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{
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"results": [
{
"id": "mp-756854",
"created_at": "2022-09-04T14:48:12.272007Z",
"structure_string": "Sr2 Li1 Nb3 O10\n1.0\n2.821371 2.826738 0.000000\n-2.821371 2.826738 0.000000\n0.000000 2.826581 13.668966\nSr Li Nb O\n2 1 3 10\ndirect\n0.586351 0.580715 0.332926 Sr\n0.419285 0.413649 0.667074 Sr\n0.749960 0.250040 0.000000 Li\n0.994130 0.005870 0.500000 Nb\n0.838828 0.838030 0.823177 Nb\n0.161970 0.161172 0.176823 Nb\n0.925018 0.929359 0.645678 O\n0.354009 0.854513 0.791710 O\n0.772642 0.772596 0.954768 O\n0.145487 0.645991 0.208290 O\n0.227404 0.227358 0.045232 O\n0.070641 0.074982 0.354322 O\n0.483821 0.044178 0.499749 O\n0.851562 0.352045 0.796169 O\n0.955822 0.516179 0.500251 O\n0.647955 0.148438 0.203831 O\n",
"nsites": 16,
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"elements": [
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"volume": 218.02756985855171,
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"formula_full": "Sr2 Li1 Nb3 O10",
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"updated_at": "2021-11-28T01:38:25.896000Z",
"spacegroup": 5
},
{
"id": "mp-530985",
"created_at": "2022-09-04T14:48:12.275403Z",
"structure_string": "La20 Mn18 O60\n1.0\n7.361436 0.018082 8.220127\n-7.828775 9.151452 24.884011\n-0.047280 0.034026 18.178013\nLa Mn O\n20 18 60\ndirect\n0.008382 0.147362 0.245216 La\n0.015630 0.349764 0.245770 La\n0.000377 0.554239 0.243897 La\n0.498308 0.155873 0.247848 La\n0.980364 0.738963 0.276621 La\n0.501683 0.354449 0.230259 La\n0.996949 0.945227 0.271828 La\n0.984370 0.450236 0.754230 La\n0.519952 0.563622 0.219468 La\n0.500532 0.054503 0.743586 La\n0.991618 0.652638 0.754784 La\n0.499468 0.745498 0.256414 La\n0.480048 0.236377 0.780532 La\n0.479954 0.945758 0.261657 La\n0.498317 0.445551 0.769741 La\n0.019636 0.061037 0.723379 La\n0.501692 0.644127 0.752152 La\n0.999623 0.245761 0.756103 La\n0.520046 0.854242 0.738343 La\n0.003050 0.854773 0.728172 La\n0.998580 0.999778 0.001214 Mn\n0.003755 0.204977 0.990467 Mn\n0.000000 0.400000 -0.000000 Mn\n0.504316 0.000394 0.995810 Mn\n0.996245 0.595024 0.009533 Mn\n0.996246 0.097406 0.504407 Mn\n0.506968 0.203238 0.993319 Mn\n0.001420 0.800222 0.998787 Mn\n0.996439 0.299640 0.502673 Mn\n0.003561 0.500360 0.497327 Mn\n0.493032 0.596762 0.006682 Mn\n0.497697 0.095676 0.507491 Mn\n0.003755 0.702594 0.495593 Mn\n0.495684 0.799606 0.004191 Mn\n0.502810 0.300220 0.496977 Mn\n0.497190 0.499780 0.503023 Mn\n0.502303 0.704324 0.492509 Mn\n0.500000 0.900000 0.500000 Mn\n0.243810 0.076964 0.221862 O\n0.290121 0.189610 0.183284 O\n0.196623 0.246865 0.278517 O\n0.431321 0.017461 0.321735 O\n0.258327 0.384759 0.204888 O\n0.213485 0.466494 0.249197 O\n0.440165 0.213083 0.329105 O\n0.723954 0.073194 0.231298 O\n0.071288 0.177226 0.679213 O\n0.280780 0.593646 0.180676 O\n0.215565 0.005795 0.823049 O\n0.783832 0.192967 0.176961 O\n0.213132 0.662680 0.256039 O\n0.429230 0.422110 0.319677 O\n0.713812 0.263076 0.251741 O\n0.941813 0.040006 0.288310 O\n0.085615 0.380986 0.667199 O\n0.284599 0.138590 0.746319 O\n0.298398 0.798347 0.167106 O\n0.219149 0.208292 0.819152 O\n0.787152 0.393675 0.176033 O\n0.206538 0.860678 0.259170 O\n0.426447 0.623955 0.322367 O\n0.719024 0.465515 0.243814 O\n0.932031 0.224037 0.316720 O\n0.067969 0.575963 0.683280 O\n0.280976 