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{
"count": 146323,
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"results": [
{
"id": "mp-1204443",
"created_at": "2022-09-04T14:44:00.852538Z",
"structure_string": "P4 H72 Pt4 C24 S12 Br4 F24\n1.0\n25.031113 0.000000 0.000000\n0.000000 8.721959 0.000000\n0.000000 2.224818 8.687962\nP H Pt C S Br F\n4 72 4 24 12 4 24\ndirect\n0.337055 0.993735 0.027913 P\n0.837055 0.506265 0.972087 P\n0.662945 0.006265 0.972087 P\n0.162945 0.493735 0.027913 P\n0.487087 0.044540 0.669745 H\n0.987087 0.455460 0.330255 H\n0.512913 0.955460 0.330255 H\n0.012913 0.544540 0.669745 H\n0.526307 0.062976 0.832114 H\n0.026307 0.437024 0.167886 H\n0.473693 0.937024 0.167886 H\n0.973693 0.562976 0.832114 H\n0.453906 0.060870 0.843796 H\n0.953906 0.439130 0.156204 H\n0.546094 0.939130 0.156204 H\n0.046094 0.560870 0.843796 H\n0.423555 0.784944 0.559925 H\n0.923555 0.715056 0.440075 H\n0.576445 0.215056 0.440075 H\n0.076445 0.284944 0.559925 H\n0.355027 0.755360 0.513805 H\n0.855027 0.744640 0.486195 H\n0.644973 0.244640 0.486195 H\n0.144973 0.255360 0.513805 H\n0.371087 0.821986 0.683746 H\n0.871087 0.678014 0.316254 H\n0.628913 0.178014 0.316254 H\n0.128913 0.321986 0.683746 H\n0.504552 0.490937 0.848316 H\n0.004552 0.009063 0.151684 H\n0.495448 0.509063 0.151684 H\n0.995448 0.990937 0.848316 H\n0.464574 0.324690 0.950256 H\n0.964574 0.175310 0.049744 H\n0.535426 0.675310 0.049744 H\n0.035426 0.824690 0.950256 H\n0.535492 0.302483 0.926771 H\n0.035492 0.197517 0.073229 H\n0.464508 0.697517 0.073229 H\n0.964508 0.802483 0.926771 H\n0.319883 0.398534 0.871905 H\n0.819883 0.101466 0.128095 H\n0.680117 0.601466 0.128095 H\n0.180117 0.898534 0.871905 H\n0.312933 0.608179 0.853545 H\n0.812933 0.891821 0.146455 H\n0.687067 0.391821 0.146455 H\n0.187067 0.108179 0.853545 H\n0.294416 0.525522 0.696548 H\n0.794416 0.974478 0.303452 H\n0.705584 0.474478 0.303452 H\n0.205584 0.025522 0.696548 H\n0.360289 0.605074 0.191548 H\n0.860289 0.894926 0.808452 H\n0.639711 0.394926 0.808452 H\n0.139711 0.105074 0.191548 H\n0.364645 0.396223 0.197737 H\n0.864645 0.103777 0.802263 H\n0.635355 0.603777 0.802263 H\n0.135355 0.896223 0.197737 H\n0.300547 0.494636 0.181028 H\n0.800547 0.005364 0.818972 H\n0.699453 0.505364 0.818972 H\n0.199453 0.994636 0.181028 H\n0.289212 0.217047 0.586607 H\n0.789212 0.282953 0.413393 H\n0.710788 0.782953 0.413393 H\n0.210788 0.717047 0.586607 H\n0.261390 0.282365 0.394269 H\n0.761390 0.217635 0.605731 H\n0.738610 0.717635 0.605731 H\n0.238610 0.782365 0.394269 H\n0.323200 0.173242 0.424964 H\n0.823200 0.326758 0.575036 H\n0.676800 0.826758 0.575036 H\n0.176800 0.673242 0.424964 H\n0.412096 0.386853 0.567909 Pt\n0.912096 0.113147 0.432091 Pt\n0.587904 0.613147 0.432091 Pt\n0.087904 0.886853 0.567909 Pt\n0.488870 0.095928 0.769265 C\n0.988870 0.404072 0.230735 C\n0.511130 0.904072 0.230735 C\n0.011130 