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{
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{
"id": "mp-849519",
"created_at": "2022-09-04T14:41:58.067457Z",
"structure_string": "Mn12 O10 F14\n1.0\n4.703862 -0.066643 0.022793\n-0.073788 5.752282 -0.001323\n0.072395 -0.003205 15.626030\nMn O F\n12 10 14\ndirect\n0.052136 0.160050 0.414237 Mn\n0.990822 0.843951 0.247548 Mn\n0.013574 0.174760 0.077968 Mn\n0.996963 0.157637 0.741710 Mn\n0.027353 0.857542 0.578749 Mn\n0.036376 0.861302 0.911398 Mn\n0.500634 0.333551 0.588073 Mn\n0.505243 0.335730 0.924829 Mn\n0.481544 0.346955 0.248546 Mn\n0.519316 0.623498 0.090135 Mn\n0.476819 0.652220 0.424798 Mn\n0.492781 0.656273 0.751911 Mn\n0.220407 0.116870 0.302923 O\n0.218983 0.111338 0.636139 O\n0.222519 0.123044 0.970510 O\n0.234692 0.884228 0.473983 O\n0.215914 0.895589 0.800110 O\n0.276963 0.389600 0.141570 O\n0.291396 0.389888 0.479238 O\n0.716634 0.380493 0.029682 O\n0.716583 0.604918 0.194840 O\n0.707357 0.372223 0.695452 O\n0.251777 0.879163 0.134257 F\n0.239998 0.615010 0.311059 F\n0.253286 0.605493 0.643005 F\n0.260939 0.394657 0.820292 F\n0.279037 0.627069 0.983682 F\n0.716080 0.393865 0.357985 F\n0.751852 0.617150 0.533594 F\n0.738967 0.613646 0.868015 F\n0.774365 0.107500 0.186696 F\n0.780874 0.132135 0.515923 F\n0.746046 0.883487 0.364869 F\n0.775316 0.867884 0.026083 F\n0.759063 0.117205 0.850979 F\n0.757398 0.874076 0.679213 F\n",
"nsites": 36,
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"elements": [
"Mn",
"O",
"F"
],
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"density": 4.263001271645683,
"density_atomic": 0.08516238217075474,
"volume": 422.72185303386937,
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"formula_full": "Mn12 O10 F14",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -272.83926358,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:34.191000Z",
"spacegroup": 1
},
{
"id": "mp-849520",
"created_at": "2022-09-04T14:39:30.727500Z",
"structure_string": "Li3 Co9 Si6 O24\n1.0\n5.028775 0.000000 0.000000\n-0.156326 8.809268 0.000000\n-2.078520 -4.393690 12.469610\nLi Co Si O\n3 9 6 24\ndirect\n0.387899 0.613198 0.683141 Li\n0.488057 0.112855 0.853309 Li\n0.712744 0.346580 0.361260 Li\n0.267762 0.214507 0.492076 Co\n0.279605 0.865935 0.337921 Co\n0.211882 0.450584 0.182595 Co\n0.916279 0.597842 0.842120 Co\n0.990433 0.014084 0.997117 Co\n0.685455 0.923291 0.187564 Co\n0.610284 0.521842 0.039088 Co\n0.875227 0.706135 0.535652 Co\n0.951013 0.125442 0.688557 Co\n0.035228 0.315069 0.933677 Si\n0.470595 0.796018 0.940788 Si\n0.187293 0.147303 0.253318 Si\n0.406641 0.932766 0.595057 Si\n0.830197 0.410017 0.599508 Si\n0.754675 0.648325 0.282796 Si\n0.023593 0.260467 0.601933 O\n0.034468 0.551770 0.588734 O\n0.091903 0.906700 0.615869 O\n0.163580 0.230426 0.826863 O\n0.034884 0.203566 0.358307 O\n0.336735 0.969130 0.960583 O\n0.277479 0.655357 0.842088 O\n0.383272 0.995748 0.490181 O\n0.536330 0.755902 0.572638 O\n0.584745 0.065265 0.700318 O\n0.402281 0.013526 0.268047 O\n0.285543 0.392467 0.034847 O\n0.361586 0.296441 0.241810 O\n0.424631 0.658201 0.264845 O\n0.582681 0.347576 0.498083 O\n0.766391 0.810720 0.902366 O\n0.702021 0.488601 0.709154 O\n0.836493 0.185355 0.957333 O\n0.848037 0.466729 0.926968 O\n0.526921 0.747118 0.050939 O\n0.856232 0.597718 0.389543 O\n0.835286 0.512340 0.176030 O\n0.887003 0.824963 0.292005 O\n0.954003 0.053773 0.146033 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.3178232913366292,