0.334485 0.756186 O\n0.573553 0.176045 0.677633 O\n0.304698 0.990368 0.169148 O\n0.212848 0.406325 0.823967 O\n0.780851 0.591708 0.180848 O\n0.701602 0.001653 0.832894 O\n0.424190 0.817926 0.328166 O\n0.715401 0.661410 0.253681 O\n0.914385 0.419014 0.332801 O\n0.058187 0.759994 0.711690 O\n0.286188 0.536924 0.748259 O\n0.570770 0.377890 0.680323 O\n0.786868 0.137320 0.743961 O\n0.216168 0.607033 0.823039 O\n0.784435 0.794205 0.176951 O\n0.719220 0.206354 0.819324 O\n0.711348 0.865793 0.248668 O\n0.928712 0.622774 0.320787 O\n0.065967 0.977007 0.686689 O\n0.276046 0.726806 0.768702 O\n0.559835 0.586917 0.670895 O\n0.786515 0.333506 0.750803 O\n0.218883 0.811310 0.813502 O\n0.781117 0.988690 0.186498 O\n0.741673 0.415241 0.795112 O\n0.934033 0.822993 0.313311 O\n0.288652 0.934207 0.751332 O\n0.568679 0.782539 0.678265 O\n0.803377 0.553135 0.721483 O\n0.709879 0.610390 0.816716 O\n0.575810 0.982074 0.671834 O\n0.756190 0.723036 0.778138 O\n0.695302 0.809632 0.830852 O\n0.793462 0.939322 0.740830 O\n",
"nsites": 98,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.421748535673824,
"density_atomic": 0.08017676159676854,
"volume": 1222.299305288352,
"volume_molar": 7.5110800686700685,
"formula_full": "La20 Mn18 O60",
"formula_reduced": "La10Mn9O30",
"formula_anonymous": "A9B10C30",
"energy": -853.0311016300001,
"energy_per_atom": -8.70439899622449,
"energy_above_hull": null,
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"energy_uncorrected": -781.78710163,
"band_gap": 0.0319000000000002,
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"total_magnetization": 65.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.259000Z",
"spacegroup": 2
},
{
"id": "mp-1217099",
"created_at": "2022-09-04T14:48:12.421824Z",
"structure_string": "Ti8 Al4 C1 N3\n1.0\n1.508516 -2.612826 0.000000\n1.508516 2.612826 0.000000\n0.000000 0.000000 27.311732\nTi Al C N\n8 4 1 3\ndirect\n0.666667 0.333333 0.457411 Ti\n0.666667 0.333333 0.957524 Ti\n0.333333 0.666667 0.542589 Ti\n0.333333 0.666667 0.042476 Ti\n0.333333 0.666667 0.708023 Ti\n0.333333 0.666667 0.207430 Ti\n0.666667 0.333333 0.291977 Ti\n0.666667 0.333333 0.792570 Ti\n0.666667 0.333333 0.625701 Al\n0.666667 0.333333 0.124967 Al\n0.333333 0.666667 0.374299 Al\n0.333333 0.666667 0.875033 Al\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.749976 N\n0.000000 0.000000 0.250024 N\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Al",
"C",
"N"
],
"chemical_system": "Al-C-N-Ti",
"density": 4.202625023494562,
"density_atomic": 0.07431565927174702,
"volume": 215.29782762867592,
"volume_molar": 8.103461395638147,
"formula_full": "Ti8 Al4 C1 N3",
"formula_reduced": "Ti8Al4CN3",
"formula_anonymous": "AB3C4D8",
"energy": -130.26507743,
"energy_per_atom": -8.141567339375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:42.496000Z",
"spacegroup": 164
},
{
"id": "mp-770988",
"created_at": "2022-09-04T14:48:12.497541Z",
"structure_string": "Na4 Co2 P2 C2 O14\n1.0\n6.441637 0.000000 0.000000\n0.000000 5.267138 0.000000\n0.000000 0.251667 8.963323\nNa Co P C O\n4 2 2 2 14\ndirect\n0.496902 0.237509 0.234485 Na\n0.003098 0.237509 0.234485 Na\n0.503098 0.762491 0.765515 Na\n0.996902 0.762491 0.765515 Na\n0.750000 0.783716 0.348627 Co\n0.250000 0.216284 0.651373 Co\n0.250000 0.711979 0.426614 P\n0.750000 0.288021 0.573386 P\n0.750000 0.722327 0.074596 C\n0.250000 0.277673 0.925404 C\n0.250000 0.312301 0.063266 O\n0.750000 0.946507 0.134259 O\n0.750000 0.533584 0.174277 O\n0.055259 0.796148 0.335028 O\n0.444741 0.796148 0.335028 O\n0.750000 0.156989 0.421641 O\n0.250000 0.416740 0.448808 O\n0.750000 0.583260 0.551192 O\n0.250000 0.843011 0.578359 O\n0.555259 0.203852 0.664972 O\n0.944741 0.203852 0.664972 O\n0.250000 0.466416 0.825723 O\n0.250000 0.053493 0.865741 O\n0.750000 0.687699 0.936734 O\n",
