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{
"id": "mp-1204366",
"created_at": "2022-09-04T14:41:08.265503Z",
"structure_string": "Re4 C4 S4 N8 Cl12 O8\n1.0\n7.972483 0.000000 0.000000\n0.000000 11.075076 0.000000\n0.000000 0.000000 13.226058\nRe C S N Cl O\n4 4 4 8 12 8\ndirect\n0.819403 0.672975 0.758312 Re\n0.180597 0.327025 0.258312 Re\n0.819403 0.827025 0.258312 Re\n0.180597 0.172975 0.758312 Re\n0.698331 0.437028 0.481715 C\n0.301669 0.562972 0.981715 C\n0.698331 0.062972 0.981715 C\n0.301669 0.937028 0.481715 C\n0.493704 0.449814 0.645808 S\n0.506296 0.550186 0.145808 S\n0.493704 0.050186 0.145808 S\n0.506296 0.949814 0.645808 S\n0.762428 0.446423 0.400834 N\n0.237572 0.553577 0.900834 N\n0.762428 0.053577 0.900834 N\n0.237572 0.946423 0.400834 N\n0.636087 0.425701 0.569815 N\n0.363913 0.574299 0.069815 N\n0.636087 0.074299 0.069815 N\n0.363913 0.925701 0.569815 N\n0.003153 0.792722 0.844124 Cl\n0.996847 0.207278 0.344124 Cl\n0.003153 0.707278 0.344124 Cl\n0.996847 0.292722 0.844124 Cl\n0.608357 0.778015 0.843445 Cl\n0.391643 0.221985 0.343445 Cl\n0.608357 0.721985 0.343445 Cl\n0.391643 0.278015 0.843445 Cl\n0.050933 0.586651 0.679633 Cl\n0.949067 0.413349 0.179633 Cl\n0.050933 0.913349 0.179633 Cl\n0.949067 0.086651 0.679633 Cl\n0.749879 0.537091 0.804859 O\n0.250121 0.462909 0.304859 O\n0.749879 0.962909 0.304859 O\n0.250121 0.037091 0.804859 O\n0.732065 0.711015 0.643254 O\n0.267935 0.288985 0.143254 O\n0.732065 0.788985 0.143254 O\n0.267935 0.211015 0.643254 O\n",
"nsites": 40,
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"elements": [
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"S",
"N",
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"density_atomic": 0.03425226153582791,
"volume": 1167.8061011580198,
"volume_molar": 17.581731803900983,
"formula_full": "Re4 C4 S4 N8 Cl12 O8",
"formula_reduced": "ReCSN2Cl3O2",
"formula_anonymous": "ABCD2E2F3",
"energy": -256.49645794,
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"band_gap": 0.359,
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"updated_at": "2021-11-28T01:35:10.848000Z",
"spacegroup": 29
},
{
"id": "mp-765311",
"created_at": "2022-09-04T14:41:08.539665Z",
"structure_string": "Li2 V2 Cr2 P4 H4 O20\n1.0\n-0.724402 -2.002116 4.804921\n5.318551 0.009377 -0.052464\n0.482053 12.186392 4.674632\nLi V Cr P H O\n2 2 2 4 4 20\ndirect\n0.128276 0.506581 0.067300 Li\n0.628126 0.006580 0.567247 Li\n0.249162 0.250522 0.753147 V\n0.749420 0.750189 0.253110 V\n0.500670 0.492837 0.499685 Cr\n0.000783 0.992863 0.999433 Cr\n0.561917 0.230039 0.116110 P\n0.061763 0.730067 0.616068 P\n0.945342 0.267777 0.386405 P\n0.445444 0.767939 0.886438 P\n0.178933 0.871201 0.170689 H\n0.678844 0.370998 0.670622 H\n0.324420 0.668829 0.337182 H\n0.824220 0.168668 0.837210 H\n0.504802 0.679283 0.362310 O\n0.004627 0.179553 0.862371 O\n0.523160 0.986076 0.187249 O\n0.022503 0.485677 0.687001 O\n0.943155 0.032381 0.317592 O\n0.442939 0.532602 0.817529 O\n0.327917 0.219733 0.040982 O\n0.827833 0.719926 0.540882 O\n0.820250 0.255131 0.061908 O\n0.320109 0.755135 0.561960 O\n0.692878 0.232900 0.445788 O\n0.193074 0.732882 0.945799 O\n0.176059 0.279566 0.460800 O\n0.676237 0.779584 0.960797 O\n0.556203 0.474266 0.178075 O\n0.056176 0.974165 0.678131 O\n0.970786 0.512677 0.315235 O\n0.470721 0.012848 0.815312 O\n0.009854 0.802972 0.138557 O\n0.509560 0.302965 0.638519 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.073417109639945,