"density_atomic": 0.07603164599912626,
"volume": 552.4015618507411,
"volume_molar": 7.920571336926212,
"formula_full": "Li3 Co9 Si6 O24",
"formula_reduced": "LiCo3(SiO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -313.85394747000004,
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"energy_uncorrected": -282.62394747,
"band_gap": 0.0052,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:42.704000Z",
"spacegroup": 1
},
{
"id": "mp-849522",
"created_at": "2022-09-04T14:47:10.095101Z",
"structure_string": "Li16 V6 P16 O58\n1.0\n4.952068 8.579889 0.000000\n-4.952068 8.579889 0.000000\n0.000000 0.020433 13.859267\nLi V P O\n16 6 16 58\ndirect\n0.315859 0.775403 0.936498 Li\n0.317184 0.908061 0.439609 Li\n0.775403 0.315859 0.436498 Li\n0.670081 0.662518 0.120181 Li\n0.662518 0.670081 0.620181 Li\n0.908061 0.317184 0.939609 Li\n0.091560 0.224798 0.560602 Li\n0.773604 0.907556 0.936823 Li\n0.224798 0.091560 0.060602 Li\n0.907556 0.773604 0.436823 Li\n0.091718 0.684470 0.063462 Li\n0.329482 0.335623 0.379840 Li\n0.335623 0.329482 0.879840 Li\n0.227108 0.680894 0.563023 Li\n0.684470 0.091718 0.563462 Li\n0.680894 0.227108 0.063023 Li\n0.431221 0.569725 0.750382 V\n0.569725 0.431221 0.250382 V\n0.431440 0.000096 0.249875 V\n0.569314 0.000892 0.749752 V\n0.000096 0.431440 0.749875 V\n0.000892 0.569314 0.249752 V\n0.325573 0.766070 0.156499 P\n0.324095 0.910765 0.657332 P\n0.766070 0.325573 0.656499 P\n0.665496 0.669781 0.377627 P\n0.669781 0.665496 0.877627 P\n0.910765 0.324095 0.157332 P\n0.091004 0.233378 0.342811 P\n0.765762 0.911349 0.156380 P\n0.233378 0.091004 0.842811 P\n0.911349 0.765762 0.656380 P\n0.089370 0.676046 0.843908 P\n0.335743 0.330759 0.122380 P\n0.330759 0.335743 0.622380 P\n0.235280 0.675458 0.343113 P\n0.676046 0.089370 0.343908 P\n0.675458 0.235280 0.843113 P\n0.222430 0.780707 0.250197 O\n0.254176 0.750800 0.432458 O\n0.327204 0.754199 0.657173 O\n0.248587 0.996937 0.931822 O\n0.330701 0.919913 0.156136 O\n0.491984 0.628963 0.171321 O\n0.520295 0.666362 0.841877 O\n0.628963 0.491984 0.671321 O\n0.750800 0.254176 0.932458 O\n0.780707 0.222430 0.750197 O\n0.754199 0.327204 0.157173 O\n0.515212 0.820724 0.331244 O\n0.666362 0.520295 0.341877 O\n0.490647 0.880536 0.675441 O\n0.648882 0.686466 0.485454 O\n0.686466 0.648882 0.985454 O\n0.624569 0.885180 0.171899 O\n0.820724 0.515212 0.831244 O\n0.672188 0.812925 0.842029 O\n0.919913 0.330701 0.656136 O\n0.002747 0.217412 0.249613 O\n0.996937 0.248587 0.431822 O\n0.880536 0.490647 0.175441 O\n0.005392 0.249060 0.068007 O\n0.812925 0.672188 0.342029 O\n0.885180 0.624569 0.671899 O\n0.079752 0.250064 0.843416 O\n0.753485 0.917363 0.655854 O\n0.217412 0.002747 0.749613 O\n0.249060 0.005392 0.568007 O\n0.752760 0.995306 0.433000 O\n0.778616 0.000815 0.250060 O\n0.250064 0.079752 0.343416 O\n0.917363 0.753485 0.155854 O\n0.119705 0.370636 0.327056 O\n0.179363 0.336519 0.668359 O\n0.114833 0.509085 0.828128 O\n0.995306 0.752760 0.933000 O\n0.004772 0.749050 0.567191 O\n0.000815 0.778616 0.750060 O\n0.081200 0.673310 0.342842 O\n0.336519 0.179363 0.168359 O\n0.187157 0.480246 0.157801 O\n0.370636 0.119705 0.827056 O\n0.336870 0.314116 0.014523 O\n0.314116 0.336870 0.514523 O\n0.509085 0.114833 0.328128 O\n0.327964 0.485599 0.658714 O\n0.480246 0.187157 0.657801 O\n0.247334 0.669103 0.845157 O\n0.246230 0.751988 0.067479 O\n0.371267 0.508239 0.326018 O\n0.485599 0.327964 0.158714 O\n0.508239 0.371267 0.826018 O\n0.673310 0.081200 0.842842 O\n0.749050 0.004772 0.067191 O\n0.669103 0.247334 0.345157 O\n0.751988 0.246230 0.567479 O\n",
