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{
"id": "mp-1222062",
"created_at": "2022-09-04T14:40:54.114377Z",
"structure_string": "Mn1 Cd1 Cu4 Ge2 Se8\n1.0\n0.000000 0.012698 -6.637132\n0.000000 -6.916036 0.013290\n-8.135523 0.000000 0.000000\nMn Cd Cu Ge Se\n1 1 4 2 8\ndirect\n0.303273 0.340335 0.000000 Mn\n0.804009 0.659863 0.500000 Cd\n0.303831 0.824938 0.247847 Cu\n0.303831 0.824938 0.752153 Cu\n0.800511 0.177004 0.247701 Cu\n0.800511 0.177004 0.752299 Cu\n0.307552 0.323066 0.500000 Ge\n0.807389 0.673341 0.000000 Ge\n0.435267 0.157554 0.255340 Se\n0.435267 0.157554 0.744660 Se\n0.938929 0.850510 0.234109 Se\n0.938929 0.850510 0.765891 Se\n0.941056 0.298066 0.500000 Se\n0.438063 0.683003 0.000000 Se\n0.401166 0.663475 0.500000 Se\n0.920415 0.338839 0.000000 Se\n",
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"formula_full": "Mn1 Cd1 Cu4 Ge2 Se8",
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"updated_at": "2021-11-28T01:34:59.880000Z",
"spacegroup": 6
},
{
"id": "mp-1221832",
"created_at": "2022-09-04T14:46:02.684973Z",
"structure_string": "Mn1 Cd1 Cu4 Sn2 Se8\n1.0\n2.923344 6.487672 0.000000\n-2.923344 6.487672 0.000000\n0.000000 5.252997 10.441837\nMn Cd Cu Sn Se\n1 1 4 2 8\ndirect\n0.999865 0.000135 0.000000 Mn\n0.999780 0.000220 0.500000 Cd\n0.750290 0.748787 0.875744 Cu\n0.749599 0.751280 0.374324 Cu\n0.251213 0.249710 0.124256 Cu\n0.248720 0.250401 0.625676 Cu\n0.499782 0.500135 0.751823 Sn\n0.499865 0.500218 0.248177 Sn\n0.602403 0.112616 0.699271 Se\n0.620975 0.107738 0.189280 Se\n0.107410 0.621730 0.945972 Se\n0.113431 0.601247 0.443669 Se\n0.378270 0.892590 0.054028 Se\n0.398753 0.886569 0.556331 Se\n0.887384 0.397597 0.300729 Se\n0.892262 0.379025 0.810720 Se\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cd-Cu-Mn-Se-Sn",
"density": 5.410982938518827,
"density_atomic": 0.04039654932837052,
"volume": 396.07343364754155,
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"formula_full": "Mn1 Cd1 Cu4 Sn2 Se8",
"formula_reduced": "MnCdCu4(SnSe4)2",
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"energy": -71.76886845,
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"updated_at": "2021-11-28T01:37:16.931000Z",
"spacegroup": 5
},
{
"id": "mp-758293",
"created_at": "2022-09-04T14:40:30.889231Z",
"structure_string": "Mn3 Co1 Cu2 P6 O24\n1.0\n8.490443 -0.007397 -0.005221\n4.220976 -7.346289 0.000000\n4.220976 -2.460516 -6.921981\nMn Co Cu P O\n3 1 2 6 24\ndirect\n0.073078 0.642308 0.642308 Mn\n0.425194 0.858269 0.858269 Mn\n0.926564 0.357812 0.357812 Mn\n0.578088 0.140638 0.140638 Co\n0.994193 0.001936 0.001936 Cu\n0.499303 0.500232 0.500232 Cu\n0.253024 0.249036 0.535163 P\n0.253024 0.962776 0.249036 P\n0.253024 0.535163 0.962776 P\n0.749197 0.458964 0.039036 P\n0.749197 0.039036 0.752803 P\n0.749197 0.752803 0.458964 P\n0.064165 0.123083 0.302686 O\n0.064165 0.510067 0.123083 O\n0.064165 0.302686 0.510067 O\n0.235952 0.082127 0.736403 O\n0.438127 0.197870 0.374195 O\n0.262948 0.419565 0.554037 O\n0.235952 0.945518 0.082127 O\n0.262948 0.763450 0.419565 O\n0.563865 0.623078 0.010380 O\n0.262948 0.554037 0.763450 O\n0.762172 0.261470 0.055666 O\n0.563865 0.010380 0.802677 O\n0.438127 0.989808 0.197870 O\n0.235952 0.736403 0.945518 O\n0.736459 0.445399 0.236603 O\n0.438127 0.374195 0.989808 O\n0.736459 0.236603 0.581539 O\n0.762172 0.055666 0.920694 O\n0.736459 0.581539 0.445399 O\n0.563865 0.802677 0.623078 O\n0.762172 0.920694 0.261470 O\n0.935286 0.698259 0.489785 O\n0.935286 0.489785 0.876670 O\n0.935286 0.876670 0.698259 O\n",