0.595928 0.769265 C\n0.383917 0.748241 0.607399 C\n0.883917 0.751759 0.392601 C\n0.616083 0.251759 0.392601 C\n0.116083 0.248241 0.607399 C\n0.499063 0.362443 0.874700 C\n0.999063 0.137557 0.125300 C\n0.500937 0.637557 0.125300 C\n0.000937 0.862443 0.874700 C\n0.322093 0.516661 0.792936 C\n0.822093 0.983339 0.207064 C\n0.677907 0.483339 0.207064 C\n0.177907 0.016661 0.792936 C\n0.340946 0.489102 0.228972 C\n0.840946 0.010898 0.771028 C\n0.659054 0.510898 0.771028 C\n0.159054 0.989102 0.228972 C\n0.297966 0.259091 0.463125 C\n0.797966 0.240909 0.536875 C\n0.702034 0.740909 0.536875 C\n0.202034 0.759091 0.463125 C\n0.492336 0.308077 0.694383 S\n0.992336 0.191923 0.305617 S\n0.507664 0.691923 0.305617 S\n0.007664 0.808077 0.694383 S\n0.390153 0.548678 0.726326 S\n0.890153 0.951322 0.273674 S\n0.609847 0.451322 0.273674 S\n0.109847 0.048678 0.726326 S\n0.332348 0.446266 0.434794 S\n0.832348 0.053734 0.565206 S\n0.667652 0.553734 0.565206 S\n0.167652 0.946266 0.434794 S\n0.442838 0.225785 0.392666 Br\n0.942838 0.274215 0.607334 Br\n0.557162 0.774215 0.607334 Br\n0.057162 0.725785 0.392666 Br\n0.384673 0.126004 0.020433 F\n0.884673 0.373996 0.979567 F\n0.615327 0.873996 0.979567 F\n0.115327 0.626004 0.020433 F\n0.381541 0.874074 0.978830 F\n0.881541 0.625926 0.021170 F\n0.618459 0.125926 0.021170 F\n0.118459 0.374074 0.978830 F\n0.290548 0.861531 0.033697 F\n0.790548 0.638469 0.966303 F\n0.709452 0.138469 0.966303 F\n0.209452 0.361531 0.033697 F\n0.293845 0.113181 0.076500 F\n0.793845 0.386819 0.923500 F\n0.706155 0.886819 0.923500 F\n0.206155 0.613181 0.076500 F\n0.324138 0.070593 0.844328 F\n0.824138 0.429407 0.155672 F\n0.675862 0.929407 0.155672 F\n0.175862 0.570593 0.844328 F\n0.350959 0.916011 0.210274 F\n0.850959 0.583989 0.789726 F\n0.649041 0.083989 0.789726 F\n0.149041 0.416011 0.210274 F\n",
"nsites": 144,
"nelements": 7,
"elements": [
"P",
"H",
"Pt",
"C",
"S",
"Br",
"F"
],
"chemical_system": "Br-C-F-H-P-Pt-S",
"density": 2.1233590478228126,
"density_atomic": 0.07591898231254614,
"volume": 1896.758829131499,
"volume_molar": 7.932325456112969,
"formula_full": "P4 H72 Pt4 C24 S12 Br4 F24",
"formula_reduced": "PH18PtC6S3BrF6",
"formula_anonymous": "ABCD3E6F6G18",
"energy": -732.44949854,
"energy_per_atom": -5.086454850972222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -713.18949854,
"band_gap": 3.0185,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038352,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.179000Z",
"spacegroup": 14
},
{
"id": "mp-1210421",
"created_at": "2022-09-04T14:45:12.209635Z",
