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"results": [
{
"id": "mp-25426",
"created_at": "2022-09-04T14:40:11.488116Z",
"structure_string": "Mn2 P2 O8 F2\n1.0\n4.919578 -0.032078 -1.526459\n-1.131242 4.761792 -1.721172\n0.032133 0.019918 7.228047\nMn P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.435515 0.112298 0.761634 P\n0.564485 0.887702 0.238366 P\n0.243815 0.801662 0.121030 O\n0.714218 0.845169 0.077574 O\n0.663736 0.193047 0.402722 O\n0.644656 0.678756 0.344259 O\n0.285782 0.154831 0.922426 O\n0.336264 0.806953 0.597278 O\n0.355344 0.321244 0.655741 O\n0.756185 0.198338 0.878970 O\n0.149120 0.319500 0.265009 F\n0.850880 0.680500 0.734991 F\n",
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{
"id": "mp-1034881",
"created_at": "2022-09-04T14:40:11.639115Z",
"structure_string": "Cs1 Na1 Mg14 O15\n1.0\n4.199580 0.000000 0.000000\n0.000000 8.372080 0.000000\n0.000000 0.000000 10.693637\nCs Na Mg O\n1 1 14 15\ndirect\n0.000000 0.500000 0.438550 Cs\n0.000000 0.000000 0.022928 Na\n0.000000 0.500000 0.979220 Mg\n0.000000 0.000000 0.482667 Mg\n0.500000 0.759575 0.985044 Mg\n0.500000 0.240425 0.985044 Mg\n0.500000 0.758227 0.576976 Mg\n0.500000 0.241773 0.576976 Mg\n0.500000 0.000000 0.791858 Mg\n0.500000 0.500000 0.772538 Mg\n0.500000 0.000000 0.272283 Mg\n0.500000 0.500000 0.168857 Mg\n0.000000 0.729524 0.770419 Mg\n0.000000 0.270476 0.770419 Mg\n0.000000 0.751263 0.181720 Mg\n0.000000 0.248737 0.181720 Mg\n0.000000 0.500000 0.789436 O\n0.000000 0.000000 0.257689 O\n0.000000 0.500000 0.175971 O\n0.500000 0.767933 0.771638 O\n0.500000 0.232067 0.771638 O\n0.500000 0.751221 0.193240 O\n0.500000 0.248779 0.193240 O\n0.500000 0.000000 0.968282 O\n0.500000 0.500000 0.976900 O\n0.500000 0.000000 0.469380 O\n0.500000 0.500000 0.585948 O\n0.000000 0.745052 0.980081 O\n0.000000 0.254948 0.980081 O\n0.000000 0.802626 0.589628 O\n0.000000 0.197374 0.589628 O\n",
"nsites": 31,
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"elements": [
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],
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"density": 3.2512803403490467,
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"volume": 375.979932957361,
"volume_molar": 7.303884126466421,
"formula_full": "Cs1 Na1 Mg14 O15",
"formula_reduced": "CsNaMg14O15",
"formula_anonymous": "ABC14D15",
"energy": -181.23692536,
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"updated_at": "2021-11-28T01:34:46.184000Z",
"spacegroup": 25
},
{
"id": "mp-1185708",
"created_at": "2022-09-04T14:40:11.313711Z",