"nsites": 24,
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"elements": [
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"Co",
"P",
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"O"
],
"chemical_system": "C-Co-Na-O-P",
"density": 2.8381390966122266,
"density_atomic": 0.07891712405101149,
"volume": 304.1165056203336,
"volume_molar": 7.630968351187417,
"formula_full": "Na4 Co2 P2 C2 O14",
"formula_reduced": "Na2CoPCO7",
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"energy": -168.49138901,
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"updated_at": "2021-11-28T01:38:35.278000Z",
"spacegroup": 11
},
{
"id": "mp-28273",
"created_at": "2022-09-04T14:48:12.250402Z",
"structure_string": "K24 Cu8 O16\n1.0\n8.673691 0.000000 0.000000\n0.000000 8.673691 0.000000\n0.000000 0.000000 13.496900\nK Cu O\n24 8 16\ndirect\n0.063933 0.465181 0.498662 K\n0.764959 0.345976 0.642678 K\n0.235041 0.654024 0.142678 K\n0.845976 0.735041 0.392678 K\n0.654024 0.235041 0.857322 K\n0.154024 0.264959 0.892678 K\n0.735041 0.845976 0.607322 K\n0.264959 0.154024 0.107322 K\n0.943675 0.943675 0.000000 K\n0.556325 0.443675 0.250000 K\n0.443675 0.556325 0.750000 K\n0.056325 0.056325 0.500000 K\n0.524362 0.524362 0.000000 K\n0.975638 0.024362 0.250000 K\n0.024362 0.975638 0.750000 K\n0.475638 0.475638 0.500000 K\n0.465181 0.063933 0.501338 K\n0.965181 0.436067 0.248662 K\n0.034819 0.563933 0.748662 K\n0.436067 0.965181 0.751338 K\n0.563933 0.034819 0.251338 K\n0.534819 0.936067 0.001338 K\n0.345976 0.764959 0.357322 K\n0.936067 0.534819 0.998662 K\n0.735719 0.736041 0.165742 Cu\n0.264281 0.263959 0.665742 Cu\n0.736041 0.735719 0.834258 Cu\n0.236041 0.764281 0.915742 Cu\n0.763959 0.235719 0.415742 Cu\n0.764281 0.236041 0.084258 Cu\n0.235719 0.763959 0.584258 Cu\n0.263959 0.264281 0.334258 Cu\n0.763001 0.025817 0.416823 O\n0.236999 0.974183 0.916823 O\n0.025817 0.763001 0.583177 O\n0.525817 0.736999 0.166823 O\n0.474183 0.263001 0.666823 O\n0.736999 0.525817 0.833177 O\n0.263001 0.474183 0.333177 O\n0.974183 0.236999 0.083177 O\n0.767329 0.445058 0.420211 O\n0.267329 0.054942 0.329789 O\n0.732671 0.945058 0.829789 O\n0.054942 0.267329 0.670211 O\n0.945058 0.732671 0.170211 O\n0.232671 0.554942 0.920211 O\n0.445058 0.767329 0.579789 O\n0.554942 0.232671 0.079789 O\n",
"nsites": 48,
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"elements": [
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"density_atomic": 0.047271492502330856,
"volume": 1015.4111380687467,
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"formula_full": "K24 Cu8 O16",
"formula_reduced": "K3CuO2",
"formula_anonymous": "AB2C3",
"energy": -200.9286155,
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"updated_at": "2021-11-28T01:38:39.606000Z",
"spacegroup": 92
},
{
"id": "mp-1522133",
"created_at": "2022-09-04T14:48:12.260209Z",
