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{
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"elements": [
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"density": 1.5961154015220074,
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"formula_full": "Mg12 H52 C36 N4 O52",
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"updated_at": "2021-11-28T01:35:55.865000Z",
"spacegroup": 14
},
{
"id": "mp-1216219",
"created_at": "2022-09-04T14:41:31.329110Z",
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},
{
"id": "mp-683967",
"created_at": "2022-09-04T14:44:59.440607Z",
"structure_string": "Cd28 Te28 Cl32 O68\n1.0\n6.811308 0.000000 0.000000\n0.000000 14.796595 0.000000\n0.000000 0.000000 28.555541\nCd Te Cl O\n28 28 32 68\ndirect\n0.389106 0.410107 0.082258 Cd\n0.094773 0.889341 0.149492 Cd\n0.103728 0.926938 0.010010 Cd\n0.362566 0.078106 0.308115 Cd\n0.362566 0.421894 0.808115 Cd\n0.096232 0.901351 0.733896 Cd\n0.903768 0.098649 0.233896 Cd\n0.903768 0.401351 0.733896 Cd\n0.382763 0.073893 0.444663 Cd\n0.905227 0.110659 0.649492 Cd\n0.637434 0.921894 0.808115 Cd\n0.896272 0.426938 0.010010 Cd\n0.610894 0.910107 0.082258 Cd\n0.863421 0.433382 0.870991 Cd\n0.103728 0.573062 0.510010 Cd\n0.637434 0.578106 0.308115 Cd\n0.617237 0.573893 0.444663 Cd\n0.863421 0.066618 0.370991 Cd\n0.382763 0.426107 0.944663 Cd\n0.896272 0.073062 0.510010 Cd\n0.389106 0.089893 0.582258 Cd\n0.094773 0.610659 0.649492 Cd\n0.617237 0.926107 0.944663 Cd\n0.136579 0.933382 0.870991 Cd\n0.136579 0.566618 0.370991 Cd\n0.096232 0.598649 0.233896 Cd\n0.905227 0.389341 0.149492 Cd\n0.610894 0.589893 0.582258 Cd\n0.041027 0.881238 0.433802 Te\n0.026346 0.604458 0.785216 Te\n0.424398 0.407079 0.235415 Te\n0.578042 0.888598 0.518597 Te\n0.958973 0.118762 0.933802 Te\n0.973654 0.395542 0.285216 Te\n0.575602 0.907079 0.235415 Te\n0.964201 0.095608 0.099199 Te\n0.958973 0.381238 0.433802 Te\n0.428155 0.081318 0.151842 Te\n0.421958 0.111402 0.018597 Te\n0.421958 0.388598 0.518597 Te\n0.489758 0.380432 0.381420 Te\n0.026346 0.895542 0.285216 Te\n0.973654 0.104458 0.785216 Te\n0.571845 0.581318 0.151842 Te\n0.571845 0.918682 0.651842 Te\n0.489758 0.119568 0.881420 Te\n0.510242 0.880432 0.381420 Te\n0.035799 0.904392 0.599199 Te\n0.035799 0.595608 0.099199 Te\n0.041027 0.618762 0.933802 Te\n0.510242 0.619568 0.881420 Te\n0.575602 0.592921 0.735415 Te\n0.578042 0.611402 0.018597 Te\n0.964201 0.404392 0.599199 Te\n0.428155 0.418682 0.651842 Te\n0.424398 0.092921 0.735415 Te\n0.214005 0.312993 0.006727 Cl\n0.216311 0.307260 0.749331 Cl\n0.785995 0.812993 0.006727 Cl\n0.221264 0.296063 0.135592 Cl\n0.718250 0.189967 0.567507 Cl\n0.262832 0.743943 0.190796 Cl\n0.189331 0.322265 0.879118 Cl\n0.216311 0.192740 0.249331 Cl\n0.737168 0.243943 0.190796 Cl\n0.715908 0.337895 0.941660 