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{
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{
"id": "mp-779887",
"created_at": "2022-09-04T14:40:57.687271Z",
"structure_string": "Li4 Cr2 P4 O16\n1.0\n4.908140 0.167749 0.030053\n-0.343626 8.233872 0.018064\n-1.980287 -3.739837 7.576749\nLi Cr P O\n4 2 4 16\ndirect\n0.136759 0.911314 0.694365 Li\n0.382575 0.610707 0.409693 Li\n0.617425 0.389293 0.590307 Li\n0.863241 0.088686 0.305635 Li\n0.276146 0.768097 0.052105 Cr\n0.723854 0.231903 0.947895 Cr\n0.148026 0.323439 0.755137 P\n0.308410 0.199662 0.183931 P\n0.691590 0.800338 0.816069 P\n0.851974 0.676561 0.244863 P\n0.019692 0.836024 0.876091 O\n0.118639 0.515070 0.882953 O\n0.021144 0.722997 0.434021 O\n0.996911 0.815208 0.195133 O\n0.460224 0.287239 0.762235 O\n0.568742 0.969938 0.804308 O\n0.579869 0.745628 0.942566 O\n0.592369 0.642457 0.636745 O\n0.407631 0.357543 0.363255 O\n0.420131 0.254372 0.057434 O\n0.431258 0.030062 0.195692 O\n0.539776 0.712761 0.237765 O\n0.003089 0.184792 0.804867 O\n0.978856 0.277003 0.565979 O\n0.881361 0.484930 0.117047 O\n0.980308 0.163976 0.123909 O\n",
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"spacegroup": 2
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{
"id": "mp-10581",
"created_at": "2022-09-04T14:40:57.690232Z",
"structure_string": "Nd1 Al2 Ge2\n1.0\n2.158344 -3.738362 0.000000\n2.158344 3.738362 0.000000\n0.000000 0.000000 6.847122\nNd Al Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.666667 0.333333 0.357074 Al\n0.333333 0.666667 0.642926 Al\n0.666667 0.333333 0.733121 Ge\n0.333333 0.666667 0.266879 Ge\n",
"nsites": 5,
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"density": 5.161986823930495,
"density_atomic": 0.0452511816803282,
"volume": 110.49435206624942,
"volume_molar": 13.308250826559018,
"formula_full": "Nd1 Al2 Ge2",
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"energy": -23.723312830000005,
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"updated_at": "2021-11-28T01:34:57.783000Z",
"spacegroup": 164
},
{
"id": "mp-1079435",
"created_at": "2022-09-04T14:40:57.692155Z",
"structure_string": "Er3 Mg3 Pd3\n1.0\n3.734806 -6.468874 0.000000\n3.734806 6.468874 0.000000\n0.000000 0.000000 4.012345\nEr Mg Pd\n3 3 3\ndirect\n0.414361 0.414361 0.500000 Er\n0.585639 0.000000 0.500000 Er\n0.000000 0.585639 0.500000 Er\n0.754666 0.754666 0.000000 Mg\n0.245334 0.000000 0.000000 Mg\n0.000000 0.245334 0.000000 Mg\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Er-Mg-Pd",
"density": 7.656641158549358,
"density_atomic": 0.04642132210608099,
"volume": 193.87642556654023,
"volume_molar": 12.972790275637424,
"formula_full": "Er3 Mg3 Pd3",
"formula_reduced": "ErMgPd",
"formula_anonymous": "ABC",
"energy": -40.32932196,
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"updated_at": "2021-11-28T01:35:00.079000Z",
"spacegroup": 189
},
{
"id": "mp-1064715",
"created_at": "2022-09-04T14:40:57.823769Z",
"structure_string": "Na1 N3\n1.0\n3.028564 1.131918 -1.849414\n3.028564 -1.131918 -1.849414\n0.719563 0.000000 -6.455459\nNa N\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 N\n0.893305 0.893305 0.704109 N\n0.106695 0.106695 0.295891 N\n",