"nsites": 36,
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"elements": [
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"P",
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],
"chemical_system": "Co-Cu-Mn-O-P",
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"volume_molar": 7.2169108106716005,
"formula_full": "Mn3 Co1 Cu2 P6 O24",
"formula_reduced": "Mn3CoCu2(PO4)6",
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"energy": -270.62251913,
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"updated_at": "2021-11-28T01:35:01.089000Z",
"spacegroup": 146
},
{
"id": "mp-1222130",
"created_at": "2022-09-04T14:44:24.801880Z",
"structure_string": "Mn1 Co4 Cu10 Sn5 S20\n1.0\n5.404676 0.000000 0.000000\n0.000000 5.404676 0.000000\n2.702339 2.702339 27.100483\nMn Co Cu Sn S\n1 4 10 5 20\ndirect\n0.450000 0.950000 0.100000 Mn\n0.849999 0.349999 0.300001 Co\n0.250000 0.750000 0.500000 Co\n0.650000 0.150000 0.700000 Co\n0.050001 0.550001 0.899999 Co\n0.950000 0.450000 0.100000 Cu\n0.349957 0.849957 0.300085 Cu\n0.749998 0.249998 0.500004 Cu\n0.150002 0.650002 0.699996 Cu\n0.550043 0.050043 0.899915 Cu\n0.000281 0.000281 0.999438 Cu\n0.399719 0.399719 0.200562 Cu\n0.800002 0.800002 0.399995 Cu\n0.200000 0.200000 0.600000 Cu\n0.599998 0.599998 0.800005 Cu\n0.500488 0.500488 0.999024 Sn\n0.899512 0.899512 0.200976 Sn\n0.299989 0.299989 0.400022 Sn\n0.700000 0.700000 0.600000 Sn\n0.100011 0.100011 0.799978 Sn\n0.183026 0.195210 0.148715 S\n0.594388 0.586648 0.346530 S\n0.994471 0.986781 0.546518 S\n0.394484 0.386793 0.746509 S\n0.793561 0.787031 0.946306 S\n0.668258 0.656074 0.148715 S\n0.059082 0.066823 0.346530 S\n0.459011 0.466701 0.546518 S\n0.859007 0.866697 0.746509 S\n0.260132 0.266663 0.946306 S\n0.204790 0.731742 0.051285 S\n0.612969 0.139868 0.253694 S\n0.013207 0.540993 0.453491 S\n0.413219 0.940989 0.653482 S\n0.813352 0.340918 0.853470 S\n0.743926 0.216974 0.051285 S\n0.133337 0.606439 0.253694 S\n0.533303 0.005516 0.453491 S\n0.933299 0.405529 0.653482 S\n0.333177 0.805612 0.853470 S\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Co-Cu-Mn-S-Sn",
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"volume": 791.6192729032969,
"volume_molar": 11.918106724381268,
"formula_full": "Mn1 Co4 Cu10 Sn5 S20",
"formula_reduced": "MnCo4Cu10(SnS4)5",
"formula_anonymous": "AB4C5D10E20",
"energy": -204.72139294,
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"updated_at": "2021-11-28T01:36:43.135000Z",
"spacegroup": 82
},
{
"id": "mp-1221868",
"created_at": "2022-09-04T14:40:51.909399Z",
"structure_string": "Mn1 Co1 Cu4 Sn2 S8\n1.0\n5.435364 0.000000 0.000000\n-2.715052 6.097594 0.000000\n-2.715077 -1.258433 9.731470\nMn Co Cu Sn S\n1 1 4 2 8\ndirect\n0.374994 0.625022 0.124706 Mn\n0.874919 0.125014 0.625188 Co\n0.623666 0.373494 0.873263 Cu\n0.126117 0.876391 0.376614 Cu\n0.997145 0.000393 0.998473 Cu\n0.502738 0.499663 0.501458 Cu\n0.251020 0.750284 0.747986 Sn\n0.748728 0.249746 0.252050 Sn\n0.424055 0.307332 0.050721 S\n0.918563 0.821295 0.553504 S\n0.205940 0.577533 0.321327 S\n0.713795 0.080441 0.812179 S\n0.307253 0.414390 0.683289 S\n0.829199 0.930487 0.186070 S\n0.043833 0.685341 0.941895 S\n0.558036 0.183174 0.451276 S\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.438011050393777,