"nsites": 96,
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"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5947020216240424,
"density_atomic": 0.081514094183556,
"volume": 1177.7104433476766,
"volume_molar": 7.387852150376786,
"formula_full": "Li16 V6 P16 O58",
"formula_reduced": "Li8V3P8O29",
"formula_anonymous": "A3B8C8D29",
"energy": -720.45916575,
"energy_per_atom": -7.5047829765625,
"energy_above_hull": null,
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"energy_uncorrected": -670.41316575,
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"updated_at": "2021-11-28T01:37:54.315000Z",
"spacegroup": 9
},
{
"id": "mp-849523",
"created_at": "2022-09-04T14:47:02.960767Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.164126 0.000000 0.000000\n-0.917273 5.421768 0.000000\n-2.387124 -2.055295 19.567958\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.802680 0.450472 0.940492 Li\n0.470751 0.114367 0.273968 Li\n0.865189 0.211841 0.392055 Li\n0.139319 0.787989 0.610695 Li\n0.525551 0.885074 0.724391 Li\n0.194635 0.550638 0.059083 Li\n0.162075 0.169701 0.832954 Mn\n0.333026 0.337456 0.666856 Mn\n0.832430 0.832998 0.166439 Mn\n0.998454 0.999976 0.999791 V\n0.504883 0.497018 0.500923 V\n0.670399 0.663295 0.332778 V\n0.737433 0.046524 0.588477 P\n0.073558 0.377561 0.255688 P\n0.592830 0.287442 0.077563 P\n0.402904 0.713475 0.921814 P\n0.925674 0.629637 0.745056 P\n0.269090 0.944820 0.411588 P\n0.750336 0.045200 0.886157 H\n0.579988 0.292530 0.778271 H\n0.086652 0.382028 0.556169 H\n0.915622 0.611882 0.446265 H\n0.417893 0.710751 0.218957 H\n0.247338 0.956261 0.113665 H\n0.490334 0.019558 0.625492 O\n0.930747 0.135145 0.907491 O\n0.992195 0.106548 0.642628 O\n0.398444 0.202205 0.757343 O\n0.085524 0.114488 0.221387 O\n0.254840 0.201654 0.448690 O\n0.578701 0.090035 0.127924 O\n0.743223 0.253889 0.539958 O\n0.413576 0.450100 0.887267 O\n0.912786 0.428936 0.794661 O\n0.267362 0.469563 0.576765 O\n0.673692 0.571379 0.689572 O\n0.341748 0.233912 0.022961 O\n0.842839 0.297525 0.039637 O\n0.823000 0.365505 0.293429 O\n0.173986 0.652610 0.708196 O\n0.154534 0.702353 0.960318 O\n0.655359 0.764874 0.975863 O\n0.323304 0.430215 0.310653 O\n0.735139 0.528579 0.425276 O\n0.086568 0.575607 0.205494 O\n0.580569 0.550428 0.111591 O\n0.264778 0.738765 0.460220 O\n0.416049 0.912740 0.871971 O\n0.761413 0.792923 0.550675 O\n0.903998 0.889248 0.780801 O\n0.599373 0.799567 0.240024 O\n0.015392 0.893154 0.358472 O\n0.066004 0.866925 0.092580 O\n0.515810 0.962633 0.372562 O\n",
"nsites": 54,
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"elements": [
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"V",
"P",
"H",
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],
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"density": 3.125291708259156,