"structure_string": "Mg16 Al12 Sb1\n1.0\n5.283042 -7.424744 0.000000\n5.283042 7.424744 0.000000\n-5.151631 0.000000 7.516519\nMg Al Sb\n16 12 1\ndirect\n0.998401 0.998401 0.998401 Mg\n0.001675 0.654183 0.001675 Mg\n0.600336 0.290996 0.600336 Mg\n0.316300 0.713562 0.316300 Mg\n0.402450 0.998664 0.681460 Mg\n0.290996 0.600336 0.600336 Mg\n0.681460 0.402450 0.998664 Mg\n0.654183 0.001675 0.001675 Mg\n0.316300 0.316300 0.713562 Mg\n0.998664 0.681460 0.402450 Mg\n0.402450 0.681460 0.998664 Mg\n0.713562 0.316300 0.316300 Mg\n0.001675 0.001675 0.654183 Mg\n0.998664 0.402450 0.681460 Mg\n0.600336 0.600336 0.290996 Mg\n0.681460 0.998664 0.402450 Mg\n0.638977 0.826556 0.638977 Al\n0.816695 0.185750 0.816695 Al\n0.181899 0.992867 0.368062 Al\n0.638977 0.638977 0.826556 Al\n0.992867 0.368062 0.181899 Al\n0.816695 0.816695 0.185750 Al\n0.992867 0.181899 0.368062 Al\n0.368062 0.181899 0.992867 Al\n0.185750 0.816695 0.816695 Al\n0.181899 0.368062 0.992867 Al\n0.826556 0.638977 0.638977 Al\n0.368062 0.992867 0.181899 Al\n0.331785 0.331785 0.331785 Sb\n",
"nsites": 29,
"nelements": 3,
"elements": [
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],
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"density": 2.349744815128423,
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"formula_full": "Mg16 Al12 Sb1",
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"energy": -75.27741859999999,
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"updated_at": "2021-11-28T01:34:47.364000Z",
"spacegroup": 160
},
{
"id": "mp-1188271",
"created_at": "2022-09-04T14:40:11.321352Z",
"structure_string": "Er6 Ir1 I10\n1.0\n7.682983 0.000000 0.000000\n-2.450411 9.311748 0.000000\n-1.167703 -3.328008 8.995413\nEr Ir I\n6 1 10\ndirect\n0.525895 0.716484 0.414730 Er\n0.474105 0.283516 0.585270 Er\n0.150830 0.872692 0.333721 Er\n0.849170 0.127308 0.666279 Er\n0.611817 0.039188 0.259225 Er\n0.388183 0.960812 0.740775 Er\n0.500000 0.000000 0.500000 Ir\n0.715471 0.738319 0.150447 I\n0.284529 0.261681 0.849553 I\n0.047295 0.183847 0.407642 I\n0.952705 0.816153 0.592358 I\n0.586520 0.373106 0.320479 I\n0.413480 0.626894 0.679521 I\n0.143124 0.544228 0.225845 I\n0.856876 0.455772 0.774155 I\n0.761630 0.088998 0.964879 I\n0.238370 0.911002 0.035121 I\n",
"nsites": 17,
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"elements": [
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"chemical_system": "Er-I-Ir",
"density": 6.359915637988823,
"density_atomic": 0.026415980006854235,
"volume": 643.5498510972888,
"volume_molar": 22.79733993755832,
"formula_full": "Er6 Ir1 I10",
"formula_reduced": "Er6IrI10",
"formula_anonymous": "AB6C10",
"energy": -76.58673165,
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"updated_at": "2021-11-28T01:34:46.767000Z",
"spacegroup": 2
},
{
"id": "mp-1520657",
"created_at": "2022-09-04T14:40:11.329146Z",
"structure_string": "Ba1 Sr1 Hf1 Sn1 O6\n1.0\n-0.000000 -4.159723 -4.159723\n4.159723 -0.000000 -4.159723\n4.159723 -4.159723 0.000000\nBa Sr Hf Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.750000 0.250000 0.250000 O\n0.250000 0.750000 0.750000 O\n0.750000 0.250000 0.750000 O\n0.250000 0.750000 0.250000 O\n0.750000 0.750000 0.250000 O\n0.250000 0.250000 0.750000 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.130419872424969,
