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{
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{
"id": "mp-25414",
"created_at": "2022-09-04T14:46:36.719451Z",
"structure_string": "Li2 P2 W2 C2 O14\n1.0\n6.535484 0.000000 0.000000\n0.000000 5.167073 0.000000\n0.000000 0.695562 8.893352\nLi P W C O\n2 2 2 2 14\ndirect\n0.992953 0.260746 0.212325 Li\n0.492953 0.739254 0.787675 Li\n0.249544 0.714368 0.427073 P\n0.749544 0.285632 0.572927 P\n0.744855 0.792568 0.328509 W\n0.244855 0.207432 0.671491 W\n0.756456 0.717653 0.050252 C\n0.256456 0.282347 0.949748 C\n0.558319 0.184612 0.660774 O\n0.759263 0.951154 0.111909 O\n0.276659 0.474912 0.841212 O\n0.776659 0.525088 0.158788 O\n0.434746 0.775386 0.324667 O\n0.767749 0.159494 0.422253 O\n0.934746 0.224614 0.675333 O\n0.267749 0.840506 0.577747 O\n0.058319 0.815388 0.339226 O\n0.233510 0.413819 0.462481 O\n0.729145 0.691833 0.916277 O\n0.229145 0.308167 0.083723 O\n0.733510 0.586181 0.537519 O\n0.259263 0.048846 0.888091 O\n",
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"formula_full": "Li2 P2 W2 C2 O14",
"formula_reduced": "LiPWCO7",
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"spacegroup": 4
},
{
"id": "mp-770369",
"created_at": "2022-09-04T14:41:11.182336Z",
"structure_string": "Li2 Ni2 C2 S2 O14\n1.0\n6.479164 0.000000 0.000000\n0.000000 5.011235 0.000000\n0.000000 0.574944 8.593053\nLi Ni C S O\n2 2 2 2 14\ndirect\n0.496276 0.779628 0.777706 Li\n0.996276 0.220372 0.222294 Li\n0.246763 0.212691 0.650250 Ni\n0.746763 0.787309 0.349750 Ni\n0.253255 0.272957 0.930364 C\n0.753255 0.727043 0.069636 C\n0.752142 0.272956 0.580918 S\n0.252142 0.727044 0.419082 S\n0.723652 0.697281 0.928496 O\n0.259203 0.040633 0.872739 O\n0.274541 0.470976 0.826597 O\n0.934296 0.211324 0.676918 O\n0.569240 0.166853 0.668238 O\n0.265913 0.843568 0.573546 O\n0.726870 0.569392 0.551119 O\n0.226870 0.430608 0.448881 O\n0.765913 0.156432 0.426454 O\n0.069240 0.833147 0.331762 O\n0.434296 0.788676 0.323082 O\n0.774541 0.529024 0.173403 O\n0.759203 0.959367 0.127261 O\n0.223652 0.302719 0.071504 O\n",
"nsites": 22,
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"elements": [
"Li",
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"S",
"O"
],
"chemical_system": "C-Li-Ni-O-S",
"density": 2.6390347634870315,
"density_atomic": 0.07885177031336923,
"volume": 279.0045158475018,
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"formula_full": "Li2 Ni2 C2 S2 O14",
"formula_reduced": "LiNiCSO7",
"formula_anonymous": "ABCDE7",
"energy": -149.9476976,
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"band_gap": 0.3314,
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"updated_at": "2021-11-28T01:35:17.415000Z",
"spacegroup": 4
},
{
"id": "mp-1176660",
"created_at": "2022-09-04T14:39:14.287006Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n-6.214201 0.000000 0.000000\n0.199388 9.696638 0.000000\n-0.091816 -4.718273 -9.017935\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.017653 0.765719 0.763567 Li\n0.489451 0.759956 0.259609 Li\n0.512163 0.231234 0.737232 Li\n0.520291 0.240558 0.241716 Li\n0.751406 0.660610 0.932596 Mn\n0.744781 0.661872 0.434485 Mn\n0.244320 0.338204 0.567853 Mn\n0.253976 0.338755 0.066948 Mn\n0.254853 0.571680 0.924257 P\n0.249440 0.570728 0.424575 P\n0.754704 0.427174 