796 Li\n0.600686 0.777058 0.736796 Li\n0.105910 0.304116 0.007584 Ti\n0.105902 0.304099 0.507581 Ti\n0.892544 0.689428 0.488486 Ti\n0.892556 0.689450 0.988491 Ti\n0.998913 0.997023 0.747984 V\n0.695539 0.093459 0.995608 V\n0.302350 0.900330 0.500202 V\n0.998904 0.997026 0.247985 V\n0.695513 0.093429 0.495614 V\n0.302376 0.900359 0.000196 V\n0.041606 0.151491 0.122880 O\n0.041582 0.151471 0.622870 O\n0.956192 0.842335 0.373040 O\n0.956219 0.842356 0.873048 O\n0.137136 0.456653 0.388999 O\n0.137146 0.456684 0.889001 O\n0.861426 0.537063 0.107087 O\n0.861416 0.537033 0.607086 O\n0.329850 0.065338 0.375733 O\n0.329862 0.065377 0.875731 O\n0.668014 0.928454 0.120065 O\n0.668013 0.928412 0.620069 O\n0.220510 0.754221 0.121554 O\n0.220510 0.754191 0.621554 O\n0.777347 0.239876 0.374488 O\n0.777365 0.239900 0.874482 O\n0.426325 0.337949 0.115783 O\n0.426309 0.337927 0.615780 O\n0.571958 0.655884 0.380314 O\n0.571971 0.655904 0.880317 O\n",
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"formula_full": "Li10 Ti4 V6 O20",
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"spacegroup": 2
},
{
"id": "mp-556536",
"created_at": "2022-09-04T14:39:40.208085Z",
"structure_string": "Na2 Zr1 Cu2 S4\n1.0\n1.870231 6.872278 0.000000\n-1.870231 6.872278 0.000000\n0.000000 2.693194 6.558002\nNa Zr Cu S\n2 1 2 4\ndirect\n0.861475 0.861475 0.559594 Na\n0.138525 0.138525 0.440406 Na\n0.000000 0.000000 0.000000 Zr\n0.321251 0.321251 0.986381 Cu\n0.678749 0.678749 0.013619 Cu\n0.795806 0.795806 0.201159 S\n0.204194 0.204194 0.798841 S\n0.490120 0.490120 0.751218 S\n0.509880 0.509880 0.248782 S\n",
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],
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"volume": 168.5766857351447,
"volume_molar": 11.279917003903616,
"formula_full": "Na2 Zr1 Cu2 S4",
"formula_reduced": "Na2Zr(CuS2)2",
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"energy": -47.17073011,
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{
"id": "mp-1112892",
"created_at": "2022-09-04T14:40:00.125437Z",
"structure_string": "Cs2 In1 Bi1 Br6\n1.0\n0.000000 5.975294 5.975294\n5.975294 0.000000 5.975294\n5.975294 5.975294 0.000000\nCs In Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Bi\n0.758464 0.241536 0.241536 Br\n0.241536 0.241536 0.758464 Br\n0.241536 0.758464 0.758464 Br\n0.241536 0.758464 0.241536 Br\n0.758464 0.241536 0.758464 Br\n0.758464 0.758464 0.241536 Br\n",
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],
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"density": 4.160375222103025,
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"volume": 426.6854477512814,
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"formula_full": "Cs2 In1 Bi1 Br6",
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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": "Zr4 Mn8 Ag16 Mo24 O96\n1.0\n5.488457 0.000000 0.000000\n0.000000 19.317855 0.000000\n0.000000 0.000000 21.818844\nZr Mn Ag Mo O\n4 8 16 24 96\ndirect\n0.649417 0.000275 0.632124 Zr\n0.850583 0.999725 0.132124 Zr\n0.350583 0.500275 0.867876 Zr\n0.149417 0.499725 0.367876 Zr\n0.483590 0.962466 0.882901 Mn\n0.521738 0.266944 0.220034 Mn\n0.478262 0.766944 0.279966 Mn\n0.016410 0.037534 0.382901 Mn\n0.021738 0.233056 0.779966 Mn\n0.983590 0.537534 0.117099 Mn\n0.978262 0.733056 0.720034 Mn\n0.516410 0.462466 0.617099 Mn\n0.487453 0.787324 0.810492 Ag\n0.006890 0.220943 0.458860 Ag\n0.010128 0.223474 0.957127 Ag\n0.498474 0.921072 0.383905 Ag\n0.501526 0.421072 0.116095 Ag\n0.989872 0.723474 0.542873 Ag\n0.510128 0.276526 0.042873 Ag\n0.993110 0.720943 0.041140 Ag\n0.012547 0.212676 0.310492 Ag\n0.998474 0.578928 0.616095 Ag\n0.001526 0.078928 0.883905 Ag\n0.987453 0.712676 0.189508 Ag\n0.506890 0.279057 0.541140 