"density_atomic": 0.0694667162417065,
"volume": 143.9538320079133,
"volume_molar": 8.669102392930473,
"formula_full": "Ba1 Sr1 Hf1 Sn1 O6",
"formula_reduced": "BaSrHfSnO6",
"formula_anonymous": "ABCDE6",
"energy": -79.28985887,
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"updated_at": "2021-11-28T01:34:49.015000Z",
"spacegroup": 216
},
{
"id": "mp-754580",
"created_at": "2022-09-04T14:40:11.332059Z",
"structure_string": "Li5 Mn1 O5\n1.0\n2.062702 4.625532 0.000000\n-2.062702 4.625532 0.000000\n0.000000 1.734506 5.386204\nLi Mn O\n5 1 5\ndirect\n0.679097 0.695037 0.139848 Li\n0.689613 0.712893 0.663850 Li\n0.287107 0.310387 0.336150 Li\n0.304963 0.320903 0.860152 Li\n0.007338 0.992662 0.500000 Li\n0.933610 0.066390 0.000000 Mn\n0.152291 0.126278 0.161159 O\n0.516482 0.483518 0.000000 O\n0.140514 0.172038 0.686172 O\n0.827962 0.859486 0.313828 O\n0.873722 0.847709 0.838841 O\n",
"nsites": 11,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.7407315752639465,
"density_atomic": 0.10702413142517028,
"volume": 102.78055849199804,
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"formula_full": "Li5 Mn1 O5",
"formula_reduced": "Li5MnO5",
"formula_anonymous": "AB5C5",
"energy": -64.97152815999999,
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"spacegroup": 5
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{
"id": "mp-1188043",
"created_at": "2022-09-04T14:40:11.339912Z",
"structure_string": "Zr6 Pt2\n1.0\n3.040509 -5.266316 0.000000\n3.040509 5.266316 0.000000\n0.000000 0.000000 5.130628\nZr Pt\n6 2\ndirect\n0.173050 0.346099 0.250000 Zr\n0.653901 0.826950 0.250000 Zr\n0.173050 0.826950 0.250000 Zr\n0.826950 0.653901 0.750000 Zr\n0.346099 0.173050 0.750000 Zr\n0.826950 0.173050 0.750000 Zr\n0.333333 0.666667 0.750000 Pt\n0.666667 0.333333 0.250000 Pt\n",
"nsites": 8,
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"formula_full": "Zr6 Pt2",
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"spacegroup": 194
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{
"id": "mp-505765",
"created_at": "2022-09-04T14:40:11.344050Z",
"structure_string": "Ba20 Co20 N20\n1.0\n5.474483 0.000000 0.000000\n0.000000 9.708852 0.000000\n0.000000 0.000000 23.620387\nBa Co N\n20 20 20\ndirect\n0.005426 0.998148 0.250000 Ba\n0.506541 0.158906 0.451428 Ba\n0.959848 0.671938 0.848985 Ba\n0.540152 0.171938 0.848985 Ba\n0.493459 0.841094 0.548572 Ba\n0.993459 0.658906 0.048572 Ba\n0.040152 0.328062 0.348985 Ba\n0.459848 0.828062 0.151015 Ba\n0.959848 0.671938 0.651015 Ba\n0.006541 0.341094 0.951428 Ba\n0.459848 0.828062 0.348985 Ba\n0.006541 0.341094 0.548572 Ba\n0.040152 0.328062 0.151015 Ba\n0.993459 0.658906 0.451428 Ba\n0.493459 0.841094 0.951428 Ba\n0.494574 0.498148 0.250000 Ba\n0.540152 0.171938 0.651015 Ba\n0.505426 0.501852 0.750000 