0.575671 P\n0.743582 0.429230 0.075795 P\n0.744999 0.934850 0.609573 C\n0.736311 0.933638 0.106525 C\n0.239611 0.066536 0.889886 C\n0.285177 0.067311 0.392977 C\n0.771300 0.877398 0.962737 O\n0.743163 0.878368 0.463849 O\n0.223108 0.928546 0.797757 O\n0.770221 0.819259 0.644013 O\n0.303795 0.929789 0.301991 O\n0.723050 0.816991 0.141183 O\n0.061099 0.678125 0.947227 O\n0.448505 0.669695 0.914675 O\n0.048534 0.657613 0.419438 O\n0.436401 0.687258 0.441366 O\n0.799985 0.581072 0.717874 O\n0.242675 0.536201 0.559412 O\n0.715343 0.583719 0.219412 O\n0.283253 0.537128 0.058312 O\n0.725382 0.462658 0.940696 O\n0.231558 0.415080 0.781884 O\n0.713912 0.463653 0.444140 O\n0.277715 0.415954 0.281377 O\n0.941791 0.312506 0.539307 O\n0.556866 0.338854 0.596459 O\n0.561868 0.310700 0.065813 O\n0.950004 0.345427 0.073046 O\n0.263468 0.183399 0.856200 O\n0.722637 0.072246 0.700537 O\n0.289577 0.184766 0.359457 O\n0.715570 0.071628 0.195892 O\n0.256409 0.121821 0.537388 O\n0.232460 0.122090 0.035298 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.650779325069565,
"density_atomic": 0.08097278871808646,
"volume": 543.3924247464131,
"volume_molar": 7.43724015850138,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.66208808,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.934000Z",
"spacegroup": 1
},
{
"id": "mp-772044",
"created_at": "2022-09-04T14:47:10.498326Z",
"structure_string": "Na2 V2 Si2 C2 O14\n1.0\n6.426129 0.000000 0.000000\n0.000000 5.407741 0.000000\n0.000000 0.515931 9.047669\nNa V Si C O\n2 2 2 2 14\ndirect\n0.514186 0.764817 0.776121 Na\n0.014186 0.235183 0.223879 Na\n0.234085 0.201803 0.656224 V\n0.734085 0.798197 0.343776 V\n0.740158 0.275235 0.561955 Si\n0.240158 0.724765 0.438045 Si\n0.256540 0.277641 0.919886 C\n0.756540 0.722359 0.080114 C\n0.755489 0.689820 0.946863 O\n0.250418 0.056876 0.859828 O\n0.259529 0.453340 0.811161 O\n0.953103 0.213644 0.658636 O\n0.540125 0.205149 0.662333 O\n0.254367 0.894821 0.583502 O\n0.744149 0.568999 0.501902 O\n0.244149 0.431001 0.498098 O\n0.754367 0.105179 0.416498 O\n0.040125 0.794851 0.337667 O\n0.453103 0.786356 0.341364 O\n0.759529 0.546660 0.188839 O\n0.750418 0.943124 0.140172 O\n0.255489 0.310180 0.053137 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"V",
"Si",
"C",
"O"
],
"chemical_system": "C-Na-O-Si-V",
"density": 2.3874276476651906,
"density_atomic": 0.06997141462140519,
"volume": 314.4141092335427,
"volume_molar": 8.606572830610954,
"formula_full": "Na2 V2 Si2 C2 O14",
"formula_reduced": "NaVSiCO7",
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"energy": -171.46936263,
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"total_magnetization": 2.6e-06,
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"updated_at": "2021-11-28T01:37:52.704000Z",
"spacegroup": 4
},
{
"id": "mp-25406",
"created_at": "2022-09-04T14:47:21.699762Z",
"structure_string": "Li2 Fe2 P2 C2 O14\n1.0\n6.438912 0.000000 0.000000\n0.000000 5.212629 0.000000\n0.000000 0.628567 8.629733\nLi Fe P C O\n2 2 2 2 14\ndirect\n0.981034 0.702804 0.215755 Li\n0.481034 0.297196 0.784245 Li\n0.746945 0.286748 0.351516 Fe\n0.246945 0.713252 0.648484 Fe\n0.254199 0.233840 0.423632 P\n0.754199 0.766160 0.576368 P\n0.752087 0.221434 0.065485 C\n0.252087 0.778566 0.934515 C\n0.446710 0.294524 0.323090 O\n0.761334 0.448423 0.118229 O\n0.277159 0.966859 0.828539 O\n0.777159 0.033141 0.171461 O\n0.561981 0.673432 0.670647 O\n0.768241 0.636639 0.420257 O\n0.946710 0.705476 0.676910 O\n0.261334 0.551577 0.881771 O\n0.061981 0.326568 0.329353 O\n0.239529 0.937305 0.464180 O\n0.713981 0.188113 0.926166 O\n0.213981 0.811887 0.073834 O\n0.739529 0.062695 0.535820 O\n0.268241 0.363361 0.579743 O\n",