Cl\n0.284092 0.837895 0.941660 Cl\n0.783689 0.692740 0.249331 Cl\n0.785995 0.687007 0.506727 Cl\n0.310256 0.677128 0.311932 Cl\n0.281750 0.689967 0.567507 Cl\n0.778736 0.796063 0.135592 Cl\n0.715908 0.162105 0.441660 Cl\n0.221264 0.203937 0.635592 Cl\n0.689744 0.177128 0.311932 Cl\n0.689744 0.322872 0.811932 Cl\n0.810669 0.822265 0.879118 Cl\n0.262832 0.756057 0.690796 Cl\n0.189331 0.177735 0.379118 Cl\n0.810669 0.677735 0.379118 Cl\n0.778736 0.703937 0.635592 Cl\n0.783689 0.807260 0.749331 Cl\n0.310256 0.822872 0.811932 Cl\n0.284092 0.662105 0.441660 Cl\n0.718250 0.310033 0.067507 Cl\n0.281750 0.810033 0.067507 Cl\n0.214005 0.187007 0.506727 Cl\n0.737168 0.256057 0.690796 Cl\n0.500593 0.988328 0.018150 O\n0.212067 0.621776 0.877500 O\n0.837432 0.585434 0.999378 O\n0.531521 0.115675 0.948690 O\n0.967117 0.981322 0.805925 O\n0.398530 0.953534 0.150767 O\n0.961258 0.926523 0.222629 O\n0.787933 0.121776 0.877500 O\n0.398400 0.965580 0.723326 O\n0.051201 0.433143 0.660085 O\n0.398530 0.546466 0.650767 O\n0.162568 0.414566 0.499378 O\n0.499407 0.011672 0.518150 O\n0.279492 0.097065 0.794563 O\n0.492176 0.508459 0.373566 O\n0.948799 0.933143 0.660085 O\n0.499407 0.488328 0.018150 O\n0.657463 0.430374 0.272791 O\n0.967117 0.518678 0.305925 O\n0.957556 0.526496 0.578323 O\n0.342537 0.930374 0.272791 O\n0.601600 0.034420 0.223326 O\n0.601470 0.453534 0.150767 O\n0.342537 0.569626 0.772791 O\n0.910615 0.995079 0.947181 O\n0.664945 0.433051 0.613413 O\n0.910615 0.504921 0.447181 O\n0.948799 0.566857 0.160085 O\n0.038742 0.426523 0.222629 O\n0.601600 0.465580 0.723326 O\n0.492176 0.991541 0.873566 O\n0.042444 0.026496 0.578323 O\n0.507824 0.491541 0.873566 O\n0.507824 0.008459 0.373566 O\n0.468479 0.615675 0.948690 O\n0.720508 0.902935 0.294563 O\n0.657463 0.069626 0.772791 O\n0.335055 0.566949 0.113413 O\n0.664945 0.066949 0.113413 O\n0.601470 0.046466 0.650767 O\n0.089385 0.495079 0.947181 O\n0.038742 0.073477 0.722629 O\n0.162568 0.085434 0.999378 O\n0.787933 0.378224 0.377500 O\n0.398400 0.534420 0.223326 O\n0.212067 0.878224 0.377500 O\n0.828290 0.587374 0.893408 O\n0.289255 0.405864 0.588149 O\n0.171710 0.412626 0.393408 O\n0.710745 0.594136 0.088149 O\n0.335055 0.933051 0.613413 O\n0.531521 0.384325 0.448690 O\n0.279492 0.402935 0.294563 O\n0.468479 0.884325 0.448690 O\n0.051201 0.066857 0.160085 O\n0.042444 0.473504 0.078323 O\n0.720508 0.597065 0.794563 O\n0.289255 0.094136 0.088149 O\n0.032883 0.018678 0.305925 O\n0.837432 0.914566 0.499378 O\n0.828290 0.912626 0.393408 O\n0.500593 0.511672 0.518150 O\n0.961258 0.573477 0.722629 O\n0.032883 0.481322 0.805925 O\n0.710745 0.905864 0.588149 O\n0.171710 0.087374 0.893408 O\n0.089385 0.004921 0.447181 O\n0.957556 0.973504 0.078323 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Cd",
"Te",
"Cl",
"O"
],