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"volume": 322.52663524040554,
"volume_molar": 12.139379976668117,
"formula_full": "Mn1 Co1 Cu4 Sn2 S8",
"formula_reduced": "MnCoCu4(SnS4)2",
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"energy": -83.64824455,
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"updated_at": "2021-11-28T01:35:22.161000Z",
"spacegroup": 1
},
{
"id": "mp-510728",
"created_at": "2022-09-04T14:40:19.280029Z",
"structure_string": "Mn1 Co1 H18 C6 N12\n1.0\n4.891526 -5.549599 0.000000\n4.891526 5.549599 0.000000\n-1.404680 0.000000 7.263054\nMn Co H C N\n1 1 18 6 12\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.867622 0.305301 0.044912 H\n0.044912 0.867622 0.305301 H\n0.305301 0.044912 0.867622 H\n0.132378 0.694699 0.955088 H\n0.955088 0.132378 0.694699 H\n0.694699 0.955088 0.132378 H\n0.876745 0.215166 0.237676 H\n0.237676 0.876745 0.215166 H\n0.215166 0.237676 0.876745 H\n0.123255 0.784834 0.762324 H\n0.762324 0.123255 0.784834 H\n0.784834 0.762324 0.123255 H\n0.064996 0.325714 0.182488 H\n0.182488 0.064996 0.325714 H\n0.325714 0.182488 0.064996 H\n0.935004 0.674286 0.817512 H\n0.817512 0.935004 0.674286 H\n0.674286 0.817512 0.935004 H\n0.449169 0.732910 0.629079 C\n0.629079 0.449169 0.732910 C\n0.732910 0.629079 0.449169 C\n0.550831 0.267090 0.370921 C\n0.370921 0.550831 0.267090 C\n0.267090 0.370921 0.550831 C\n0.947900 0.235459 0.129597 N\n0.129597 0.947901 0.235459 N\n0.235459 0.129597 0.947900 N\n0.052100 0.764541 0.870403 N\n0.870403 0.052100 0.764541 N\n0.764541 0.870403 0.052100 N\n0.419850 0.870557 0.711383 N\n0.711383 0.419850 0.870557 N\n0.870557 0.711383 0.419850 N\n0.580150 0.129443 0.288617 N\n0.288617 0.580150 0.129443 N\n0.129443 0.288617 0.580150 N\n",
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],
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"density": 1.5671916360383338,
"density_atomic": 0.09636700425066012,
"volume": 394.3258410436651,
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"formula_full": "Mn1 Co1 H18 C6 N12",
"formula_reduced": "MnCoH18(CN2)6",
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"energy": -241.63798063,
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"updated_at": "2021-11-28T01:34:52.467000Z",
"spacegroup": 148
},
{
"id": "mp-1176478",
"created_at": "2022-09-04T14:46:54.816806Z",
"structure_string": "Mn3 Co1 Ni2 P6 O24\n1.0\n7.241328 -4.280666 0.000000\n7.241328 4.280666 0.000000\n4.710840 0.000000 6.969141\nMn Co Ni P O\n3 1 2 6 24\ndirect\n0.141703 0.141703 0.141703 Mn\n0.358456 0.358456 0.358456 Mn\n0.642283 0.642283 0.642283 Mn\n0.856646 0.856646 0.856646 Co\n0.997889 0.997889 0.997889 Ni\n0.500813 0.500813 0.500813 Ni\n0.750062 0.043672 0.455785 P\n0.043672 0.455785 0.750062 P\n0.455785 0.750062 0.043672 P\n0.542862 0.249296 0.959529 P\n0.959529 0.542862 0.249296 P\n0.249296 0.959529 0.542862 P\n0.312977 0.121194 0.506113 O\n0.506113 0.312977 0.121194 O\n0.909612 0.060219 0.254583 O\n0.121194 0.506113 0.312977 O\n0.812752 0.012707 0.613332 O\n0.584626 0.244619 0.442602 O\n0.060219 0.254583 0.909612 