"nsites": 22,
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"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.4969107836694935,
"density_atomic": 0.07595493846782188,
"volume": 289.6454192944972,
"volume_molar": 7.928570388548554,
"formula_full": "Li2 Fe2 P2 C2 O14",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -164.94558841,
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"updated_at": "2021-11-28T01:38:04.979000Z",
"spacegroup": 4
},
{
"id": "mp-777065",
"created_at": "2022-09-04T14:45:18.274261Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.142494 0.000000 0.000000\n-1.429375 8.032264 0.000000\n-2.917559 -3.854381 9.157723\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.776278 0.734010 0.757277 Na\n0.480722 0.029356 0.756933 Na\n0.724908 0.753463 0.236444 Na\n0.223136 0.255658 0.237318 Na\n0.816583 0.066772 0.655873 Mn\n0.307724 0.558009 0.659396 Mn\n0.695108 0.431625 0.343138 Mn\n0.194549 0.932224 0.342880 Mn\n0.048306 0.795077 0.565326 P\n0.545910 0.297318 0.565583 P\n0.455749 0.699827 0.436043 P\n0.957068 0.201258 0.433254 P\n0.966439 0.224490 0.916911 C\n0.468098 0.725573 0.919847 C\n0.527839 0.281574 0.083352 C\n0.034244 0.775248 0.082537 C\n0.947439 0.697368 0.950925 O\n0.438862 0.205670 0.951858 O\n0.325903 0.585429 0.859921 O\n0.822045 0.080964 0.853505 O\n0.009538 0.268156 0.816143 O\n0.509740 0.767364 0.815023 O\n0.165238 0.722931 0.666849 O\n0.965135 0.907990 0.667402 O\n0.652758 0.210833 0.661094 O\n0.476638 0.419938 0.673188 O\n0.600039 0.846838 0.578012 O\n0.670734 0.420357 0.522391 O\n0.171697 0.919442 0.522192 O\n0.101651 0.348681 0.570426 O\n0.901810 0.649354 0.426295 O\n0.335395 0.571613 0.477924 O\n0.837070 0.073557 0.476732 O\n0.395546 0.155696 0.426928 O\n0.346408 0.780136 0.337547 O\n0.539812 0.588764 0.334185 O\n0.840517 0.274265 0.331962 O\n0.034308 0.083039 0.328708 O\n0.488133 0.236666 0.185922 O\n0.993349 0.731354 0.185268 O\n0.674891 0.418482 0.143723 O\n0.178885 0.915126 0.143667 O\n0.047667 0.302830 0.049276 O\n0.554040 0.807776 0.050826 O\n",
"nsites": 44,
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"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.69360563000004,
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"updated_at": "2021-11-28T01:36:57.651000Z",
"spacegroup": 1
},
{
"id": "mp-770237",
"created_at": "2022-09-04T14:40:25.452681Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.232254 0.000000 0.000000\n0.000000 8.373659 0.000000\n0.000000 0.748157 10.202424\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.530570 0.743300 0.876525 Li\n0.969430 0.743300 0.376525 Li\n0.030570 0.256700 0.623475 Li\n0.469430 0.256700 0.123475 Li\n0.252270 0.670044 0.602909 Mn\n0.247730 0.670044 0.102909 Mn\n0.752270 0.329956 0.897091 Mn\n0.747730 0.329956 0.397091 Mn\n0.753192 0.573799 0.637839 P\n0.746808 0.573799 0.137839 P\n0.253192 0.426201 0.862161 P\n0.246808 0.426201 0.362161 P\n0.250486 0.949378 