"density_atomic": 0.0942514749644213,
"volume": 360.73706021931815,
"volume_molar": 6.389439276439208,
"formula_full": "Li2 V2 Cr2 P4 H4 O20",
"formula_reduced": "LiVCrP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -257.25619228,
"energy_per_atom": -7.566358596470588,
"energy_above_hull": null,
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"energy_uncorrected": -236.11819228,
"band_gap": 1.5227000000000002,
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"updated_at": "2021-11-28T01:35:10.297000Z",
"spacegroup": 1
},
{
"id": "mp-1195950",
"created_at": "2022-09-04T14:41:04.260749Z",
"structure_string": "Na4 La4 P8 H16 C4 O28\n1.0\n15.326479 0.000000 0.000000\n0.000000 6.961663 0.000000\n0.000000 0.650528 7.042633\nNa La P H C O\n4 4 8 16 4 28\ndirect\n0.536453 0.136782 0.791775 Na\n0.036453 0.363218 0.208225 Na\n0.463547 0.863218 0.208225 Na\n0.963547 0.636782 0.791775 Na\n0.602669 0.427724 0.344445 La\n0.102669 0.072276 0.655555 La\n0.397331 0.572276 0.655555 La\n0.897331 0.927724 0.344445 La\n0.409567 0.363815 0.171247 P\n0.909567 0.136185 0.828753 P\n0.590433 0.636185 0.828753 P\n0.090433 0.863815 0.171247 P\n0.657053 0.902331 0.477962 P\n0.157053 0.597669 0.522038 P\n0.342947 0.097669 0.522038 P\n0.842947 0.402331 0.477962 P\n0.701756 0.208057 0.031413 H\n0.201756 0.291943 0.968587 H\n0.298244 0.791943 0.968587 H\n0.798244 0.708057 0.031413 H\n0.611706 0.123591 0.099775 H\n0.111706 0.376409 0.900225 H\n0.388294 0.876409 0.900225 H\n0.888294 0.623591 0.099775 H\n0.267529 0.325764 0.311706 H\n0.767529 0.174236 0.688294 H\n0.732471 0.674236 0.688294 H\n0.232471 0.825764 0.311706 H\n0.297247 0.122902 0.192317 H\n0.797247 0.377098 0.807683 H\n0.702753 0.877098 0.807683 H\n0.202753 0.622902 0.192317 H\n0.321483 0.225963 0.289120 C\n0.821483 0.274037 0.710880 C\n0.678517 0.774037 0.710880 C\n0.178517 0.725963 0.289120 C\n0.596893 0.774113 0.367221 O\n0.096893 0.725887 0.632779 O\n0.403107 0.225887 0.632779 O\n0.903107 0.274113 0.367221 O\n0.625968 0.539482 0.015927 O\n0.125968 0.960518 0.984073 O\n0.374032 0.460518 0.984073 O\n0.874032 0.039482 0.015927 O\n0.560909 0.482080 0.691390 O\n0.060909 0.017920 0.308610 O\n0.439091 0.517920 0.308610 O\n0.939091 0.982080 0.691390 O\n0.752077 0.430369 0.387521 O\n0.252077 0.069631 0.612479 O\n0.247923 0.569631 0.612479 O\n0.747923 0.930369 0.387521 O\n0.658445 0.109734 0.008145 O\n0.158445 0.390266 0.991855 O\n0.341555 0.890266 0.991855 O\n0.841555 0.609734 0.008145 O\n0.488589 0.228182 0.147728 O\n0.988589 0.271818 0.852272 O\n0.511411 0.771818 0.852272 O\n0.011411 0.728182 0.147728 O\n0.613166 0.098261 0.503692 O\n0.113166 0.401739 0.496308 O\n0.386834 0.901739 0.496308 O\n0.886834 0.598261 0.503692 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
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"La",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-La-Na-O-P",
"density": 3.110387422086674,
"density_atomic": 0.08517056455417993,
"volume": 751.4333189524345,
"volume_molar": 7.0706831538836505,
"formula_full": "Na4 La4 P8 H16 C4 O28",
"formula_reduced": "NaLaP2H4CO7",