"density_atomic": 0.09856222346782194,
"volume": 547.8772505333103,
"volume_molar": 6.109988744284037,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -397.35775827,
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"updated_at": "2021-11-28T01:37:54.233000Z",
"spacegroup": 1
},
{
"id": "mp-849525",
"created_at": "2022-09-04T14:45:19.504507Z",
"structure_string": "Li2 Fe3 O3 F5\n1.0\n2.971528 5.210872 0.000000\n-2.971528 5.210872 0.000000\n0.000000 3.556806 4.962120\nLi Fe O F\n2 3 3 5\ndirect\n0.880091 0.364979 0.372320 Li\n0.364979 0.880091 0.372320 Li\n0.362557 0.362557 0.875038 Fe\n0.749487 0.749487 0.772186 Fe\n0.382047 0.382047 0.374479 Fe\n0.605371 0.146407 0.628963 O\n0.611797 0.611797 0.143558 O\n0.146407 0.605371 0.628963 O\n0.617463 0.617463 0.633168 F\n0.150990 0.587195 0.123339 F\n0.138759 0.138759 0.136301 F\n0.152983 0.152983 0.565985 F\n0.587195 0.150990 0.123339 F\n",
"nsites": 13,
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"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.50551728521934,
"density_atomic": 0.08459717522482346,
"volume": 153.66943358866897,
"volume_molar": 7.118607381387973,
"formula_full": "Li2 Fe3 O3 F5",
"formula_reduced": "Li2Fe3O3F5",
"formula_anonymous": "A2B3C3D5",
"energy": -84.1724405,
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"updated_at": "2021-11-28T01:36:56.108000Z",
"spacegroup": 8
},
{
"id": "mp-849527",
"created_at": "2022-09-04T14:46:53.911049Z",
"structure_string": "Rb12 In4 O12\n1.0\n7.178453 0.000000 0.000000\n0.000000 7.894538 0.000000\n0.000000 0.885489 11.536851\nRb In O\n12 4 12\ndirect\n0.319286 0.360076 0.074757 Rb\n0.627028 0.943975 0.154578 Rb\n0.804028 0.368130 0.192450 Rb\n0.304028 0.631870 0.307550 Rb\n0.127028 0.056025 0.345422 Rb\n0.819286 0.639924 0.425243 Rb\n0.180714 0.360076 0.574757 Rb\n0.872972 0.943975 0.654578 Rb\n0.695972 0.368130 0.692450 Rb\n0.195972 0.631870 0.807550 Rb\n0.372972 0.056025 0.845422 Rb\n0.680714 0.639924 0.925243 Rb\n0.088775 0.838867 0.066653 In\n0.588775 0.161133 0.433347 In\n0.411225 0.838867 0.566653 In\n0.911225 0.161133 0.933347 In\n0.353787 0.746276 0.038034 O\n0.042243 0.102945 0.100141 O\n0.938222 0.693649 0.189877 O\n0.438222 0.306351 0.310123 O\n0.542243 0.897055 0.399859 O\n0.853787 0.253724 0.461966 O\n0.146213 0.746276 0.538034 O\n0.457757 0.102945 0.600141 O\n0.561778 0.693649 0.689877 O\n0.061778 0.306351 0.810123 O\n0.957757 0.897055 0.899859 O\n0.646213 0.253724 0.961966 O\n",
"nsites": 28,
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"elements": [
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"In",
"O"
],
"chemical_system": "In-O-Rb",
"density": 4.258981990055187,
"density_atomic": 0.04282655756814926,
"volume": 653.799922056402,
"volume_molar": 14.06169699821672,
"formula_full": "Rb12 In4 O12",
"formula_reduced": "Rb3InO3",
"formula_anonymous": "AB3C3",
"energy": -128.126677,
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"energy_uncorrected": -119.882677,
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"updated_at": "2021-11-28T01:37:45.115000Z",
"spacegroup": 14
},
{
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{
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{