Ag\n0.493110 0.779057 0.958860 Ag\n0.489872 0.776526 0.457127 Ag\n0.512547 0.287324 0.689508 Ag\n0.003637 0.175337 0.625311 Mo\n0.466054 0.813130 0.635178 Mo\n0.503637 0.324663 0.374689 Mo\n0.502383 0.092499 0.999850 Mo\n0.988372 0.396570 0.229401 Mo\n0.457681 0.586514 0.223576 Mo\n0.997617 0.907501 0.499850 Mo\n0.957681 0.913486 0.776424 Mo\n0.497617 0.592499 0.500150 Mo\n0.011628 0.896570 0.270599 Mo\n0.042319 0.413486 0.723576 Mo\n0.511628 0.603430 0.729401 Mo\n0.491638 0.086439 0.484488 Mo\n0.991638 0.413561 0.515512 Mo\n0.496363 0.824663 0.125311 Mo\n0.966054 0.686870 0.364822 Mo\n0.508362 0.586439 0.015512 Mo\n0.488372 0.103430 0.770599 Mo\n0.533946 0.313130 0.864822 Mo\n0.002383 0.407501 0.000150 Mo\n0.542319 0.086514 0.276424 Mo\n0.008362 0.913561 0.984488 Mo\n0.033946 0.186870 0.135178 Mo\n0.996363 0.675337 0.874689 Mo\n0.240851 0.368848 0.043711 O\n0.304808 0.159770 0.025019 O\n0.048958 0.957103 0.059573 O\n0.951042 0.457103 0.440427 O\n0.831562 0.466253 0.681740 O\n0.121989 0.454093 0.933383 O\n0.740851 0.131152 0.956289 O\n0.942674 0.591426 0.364751 O\n0.892016 0.333086 0.740174 O\n0.668438 0.533747 0.181740 O\n0.695066 0.317349 0.439994 O\n0.442674 0.908574 0.635249 O\n0.867929 0.952333 0.325595 O\n0.684766 0.031294 0.439522 O\n0.621989 0.045907 0.066617 O\n0.195192 0.840230 0.525019 O\n0.168438 0.966253 0.818260 O\n0.939595 0.447040 0.299323 O\n0.853736 0.207980 0.201453 O\n0.367929 0.547667 0.674405 O\n0.439595 0.052960 0.700677 O\n0.632071 0.047667 0.825595 O\n0.139139 0.717867 0.427520 O\n0.451042 0.042897 0.559573 O\n0.132071 0.452333 0.174405 O\n0.548958 0.542897 0.940427 O\n0.639139 0.782133 0.572480 O\n0.304934 0.817349 0.060006 O\n0.184766 0.468706 0.560478 O\n0.783184 0.638049 0.692836 O\n0.330779 0.037526 0.947858 O\n0.337977 0.663512 0.006096 O\n0.695668 0.894322 0.824188 O\n0.195066 0.182651 0.560006 O\n0.216816 0.138049 0.807164 O\n0.779167 0.606539 0.059821 O\n0.557326 0.408574 0.864751 O\n0.720833 0.393461 0.559821 O\n0.317739 0.234428 0.141711 O\n0.353736 0.292020 0.798547 O\n0.820669 0.701590 0.807961 O\n0.259149 0.631152 0.543711 O\n0.220833 0.106539 0.440179 O\n0.679331 0.298410 0.307961 O\n0.804808 0.340230 0.974981 O\n0.878011 0.954093 0.566617 O\n0.882385 0.087246 0.632383 O\n0.646264 0.792020 0.701453 O\n0.057326 0.091426 0.135249 O\n0.738369 0.763628 0.117277 O\n0.662023 0.163512 0.493904 O\n0.861173 0.956770 0.706479 O\n0.804934 0.682651 0.939994 O\n0.138827 0.456770 0.793521 O\n0.695192 0.659770 0.474981 O\n0.560405 0.552960 0.799323 O\n0.300431 0.671143 0.745603 O\n0.860861 0.217867 0.072480 O\n0.830779 0.462474 0.052142 O\n0.800431 0.828857 0.254397 O\n0.107984 0.833086 0.759826 O\n0.182261 0.765572 0.641711 O\n0.331562 0.033747 0.318260 O\n0.060405 0.947040 0.200677 O\n0.638827 0.043230 0.206479 O\n0.195668 0.605678 0.175812 O\n0.304332 0.394322 0.675812 O\n0.761631 0.236372 0.617277 O\n0.682261 0.734428 0.358289 O\n0.378011 0.545907 0.433383 O\n0.261631 0.263628 0.382723 O\n0.283184 0.861951 0.307164 O\n0.146264 0.707980 0.298547 O\n0.169221 0.962474 0.447858 O\n0.817739 0.265572 0.858289 O\n0.320669 0.798410 0.192039 O\n0.759149 0.868848 0.456289 O\n0.162023 0.336488 0.506096 O\n0.238369 0.736372 0.882723 O\n0.279167 0.893461 0.940179 O\n0.361173 0.543230 0.293521 O\n0.360861 0.282133 0.927520 O\n0.179331 0.201590 0.692039 O\n0.837977 0.836488 0.993904 O\n0.392016 0.166914 0.259826 O\n0.669221 0.537526 0.552142 O\n0.199569 0.328857 0.245603 O\n0.617615 0.912754 0.132383 O\n0.315234 0.531294 0.060478 O\n0.607984 0.666914 0.240174 O\n0.815234 0.968706 0.939522 O\n0.716816 0.361951 0.192836 O\n0.382385 0.412754 0.367617 O\n0.117615 0.587246 0.867617 O\n0.804332 0.105678 0.324188 O\n0.699569 0.171143 0.754397 O\n",
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}