Ba\n0.994574 0.001852 0.750000 Ba\n0.506541 0.158906 0.048572 Ba\n0.456962 0.849515 0.802071 Co\n0.543038 0.150485 0.302071 Co\n0.043038 0.349515 0.802071 Co\n0.042088 0.993182 0.897498 Co\n0.957912 0.006818 0.397498 Co\n0.457912 0.493182 0.897498 Co\n0.956962 0.650485 0.197929 Co\n0.457912 0.493182 0.602502 Co\n0.542088 0.506818 0.397498 Co\n0.042088 0.993182 0.602502 Co\n0.043038 0.349515 0.697929 Co\n0.000000 0.000000 0.500000 Co\n0.543038 0.150485 0.197929 Co\n0.956962 0.650485 0.302071 Co\n0.456962 0.849515 0.697929 Co\n0.000000 0.000000 0.000000 Co\n0.542088 0.506818 0.102502 Co\n0.957912 0.006818 0.102502 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.251903 0.921254 0.850532 N\n0.751903 0.578746 0.350532 N\n0.682242 0.570329 0.557245 N\n0.248097 0.421254 0.850532 N\n0.337356 0.223281 0.250000 N\n0.817758 0.070329 0.557245 N\n0.162644 0.723281 0.250000 N\n0.662644 0.776719 0.750000 N\n0.682242 0.570329 0.942755 N\n0.748097 0.078746 0.149468 N\n0.751903 0.578746 0.149468 N\n0.317758 0.429671 0.442755 N\n0.182242 0.929671 0.442755 N\n0.817758 0.070329 0.942755 N\n0.748097 0.078746 0.350532 N\n0.837356 0.276719 0.750000 N\n0.248097 0.421254 0.649468 N\n0.182242 0.929671 0.057245 N\n0.251903 0.921254 0.649468 N\n0.317758 0.429671 0.057245 N\n",
"nsites": 60,
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"elements": [
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"volume": 1255.4458955952496,
"volume_molar": 12.600786499731427,
"formula_full": "Ba20 Co20 N20",
"formula_reduced": "BaCoN",
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"energy": -379.07009746,
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"spacegroup": 62
},
{
"id": "mp-560849",
"created_at": "2022-09-04T14:40:11.349995Z",
"structure_string": "Fe2 H28 C8 N2 O2 F8\n1.0\n-7.031183 0.000000 0.000000\n2.508674 7.948344 0.000000\n-1.120178 -3.659153 -8.378577\nFe H C N O F\n2 28 8 2 2 8\ndirect\n0.823498 0.005668 0.124887 Fe\n0.176502 0.994332 0.875113 Fe\n0.269430 0.499499 0.349454 H\n0.407914 0.676819 0.119573 H\n0.465956 0.707112 0.377136 H\n0.203641 0.472736 0.083201 H\n0.888401 0.663758 0.255503 H\n0.732489 0.292556 0.478882 H\n0.212052 0.958774 0.492279 H\n0.545576 0.838011 0.879898 H\n0.936011 0.676808 0.448101 H\n0.063989 0.323192 0.551899 H\n0.111599 0.336242 0.744497 H\n0.454424 0.161989 0.120102 H\n0.730570 0.500501 0.650546 H\n0.935928 0.470986 0.272780 H\n0.796359 0.527264 0.916799 H\n0.766134 0.811984 0.827091 H\n0.832256 0.330964 0.936118 H\n0.142779 0.938665 0.302020 H\n0.787948 0.041226 0.507721 H\n0.534044 0.292888 0.622864 H\n0.064072 0.529014 0.727220 H\n0.857221 0.061335 0.697980 H\n0.592086 0.323181 0.880427 H\n0.267511 0.707444 0.521118 H\n0.604270 0.043379 0.662573 H\n0.233866 0.188016 0.172909 H\n0.167744 0.669036 0.063882 H\n0.395730 0.956621 0.337427 H\n0.692785 0.350648 0.605216 C\n0.246258 0.622835 0.128184 