"structure_string": "Na4 Ca4 Zr4 Fe4 Si8 O32 F4\n1.0\n10.052662 0.000000 0.000000\n0.000000 7.281622 0.000000\n0.000000 3.389316 10.410943\nNa Ca Zr Fe Si O F\n4 4 4 4 8 32 4\ndirect\n0.882750 0.662088 0.428278 Na\n0.117250 0.337912 0.571722 Na\n0.382750 0.337912 0.071722 Na\n0.617250 0.662088 0.928278 Na\n0.607044 0.474628 0.304161 Ca\n0.392956 0.525372 0.695839 Ca\n0.107044 0.525372 0.195839 Ca\n0.892956 0.474628 0.804161 Ca\n0.599662 0.978885 0.287167 Zr\n0.400338 0.021115 0.712833 Zr\n0.099662 0.021115 0.212833 Zr\n0.900338 0.978885 0.787167 Zr\n0.372528 0.866285 0.057823 Fe\n0.627472 0.133715 0.942177 Fe\n0.872528 0.133715 0.442177 Fe\n0.127472 0.866285 0.557823 Fe\n0.827996 0.329599 0.117507 Si\n0.172004 0.670401 0.882493 Si\n0.327996 0.670401 0.382493 Si\n0.672004 0.329599 0.617507 Si\n0.830626 0.780553 0.120136 Si\n0.169374 0.219447 0.879864 Si\n0.330626 0.219447 0.379864 Si\n0.669374 0.780553 0.620136 Si\n0.720132 0.907454 0.478662 O\n0.279868 0.092546 0.521338 O\n0.220132 0.092546 0.021338 O\n0.779868 0.907454 0.978662 O\n0.246357 0.794156 0.253171 O\n0.753643 0.205844 0.746829 O\n0.746357 0.205844 0.246829 O\n0.253643 0.794156 0.753171 O\n0.485813 0.730378 0.375483 O\n0.514187 0.269622 0.624517 O\n0.985813 0.269622 0.124517 O\n0.014187 0.730378 0.875483 O\n0.734400 0.783375 0.240979 O\n0.265600 0.216625 0.759021 O\n0.234400 0.216625 0.259021 O\n0.765600 0.783375 0.740979 O\n0.984024 0.821903 0.153424 O\n0.015976 0.178097 0.846576 O\n0.484024 0.178097 0.346576 O\n0.515976 0.821903 0.653424 O\n0.828741 0.549370 0.130341 O\n0.171259 0.450630 0.869659 O\n0.328741 0.450630 0.369659 O\n0.671259 0.549370 0.630341 O\n0.242681 0.663538 0.016665 O\n0.757319 0.336462 0.983335 O\n0.742681 0.336462 0.483335 O\n0.257319 0.663538 0.516665 O\n0.487289 0.958682 0.882710 O\n0.512711 0.041318 0.117290 O\n0.987289 0.041318 0.617290 O\n0.012711 0.958682 0.382710 O\n0.503637 0.589528 0.116709 F\n0.496363 0.410472 0.883291 F\n0.003637 0.410472 0.383291 F\n0.996363 0.589528 0.616709 F\n",
"nsites": 60,
"nelements": 7,
"elements": [
"Na",
"Ca",
"Zr",
"Fe",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Fe-Na-O-Si-Zr",
"density": 3.602273280013547,
"density_atomic": 0.07873212454711245,
"volume": 762.0777458392686,
"volume_molar": 7.648899092512632,
"formula_full": "Na4 Ca4 Zr4 Fe4 Si8 O32 F4",
"formula_reduced": "NaCaZrFeSi2O8F",
"formula_anonymous": "ABCDEF2G8",
"energy": -481.02136845,
"energy_per_atom": -8.0170228075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -448.16536845,
"band_gap": 3.7187,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.724000Z",
"spacegroup": 14
},
{
"id": "mp-1223435",
"created_at": "2022-09-04T14:41:20.424849Z",
"structure_string": "K1 Na1 Ca1 Mg5 Si8 O22 F2\n1.0\n5.319877 0.000000 0.000000\n2.553803 9.775716 0.000000\n1.276997 4.886344 9.084865\nK Na Ca Mg Si O F\n1 1 1 5 8 22 2\ndirect\n0.974946 0.513875 0.998471 K\n0.500000 0.723389 0.552879 Na\n0.500000 0.276404 0.446646 Ca\n0.499827 0.909354 0.181923 Mg\n0.499727 0.089131 0.822612 Mg\n0.000123 0.818416 0.363259 Mg\n0.000055 0.177557 0.645098 Mg\n0.999841 0.000138 0.000551 Mg\n0.804664 0.544863 0.343520 Si\n0.195356 0.112215 0.342925 Si\n0.196334 0.457533 