"chemical_system": "Cd-Cl-O-Te",
"density": 5.159862516174298,
"density_atomic": 0.05420531842015546,
"volume": 2877.9463814014543,
"volume_molar": 11.109870646495002,
"formula_full": "Cd28 Te28 Cl32 O68",
"formula_reduced": "Cd7Te7Cl8O17",
"formula_anonymous": "A7B7C8D17",
"energy": -746.031705,
"energy_per_atom": -4.7822545192307695,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -679.667705,
"band_gap": 3.3398,
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"total_magnetization": 0.0004588,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.438000Z",
"spacegroup": 29
},
{
"id": "mp-764887",
"created_at": "2022-09-04T14:44:12.990894Z",
"structure_string": "Co36 P24 O96\n1.0\n9.925922 0.000000 0.000000\n0.000000 8.800006 0.000000\n0.000000 3.276210 20.444861\nCo P O\n36 24 96\ndirect\n0.906004 0.930346 0.940560 Co\n0.393321 0.909038 0.891961 Co\n0.218488 0.962576 0.544949 Co\n0.614687 0.888586 0.582768 Co\n0.580629 0.787684 0.783738 Co\n0.112939 0.960769 0.244420 Co\n0.705075 0.896150 0.296526 Co\n0.080629 0.712316 0.716262 Co\n0.114687 0.611414 0.917232 Co\n0.718488 0.537424 0.955051 Co\n0.277722 0.763941 0.359793 Co\n0.881789 0.718830 0.423436 Co\n0.893321 0.590962 0.608039 Co\n0.381789 0.781170 0.076564 Co\n0.777722 0.736059 0.140207 Co\n0.406004 0.569654 0.559440 Co\n0.387061 0.460769 0.744420 Co\n0.794925 0.396150 0.796526 Co\n0.205075 0.603850 0.203474 Co\n0.612939 0.539231 0.255580 Co\n0.593996 0.430346 0.440560 Co\n0.222278 0.263941 0.859793 Co\n0.618211 0.218830 0.923436 Co\n0.106679 0.409038 0.391961 Co\n0.118211 0.281170 0.576564 Co\n0.722278 0.236059 0.640207 Co\n0.281512 0.462576 0.044949 Co\n0.885313 0.388586 0.082768 Co\n0.919371 0.287684 0.283738 Co\n0.294925 0.103850 0.703474 Co\n0.887061 0.039231 0.755580 Co\n0.419371 0.212316 0.216262 Co\n0.385313 0.111414 0.417232 Co\n0.781512 0.037424 0.455051 Co\n0.606679 0.090962 0.108039 Co\n0.093996 0.069654 0.059440 Co\n0.129950 0.950229 0.828372 P\n0.644971 0.869789 0.998001 P\n0.925140 0.967557 0.605384 P\n0.357543 0.807269 0.670107 P\n0.857543 0.692731 0.829893 P\n0.554234 0.801268 0.439055 P\n0.432210 0.849714 0.218752 P\n0.425140 0.532443 0.894616 P\n0.144971 0.630211 0.501999 P\n0.629950 0.549771 0.671628 P\n0.932210 0.650286 0.281248 P\n0.054234 0.698732 0.060945 P\n0.945766 0.301268 0.939055 P\n0.067790 0.349714 0.718752 P\n0.370050 0.450229 0.328372 P\n0.855029 0.369789 0.498001 P\n0.574860 0.467557 0.105384 P\n0.567790 0.150286 0.781248 P\n0.445766 0.198732 0.560945 P\n0.142457 0.307269 0.170107 P\n0.642457 0.192731 0.329893 P\n0.074860 0.032443 0.394616 P\n0.355029 0.130211 0.001999 P\n0.870050 0.049771 0.171628 P\n0.535359 0.994534 0.825196 O\n0.495443 0.843071 0.981663 O\n0.072840 0.899962 0.765147 O\n0.241983 0.921791 0.646516 O\n0.443361 0.889857 0.716319 O\n0.202517 0.818697 0.875507 