"nsites": 4,
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"elements": [
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"density": 2.617188694370652,
"density_atomic": 0.096976529213088,
"volume": 41.247093832475066,
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"formula_full": "Na1 N3",
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"updated_at": "2021-11-28T01:35:00.369000Z",
"spacegroup": 12
},
{
"id": "mp-1641158",
"created_at": "2022-09-04T14:40:57.696757Z",
"structure_string": "Sr12 Ti6 Fe2 O28\n1.0\n3.946415 3.946381 0.000000\n-3.946448 3.946413 -0.000002\n0.000005 -0.000003 20.371505\nSr Ti Fe O\n12 6 2 28\ndirect\n0.499998 0.999997 0.186302 Sr\n0.000003 0.500000 0.186287 Sr\n0.000001 0.000001 0.682370 Sr\n0.500000 0.500003 0.682367 Sr\n0.000004 0.000005 0.319389 Sr\n0.500000 0.500001 0.319389 Sr\n0.499999 0.999996 0.815128 Sr\n0.999997 0.499999 0.815128 Sr\n0.499996 0.999998 0.000762 Sr\n0.999997 0.499993 0.000769 Sr\n0.000000 0.000000 0.496264 Sr\n0.500003 0.499998 0.496265 Sr\n0.999997 0.999991 0.902199 Ti\n0.499994 0.499995 0.902199 Ti\n0.999998 0.999996 0.099449 Ti\n0.499994 0.499998 0.099449 Ti\n0.499999 0.000000 0.595952 Ti\n0.000001 0.500002 0.595916 Ti\n0.999996 0.499994 0.402463 Fe\n0.500016 0.999978 0.402494 Fe\n0.500000 0.000006 0.307709 O\n0.000007 0.499993 0.307663 O\n0.999998 0.000002 0.805303 O\n0.500002 0.500001 0.805302 O\n0.999996 0.000004 0.195631 O\n0.500001 0.500005 0.195631 O\n0.500002 0.000001 0.692090 O\n0.999996 0.500003 0.692086 O\n0.000006 0.999996 0.000575 O\n0.499997 0.500007 0.000576 O\n0.500001 0.000005 0.497854 O\n0.000001 0.500003 0.497871 O\n0.237178 0.262843 0.404236 O\n0.762823 0.737159 0.404236 O\n0.262781 0.762804 0.404233 O\n0.737217 0.237202 0.404233 O\n0.250014 0.750015 0.903405 O\n0.749988 0.249989 0.903406 O\n0.249996 0.250006 0.903406 O\n0.750004 0.749998 0.903406 O\n0.249991 0.749995 0.097876 O\n0.750011 0.250011 0.097875 O\n0.250015 0.249988 0.097876 O\n0.749986 0.750017 0.097876 O\n0.250322 0.249677 0.594775 O\n0.749676 0.750322 0.594775 O\n0.249702 0.749709 0.594778 O\n0.750297 0.250296 0.594779 O\n",
"nsites": 48,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-O-Sr-Ti",
"density": 4.967741293352755,
"density_atomic": 0.07564544561579208,
"volume": 634.539192799458,
"volume_molar": 7.961009034948155,
"formula_full": "Sr12 Ti6 Fe2 O28",
"formula_reduced": "Sr6Ti3FeO14",
"formula_anonymous": "AB3C6D14",
"energy": -377.56405265,
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"updated_at": "2021-11-28T01:35:01.580000Z",
"spacegroup": 100
},
{
"id": "mp-6178",
"created_at": "2022-09-04T14:40:57.707783Z",
"structure_string": "Cs2 K1 Ti1 F6\n1.0\n0.000000 4.625830 4.625830\n4.625830 0.000000 4.625830\n4.625830 4.625830 0.000000\nCs K Ti F\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 K\n0.000000 0.000000 0.000000 Ti\n0.783524 0.216476 0.783524 F\n0.216476 0.216476 0.783524 F\n0.783524 0.783524 0.216476 F\n0.783524 0.216476 0.216476 F\n0.216476 0.783524 0.216476 F\n0.216476 0.783524 0.783524 F\n",
"nsites": 10,
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"elements": [