O\n0.244619 0.442602 0.584626 O\n0.383291 0.188144 0.990531 O\n0.442602 0.584626 0.244619 O\n0.741495 0.090200 0.943584 O\n0.990531 0.383291 0.188144 O\n0.012707 0.613332 0.812752 O\n0.254583 0.909612 0.060219 O\n0.554029 0.413774 0.760228 O\n0.613332 0.812752 0.012707 O\n0.760228 0.554029 0.413774 O\n0.943584 0.741495 0.090200 O\n0.413774 0.760228 0.554029 O\n0.188144 0.990531 0.383291 O\n0.885463 0.488176 0.686753 O\n0.090200 0.943584 0.741495 O\n0.488176 0.686753 0.885463 O\n0.686753 0.885463 0.488176 O\n",
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],
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"formula_full": "Mn3 Co1 Ni2 P6 O24",
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"spacegroup": 146
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{
"id": "mp-758256",
"created_at": "2022-09-04T14:44:04.034112Z",
"structure_string": "Mn3 Co2 Ni1 P6 O24\n1.0\n7.261544 -4.286845 0.000000\n7.261544 4.286845 0.000000\n4.730810 0.000000 6.980438\nMn Co Ni P O\n3 2 1 6 24\ndirect\n0.641511 0.641511 0.641511 Mn\n0.858596 0.858596 0.858596 Mn\n0.357531 0.357531 0.357531 Mn\n0.003541 0.003541 0.003541 Co\n0.499860 0.499860 0.499860 Co\n0.142106 0.142106 0.142106 Ni\n0.543599 0.957155 0.249342 P\n0.249342 0.543599 0.957155 P\n0.957155 0.249342 0.543599 P\n0.039583 0.748549 0.458086 P\n0.748549 0.458086 0.039583 P\n0.458086 0.039583 0.748549 P\n0.310339 0.511585 0.117780 O\n0.117780 0.310339 0.511585 O\n0.511585 0.117780 0.310339 O\n0.749067 0.939942 0.091154 O\n0.391571 0.984849 0.185927 O\n0.562195 0.755861 0.413747 O\n0.091154 0.749067 0.939942 O\n0.413747 0.562195 0.755861 O\n0.007891 0.812370 0.616336 O\n0.755861 0.413747 0.562195 O\n0.055345 0.904026 0.257381 O\n0.812370 0.616336 0.007891 O\n0.185927 0.391571 0.984849 O\n0.939942 0.091154 0.749067 O\n0.239678 0.585123 0.447437 O\n0.984849 0.185927 0.391571 O\n0.585123 0.447437 0.239678 O\n0.904026 0.257381 0.055345 O\n0.447437 0.239678 0.585123 O\n0.616336 0.007891 0.812370 O\n0.257381 0.055345 0.904026 O\n0.499783 0.881135 0.680004 O\n0.881135 0.680004 0.499783 O\n0.680004 0.499783 0.881135 O\n",
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],
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"formula_full": "Mn3 Co2 Ni1 P6 O24",
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},
{
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{
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"structure_string": "Mn3 Co2 Sn1 P6 O24\n1.0\n7.384638 -4.320659 0.000000\n7.384638 4.320659 0.000000\n4.856674 0.000000 7.043698\nMn Co Sn P O\n3 2 1 6 24\ndirect\n0.356218 0.356218 0.356218 Mn\n0.144362 0.144362 0.144362 Mn\n0.643105 0.643105 0.643105 Mn\n0.004027 0.004027 0.004027 Co\n0.500001 0.500001 0.500001 Co\n0.856502 0.856502 0.856502 Sn\n0.747953 0.046284 0.449967 P\n0.046284 0.449967 0.747953 P\n0.449967 0.747953 0.046284 P\n0.540884 0.254607 0.956377 P\n0.956377 0.540884 0.254607 P\n0.254607 0.956377 0.540884 P\n0.885481 0.489222 0.689879 O\n0.489222 0.689879 0.885481 O\n0.689879 0.885481 0.489222 O\n0.910043 0.062492 0.254633 O\n0.811791 0.015849 0.605518 O\n0.586731 0.244355 0.436795 O\n0.062492 0.254633 0.910043 O\n0.244355 0.436795 0.586731 O\n0.387704 0.187616 0.990713 O\n0.436795 0.586731 0.244355 O\n0.741371 0.092774 0.942604 O\n0.990713 0.387704 0.187616 O\n0.015849 0.605518 0.811791 O\n0.254633 0.910043 0.062492 O\n0.556753 0.413623 0.758070 O\n0.605518 0.811791 0.015849 O\n0.758070 0.556753 0.413623 O\n0.942604 0.741371 0.092774 O\n0.413623 0.758070 0.556753 O\n0.187616 0.990713 0.387704 O\n0.092774 0.942604 0.741371 O\n0.318885 0.112642 0.504167 O\n0.504167 0.318885 0.112642 O\n0.112642 0.504167 0.318885 O\n",