0.644927 C\n0.249514 0.949378 0.144927 C\n0.750487 0.050622 0.855073 C\n0.749514 0.050622 0.355073 C\n0.243561 0.894796 0.527478 O\n0.735645 0.909458 0.830543 O\n0.256439 0.894796 0.027478 O\n0.272457 0.827792 0.735381 O\n0.764355 0.909458 0.330543 O\n0.227543 0.827792 0.235381 O\n0.942329 0.687988 0.597764 O\n0.556037 0.672329 0.590897 O\n0.943963 0.672329 0.090897 O\n0.557671 0.687988 0.097764 O\n0.277297 0.585356 0.928440 O\n0.740831 0.534471 0.789025 O\n0.222703 0.585356 0.428440 O\n0.759169 0.534471 0.289025 O\n0.240831 0.465529 0.710975 O\n0.777297 0.414644 0.571560 O\n0.259169 0.465529 0.210975 O\n0.722703 0.414644 0.071560 O\n0.056037 0.327671 0.909103 O\n0.442329 0.312012 0.902236 O\n0.443963 0.327671 0.409103 O\n0.057671 0.312012 0.402236 O\n0.772457 0.172208 0.764619 O\n0.235645 0.090542 0.669457 O\n0.727543 0.172208 0.264619 O\n0.743561 0.105204 0.972522 O\n0.264355 0.090542 0.169457 O\n0.756439 0.105204 0.472522 O\n",
"nsites": 44,
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"elements": [
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],
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"volume": 532.4315526633261,
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"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.51032473000004,
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"updated_at": "2021-11-28T01:34:48.300000Z",
"spacegroup": 14
},
{
"id": "mp-767688",
"created_at": "2022-09-04T14:39:33.230614Z",
"structure_string": "Na2 Nd2 P2 C2 O14\n1.0\n7.162643 0.000000 0.000000\n0.000000 5.298005 0.000000\n0.000000 0.084218 9.743011\nNa Nd P C O\n2 2 2 2 14\ndirect\n0.535971 0.770528 0.769177 Na\n0.035971 0.229472 0.230823 Na\n0.221208 0.220495 0.626633 Nd\n0.721208 0.779505 0.373367 Nd\n0.728327 0.284406 0.583535 P\n0.228327 0.715594 0.416465 P\n0.278649 0.276042 0.929151 C\n0.778649 0.723958 0.070849 C\n0.738870 0.688487 0.945535 O\n0.288872 0.050618 0.880954 O\n0.302891 0.459989 0.843249 O\n0.905428 0.211722 0.664111 O\n0.554040 0.152834 0.644161 O\n0.249158 0.789853 0.571783 O\n0.698735 0.576403 0.584200 O\n0.198735 0.423597 0.415800 O\n0.749158 0.210147 0.428217 O\n0.054040 0.847166 0.355839 O\n0.405428 0.788278 0.335889 O\n0.802891 0.540011 0.156751 O\n0.788872 0.949382 0.119046 O\n0.238870 0.311513 0.054465 O\n",
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],
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"formula_full": "Na2 Nd2 P2 C2 O14",
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"spacegroup": 4
},
{
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"structure_string": "Li2 Ti2 P2 C2 O14\n1.0\n6.336385 0.000000 0.000000\n0.000000 5.686126 0.000000\n0.000000 0.467426 8.579496\nLi Ti P C O\n2 2 2 2 14\ndirect\n0.895682 0.247754 0.165189 Li\n0.395682 0.752246 0.834811 Li\n0.774335 0.786296 0.338042 Ti\n0.274335 0.213704 0.661958 Ti\n0.276039 0.735633 0.456278 P\n0.776039 0.264367 0.543722 P\n0.736302 0.737815 0.055322 C\n0.236302 0.262185 0.944678 C\n0.579476 0.203071 0.642808 O\n0.766091 0.942304 0.120460 O\n0.268049 0.436875 0.835996 O\n0.768049 0.563125 0.164004 O\n0.471168 0.796126 0.355217 O\n0.782272 0.123170 0.394208 O\n0.971168 0.203874 0.644783 O\n0.282272 0.876830 0.605792 O\n0.079476 0.796929 0.357192 O\n0.275358 0.470000 0.507583 O\n0.678429 0.711387 0.920752 O\n0.178429 0.288613 0.079248 O\n0.775358 0.530000 0.492417 O\n0.266091 0.057696 0.879540 O\n",