O\n0.812450 0.950649 0.556039 O\n0.787198 0.842259 0.794397 O\n0.741416 0.742710 0.983716 O\n0.955481 0.939138 0.430793 O\n0.609667 0.913878 0.484157 O\n0.132555 0.939565 0.342649 O\n0.938537 0.726701 0.890174 O\n0.969061 0.803688 0.637935 O\n0.426716 0.878975 0.402899 O\n0.986765 0.972209 0.139454 O\n0.469061 0.696312 0.862065 O\n0.438537 0.773299 0.609826 O\n0.292716 0.982966 0.044534 O\n0.756817 0.929083 0.192413 O\n0.317833 0.878405 0.265835 O\n0.241416 0.757290 0.516284 O\n0.669250 0.781619 0.391144 O\n0.287198 0.657741 0.705603 O\n0.312450 0.549351 0.943961 O\n0.702517 0.681303 0.624493 O\n0.943361 0.610143 0.783681 O\n0.653559 0.882821 0.073028 O\n0.741983 0.578209 0.853484 O\n0.880585 0.766202 0.325495 O\n0.572840 0.600038 0.734853 O\n0.555241 0.771886 0.257536 O\n0.021384 0.856777 0.020174 O\n0.995443 0.656929 0.518337 O\n0.521384 0.643223 0.479826 O\n0.055241 0.728114 0.242464 O\n0.380585 0.733798 0.174505 O\n0.544519 0.439138 0.930793 O\n0.890333 0.413878 0.984157 O\n0.153559 0.617179 0.426972 O\n0.367445 0.439565 0.842649 O\n0.169250 0.718381 0.108856 O\n0.035359 0.505466 0.674804 O\n0.073284 0.378975 0.902899 O\n0.513235 0.472209 0.639454 O\n0.817833 0.621595 0.234165 O\n0.207284 0.482966 0.544534 O\n0.743183 0.429083 0.692413 O\n0.256817 0.570917 0.307587 O\n0.792716 0.517034 0.455466 O\n0.182167 0.378405 0.765835 O\n0.486765 0.527791 0.360546 O\n0.926716 0.621025 0.097101 O\n0.964641 0.494534 0.325196 O\n0.830750 0.281619 0.891144 O\n0.632555 0.560435 0.157351 O\n0.846441 0.382821 0.573028 O\n0.109667 0.586122 0.015843 O\n0.455481 0.560862 0.069207 O\n0.619415 0.266202 0.825495 O\n0.944759 0.271886 0.757536 O\n0.478616 0.356777 0.520174 O\n0.004557 0.343071 0.481663 O\n0.978616 0.143223 0.979826 O\n0.444759 0.228114 0.742464 O\n0.427160 0.399962 0.265147 O\n0.119415 0.233798 0.674505 O\n0.258017 0.421791 0.146516 O\n0.346441 0.117179 0.926972 O\n0.056639 0.389857 0.216319 O\n0.297483 0.318697 0.375507 O\n0.687550 0.450649 0.056039 O\n0.712802 0.342259 0.294397 O\n0.330750 0.218381 0.608856 O\n0.758584 0.242710 0.483716 O\n0.682167 0.121595 0.734165 O\n0.243183 0.070917 0.807587 O\n0.707284 0.017034 0.955466 O\n0.561463 0.226701 0.390174 O\n0.530939 0.303688 0.137935 O\n0.013235 0.027791 0.860546 O\n0.573284 0.121025 0.597101 O\n0.030939 0.196312 0.362065 O\n0.061463 0.273299 0.109826 O\n0.867445 0.060435 0.657351 O\n0.390333 0.086122 0.515843 O\n0.044519 0.060862 0.569207 O\n0.258584 0.257290 0.016284 O\n0.212802 0.157741 0.205603 O\n0.187550 0.049351 0.443961 O\n0.797483 0.181303 0.124493 O\n0.556639 0.110143 0.283681 O\n0.758017 0.078209 0.353484 O\n0.927160 0.100038 0.234853 O\n0.504557 0.156929 0.018337 O\n0.464641 0.005466 0.174804 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 4.092167198565779,
"density_atomic": 0.08735476702049827,