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"elements": [
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"formula_full": "Mn3 Co2 Sn1 P6 O24",
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{
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"structure_string": "Mn3 Co1 Sn2 P6 O24\n1.0\n7.378533 -4.389171 0.000000\n7.378533 4.389171 0.000000\n4.767605 0.000000 7.139854\nMn Co Sn P O\n3 1 2 6 24\ndirect\n0.348378 0.348378 0.348378 Mn\n0.150605 0.150605 0.150605 Mn\n0.649827 0.649827 0.649827 Mn\n0.848979 0.848979 0.848979 Co\n0.999170 0.999170 0.999170 Sn\n0.500162 0.500162 0.500162 Sn\n0.452871 0.751623 0.048354 P\n0.751623 0.048354 0.452871 P\n0.048354 0.452871 0.751623 P\n0.946234 0.553416 0.248842 P\n0.248842 0.946234 0.553416 P\n0.553416 0.248842 0.946234 P\n0.676139 0.904311 0.487382 O\n0.904311 0.487382 0.676139 O\n0.487382 0.676139 0.904311 O\n0.249381 0.904185 0.065586 O\n0.605042 0.826968 0.001734 O\n0.439473 0.601596 0.250450 O\n0.904185 0.065586 0.249381 O\n0.601596 0.250450 0.439473 O\n0.982207 0.403111 0.180058 O\n0.250450 0.439473 0.601596 O\n0.927761 0.754893 0.090820 O\n0.180058 0.982207 0.403111 O\n0.826968 0.001734 0.605042 O\n0.065586 0.249381 0.904185 O\n0.743440 0.572263 0.401079 O\n0.001734 0.605042 0.826968 O\n0.401079 0.743440 0.572263 O\n0.090820 0.927761 0.754893 O\n0.572263 0.401079 0.743440 O\n0.403111 0.180058 0.982207 O\n0.754893 0.090820 0.927761 O\n0.522143 0.319408 0.092085 O\n0.092085 0.522143 0.319408 O\n0.319408 0.092085 0.522143 O\n",
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{
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"structure_string": "Mn3 Cr1 Co2 P6 O24\n1.0\n7.324627 -4.288736 0.000000\n7.324627 4.288736 0.000000\n4.813474 0.000000 6.990986\nMn Cr Co P O\n3 1 2 6 24\ndirect\n0.642132 0.642132 0.642132 Mn\n0.857691 0.857691 0.857691 Mn\n0.357392 0.357392 0.357392 Mn\n0.140829 0.140829 0.140829 Cr\n0.000118 0.000118 0.000118 Co\n0.499353 0.499353 0.499353 Co\n0.542383 0.958751 0.250000 P\n0.250000 0.542383 0.958751 P\n0.958751 0.250000 0.542383 P\n0.039621 0.749709 0.459022 P\n0.749709 0.459022 0.039621 P\n0.459022 0.039621 0.749709 P\n0.308023 0.512217 0.118202 O\n0.118202 0.308023 0.512217 O\n0.512217 0.118202 0.308023 O\n0.742647 0.939722 0.089813 O\n0.385466 0.991219 0.189885 O\n0.555641 0.759621 0.417143 O\n0.089813 0.742647 0.939722 O\n0.417143 0.555641 0.759621 O\n0.009552 0.808076 0.617983 O\n0.759621 0.417143 0.555641 O\n0.054984 0.910635 0.261018 O\n0.808076 0.617983 0.009552 O\n0.189885 0.385466 0.991219 O\n0.939722 0.089813 0.742647 O\n0.238292 0.585749 0.444769 O\n0.991219 0.189885 0.385466 O\n0.585749 0.444769 0.238292 O\n0.910635 0.261018 0.054984 O\n0.444769 0.238292 0.585749 O\n0.617983 0.009552 0.808076 O\n0.261018 0.054984 0.910635 O\n0.495425 0.879723 0.687207 O\n0.879723 0.687207 0.495425 O\n0.687207 0.495425 0.879723 O\n",
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]
}