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{
"id": "mp-26126",
"created_at": "2022-09-04T14:40:43.931620Z",
"structure_string": "Li4 Fe4 P16 O48\n1.0\n9.099497 0.000000 0.000000\n0.000000 9.494020 0.000000\n0.000000 0.000000 10.500899\nLi Fe P O\n4 4 16 48\ndirect\n0.853044 0.752206 0.309936 Li\n0.353044 0.747794 0.690064 Li\n0.146956 0.252206 0.190064 Li\n0.646956 0.247794 0.809936 Li\n0.498799 0.737398 0.286210 Fe\n0.001201 0.262602 0.786210 Fe\n0.501201 0.237398 0.213790 Fe\n0.998799 0.762602 0.713790 Fe\n0.500455 0.515758 0.017646 P\n0.796958 0.530688 0.894288 P\n0.999545 0.484242 0.517646 P\n0.197121 0.543862 0.888681 P\n0.505163 0.950987 0.887302 P\n0.697121 0.956138 0.111319 P\n0.296958 0.969312 0.105712 P\n0.000455 0.984242 0.982354 P\n0.499545 0.015758 0.482354 P\n0.203042 0.030688 0.605712 P\n0.802879 0.043862 0.611319 P\n0.994837 0.049013 0.387302 P\n0.494837 0.450987 0.612698 P\n0.302879 0.456138 0.388681 P\n0.703042 0.469312 0.394288 P\n0.005163 0.549013 0.112698 P\n0.874591 0.113724 0.489169 O\n0.992017 0.637144 0.555918 O\n0.850293 0.634219 0.796061 O\n0.995769 0.649951 0.219388 O\n0.495769 0.850049 0.780612 O\n0.678193 0.852518 0.220542 O\n0.350293 0.865781 0.203939 O\n0.492017 0.862856 0.444082 O\n0.000765 0.876572 0.877951 O\n0.174840 0.876437 0.637475 O\n0.625409 0.886276 0.989169 O\n0.855441 0.895919 0.636015 O\n0.966495 0.896873 0.373074 O\n0.352520 0.927943 0.968262 O\n0.124889 0.948200 0.086229 O\n0.866394 0.957095 0.077315 O\n0.633606 0.042905 0.577315 O\n0.375111 0.051800 0.586229 O\n0.147480 0.072057 0.468262 O\n0.533505 0.103127 0.873074 O\n0.644559 0.104081 0.136015 O\n0.178193 0.647482 0.779458 O\n0.325160 0.123563 0.137475 O\n0.499235 0.123428 0.377951 O\n0.007983 0.137144 0.944082 O\n0.149707 0.134219 0.703939 O\n0.821807 0.147482 0.720542 O\n0.004231 0.149951 0.280612 O\n0.504231 0.350049 0.719388 O\n0.321807 0.352518 0.279458 O\n0.649707 0.365781 0.296061 O\n0.507983 0.362856 0.055918 O\n0.999235 0.376572 0.622049 O\n0.825160 0.376437 0.862525 O\n0.374591 0.386276 0.510831 O\n0.144559 0.395919 0.863985 O\n0.033505 0.396873 0.126926 O\n0.647480 0.427943 0.531738 O\n0.875111 0.448200 0.413771 O\n0.133606 0.457095 0.422685 O\n0.366394 0.542905 0.922685 O\n0.624889 0.551800 0.913771 O\n0.852520 0.572057 0.031738 O\n0.466495 0.603127 0.626926 O\n0.355441 0.604081 0.363985 O\n0.500765 0.623428 0.122049 O\n0.674840 0.623563 0.362525 O\n0.125409 0.613724 0.010831 O\n",
"nsites": 72,
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"elements": [
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"O"
],
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"volume": 907.1811336684207,
"volume_molar": 7.587739558010562,
"formula_full": "Li4 Fe4 P16 O48",
"formula_reduced": "LiFe(PO3)4",
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"energy": -546.33254696,
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"updated_at": "2021-11-28T01:35:09.945000Z",
"spacegroup": 19
},
{
"id": "mp-1351627",