"structure_string": "Ba2 Sr2 Nd2 Sb2 O12\n1.0\n6.058589 -0.000576 -0.016000\n-0.004254 6.071955 -0.011650\n-0.027257 -0.020435 8.567382\nBa Sr Nd Sb O\n2 2 2 2 12\ndirect\n0.504414 0.519977 0.249984 Ba\n0.495586 0.480023 0.750016 Ba\n0.993946 0.029916 0.252572 Sr\n0.006054 0.970084 0.747428 Sr\n-0.000000 0.500000 -0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.238670 0.199829 0.957441 O\n0.260812 0.703208 0.525838 O\n0.761330 0.800171 0.042559 O\n0.739188 0.296792 0.474162 O\n0.296440 0.740320 0.965955 O\n0.194432 0.232870 0.540534 O\n0.703560 0.259680 0.034045 O\n0.805568 0.767130 0.459466 O\n0.421574 0.998021 0.230361 O\n0.057047 0.465933 0.269115 O\n0.578426 0.001979 0.769639 O\n0.942953 0.534067 0.730885 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.184922985340235,
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"volume": 315.1682790460964,
"volume_molar": 9.489938697512756,
"formula_full": "Ba2 Sr2 Nd2 Sb2 O12",
"formula_reduced": "BaSrNdSbO6",
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"updated_at": "2021-11-28T01:38:33.108000Z",
"spacegroup": 2
},
{
"id": "mp-605843",
"created_at": "2022-09-04T14:48:12.261139Z",
"structure_string": "K4 C1 O4\n1.0\n4.063187 3.964860 0.000000\n-4.063187 3.964860 0.000000\n0.000000 3.611341 4.909944\nK C O\n4 1 4\ndirect\n0.613928 0.021300 0.321830 K\n0.297575 0.297575 0.885049 K\n0.699599 0.699599 0.912647 K\n0.021300 0.613928 0.321830 K\n0.125494 0.125494 0.600012 C\n0.192639 0.905074 0.774189 O\n0.905074 0.192639 0.774189 O\n0.353857 0.353857 0.422043 O\n0.055074 0.055074 0.431240 O\n",
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"density": 2.4394213617231406,
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"volume": 158.19807760224023,
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"formula_full": "K4 C1 O4",
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"energy": -48.18875043,
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"spacegroup": 8
},
{
"id": "mp-1104857",
"created_at": "2022-09-04T14:48:12.266137Z",
"structure_string": "Sr3 Li4 Si2 N6\n1.0\n-3.083661 -4.875268 0.005797\n-3.083661 4.875268 0.005797\n-0.014522 0.000000 -6.255188\nSr Li Si N\n3 4 2 6\ndirect\n0.691396 0.308604 0.500000 Sr\n0.308604 0.691396 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.038042 0.686077 0.121901 Li\n0.686077 0.038042 0.121901 Li\n0.961958 0.313923 0.878099 Li\n0.313923 0.961958 0.878099 Li\n0.111310 0.111310 0.328072 Si\n0.888690 0.888690 0.671928 Si\n0.051408 0.350884 0.205080 N\n0.350884 0.051408 0.205080 N\n0.948592 0.649116 0.794920 N\n0.649116 0.948592 0.794920 N\n0.819062 0.819062 0.378845 N\n0.180938 0.180938 0.621155 N\n",
"nsites": 15,
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"elements": [
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"N"
],
"chemical_system": "Li-N-Si-Sr",
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"volume": 188.077732690613,
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"formula_full": "Sr3 Li4 Si2 N6",
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},
{
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{
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{