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"K",
"Ti",
"F"
],
"chemical_system": "Cs-F-K-Ti",
"density": 3.9151633831656976,
"density_atomic": 0.050512748423251305,
"volume": 197.96982568061856,
"volume_molar": 11.922021564813479,
"formula_full": "Cs2 K1 Ti1 F6",
"formula_reduced": "Cs2KTiF6",
"formula_anonymous": "ABC2D6",
"energy": -55.41396857000001,
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"updated_at": "2021-11-28T01:34:59.261000Z",
"spacegroup": 225
},
{
"id": "mp-756866",
"created_at": "2022-09-04T14:40:57.741193Z",
"structure_string": "Li2 Ti1 Mn3 O8\n1.0\n5.112389 -3.003168 0.000000\n5.112389 3.003168 0.000000\n3.348239 0.000000 4.893346\nLi Ti Mn O\n2 1 3 8\ndirect\n0.875944 0.875944 0.875944 Li\n0.124056 0.124056 0.124056 Li\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.708231 0.265111 0.265111 O\n0.265111 0.265111 0.708231 O\n0.265111 0.708231 0.265111 O\n0.259660 0.259660 0.259660 O\n0.740340 0.740340 0.740340 O\n0.734889 0.291769 0.734889 O\n0.291769 0.734889 0.734889 O\n0.734889 0.734889 0.291769 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.918297044349936,
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"formula_full": "Li2 Ti1 Mn3 O8",
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"updated_at": "2021-11-28T01:35:01.327000Z",
"spacegroup": 166
},
{
"id": "mp-555118",
"created_at": "2022-09-04T14:40:57.750436Z",
"structure_string": "Na12 P12 O36\n1.0\n7.806553 0.000000 0.000000\n0.000000 8.031492 0.000000\n0.000000 0.000000 13.420372\nNa P O\n12 12 36\ndirect\n0.816605 0.005593 0.426545 Na\n0.036514 0.750000 0.222785 Na\n0.463486 0.250000 0.722785 Na\n0.316605 0.494407 0.073455 Na\n0.183395 0.505593 0.573455 Na\n0.683395 0.505593 0.926545 Na\n0.963486 0.250000 0.777215 Na\n0.316605 0.005593 0.073455 Na\n0.183395 0.994407 0.573455 Na\n0.683395 0.994407 0.926545 Na\n0.536514 0.750000 0.277215 Na\n0.816605 0.494407 0.426545 Na\n0.753525 0.932146 0.670628 P\n0.023547 0.750000 0.961630 P\n0.523547 0.750000 0.538370 P\n0.253525 0.567854 0.829372 P\n0.476453 0.250000 0.461630 P\n0.246475 0.432146 0.329372 P\n0.246475 0.067854 0.329372 P\n0.746475 0.067854 0.170628 P\n0.753525 0.567854 0.670628 P\n0.746475 0.432146 0.170628 P\n0.976453 0.250000 0.038370 P\n0.253525 0.932146 0.829372 P\n0.137355 0.750000 0.052334 O\n0.362645 0.250000 0.552334 O\n0.573262 0.592663 0.609927 O\n0.573262 0.907337 0.609927 O\n0.781270 0.943626 0.251756 O\n0.073262 0.907337 0.890073 O\n0.781270 0.556374 0.251756 O\n0.637355 0.750000 0.447666 O\n0.426738 0.092663 0.390073 O\n0.718730 0.056374 0.751756 O\n0.926738 0.407337 0.109927 O\n0.833245 0.750000 0.972227 O\n0.604665 0.036614 0.098195 O\n0.726376 0.250000 0.223425 O\n0.426738 0.407337 0.390073 O\n0.166755 0.250000 0.027773 O\n0.218730 0.443626 0.748244 O\n0.666755 0.250000 0.472227 O\n0.281270 0.556374 0.248244 O\n0.862645 0.250000 0.947666 O\n0.718730 0.443626 0.751756 O\n0.104665 0.036614 0.401805 O\n0.773624 0.750000 0.723425 O\n0.895335 0.963386 0.598195 O\n0.218730 0.056374 0.748244 O\n0.281270 0.943626 0.248244 O\n0.926738 0.092663 0.109927 O\n0.273624 0.750000 0.776575 O\n0.604665 0.463386 0.098195 O\n0.333245 0.750000 0.527773 O\n0.895335 0.536614 0.598195 O\n0.104665 0.463386 0.401805 O\n0.073262 0.592663 0.890073 O\n0.395335 0.963386 0.901805 O\n0.226376 0.250000 0.276575 O\n0.395335 0.536614 0.901805 O\n",