0.656718 Si\n0.803710 0.886275 0.656224 Si\n0.299078 0.640864 0.169308 Si\n0.701022 0.190211 0.169055 Si\n0.700051 0.360786 0.829767 Si\n0.300044 0.809793 0.829580 Si\n0.728644 0.713722 0.335311 O\n0.271111 0.951097 0.335394 O\n0.275441 0.287950 0.659028 O\n0.724386 0.053059 0.659122 O\n0.590834 0.539257 0.237256 O\n0.409917 0.223321 0.237682 O\n0.407147 0.456319 0.765892 O\n0.593639 0.777567 0.766309 O\n0.218954 0.805184 0.169906 O\n0.781025 0.025045 0.169848 O\n0.781572 0.195214 0.829084 O\n0.218483 0.975814 0.829012 O\n0.096944 0.524665 0.261012 O\n0.902608 0.214403 0.261315 O\n0.908072 0.471355 0.741535 O\n0.091522 0.787194 0.741807 O\n0.796948 0.387404 0.493931 O\n0.202872 0.118490 0.493957 O\n0.200740 0.607973 0.502323 O\n0.799008 0.889477 0.502346 O\n0.305163 0.666095 0.000067 O\n0.696472 0.333918 0.000080 O\n0.713556 0.900310 0.999612 F\n0.287164 0.099360 0.999636 F\n",
"nsites": 40,
"nelements": 7,
"elements": [
"K",
"Na",
"Ca",
"Mg",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-K-Mg-Na-O-Si",
"density": 2.946526253387682,
"density_atomic": 0.0846625501557576,
"volume": 472.46391617557174,
"volume_molar": 7.113110518075335,
"formula_full": "K1 Na1 Ca1 Mg5 Si8 O22 F2",
"formula_reduced": "KNaCaMg5Si8(O11F)2",
"formula_anonymous": "ABCD2E5F8G22",
"energy": -299.17656795,
"energy_per_atom": -7.47941419875,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -283.13856795,
"band_gap": 4.6631,
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"total_magnetization": 0.0010603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.298000Z",
"spacegroup": 1
},
{
"id": "mp-698312",
"created_at": "2022-09-04T14:44:22.100729Z",
"structure_string": "K4 H4 Pt1 C6 S2 N2 O12\n1.0\n6.723595 0.000000 0.000000\n-2.289208 6.778276 0.000000\n-0.034858 -2.289326 10.984819\nK H Pt C S N O\n4 4 1 6 2 2 12\ndirect\n0.593695 0.755907 0.449142 K\n0.406305 0.244093 0.550858 K\n0.549918 0.097654 0.192345 K\n0.450082 0.902346 0.807655 K\n0.854021 0.456503 0.401073 H\n0.145979 0.543497 0.598927 H\n0.847121 0.282590 0.465937 H\n0.152879 0.717410 0.534063 H\n0.000000 0.000000 0.000000 Pt\n0.198389 0.355680 0.227798 C\n0.801611 0.644320 0.772202 C\n0.988338 0.866944 0.232641 C\n0.011662 0.133056 0.767359 C\n0.109263 0.834593 0.343632 C\n0.890737 0.165407 0.656368 C\n0.056593 0.328693 0.100017 S\n0.943407 0.671307 0.899983 S\n0.302414 0.379396 0.317890 N\n0.697586 0.620604 0.682110 N\n0.112501 0.924169 0.147436 O\n0.887499 0.075831 0.852564 O\n0.798628 0.845852 0.233771 O\n0.201372 0.154148 0.766229 O\n0.306917 0.908171 0.354428 O\n0.693083 0.091829 0.645572 O\n0.993402 0.742792 0.417785 O\n0.006598 0.257208 0.582215 O\n0.763309 0.321272 0.407617 O\n0.236691 0.678728 0.592383 O\n0.532725 0.269332 0.983730 O\n0.467275 0.730668 0.016270 O\n",
"nsites": 31,
"nelements": 7,
"elements": [
"K",
"H",
"Pt",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-K-N-O-Pt-S",