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"volume_molar": 6.893889097760253,
"formula_full": "Co36 P24 O96",
"formula_reduced": "Co3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -1185.9261606700002,
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"updated_at": "2021-11-28T01:36:33.957000Z",
"spacegroup": 14
},
{
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"elements": [
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"updated_at": "2021-11-28T01:37:39.836000Z",
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},
{
"id": "mp-1217216",
"created_at": "2022-09-04T14:47:19.201603Z",
"structure_string": "Zn28 Cd8 P24 O96\n1.0\n0.000265 -0.006473 5.997591\n27.274817 -0.138885 1.821019\n-0.058519 11.595259 -0.012248\nZn Cd P O\n28 8 24 96\ndirect\n0.495859 0.124162 0.303193 Zn\n0.166125 0.457294 0.302376 Zn\n0.833208 0.790924 0.302171 Zn\n0.668361 0.209259 0.805681 Zn\n0.334354 0.542970 0.805894 Zn\n0.004304 0.876021 0.803679 Zn\n0.168340 0.209762 0.697304 Zn\n0.834753 0.543463 0.697466 Zn\n0.501138 0.876996 0.696419 Zn\n0.997324 0.122551 0.196063 Zn\n0.669473 0.456459 0.193475 Zn\n0.336550 0.790295 0.192999 Zn\n0.591865 0.227992 0.448212 Zn\n0.258728 0.562062 0.446749 Zn\n0.925901 0.896133 0.448656 Zn\n0.573644 0.103811 0.949692 Zn\n0.241010 0.436874 0.949021 Zn\n0.907417 0.770275 0.948814 Zn\n0.074643 0.099999 0.553065 Zn\n0.740769 0.435648 0.547886 Zn\n0.407949 0.768902 0.547720 Zn\n0.092488 0.231415 0.058509 Zn\n0.758119 0.565226 0.058511 Zn\n0.424860 0.900946 0.052589 Zn\n0.547402 0.312629 0.116994 Zn\n0.213896 0.646007 0.117062 Zn\n0.878384 0.979392 0.117165 Zn\n0.624275 0.019492 0.617458 Zn\n0.326872 0.351094 0.621983 Cd\n0.993543 0.684450 0.621970 Cd\n0.151232 0.018543 0.880045 Cd\n0.823954 0.351715 0.880131 Cd\n0.490335 0.685263 0.880257 Cd\n0.009698 0.314797 0.376891 Cd\n0.676361 0.648439 0.376849 Cd\n0.348240 0.981476 0.379132 Cd\n0.859501 0.035195 0.362700 P\n0.525427 0.369173 0.356621 P\n0.192066 0.702686 0.356248 P\n0.301740 0.297009 0.870796 P\n0.968111 0.630690 0.870962 P\n0.639928 0.965065 0.862872 P\n0.804486 0.296438 0.635735 P\n0.471189 0.629922 0.635758 P\n0.138379 0.964958 0.636172 P\n0.361375 0.035201 0.135981 P\n0.030642 0.368388 0.135602 P\n0.697290 0.701878 0.135573 P\n0.604085 0.203204 0.092746 P\n0.269717 0.536843 0.092251 P\n0.936567 0.870750 0.090573 P\n0.562748 0.129585 0.591662 P\n0.227779 0.464399 0.590092 P\n0.895040 0.797613 0.589262 P\n0.061578 0.131629 0.910435 P\n0.728314 0.465187 0.909748 P\n0.394696 0.798898 0.909862 P\n0.104359 0.201415 0.410939 P\n0.771168 0.535307 0.409569 P\n0.437755 0.868759 0.409623 P\n0.576968 0.152216 0.467467 O\n0.245181 0.486392 0.465371 O\n0.912205 0.819862 0.464850 O\n0.588471 0.180935 0.967070 O\n0.254651 0.514358 0.966650 O\n0.922406 0.847519 0.966048 O\n0.086952 