"created_at": "2022-09-04T14:47:10.899118Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n8.386524 0.000000 0.000000\n-1.829311 8.212199 0.000000\n-3.151165 -4.150336 8.932967\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.196576 0.458308 0.081288 Na\n0.726677 0.986241 0.089883 Na\n0.248871 0.749753 0.256969 Na\n0.499647 0.496925 0.257353 Na\n0.511533 0.501495 0.737109 Na\n0.010460 0.001453 0.736766 Na\n0.800476 0.517810 0.919891 Na\n0.287562 0.031972 0.917173 Na\n0.344140 0.092999 0.345792 Fe\n0.842863 0.593117 0.345901 Fe\n0.146769 0.411456 0.657660 Fe\n0.651526 0.913796 0.651624 Fe\n0.020492 0.269773 0.425260 P\n0.515356 0.764583 0.423768 P\n0.978366 0.734484 0.575835 P\n0.480212 0.232167 0.576144 P\n0.455432 0.211867 0.063499 C\n0.958825 0.708931 0.063650 C\n0.045240 0.287757 0.935336 C\n0.544951 0.787887 0.936490 C\n0.984500 0.230227 0.075669 O\n0.487740 0.733048 0.079113 O\n0.532631 0.295969 0.127542 O\n0.050443 0.777707 0.127133 O\n0.323154 0.059098 0.156840 O\n0.813577 0.566841 0.157484 O\n0.685314 0.745810 0.319857 O\n0.008403 0.446489 0.329100 O\n0.198963 0.261161 0.322184 O\n0.492468 0.932706 0.327234 O\n0.974876 0.721076 0.431645 O\n0.471390 0.224836 0.431609 O\n0.348803 0.597977 0.466124 O\n0.855142 0.104025 0.473463 O\n0.641165 0.403772 0.530571 O\n0.139066 0.905775 0.530559 O\n0.527922 0.770902 0.566715 O\n0.032677 0.275286 0.569511 O\n0.499265 0.062113 0.672999 O\n0.800129 0.743962 0.676303 O\n0.999043 0.566606 0.675074 O\n0.304332 0.243313 0.679096 O\n0.188862 0.433001 0.841823 O\n0.687069 0.930865 0.843691 O\n0.965774 0.209576 0.868401 O\n0.461903 0.706207 0.875357 O\n0.505381 0.272537 0.923552 O\n0.006498 0.773882 0.923959 O\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.772522237554705,
"density_atomic": 0.07801965918461982,
"volume": 615.2295524185312,
"volume_molar": 7.718747842450402,
"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -79.16007322,
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"updated_at": "2021-11-28T01:37:57.386000Z",
"spacegroup": 1
},
{
"id": "mp-774705",
"created_at": "2022-09-04T14:47:23.264684Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n-8.908442 5.252384 0.071694\n-0.072115 -5.243143 6.545078\n-0.021477 5.265635 6.561952\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.918712 0.722135 0.539597 Na\n0.910117 0.183440 0.076124 Na\n0.743031 0.494160 0.006721 Na\n0.742647 0.243000 0.754278 Na\n0.262891 0.751357 0.238604 Na\n0.263234 0.252774 0.738219 Na\n0.080109 0.279633 0.437701 Na\n0.082827 0.795265 0.949145 Na\n0.654208 0.310068 0.438791 Fe\n0.654099 0.811236 0.939018 Fe\n0.342340 0.195571 0.069115 Fe\n0.348376 0.696850 0.565420 Fe\n0.574740 0.554248 0.695033 P\n0.576232 0.060876 0.188351 P\n0.424165 0.445799 0.310319 P\n0.423856 0.943644 0.808311 P\n0.936501 0.481070 0.275366 C\n0.936350 0.977525 0.772581 C\n0.064664 0.019424 0.223092 C\n0.063510 0.518559 0.724377 C\n0.924331 0.939831 0.305897 O\n0.920887 0.433147 0.812161 O\n0.872458 0.339826 0.423511 O\n0.872867 0.822424 0.904839 O\n0.843160 0.520007 0.215937 O\n0.842516 0.028939 0.724325 O\n0.680143 0.994828 0.065668 O\n0.670900 0.662497 0.775589 O\n0.677816 0.478852 0.583346 O\n0.672766 0.180298 0.259940 O\n0.568355 0.593479 0.152721 O\n0.568391 0.097001 0.656445 O\n0.533876 0.185073 0.064101 O\n0.526537 0.671395 0.577488 O\n0.469429 0.828264 0.934344 O\n0.469441 0.330375 0.436333 O\n0.433285 0.905363 0.337617 O\n0.430489 0.397812 0.844797 O\n0.327001 0.827736 0.735113 O\n0.323697 0.523569 0.420264 O\n0.324926 0.325883 0.241680 O\n0.320904 0.016572 0.922409 O\n0.158177 0.969315 0.274824 O\n0.156309 0.469240 0.774557 O\n0.131599 0.165825 0.077976 O\n0.124643 0.662740 0.581564 O\n0.076448 0.571067 0.196089 O\n0.076041 0.069543 0.697841 O\n",
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"density": 2.77252220463156,
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"volume_molar": 7.718747934108984,