"density": 2.3606851900108206,
"density_atomic": 0.06192243049682063,
"volume": 500.6263441418321,
"volume_molar": 9.725297782536499,
"formula_full": "K4 H4 Pt1 C6 S2 N2 O12",
"formula_reduced": "K4H4PtC6S2(NO6)2",
"formula_anonymous": "AB2C2D4E4F6G12",
"energy": -197.85617485,
"energy_per_atom": -6.382457253225806,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -187.88417485,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.9996715,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.541000Z",
"spacegroup": 2
},
{
"id": "mp-738707",
"created_at": "2022-09-04T14:44:59.127454Z",
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{
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{
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"structure_string": "K4 P8 Pt2 C2 S2 N2 O22\n1.0\n1.886248 -10.110259 5.328483\n-7.272637 -0.579862 3.062097\n-0.698956 0.507044 -10.953402\nK P Pt C S N O\n4 8 2 2 2 2 22\ndirect\n0.284670 0.750303 0.583583 K\n0.715330 0.249697 0.416417 K\n0.169369 0.474528 0.811048 K\n0.830631 0.525472 0.188952 K\n0.156980 0.450038 0.210335 P\n0.843020 0.549962 0.789665 P\n0.945879 0.261355 0.908803 P\n0.054121 0.738645 0.091197 P\n0.855748 0.032511 0.163363 P\n0.144252 0.967489 0.836637 P\n0.587622 0.959228 0.865535 P\n0.412378 0.040772 0.134465 P\n0.055797 0.037313 0.163989 Pt\n0.944203 0.962687 0.836011 Pt\n0.243416 0.272283 0.523516 C\n0.756584 0.727717 0.476484 C\n0.227188 0.060654 0.418270 S\n0.772812 0.939346 0.581730 S\n0.257370 0.421029 0.603145 N\n0.742630 0.578971 0.396855 N\n0.100669 0.354200 0.031648 O\n0.899331 0.645800 0.968352 O\n0.086726 0.336934 0.246934 O\n0.913274 0.663066 0.753066 O\n0.304394 0.493652 0.300631 O\n0.695606 0.506348 0.699369 O\n0.845990 0.312819 0.958168 O\n0.154010 0.687181 0.041832 O\n0.917616 0.356819 0.783936 O\n0.082384 0.643181 0.216064 O\n0.738970 0.025096 0.981420 O\n0.261030 0.974904 0.018580 O\n0.829161 0.867495 0.185196 O\n0.170839 0.132505 0.814804 O\n0.852451 0.216519 0.258666 O\n0.147549 0.783482 0.741334 O\n0.524889 0.815064 0.876292 O\n0.475111 0.184936 0.123708 O\n0.522007 0.047998 0.750878 O\n0.477993 0.952002 0.249122 O\n0.473327 0.422395 0.961120 O\n0.526673 0.577605 0.038880 O\n",
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{
"id": "mp-1218668",
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{
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},
{
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{