"formula_anonymous": "ABCD2E4F7",
"energy": -433.84697224,
"energy_per_atom": -6.77885894125,
"energy_above_hull": null,
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"energy_uncorrected": -414.61097224,
"band_gap": 4.7036,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:35:10.228000Z",
"spacegroup": 14
},
{
"id": "mp-684743",
"created_at": "2022-09-04T14:41:08.876027Z",
"structure_string": "Ga1 Ge5 H6 C4 N1 O12\n1.0\n4.652899 6.435495 0.000000\n-4.652899 6.435495 0.000000\n0.000000 6.358323 6.463376\nGa Ge H C N O\n1 5 6 4 1 12\ndirect\n0.750664 0.249336 0.500000 Ga\n0.748107 0.756088 0.754829 Ge\n0.507460 0.501093 0.744937 Ge\n0.498907 0.492540 0.255063 Ge\n0.248715 0.751285 0.500000 Ge\n0.243912 0.251893 0.245171 Ge\n0.811783 0.870322 0.323136 H\n0.654052 0.033088 0.190413 H\n0.228539 0.919011 0.095729 H\n0.966912 0.345948 0.809587 H\n0.129678 0.188217 0.676864 H\n0.080989 0.771461 0.904271 H\n0.034564 0.202811 0.814437 C\n0.797189 0.965436 0.185563 C\n0.174040 0.904548 0.017923 C\n0.095452 0.825960 0.982077 C\n0.972042 0.027958 0.000000 N\n0.004936 0.278020 0.272803 O\n0.721980 0.995064 0.727197 O\n0.716235 0.564844 0.003976 O\n0.719509 0.444638 0.562878 O\n0.566835 0.718242 0.719628 O\n0.555362 0.280491 0.437122 O\n0.281758 0.433165 0.280372 O\n0.435156 0.283765 0.996024 O\n0.418697 0.716146 0.283135 O\n0.288378 0.002705 0.423735 O\n0.283854 0.581303 0.716865 O\n0.997295 0.711622 0.576265 O\n",
"nsites": 29,
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"elements": [
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"C",
"N",
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],
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"density": 2.973003645414805,
"density_atomic": 0.07492090215908231,
"volume": 387.0748905081686,
"volume_molar": 8.03799819069579,
"formula_full": "Ga1 Ge5 H6 C4 N1 O12",
"formula_reduced": "GaGe5H6C4NO12",
"formula_anonymous": "ABC4D5E6F12",
"energy": -183.21106543,
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"updated_at": "2021-11-28T01:35:25.662000Z",
"spacegroup": 5
},
{
"id": "mp-1234047",
"created_at": "2022-09-04T14:41:04.905492Z",
"structure_string": "Ba6 Mg1 Nb2 Ir1 Cl2 O12\n1.0\n5.996659 0.001420 -0.003180\n-2.997099 5.162728 -0.013894\n-0.008114 -0.047243 15.845030\nBa Mg Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.337198 0.673042 0.390784 Ba\n0.334017 0.667882 0.784573 Ba\n0.665921 0.332088 0.640863 Ba\n0.668513 0.336152 0.908755 Ba\n0.337005 0.672407 0.022698 Ba\n0.666221 0.332695 0.210493 Ba\n0.330938 0.663146 0.206897 Mg\n0.000850 0.001330 0.815711 Nb\n0.997985 0.996518 0.178542 Nb\n0.001067 0.001824 0.001386 Ir\n0.665404 0.331559 0.430760 Cl\n0.333072 0.666137 0.586914 Cl\n0.153274 0.306147 0.910518 O\n0.328169 0.163906 0.759310 O\n0.161187 0.323033 0.250910 O\n0.834945 0.669826 0.760027 O\n0.835679 0.164014 0.759372 O\n0.848882 0.697976 0.089196 O\n0.163127 0.834094 0.251385 O\n0.303262 0.149840 0.089222 O\n0.846487 0.149758 0.089044 O\n0.696726 0.849662 0.910602 O\n0.670085 0.833911 0.251176 O\n0.153317 0.849718 0.910684 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ba-Cl-Ir-Mg-Nb-O",
"density": 5.040382204584544,
"density_atomic": 0.048918584415919536,
"volume": 490.61108955944565,
"volume_molar": 12.310537665599783,