"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
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"energy": -349.03144821,
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"spacegroup": 1
},
{
"id": "mp-1221809",
"created_at": "2022-09-04T14:43:21.097894Z",
"structure_string": "Na2 Te1 Br6 O6\n1.0\n4.352676 7.633024 0.000000\n-4.352676 7.633024 0.000000\n0.000000 3.122926 6.751182\nNa Te Br O\n2 1 6 6\ndirect\n0.330698 0.669302 0.500000 Na\n0.540221 0.459779 0.000000 Na\n0.022071 0.977929 0.000000 Te\n0.106437 0.611904 0.281903 Br\n0.693419 0.069853 0.234392 Br\n0.930147 0.306581 0.765608 Br\n0.388096 0.893563 0.718097 Br\n0.949606 0.844793 0.780532 Br\n0.155207 0.050394 0.219468 Br\n0.744342 0.559659 0.222899 O\n0.624549 0.671916 0.129984 O\n0.328084 0.375451 0.870016 O\n0.440341 0.255658 0.777101 O\n0.337203 0.526324 0.292541 O\n0.473676 0.662797 0.707459 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Br-Na-O-Te",
"density": 2.7724779397518344,
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"volume": 448.60362675102385,
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"formula_full": "Na2 Te1 Br6 O6",
"formula_reduced": "Na2Te(BrO)6",
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"spacegroup": 5
},
{
"id": "mp-765591",
"created_at": "2022-09-04T14:44:23.824737Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n0.000242 -0.000550 5.058226\n8.246993 0.002411 0.000374\n0.002675 9.060297 -0.001039\nLi Fe P O\n4 4 4 16\ndirect\n0.909855 0.057542 0.601944 Li\n0.410234 0.442710 0.102306 Li\n0.910166 0.557137 0.897913 Li\n0.409881 0.942599 0.398122 Li\n0.513456 0.341299 0.530630 Fe\n0.013483 0.658796 0.469328 Fe\n0.013118 0.158803 0.030517 Fe\n0.513247 0.841085 0.969323 Fe\n0.565976 0.230796 0.862552 P\n0.066365 0.269432 0.362244 P\n0.566509 0.730610 0.637726 P\n0.066147 0.769197 0.137423 P\n0.671485 0.071809 0.939706 O\n0.172492 0.428312 0.439170 O\n0.672577 0.571778 0.560723 O\n0.171433 0.928082 0.060129 O\n0.195649 0.129744 0.453049 O\n0.695523 0.370292 0.953385 O\n0.195547 0.629572 0.046787 O\n0.695718 0.870333 0.547043 O\n0.263424 0.243208 0.866406 O\n0.763752 0.257293 0.366318 O\n0.263840 0.742734 0.633641 O\n0.763421 0.756748 0.133584 O\n0.671087 0.224356 0.701139 O\n0.171153 0.275907 0.200746 O\n0.671335 0.723995 0.799245 O\n0.171126 0.775832 0.298898 O\n",
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"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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{
"id": "mp-1219605",
"created_at": "2022-09-04T14:42:08.845054Z",
"structure_string": "Rb2 Al2 Si6 O16\n1.0\n7.362822 0.000000 0.000000\n-1.789731 7.578495 0.000000\n-2.151713 -3.520513 6.970790\nRb Al Si O\n2 2 6 16\ndirect\n0.146151 0.296335 0.293268 Rb\n0.853849 0.703665 0.706732 Rb\n0.219324 0.817369 0.203007 Al\n0.780676 0.182631 0.796993 Al\n0.229477 0.201433 0.824573 Si\n0.770523 0.798567 0.175427 Si\n0.342682 0.604337 0.846842 Si\n0.350167 0.840446 0.605552 Si\n0.657318 0.395663 0.153158 Si\n0.649833 0.159554 0.394448 Si\n0.284116 0.664202 0.670777 O\n0.715884 0.335798 0.329223 O\n0.407143 0.051545 0.297128 O\n0.410103 0.298107 0.039332 O\n0.592857 0.948455 0.702872 O\n0.589897 0.701893 0.960668 O\n0.257937 0.726043 0.373369 O\n0.271114 0.360818 0.736526 O\n0.742063 0.273957 0.626631 O\n0.728886 0.639182 0.263474 O\n0.222579 0.667452 0.983451 O\n0.235054 0.994392 0.679336 O\n0.777421 0.332548 0.016549 O\n0.764946 0.005608 0.320664 O\n0.983178 0.846055 0.149325 O\n0.016822 0.153945 0.850675 O\n",