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"formula_reduced": "LiTiPCO7",
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{
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"created_at": "2022-09-04T14:42:14.357600Z",
"structure_string": "Li2 Mn2 C2 S2 O14\n1.0\n6.804861 0.000000 0.000000\n0.000000 5.089238 0.000000\n0.000000 0.719214 8.677696\nLi Mn C S O\n2 2 2 2 14\ndirect\n0.477004 0.788841 0.816206 Li\n0.977004 0.211159 0.183794 Li\n0.253127 0.226822 0.654003 Mn\n0.753127 0.773178 0.345997 Mn\n0.249003 0.280641 0.927225 C\n0.749003 0.719359 0.072775 C\n0.756963 0.252460 0.582958 S\n0.256963 0.747540 0.417042 S\n0.708589 0.690707 0.937261 O\n0.259492 0.049599 0.866644 O\n0.278184 0.476208 0.818608 O\n0.934394 0.200942 0.675034 O\n0.581948 0.158896 0.671647 O\n0.267684 0.872100 0.567157 O\n0.735765 0.545371 0.541130 O\n0.235765 0.454629 0.458870 O\n0.767684 0.127900 0.432843 O\n0.081948 0.841104 0.328353 O\n0.434394 0.799058 0.324966 O\n0.778184 0.523792 0.181392 O\n0.759492 0.950401 0.133356 O\n0.208589 0.309293 0.062739 O\n",
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"formula_full": "Li2 Mn2 C2 S2 O14",
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{
"id": "mp-768209",
"created_at": "2022-09-04T14:45:18.696089Z",
"structure_string": "Na2 Sn2 P2 C2 O14\n1.0\n6.587769 0.000000 0.000000\n0.000000 5.331940 0.000000\n0.000000 0.267050 8.788471\nNa Sn P C O\n2 2 2 2 14\ndirect\n0.250000 0.770681 0.085473 Na\n0.750000 0.229319 0.914527 Na\n0.750000 0.780383 0.332209 Sn\n0.250000 0.219617 0.667791 Sn\n0.250000 0.724563 0.430541 P\n0.750000 0.275437 0.569459 P\n0.750000 0.702822 0.046290 C\n0.250000 0.297178 0.953710 C\n0.250000 0.332758 0.092357 O\n0.750000 0.932339 0.106121 O\n0.750000 0.520393 0.153928 O\n0.066186 0.788221 0.325926 O\n0.433814 0.788221 0.325926 O\n0.750000 0.127616 0.421796 O\n0.250000 0.440597 0.474940 O\n0.750000 0.559403 0.525060 O\n0.250000 0.872384 0.578204 O\n0.566186 0.211779 0.674074 O\n0.933814 0.211779 0.674074 O\n0.250000 0.479607 0.846072 O\n0.250000 0.067661 0.893879 O\n0.750000 0.667242 0.907643 O\n",
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"formula_full": "Na2 Sn2 P2 C2 O14",
"formula_reduced": "NaSnPCO7",
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},
{
"id": "mp-768121",
"created_at": "2022-09-04T14:39:24.611713Z",
"structure_string": "Na2 Sb2 P2 C2 O14\n1.0\n6.662999 0.000000 0.000000\n0.000000 5.547128 0.000000\n0.000000 0.203343 9.220941\nNa Sb P C O\n2 2 2 2 14\ndirect\n0.486487 0.237996 0.783724 Na\n0.986487 0.762004 0.216276 Na\n0.760533 0.791889 0.648200 Sb\n0.260533 0.208111 0.351800 Sb\n0.256436 0.721299 0.573921 P\n0.756436 0.278701 0.426079 P\n0.739715 0.721552 0.922891 C\n0.239715 0.278448 0.077109 C\n0.249277 0.308344 0.945410 O\n0.744578 0.938944 0.853131 O\n0.727506 0.541532 0.827222 O\n0.075559 0.799262 0.669518 O\n0.439211 0.831658 0.654466 O\n0.739099 0.167113 0.582976 O\n0.279448 0.445509 0.562247 O\n0.779448 0.554491 0.437753 O\n0.239099 0.832887 0.417024 O\n0.939211 0.168342 0.345534 O\n0.575559 0.200738 0.330482 O\n0.227506 0.458468 0.172778 O\n0.244578 0.061056 0.146869 O\n0.749277 0.691656 0.054590 O\n",
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]
}