"formula_full": "Ba6 Mg1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6MgNb2Ir(ClO6)2",
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"energy": -170.87242138000002,
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"spacegroup": 156
},
{
"id": "mp-1197904",
"created_at": "2022-09-04T14:41:02.002813Z",
"structure_string": "Cd2 H24 C4 S4 N12 Cl8\n1.0\n8.589005 0.000000 0.000000\n0.000000 7.335154 0.000000\n0.000000 6.197342 11.010517\nCd H C S N Cl\n2 24 4 4 12 8\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.974515 0.250341 0.554747 H\n0.525485 0.250341 0.054747 H\n0.025485 0.749659 0.445253 H\n0.474515 0.749659 0.945253 H\n0.037820 0.172072 0.237521 H\n0.462180 0.172072 0.737521 H\n0.962180 0.827928 0.762479 H\n0.537820 0.827928 0.262479 H\n0.177218 0.235144 0.570669 H\n0.322782 0.235144 0.070669 H\n0.822782 0.764856 0.429331 H\n0.677218 0.764856 0.929331 H\n0.858201 0.308921 0.377308 H\n0.641799 0.308921 0.877308 H\n0.141799 0.691079 0.622692 H\n0.358201 0.691079 0.122692 H\n0.014483 0.436999 0.164057 H\n0.485517 0.436999 0.664057 H\n0.985517 0.563001 0.835943 H\n0.514483 0.563001 0.335943 H\n0.855797 0.270665 0.214664 H\n0.644203 0.270665 0.714664 H\n0.144203 0.729335 0.785336 H\n0.355797 0.729335 0.285336 H\n0.099422 0.266311 0.410383 C\n0.400578 0.266311 0.910383 C\n0.900578 0.733689 0.589617 C\n0.599422 0.733689 0.089617 C\n0.272353 0.257301 0.348505 S\n0.227647 0.257301 0.848505 S\n0.727647 0.742699 0.651495 S\n0.772353 0.742699 0.151495 S\n0.966071 0.286739 0.348271 N\n0.533929 0.286739 0.848271 N\n0.033929 0.713261 0.651729 N\n0.466071 0.713261 0.151729 N\n0.969450 0.294530 0.234401 N\n0.530550 0.294530 0.734401 N\n0.030550 0.705470 0.765599 N\n0.469450 0.705470 0.265599 N\n0.081614 0.255195 0.518732 N\n0.418386 0.255195 0.018732 N\n0.918386 0.744805 0.481268 N\n0.581614 0.744805 0.981268 N\n0.657853 0.328793 0.483157 Cl\n0.842147 0.328793 0.983157 Cl\n0.342147 0.671207 0.516843 Cl\n0.157853 0.671207 0.016843 Cl\n0.375539 0.915241 0.712400 Cl\n0.124461 0.915241 0.212400 Cl\n0.624461 0.084759 0.287600 Cl\n0.875539 0.084759 0.787600 Cl\n",
"nsites": 54,
"nelements": 6,
"elements": [
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"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cd-Cl-H-N-S",
"density": 2.099416820361731,
"density_atomic": 0.07784557955307105,
"volume": 693.6810068089432,
"volume_molar": 7.736008639892545,
"formula_full": "Cd2 H24 C4 S4 N12 Cl8",
"formula_reduced": "CdH12C2S2(N3Cl2)2",
"formula_anonymous": "AB2C2D4E6F12",
"energy": -281.07964149,
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"updated_at": "2021-11-28T01:35:09.616000Z",
"spacegroup": 14
},
{
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],
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"formula_full": "Si8 Te4 H88 Pd2 C32 Cl4",
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"updated_at": "2021-11-28T01:35:11.800000Z",
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},
{
"id": "mp-849796",