"nsites": 26,
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"elements": [
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"formula_full": "Rb2 Al2 Si6 O16",
"formula_reduced": "RbAlSi3O8",
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"energy": -205.53380094,
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"spacegroup": 2
},
{
"id": "mp-1104978",
"created_at": "2022-09-04T14:47:46.605489Z",
"structure_string": "Rb2 Co2 Cl6 O4\n1.0\n2.976513 7.638140 0.000000\n-2.976513 7.638140 0.000000\n0.000000 4.161316 7.449379\nRb Co Cl O\n2 2 6 4\ndirect\n0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.195707 0.804293 0.750000 Cl\n0.804293 0.195707 0.250000 Cl\n0.087626 0.643064 0.546430 Cl\n0.356936 0.912374 0.953570 Cl\n0.912374 0.356936 0.453570 Cl\n0.643064 0.087626 0.046430 Cl\n0.716300 0.123004 0.619696 O\n0.876996 0.283700 0.880304 O\n0.283700 0.876996 0.380304 O\n0.123004 0.716300 0.119696 O\n",
"nsites": 14,
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],
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"volume": 338.7236058881448,
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"formula_full": "Rb2 Co2 Cl6 O4",
"formula_reduced": "RbCoCl3O2",
"formula_anonymous": "ABC2D3",
"energy": -59.51106987,
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"updated_at": "2021-11-28T01:38:22.403000Z",
"spacegroup": 15
},
{
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{
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{
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"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n6.553678 0.000000 0.000000\n0.000000 5.234980 0.000000\n0.000000 0.143487 17.935838\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.279907 0.763560 0.040135 Na\n0.011074 0.250970 0.131269 Na\n0.511074 0.749030 0.368731 Na\n0.779907 0.236440 0.459865 Na\n0.220093 0.763560 0.540135 Na\n0.488926 0.250970 0.631269 Na\n0.988926 0.749030 0.868731 Na\n0.720093 0.236440 0.959865 Na\n0.734400 0.784272 0.172831 Fe\n0.234400 0.215728 0.327169 Fe\n0.765600 0.784272 0.672831 Fe\n0.265600 0.215728 0.827169 Fe\n0.245078 0.709725 0.212305 P\n0.745078 0.290275 0.287695 P\n0.254922 0.709725 0.712305 P\n0.754922 0.290275 0.787695 P\n0.764057 0.729900 0.032866 C\n0.264057 0.270100 0.467134 C\n0.735943 0.729900 0.532866 C\n0.235943 0.270100 0.967134 C\n0.233584 0.298336 0.037570 O\n0.759888 0.956476 0.063999 O\n0.758297 0.535951 0.079475 O\n0.056913 0.774488 0.163103 O\n0.433073 0.760238 0.161480 O\n0.756433 0.128986 0.215987 O\n0.235179 0.422051 0.235081 O\n0.735179 0.577949 0.264919 O\n0.256433 0.871014 0.284013 O\n0.556913 0.225512 0.336897 O\n0.933073 0.239762 0.338520 O\n0.258297 0.464049 0.420525 O\n0.259888 0.043524 0.436001 O\n0.733584 0.701664 0.462430 O\n0.266416 0.298336 0.537570 O\n0.740112 0.956476 0.563999 O\n0.741703 0.535951 0.579475 O\n0.066927 0.760238 0.661480 O\n0.443087 0.774488 0.663103 O\n0.743567 0.128986 0.715987 O\n0.264821 0.422051 0.735081 O\n0.764821 0.577949 0.764919 O\n0.243567 0.871014 0.784013 O\n0.566927 0.239762 0.838520 O\n0.943087 0.225512 0.836897 O\n0.241703 0.464049 0.920525 O\n0.240112 0.043524 0.936001 O\n0.766416 0.701664 0.962430 O\n",
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{