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"structure_string": "Mn2 Zn2 H44 C10 N20 Cl8 O12\n1.0\n7.820631 0.000000 0.000000\n-2.651868 12.245170 0.000000\n-3.086507 -5.430898 12.432448\nMn Zn H C N Cl O\n2 2 44 10 20 8 12\ndirect\n0.972573 0.773999 0.749275 Mn\n0.027427 0.226001 0.250725 Mn\n0.538215 0.277832 0.699424 Zn\n0.461785 0.722168 0.300576 Zn\n0.022252 0.785807 0.383920 H\n0.977748 0.214193 0.616080 H\n0.889572 0.862003 0.449984 H\n0.110428 0.137997 0.550016 H\n0.222238 0.719015 0.601360 H\n0.777762 0.280985 0.398640 H\n0.218833 0.706541 0.471549 H\n0.781167 0.293459 0.528451 H\n0.470922 0.909853 0.810801 H\n0.529078 0.090147 0.189199 H\n0.475494 0.000591 0.741380 H\n0.524506 0.999409 0.258620 H\n0.796377 0.910085 0.623801 H\n0.203623 0.089915 0.376199 H\n0.647629 0.997742 0.633801 H\n0.352371 0.002258 0.366199 H\n0.483025 0.556871 0.768891 H\n0.516975 0.443129 0.231109 H\n0.530040 0.692345 0.754745 H\n0.469960 0.307655 0.245255 H\n0.030841 0.545932 0.775407 H\n0.969159 0.454068 0.224593 H\n0.193733 0.469448 0.773057 H\n0.806267 0.530552 0.226943 H\n0.278079 0.114067 0.062502 H\n0.721921 0.885933 0.937498 H\n0.339227 0.219126 0.012968 H\n0.660773 0.780874 0.987032 H\n0.141022 0.022500 0.739825 H\n0.858978 0.977500 0.260175 H\n0.273827 0.168510 0.830699 H\n0.726173 0.831490 0.169301 H\n0.933634 0.620045 0.054455 H\n0.066366 0.379955 0.945545 H\n0.774424 0.540473 0.924976 H\n0.225576 0.459527 0.075024 H\n0.162521 0.792488 0.090113 H\n0.837479 0.207512 0.909887 H\n0.168631 0.847159 0.989142 H\n0.831369 0.152841 0.010858 H\n0.723243 0.539574 0.611597 H\n0.276757 0.460426 0.388403 H\n0.731143 0.618689 0.544932 H\n0.268857 0.381311 0.455068 H\n0.056422 0.800517 0.539486 C\n0.943578 0.199483 0.460514 C\n0.664288 0.910452 0.734796 C\n0.335712 0.089548 0.265204 C\n0.269785 0.630683 0.760783 C\n0.730215 0.369317 0.239217 C\n0.211931 0.047642 0.898588 C\n0.788069 0.952358 0.101412 C\n0.964608 0.691324 0.942581 C\n0.035392 0.308676 0.057419 C\n0.986528 0.819129 0.451446 N\n0.013472 0.180871 0.548554 N\n0.179068 0.739621 0.537397 N\n0.820932 0.260379 0.462603 N\n0.545689 0.958651 0.780139 N\n0.454311 0.041349 0.219861 N\n0.716205 0.949115 0.663499 N\n0.283795 0.050885 0.336501 N\n0.443712 0.628704 0.767081 N\n0.556288 0.371296 0.232919 N\n0.149987 0.536502 0.761485 N\n0.850013 0.463498 0.238515 N\n0.304028 0.131473 0.999905 N\n0.695972 0.868527 0.000095 N\n0.206113 0.082964 0.816945 N\n0.793887 0.917036 0.183055 N\n0.879101 0.614359 0.978558 N\n0.120899 0.385641 0.021442 N\n0.116835 0.781335 0.011873 N\n0.883165 0.218665 0.988127 N\n0.510436 0.371173 0.581716 Cl\n0.489564 0.628827 0.418284 Cl\n0.373109 0.080767 0.608181 Cl\n0.626891 0.919233 0.391819 Cl\n0.845603 0.292962 0.759816 Cl\n0.154397 0.707038 0.240184 Cl\n0.441104 0.367911 0.839736 Cl\n0.558896 0.632089 0.160264 Cl\n0.007915 0.841404 0.623515 O\n0.992085 0.158596 0.376485 O\n0.726944 0.836297 0.764395 O\n0.273056 0.163703 0.235605 O\n0.223145 0.720299 0.753698 O\n0.776855 0.279701 0.246302 O\n0.140393 0.939797 0.883506 O\n0.859607 0.060203 0.116494 O\n0.899505 0.677257 0.845025 O\n0.100495 0.322743 0.154975 O\n0.803488 0.608523 0.606821 O\n0.196512 0.391477 0.393179 O\n",
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},
{
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}