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"structure_string": "Na2 Zn8 H36 S2 Cl2 O32\n1.0\n4.235618 -7.336305 0.000000\n4.235618 7.336305 0.000000\n0.000000 0.000000 13.189807\nNa Zn H S Cl O\n2 8 36 2 2 32\ndirect\n0.333333 0.666667 0.091890 Na\n0.666667 0.333333 0.908110 Na\n0.127524 0.713627 0.492586 Zn\n0.000000 0.000000 0.637539 Zn\n0.000000 0.000000 0.362461 Zn\n0.286373 0.413897 0.492586 Zn\n0.586103 0.872476 0.492586 Zn\n0.413897 0.127524 0.507414 Zn\n0.713627 0.586103 0.507414 Zn\n0.872476 0.286373 0.507414 Zn\n0.008831 0.459660 0.215896 H\n0.234025 0.909031 0.654805 H\n0.241363 0.923984 0.204778 H\n0.272511 0.951722 0.998240 H\n0.241966 0.822423 0.907535 H\n0.119388 0.478520 0.354780 H\n0.048278 0.320789 0.998240 H\n0.359132 0.880612 0.354780 H\n0.076016 0.317378 0.204778 H\n0.090969 0.324993 0.654805 H\n0.177577 0.419543 0.907535 H\n0.450828 0.991169 0.215896 H\n0.317378 0.241363 0.795222 H\n0.324993 0.234025 0.345195 H\n0.320789 0.272511 0.001760 H\n0.521480 0.640868 0.354780 H\n0.580457 0.758034 0.907535 H\n0.459660 0.450828 0.784104 H\n0.540340 0.549172 0.215896 H\n0.419543 0.241966 0.092465 H\n0.478520 0.359132 0.645220 H\n0.679211 0.727489 0.998240 H\n0.675007 0.765975 0.654805 H\n0.682622 0.758637 0.204778 H\n0.549172 0.008831 0.784104 H\n0.822423 0.580457 0.092465 H\n0.909031 0.675007 0.345195 H\n0.923984 0.682622 0.795222 H\n0.640868 0.119388 0.645220 H\n0.951722 0.679211 0.001760 H\n0.880612 0.521480 0.645220 H\n0.758034 0.177577 0.092465 H\n0.727489 0.048278 0.001760 H\n0.758637 0.076016 0.795222 H\n0.765975 0.090969 0.345195 H\n0.991169 0.540340 0.784104 H\n0.333333 0.666667 0.723200 S\n0.666667 0.333333 0.276800 S\n0.000000 0.000000 0.811073 Cl\n0.000000 0.000000 0.188927 Cl\n0.186377 0.936943 0.592956 O\n0.221399 0.821544 0.980781 O\n0.105547 0.478983 0.429269 O\n0.328306 0.880795 0.215455 O\n0.119205 0.447510 0.215455 O\n0.320418 0.826513 0.761272 O\n0.373436 0.894453 0.429269 O\n0.173487 0.493905 0.761272 O\n0.063057 0.249435 0.592956 O\n0.178456 0.399855 0.980781 O\n0.333333 0.666667 0.609766 O\n0.249435 0.186377 0.407044 O\n0.506095 0.679582 0.761272 O\n0.521017 0.626564 0.429269 O\n0.600145 0.778601 0.980781 O\n0.552490 0.671694 0.215455 O\n0.447510 0.328306 0.784545 O\n0.399855 0.221399 0.019219 O\n0.478983 0.373436 0.570731 O\n0.493905 0.320418 0.238728 O\n0.750565 0.813623 0.592956 O\n0.666667 0.333333 0.390234 O\n0.821544 0.600145 0.019219 O\n0.936943 0.750565 0.407044 O\n0.826513 0.506095 0.238728 O\n0.626564 0.105547 0.570731 O\n0.679582 0.173487 0.238728 O\n0.880795 0.552490 0.784545 O\n0.671694 0.119205 0.784545 O\n0.894453 0.521017 0.570731 O\n0.778601 0.178456 0.019219 O\n0.813623 0.063057 0.407044 O\n",
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},
{
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"structure_string": "Ba2 Nb1 Cu2 Pb2 Cl1 O8\n1.0\n2.833706 -2.838389 0.000000\n2.833706 2.838389 0.000000\n0.000000 0.000000 15.948873\nBa Nb Cu Pb Cl O\n2 1 2 2 1 8\ndirect\n0.500816 0.500816 0.349051 Ba\n0.500816 0.500816 0.650949 Ba\n0.987523 0.987523 0.500000 Nb\n0.999945 0.999945 0.222143 Cu\n0.999945 0.999945 0.777857 Cu\n0.499899 0.499899 0.119035 Pb\n0.499899 0.499899 0.880965 Pb\n0.999770 0.999770 0.000000 Cl\n0.999347 0.499793 0.211043 O\n0.499793 0.999347 0.211043 O\n0.999347 0.499793 0.788957 O\n0.499793 0.999347 0.788957 O\n0.993448 0.993448 0.374729 O\n0.993448 0.993448 0.625271 O\n0.954638 0.478571 0.500000 O\n0.478571 0.954638 0.500000 O\n",
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]
}