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"structure_string": "Li4 Mn2 Co3 Sn3 O16\n1.0\n5.991364 -0.030998 0.040971\n-3.022414 5.214098 0.028471\n0.065447 0.090466 9.525150\nLi Mn Co Sn O\n4 2 3 3 16\ndirect\n0.352267 0.674602 0.888913 Li\n0.957253 0.982216 0.991001 Li\n0.969378 0.988595 0.502509 Li\n0.672735 0.334297 0.402491 Li\n0.341083 0.669795 0.496366 Mn\n0.680641 0.340443 0.978858 Mn\n0.657738 0.825867 0.212464 Co\n0.832754 0.664516 0.715430 Co\n0.834830 0.176370 0.715128 Co\n0.167335 0.827205 0.212730 Sn\n0.169935 0.336533 0.212261 Sn\n0.339681 0.169359 0.712436 Sn\n0.153009 0.831285 0.595618 O\n0.033892 0.511760 0.348595 O\n0.356110 0.679135 0.097863 O\n0.973379 0.982619 0.313212 O\n0.979244 0.991841 0.806673 O\n0.159986 0.335852 0.595864 O\n0.491821 0.952788 0.343930 O\n0.495178 0.526147 0.338114 O\n0.329201 0.163163 0.085680 O\n0.663623 0.834833 0.611498 O\n0.539512 0.489509 0.847173 O\n0.542499 0.049738 0.846384 O\n0.694125 0.351066 0.611237 O\n0.825851 0.664889 0.094574 O\n0.960430 0.482215 0.835213 O\n0.826511 0.163661 0.095625 O\n",
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{
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{
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"structure_string": "Mn6 O7 F5\n1.0\n-4.629760 -0.044787 -0.003479\n0.040140 4.644732 -6.221887\n-0.046820 -4.650779 -3.115589\nMn O F\n6 7 5\ndirect\n0.465906 0.011130 0.483605 Mn\n0.516265 0.666156 0.160090 Mn\n0.523430 0.335498 0.827091 Mn\n0.993463 0.676044 0.673112 Mn\n0.966875 0.324418 0.347089 Mn\n0.009182 0.982678 0.009237 Mn\n0.805986 0.450823 0.633638 O\n0.812224 0.767247 0.967058 O\n0.801885 0.091421 0.290279 O\n0.694594 0.433129 0.128873 O\n0.307424 0.238087 0.535487 O\n0.305179 0.890592 0.198897 O\n0.199652 0.897855 0.708891 O\n0.712432 0.090948 0.797545 F\n0.687348 0.779970 0.471388 F\n0.296582 0.565842 0.868664 F\n0.197389 0.573110 0.371215 F\n0.204182 0.225054 0.027841 F\n",
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{
"id": "mp-849539",
"created_at": "2022-09-04T14:41:22.257653Z",
"structure_string": "Li4 Mn2 V2 P4 H4 O20\n1.0\n5.211291 0.000000 0.000000\n-2.287289 7.044003 0.000000\n-1.287847 -3.329343 10.094963\nLi Mn V P H O\n4 2 2 4 4 20\ndirect\n0.541671 0.619910 0.802732 Li\n0.943573 0.862701 0.699072 Li\n0.056427 0.137299 0.300928 Li\n0.458329 0.380090 0.197268 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.488299 0.048282 0.818176 P\n0.995970 0.450819 0.685261 P\n0.004030 0.549181 0.314739 P\n0.511701 0.951718 0.181824 P\n0.321833 0.304214 0.966395 H\n0.174202 0.184147 0.532388 H\n0.825798 0.815853 0.467612 H\n0.678167 0.695786 0.033605 H\n0.819780 0.701755 0.978101 O\n0.599223 0.272824 0.892503 O\n0.126025 0.476203 0.830777 O\n0.236305 0.939905 0.868834 O\n0.712299 0.950150 0.832067 O\n0.788298 0.559904 0.680961 O\n0.245894 0.545362 0.631614 O\n0.367976 0.004798 0.667398 O\n0.851031 0.223293 0.601464 O\n0.307892 0.183026 0.474924 O\n0.692108 0.816974 0.525076 O\n0.148969 0.776707 0.398536 O\n0.632024 0.995202 0.332602 O\n0.754106 0.454638 0.368386 O\n0.211702 0.440096 0.319039 O\n0.287701 0.049850 0.167933 O\n0.763695 0.060095 0.131166 O\n0.873975 0.523797 0.169223 O\n0.400777 0.727176 0.107497 O\n0.180220 0.298245 0.021899 O\n",
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}
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}