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"structure_string": "K4 Zn2 Cr4 H8 O20\n1.0\n2.874038 7.555024 0.000000\n-2.874038 7.555024 0.000000\n0.000000 5.300767 11.356223\nK Zn Cr H O\n4 2 4 8 20\ndirect\n0.687849 0.050470 0.543959 K\n0.312151 0.949530 0.456041 K\n0.949530 0.312151 0.956041 K\n0.050470 0.687849 0.043959 K\n0.845415 0.154585 0.750000 Zn\n0.154585 0.845415 0.250000 Zn\n0.456036 0.770733 0.790151 Cr\n0.543964 0.229267 0.209849 Cr\n0.229267 0.543964 0.709849 Cr\n0.770733 0.456036 0.290151 Cr\n0.666577 0.943451 0.866446 H\n0.333423 0.056549 0.133554 H\n0.056549 0.333423 0.633554 H\n0.943451 0.666577 0.366446 H\n0.511557 0.188173 0.910403 H\n0.488443 0.811827 0.089597 H\n0.811827 0.488443 0.589597 H\n0.188173 0.511557 0.410403 H\n0.520422 0.813846 0.644915 O\n0.479578 0.186154 0.355085 O\n0.186154 0.479578 0.855085 O\n0.813846 0.520422 0.144915 O\n0.554248 0.838007 0.844064 O\n0.445752 0.161993 0.155936 O\n0.161993 0.445752 0.655936 O\n0.838007 0.554248 0.344064 O\n0.533851 0.389078 0.659624 O\n0.466149 0.610922 0.340376 O\n0.610922 0.466149 0.840376 O\n0.389078 0.533851 0.159624 O\n0.858966 0.042837 0.164305 O\n0.141034 0.957163 0.835695 O\n0.957163 0.141034 0.335695 O\n0.042837 0.858966 0.664305 O\n0.687010 0.027663 0.892879 O\n0.312990 0.972337 0.107121 O\n0.972337 0.312990 0.607121 O\n0.027663 0.687010 0.392879 O\n",
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{
"id": "mp-510018",
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"structure_string": "Rb4 Cu2 H24 Se4 O28\n1.0\n12.768903 0.000000 0.000000\n0.000000 6.410741 0.000000\n0.000000 2.330325 9.198808\nRb Cu H Se O\n4 2 24 4 28\ndirect\n0.349252 0.653527 0.123939 Rb\n0.849252 0.346473 0.376061 Rb\n0.650748 0.346473 0.876061 Rb\n0.150748 0.653527 0.623939 Rb\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.864935 0.691389 0.031899 H\n0.364935 0.308611 0.468101 H\n0.135065 0.308611 0.968101 H\n0.635065 0.691389 0.531899 H\n0.942064 0.679640 0.900982 H\n0.442064 0.320360 0.599018 H\n0.057936 0.320360 0.099018 H\n0.557936 0.679640 0.400982 H\n0.875542 0.086154 0.772684 H\n0.375542 0.913846 0.727316 H\n0.124458 0.913846 0.227316 H\n0.624458 0.086154 0.272684 H\n0.910515 0.310108 0.808818 H\n0.410515 0.689892 0.691182 H\n0.089485 0.689892 0.191182 H\n0.589485 0.310108 0.308818 H\n0.811771 0.003827 0.167501 H\n0.311771 0.996173 0.332499 H\n0.188229 0.996173 0.832499 H\n0.688229 0.003827 0.667501 H\n0.899202 0.926389 0.286603 H\n0.399202 0.073611 0.213397 H\n0.100798 0.073611 0.713397 H\n0.600798 0.926389 0.786603 H\n0.358642 0.270020 0.891447 Se\n0.858642 0.729980 0.608553 Se\n0.641358 0.729980 0.108553 Se\n0.141358 0.270020 0.391447 Se\n0.938949 0.719486 0.996796 O\n0.438949 0.280514 0.503204 O\n0.061051 0.280514 0.003204 O\n0.561051 0.719486 0.496796 O\n0.889812 0.157680 0.853053 O\n0.389812 0.842320 0.646947 O\n0.110188 0.842320 0.146947 O\n0.610188 0.157680 0.353053 O\n0.884582 0.032924 0.193457 O\n0.384582 0.967076 0.306543 O\n0.115418 0.967076 0.806543 O\n0.615418 0.032924 0.693457 O\n0.430090 0.240154 0.042271 O\n0.930090 0.759846 0.457729 O\n0.569910 0.759846 0.957729 O\n0.069910 0.240154 0.542271 O\n0.250654 0.413865 0.903394 O\n0.750654 0.586135 0.596606 O\n0.749346 0.586135 0.096606 O\n0.249346 0.413865 0.403394 O\n0.431017 0.409630 0.750878 O\n0.931017 0.590370 0.749122 O\n0.568983 0.590370 0.249122 O\n0.068983 0.409630 0.250878 O\n0.324850 0.029790 0.862832 O\n0.824850 0.970210 0.637168 O\n0.675150 0.970210 0.137168 O\n0.175150 0.029790 0.362832 O\n",
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]
}