C\n0.238560 0.904127 0.363274 C\n0.029454 0.379090 0.679616 C\n0.761440 0.095873 0.636726 C\n0.753742 0.377165 0.871816 C\n0.307215 0.649352 0.394784 C\n0.970546 0.620910 0.320384 C\n0.190070 0.698645 0.301431 N\n0.809930 0.301355 0.698569 N\n0.335399 0.181438 0.086209 O\n0.664601 0.818562 0.913791 O\n0.025034 0.862244 0.018852 F\n0.292642 0.139444 0.759088 F\n0.972927 0.818787 0.716299 F\n0.707358 0.860556 0.240912 F\n0.358867 0.847290 0.809522 F\n0.027073 0.181213 0.283701 F\n0.974966 0.137756 0.981148 F\n0.641133 0.152710 0.190478 F\n",
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"formula_full": "Fe2 H28 C8 N2 O2 F8",
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},
{
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"structure_string": "Cd28 P16 Cl24\n1.0\n12.131777 0.000000 0.000000\n0.000000 12.131777 0.000000\n0.000000 0.000000 12.131777\nCd P Cl\n28 16 24\ndirect\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.015190 0.274694 0.232109 Cd\n0.515190 0.225306 0.767891 Cd\n0.984810 0.774694 0.267891 Cd\n0.225306 0.767891 0.515190 Cd\n0.267891 0.984810 0.774694 Cd\n0.767891 0.515190 0.225306 Cd\n0.274694 0.232109 0.015190 Cd\n0.232109 0.015190 0.274694 Cd\n0.774694 0.267891 0.984810 Cd\n0.725306 0.732109 0.484810 Cd\n0.732109 0.484810 0.725306 Cd\n0.484810 0.725306 0.732109 Cd\n0.984810 0.725306 0.767891 Cd\n0.484810 0.774694 0.232109 Cd\n0.015190 0.225306 0.732109 Cd\n0.774694 0.232109 0.484810 Cd\n0.732109 0.015190 0.225306 Cd\n0.232109 0.484810 0.774694 Cd\n0.725306 0.767891 0.984810 Cd\n0.767891 0.984810 0.725306 Cd\n0.225306 0.732109 0.015190 Cd\n0.274694 0.267891 0.515190 Cd\n0.267891 0.515190 0.274694 Cd\n0.515190 0.274694 0.267891 Cd\n0.213207 0.286793 0.713207 P\n0.286793 0.713207 0.213207 P\n0.713207 0.213207 0.286793 P\n0.786793 0.786793 0.786793 P\n0.786793 0.713207 0.286793 P\n0.713207 0.286793 0.786793 P\n0.286793 0.786793 0.713207 P\n0.213207 0.213207 0.213207 P\n0.317736 0.182264 0.817736 P\n0.182264 0.817736 0.317736 P\n0.817736 0.317736 0.182264 P\n0.682264 0.682264 0.682264 P\n0.682264 0.817736 0.182264 P\n0.817736 0.182264 0.682264 P\n0.182264 0.682264 0.817736 P\n0.317736 0.317736 0.317736 P\n0.962444 0.021228 0.217807 Cl\n0.462444 0.478772 0.782193 Cl\n0.037556 0.521228 0.282193 Cl\n0.478772 0.782193 0.462444 Cl\n0.282193 0.037556 0.521228 Cl\n0.782193 0.462444 0.478772 Cl\n0.021228 0.217807 0.962444 Cl\n0.217807 0.962444 0.021228 Cl\n0.521228 0.282193 0.037556 Cl\n0.978772 0.717807 0.537556 Cl\n0.717807 0.537556 0.978772 Cl\n0.537556 0.978772 0.717807 Cl\n0.037556 0.978772 0.782193 Cl\n0.537556 0.521228 0.217807 Cl\n0.962444 0.478772 0.717807 Cl\n0.521228 0.217807 0.537556 Cl\n0.717807 0.962444 0.478772 Cl\n0.217807 0.537556 0.521228 Cl\n0.978772 0.782193 0.037556 Cl\n0.782193 0.037556 0.978772 Cl\n0.478772 0.717807 0.962444 Cl\n0.021228 0.282193 0.462444 Cl\n0.282193 0.462444 0.021228 Cl\n0.462444 0.021228 0.282193 Cl\n",