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"volume": 841.4340798738436,
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"formula_full": "Na12 P12 O36",
"formula_reduced": "NaPO3",
"formula_anonymous": "ABC3",
"energy": -417.44260144,
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"spacegroup": 62
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{
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"structure_string": "Sr8 Hg64\n1.0\n5.470973 0.000000 0.000000\n0.000000 13.495802 0.000000\n0.000000 0.000000 27.350314\nSr Hg\n8 64\ndirect\n0.250000 0.044386 0.298767 Sr\n0.250000 0.544386 0.201233 Sr\n0.750000 0.955614 0.701233 Sr\n0.750000 0.455614 0.798767 Sr\n0.250000 0.078135 0.905011 Sr\n0.250000 0.578135 0.594989 Sr\n0.750000 0.921865 0.094989 Sr\n0.750000 0.421865 0.405011 Sr\n0.250000 0.008013 0.448720 Hg\n0.250000 0.508013 0.051280 Hg\n0.750000 0.991987 0.551280 Hg\n0.750000 0.491987 0.948720 Hg\n0.250000 0.072601 0.157627 Hg\n0.250000 0.572601 0.342373 Hg\n0.750000 0.927399 0.842373 Hg\n0.750000 0.427399 0.657627 Hg\n0.250000 0.071248 0.773301 Hg\n0.250000 0.571248 0.726699 Hg\n0.750000 0.928752 0.226699 Hg\n0.750000 0.428752 0.273301 Hg\n0.250000 0.126368 0.667562 Hg\n0.250000 0.626368 0.832438 Hg\n0.750000 0.873632 0.332438 Hg\n0.750000 0.373632 0.167562 Hg\n0.250000 0.135598 0.539794 Hg\n0.250000 0.635598 0.960206 Hg\n0.750000 0.864402 0.460206 Hg\n0.750000 0.364402 0.039794 Hg\n0.250000 0.220543 0.407840 Hg\n0.250000 0.720543 0.092160 Hg\n0.750000 0.779457 0.592160 Hg\n0.750000 0.279457 0.907840 Hg\n0.250000 0.271969 0.218499 Hg\n0.250000 0.771969 0.281501 Hg\n0.750000 0.728031 0.781501 Hg\n0.750000 0.228031 0.718499 Hg\n0.250000 0.277799 0.815629 Hg\n0.250000 0.777799 0.684371 Hg\n0.750000 0.722201 0.184371 Hg\n0.750000 0.222201 0.315629 Hg\n0.250000 0.285675 0.986432 Hg\n0.250000 0.785675 0.513568 Hg\n0.750000 0.714325 0.013568 Hg\n0.750000 0.214325 0.486432 Hg\n0.250000 0.310394 0.106669 Hg\n0.250000 0.810394 0.393331 Hg\n0.750000 0.689606 0.893331 Hg\n0.750000 0.189606 0.606669 Hg\n0.250000 0.325561 0.604139 Hg\n0.250000 0.825561 0.895861 Hg\n0.750000 0.674439 0.395861 Hg\n0.750000 0.174439 0.104139 Hg\n0.250000 0.355039 0.320717 Hg\n0.250000 0.855039 0.179283 Hg\n0.750000 0.644961 0.679283 Hg\n0.750000 0.144961 0.820717 Hg\n0.250000 0.354077 0.714111 Hg\n0.250000 0.854077 0.785889 Hg\n0.750000 0.645923 0.285889 Hg\n0.750000 0.145923 0.214111 Hg\n0.250000 0.372537 0.490313 Hg\n0.250000 0.872537 0.009687 Hg\n0.750000 0.627463 0.509687 Hg\n0.750000 0.127463 0.990313 Hg\n0.250000 0.430036 0.894372 Hg\n0.250000 0.930036 0.605628 Hg\n0.750000 0.569964 0.105628 Hg\n0.750000 0.069964 0.394372 Hg\n0.250000 0.584490 0.453026 Hg\n0.250000 0.084490 0.046974 Hg\n0.750000 0.415510 0.546974 Hg\n0.750000 0.915510 0.953026 Hg\n",
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"elements": [
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"density": 11.132715682629444,
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"volume": 2019.4150387615766,