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"structure_string": "Ho4 Al24 Pd9\n1.0\n-7.342556 0.016388 -1.415620\n-3.683867 6.558972 -0.717712\n0.068448 0.020109 -13.246795\nHo Al Pd\n4 24 9\ndirect\n0.392859 0.169232 0.808818 Ho\n0.607141 0.830768 0.191182 Ho\n0.734097 0.497813 0.808506 Ho\n0.265903 0.502187 0.191494 Ho\n0.685179 0.833865 0.944918 Al\n0.314821 0.166135 0.055082 Al\n0.145853 0.833339 0.560429 Al\n0.854147 0.166661 0.439571 Al\n0.478815 0.166764 0.558318 Al\n0.521185 0.833236 0.441682 Al\n0.215844 0.165434 0.329241 Al\n0.784156 0.834566 0.670759 Al\n0.437157 0.505842 0.670787 Al\n0.562843 0.494158 0.329213 Al\n0.108744 0.159816 0.669713 Al\n0.891256 0.840184 0.330287 Al\n0.353283 0.499695 0.945114 Al\n0.646717 0.500305 0.054886 Al\n0.015813 0.167333 0.953405 Al\n0.984187 0.832667 0.046595 Al\n0.186971 0.499455 0.441115 Al\n0.813029 0.500545 0.558885 Al\n0.733598 0.163436 0.183118 Al\n0.266402 0.836564 0.816882 Al\n0.061578 0.631190 0.815308 Al\n0.938422 0.368810 0.184692 Al\n0.855012 0.041530 0.816132 Al\n0.144988 0.958470 0.183868 Al\n0.119787 0.493347 0.638091 Pd\n0.880213 0.506653 0.361909 Pd\n0.657343 0.170948 0.999555 Pd\n0.342657 0.829052 0.000445 Pd\n0.538992 0.166720 0.361457 Pd\n0.461008 0.833280 0.638543 Pd\n0.778563 0.174037 0.637211 Pd\n0.221437 0.825963 0.362789 Pd\n0.000000 0.500000 0.000000 Pd\n",
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},
{
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"structure_string": "Hg4 H36 C12 S4 I12\n1.0\n16.591097 0.000000 0.000000\n0.000000 9.050672 0.000000\n0.000000 7.758873 9.853296\nHg H C S I\n4 36 12 4 12\ndirect\n0.521633 0.686000 0.567874 Hg\n0.978367 0.686000 0.067874 Hg\n0.478367 0.314000 0.432126 Hg\n0.021633 0.314000 0.932126 Hg\n0.268238 0.174981 0.787071 H\n0.231762 0.174981 0.287071 H\n0.731762 0.825019 0.212929 H\n0.768238 0.825019 0.712929 H\n0.305969 0.950427 0.928777 H\n0.194031 0.950427 0.428777 H\n0.694031 0.049573 0.071223 H\n0.805969 0.049573 0.571223 H\n0.229371 0.066156 0.956332 H\n0.270629 0.066156 0.456332 H\n0.770629 0.933844 0.043668 H\n0.729371 0.933844 0.543668 H\n0.415815 0.921682 0.113581 H\n0.084185 0.921682 0.613581 H\n0.584185 0.078318 0.886419 H\n0.915815 0.078318 0.386419 H\n0.422318 0.118536 0.115083 H\n0.077682 0.118536 0.615083 H\n0.577682 0.881464 0.884917 H\n0.922318 0.881464 0.384917 H\n0.327492 0.996573 0.151787 H\n0.172508 0.996573 0.651787 H\n0.672508 0.003427 0.848213 H\n0.827492 0.003427 0.348213 H\n0.302964 0.500618 0.785103 H\n0.197036 0.500618 0.285103 H\n0.697036 0.499382 0.214897 H\n0.802964 0.499382 0.714897 H\n0.258538 0.347676 0.953492 H\n0.241462 0.347676 0.453492 H\n0.741462 0.652324 0.046508 H\n0.758538 0.652324 0.546508 H\n0.358098 0.446953 0.928311 H\n0.141902 0.446953 0.428311 H\n0.641902 0.553047 0.071689 H\n0.858098 0.553047 0.571689 H\n0.282198 0.085647 0.895953 C\n0.217802 0.085647 0.395953 C\n0.717802 0.914353 0.104047 C\n0.782198 0.914353 0.604047 C\n0.383264 0.042714 0.092824 C\n0.116736 0.042714 0.592824 C\n0.616736 0.957286 0.907176 C\n0.883264 0.957286 0.407176 C\n0.314437 0.393320 0.894254 C\n0.185563 0.393320 0.394254 C\n0.685563 0.606680 0.105746 C\n0.814437 0.606680 0.605746 C\n0.362988 0.200796 0.913809 S\n0.137012 0.200796 0.413809 S\n0.637012 0.799204 0.086191 S\n0.862988 0.799204 0.586191 S\n0.375476 0.602329 0.505896 I\n0.124524 0.602329 0.005896 I\n0.624524 0.397671 0.494104 I\n0.875476 0.397671 0.994104 I\n0.591038 0.014882 0.344883 I\n0.908962 0.014882 0.844883 I\n0.408962 0.985118 0.655117 I\n0.091038 0.985118 0.155117 I\n0.581875 0.489586 0.827593 I\n0.918125 0.489586 0.327593 I\n0.418125 0.510414 0.172407 I\n0.081875 0.510414 0.672407 I\n",
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]
}