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"formula_full": "Cd28 P16 Cl24",
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{
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"structure_string": "Mn6 Zn2 O14\n1.0\n5.283983 -3.859226 0.000000\n5.283983 3.859226 0.000000\n2.465347 0.000000 6.061036\nMn Zn O\n6 2 14\ndirect\n0.579343 0.139774 0.285344 Mn\n0.285344 0.579343 0.139774 Mn\n0.139774 0.285344 0.579343 Mn\n0.420657 0.860226 0.714656 Mn\n0.714656 0.420657 0.860226 Mn\n0.860226 0.714656 0.420657 Mn\n0.874550 0.874550 0.874550 Zn\n0.125450 0.125450 0.125450 Zn\n0.555104 0.837873 0.405787 O\n0.405787 0.555104 0.837873 O\n0.837873 0.405787 0.555104 O\n0.444896 0.162127 0.594213 O\n0.594213 0.444896 0.162127 O\n0.162127 0.594213 0.444896 O\n0.131660 0.981217 0.666867 O\n0.666867 0.131660 0.981217 O\n0.981217 0.666867 0.131660 O\n0.868340 0.018783 0.333133 O\n0.333133 0.868340 0.018783 O\n0.018783 0.333133 0.868340 O\n0.264652 0.264652 0.264652 O\n0.735348 0.735348 0.735348 O\n",
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"structure_string": "Th8 Ta8 O36\n1.0\n5.842315 -7.847282 0.000000\n5.842315 7.847282 0.000000\n0.000000 0.000000 7.473531\nTh Ta O\n8 8 36\ndirect\n0.793326 0.206674 0.750000 Th\n0.206674 0.793326 0.250000 Th\n0.238578 0.761422 0.750000 Th\n0.761422 0.238578 0.250000 Th\n0.134453 0.389883 0.487382 Th\n0.865548 0.610117 0.987382 Th\n0.389883 0.134453 0.512618 Th\n0.610117 0.865548 0.012618 Th\n0.991305 0.991305 0.500000 Ta\n0.008695 0.008695 0.000000 Ta\n0.494603 0.505397 0.750000 Ta\n0.505397 0.494603 0.250000 Ta\n0.600345 0.854582 0.501433 Ta\n0.399655 0.145418 0.001433 Ta\n0.854582 0.600345 0.498567 Ta\n0.145418 0.399655 0.998567 Ta\n0.176188 0.176188 0.500000 O\n0.823812 0.823812 0.000000 O\n0.817797 0.817797 0.500000 O\n0.182203 0.182203 0.000000 O\n0.431072 0.431072 0.500000 O\n0.568928 0.568928 0.000000 O\n0.973060 0.026940 0.750000 O\n0.026940 0.973060 0.250000 O\n0.292409 0.490871 0.801431 O\n0.707591 0.509129 0.301431 O\n0.490871 0.292409 0.198569 O\n0.509129 0.707591 0.698569 O\n0.371133 0.791767 0.020133 O\n0.628867 0.208233 0.520133 O\n0.791767 0.371133 0.979867 O\n0.208233 0.628867 0.479867 O\n0.101153 0.852527 0.968937 O\n0.898847 0.147473 0.468937 O\n0.852527 0.101153 0.031063 O\n0.147473 0.898847 0.531063 O\n0.669677 0.966492 0.717036 O\n0.330323 0.033508 0.217036 O\n0.966492 0.669677 0.282964 O\n0.033508 0.330323 0.782964 O\n0.657497 0.978054 0.296518 O\n0.342503 0.021946 0.796518 O\n0.978054 0.657497 0.703482 O\n0.021946 0.342503 0.203482 O\n0.583135 0.107032 0.999798 O\n0.416865 0.892968 0.499798 O\n0.107032 0.583135 0.000202 O\n0.892968 0.416865 0.500202 O\n0.543546 0.697127 0.320996 O\n0.456454 0.302873 0.820996 O\n0.697127 0.543546 0.679004 O\n0.302873 0.456454 0.179004 O\n",
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]
}