0.179011 0.535379 O\n0.752777 0.513213 0.534336 O\n0.419407 0.846481 0.534267 O\n0.079464 0.153947 0.036168 O\n0.745950 0.487460 0.035641 O\n0.412318 0.821605 0.035244 O\n0.659099 0.026615 0.443161 O\n0.315470 0.360997 0.428953 O\n0.982267 0.694500 0.428660 O\n0.510323 0.304904 0.946729 O\n0.176728 0.638513 0.946845 O\n0.841134 0.973765 0.943281 O\n0.021150 0.304489 0.568474 O\n0.687958 0.637885 0.568503 O\n0.359850 0.973992 0.571306 O\n0.138851 0.026052 0.071536 O\n0.808061 0.359877 0.070355 O\n0.474634 0.693383 0.070439 O\n0.282146 0.239631 0.405440 O\n0.948810 0.573457 0.404319 O\n0.615592 0.906871 0.405048 O\n0.883093 0.093565 0.904547 O\n0.550781 0.426813 0.903592 O\n0.217525 0.760417 0.903864 O\n0.386634 0.090591 0.596604 O\n0.050348 0.425997 0.594813 O\n0.717512 0.759194 0.594045 O\n0.780415 0.242150 0.099997 O\n0.446151 0.575768 0.099371 O\n0.113288 0.909806 0.096353 O\n0.384637 0.231935 0.129006 O\n0.050536 0.565744 0.128151 O\n0.717027 0.900402 0.124246 O\n0.783494 0.100875 0.625633 O\n0.451076 0.436457 0.624784 O\n0.118175 0.769553 0.624051 O\n0.282785 0.103150 0.874121 O\n0.950081 0.437055 0.873409 O\n0.616339 0.770724 0.873414 O\n0.882450 0.229616 0.374711 O\n0.549405 0.563392 0.373163 O\n0.216515 0.897008 0.373558 O\n0.663971 0.159917 0.176294 O\n0.329421 0.493810 0.176023 O\n0.994610 0.828384 0.176489 O\n0.502644 0.172649 0.677992 O\n0.168538 0.507484 0.676282 O\n0.836223 0.840525 0.675575 O\n0.003350 0.174354 0.825017 O\n0.669141 0.507975 0.824943 O\n0.335371 0.841631 0.824634 O\n0.163384 0.158668 0.324079 O\n0.830704 0.492117 0.323878 O\n0.497329 0.825649 0.323657 O\n0.788785 0.080689 0.285870 O\n0.463238 0.414720 0.279085 O\n0.130383 0.748294 0.278580 O\n0.374839 0.254158 0.784099 O\n0.041118 0.587862 0.784317 O\n0.710895 0.919309 0.785159 O\n0.869143 0.253465 0.720826 O\n0.535719 0.586969 0.720891 O\n0.204287 0.921048 0.719260 O\n0.294702 0.079300 0.220207 O\n0.964760 0.412199 0.220888 O\n0.631739 0.745745 0.220817 O\n0.069230 0.046692 0.434986 O\n0.727046 0.380162 0.435879 O\n0.393850 0.713537 0.435524 O\n0.097993 0.282822 0.941808 O\n0.764071 0.616497 0.941704 O\n0.430815 0.953683 0.934793 O\n0.608170 0.282870 0.557098 O\n0.274954 0.616390 0.557031 O\n0.947296 0.950976 0.555593 O\n0.550597 0.049447 0.055668 O\n0.220146 0.382772 0.055672 O\n0.886765 0.716237 0.055564 O\n0.604442 0.323907 0.281940 O\n0.270821 0.657324 0.281841 O\n0.928058 0.990281 0.285009 O\n0.571884 0.009644 0.785819 O\n0.220396 0.343623 0.803693 O\n0.886961 0.677312 0.803840 O\n0.047113 0.011385 0.701879 O\n0.712744 0.343262 0.701706 O\n0.379503 0.676723 0.701774 O\n0.120715 0.321943 0.199324 O\n0.787261 0.655409 0.199203 O\n0.452469 0.989113 0.200954 O\n",
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},
{
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}