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Nb\n0.522142 0.393526 0.981217 Nb\n0.540937 0.517821 0.908562 Nb\n0.129533 0.023890 0.042279 Nb\n0.522606 0.632639 0.542815 Nb\n0.542067 0.525644 0.633606 Nb\n0.516574 0.104441 0.974068 Nb\n0.481002 0.890044 0.022170 Nb\n0.458445 0.476725 0.371087 Nb\n0.474403 0.369923 0.459151 Nb\n0.866924 0.974887 0.958457 Nb\n0.457258 0.482880 0.087346 Nb\n0.473995 0.607617 0.016428 Nb\n0.628543 0.542007 0.525824 Nb\n0.480849 0.087526 0.458511 Nb\n0.587742 0.104655 0.629687 Nb\n0.957830 0.868090 0.977466 Nb\n0.974636 0.958451 0.871816 Nb\n0.410615 0.015476 0.040229 Nb\n0.628079 0.587506 0.102778 Nb\n0.958520 0.590662 0.980808 Nb\n0.869804 0.395041 0.910692 Nb\n0.602948 0.015225 0.474510 Nb\n0.985300 0.958674 0.588170 Nb\n0.913960 0.871662 0.395722 Nb\n0.603742 0.086264 0.127413 Nb\n0.914089 0.542711 0.518423 Nb\n0.897591 0.370462 0.413925 Nb\n0.985287 0.526521 0.397351 Nb\n0.897520 0.026960 0.483724 Nb\n0.975935 0.517343 0.103879 Nb\n0.125009 0.984296 0.895869 Cl\n0.023681 0.709360 0.627639 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Cl\n0.230969 0.127242 0.642288 Cl\n0.103490 0.302112 0.051033 Cl\n0.300857 0.749896 0.198626 Cl\n0.206293 0.521583 0.127236 Cl\n0.372778 0.269354 0.857827 Cl\n0.514903 0.642301 0.911002 Cl\n0.371965 0.603627 0.514550 Cl\n0.142324 0.014647 0.411398 Cl\n0.396042 0.410796 0.768816 Cl\n0.410830 0.768858 0.396142 Cl\n0.396009 0.485072 0.627156 Cl\n0.293834 0.421182 0.315243 Cl\n0.374197 0.894240 0.077956 Cl\n0.316354 0.295935 0.421782 Cl\n0.698304 0.948660 0.897474 Cl\n0.551023 0.800617 0.602482 Cl\n0.183027 0.077658 0.204365 Cl\n0.577996 0.683881 0.704423 Cl\n0.394631 0.020530 0.816488 Cl\n0.520340 0.894641 0.316614 Cl\n0.203732 0.182844 0.077794 Cl\n0.485143 0.627138 0.396620 Cl\n0.602174 0.551238 0.801261 Cl\n0.552288 0.251138 0.948937 Cl\n0.578834 0.393821 0.872591 Cl\n0.357738 0.088537 0.485061 Cl\n0.641210 0.911107 0.514785 Cl\n0.421996 0.605385 0.125677 Cl\n0.448669 0.750198 0.051019 Cl\n0.396743 0.447827 0.199019 Cl\n0.514791 0.373595 0.603883 Cl\n0.795751 0.816035 0.922134 Cl\n0.478425 0.105660 0.684650 Cl\n0.603421 0.976678 0.183946 Cl\n0.420923 0.315384 0.294137 Cl\n0.816645 0.921877 0.796332 Cl\n0.447650 0.198356 0.396651 Cl\n0.301942 0.050891 0.103325 Cl\n0.683971 0.707573 0.580733 Cl\n0.626423 0.105253 0.922221 Cl\n0.703543 0.578088 0.683268 Cl\n0.604431 0.515715 0.374941 Cl\n0.588301 0.229678 0.603169 Cl\n0.604181 0.588564 0.229035 Cl\n0.859828 0.984705 0.588219 Cl\n0.625931 0.396848 0.485158 Cl\n0.484949 0.358714 0.088610 Cl\n0.626600 0.730083 0.141090 Cl\n0.796277 0.479951 0.874115 Cl\n0.697954 0.249059 0.801364 Cl\n0.897901 0.698662 0.948990 Cl\n0.771618 0.874982 0.359756 Cl\n0.411634 0.140941 0.014889 Cl\n0.919159 0.792544 0.816045 Cl\n0.625528 0.020256 0.703623 Cl\n0.521383 0.127031 0.206046 Cl\n0.806634 0.613484 0.556730 Cl\n0.943123 0.886355 0.693036 Cl\n0.603178 0.126525 0.419424 Cl\n0.873113 0.791575 0.476695 Cl\n0.729404 0.140477 0.624834 Cl\n0.806773 0.693312 0.249978 Cl\n0.683759 0.476702 0.103088 Cl\n0.703588 0.625635 0.020001 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]
}