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{
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"results": [
{
"id": "mp-1181818",
"created_at": "2022-09-04T14:43:51.801733Z",
"structure_string": "Cr8 O21\n1.0\n-5.428058 0.000000 0.000000\n0.844045 6.538561 0.000000\n-0.110186 -2.287173 -12.482328\nCr O\n8 21\ndirect\n0.269047 0.801560 0.528744 Cr\n0.137103 0.204954 0.069709 Cr\n0.365504 0.626376 0.755334 Cr\n0.665949 0.251751 0.905396 Cr\n0.334051 0.748249 0.094604 Cr\n0.862897 0.795046 0.930291 Cr\n0.634496 0.373624 0.244666 Cr\n0.730953 0.198440 0.471256 Cr\n0.097638 0.896132 0.063093 O\n0.448563 0.761860 0.233247 O\n0.625681 0.347722 0.383019 O\n0.197186 0.502732 0.066690 O\n0.963086 0.099262 0.415615 O\n0.639507 0.761128 0.806519 O\n0.139706 0.737808 0.824644 O\n0.821530 0.354076 0.579389 O\n0.860294 0.262192 0.175356 O\n0.352001 0.358572 0.773667 O\n0.374319 0.652278 0.616981 O\n0.500000 0.000000 0.500000 O\n0.591166 0.828474 0.032394 O\n0.360493 0.238872 0.193481 O\n0.178470 0.645924 0.420611 O\n0.647999 0.641428 0.226333 O\n0.802814 0.497268 0.933310 O\n0.036914 0.900738 0.584385 O\n0.551437 0.238140 0.766753 O\n0.408834 0.171526 0.967606 O\n0.902362 0.103868 0.936907 O\n",
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"elements": [
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"density": 2.818508781517591,
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"volume": 443.0188951903003,
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"formula_full": "Cr8 O21",
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"spacegroup": 2
},
{
"id": "mp-1176200",
"created_at": "2022-09-04T14:48:12.134165Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.986922 0.000000 0.000000\n1.182153 7.715810 0.000000\n0.027841 0.110428 12.529569\nLi Mn Co O\n9 2 5 16\ndirect\n0.195727 0.622871 0.055552 Li\n0.943170 0.125481 0.313224 Li\n0.682518 0.624814 0.564111 Li\n0.794329 0.380976 0.932062 Li\n0.553161 0.876388 0.189602 Li\n0.318115 0.375568 0.439851 Li\n0.449583 0.111980 0.811182 Li\n0.064953 0.871126 0.695632 Li\n0.606495 0.759426 0.869526 Li\n0.011160 0.992765 0.996196 Mn\n0.744129 0.499635 0.248565 Mn\n0.498626 0.001661 0.502180 Co\n0.242194 0.509511 0.754251 Co\n0.394545 0.246511 0.124962 Co\n0.112256 0.752368 0.376910 Co\n0.878507 0.251050 0.627653 Co\n0.574553 0.835594 0.027045 O\n0.380164 0.314858 0.271973 O\n0.078322 0.818518 0.523865 O\n0.223393 0.549053 0.891432 O\n0.009009 0.073319 0.147800 O\n0.699325 0.568895 0.398914 O\n0.881001 0.319824 0.772749 O\n0.470675 0.065832 0.649764 O\n0.757523 0.429093 0.096929 O\n0.528241 0.935388 0.352676 O\n0.291344 0.432775 0.607289 O\n0.439654 0.165343 0.979394 O\n0.106583 0.687219 0.225548 O\n0.918630 0.186495 0.478437 O\n0.023166 0.945652 0.853950 O\n0.628949 0.670012 0.720776 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.15763860392303,
"density_atomic": 0.11081752332852907,
"volume": 288.76299558809814,
"volume_molar": 5.434285642846206,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.04789284,
"energy_per_atom": -6.50149665125,
"energy_above_hull": null,
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"energy_uncorrected": -185.52989284,
"band_gap": 0.1019000000000001,
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"is_magnetic": true,
"total_magnetization": 10.0001784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.562000Z",
"spacegroup": 1
},
{
"id": "mp-1175859",
"created_at": "2022-09-04T14:44:02.510538Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.783697 0.000000 0.000000\n-2.873297 5.086178 0.000000\n-0.007453 -1.636488 9.615565\nLi Mn Co O\n9 2 5 16\ndirect\n0.118538 0.247848 0.749766 Li\n0.378026 0.248533 0.245145 Li\n0.630024 0.254596 0.758433 Li\n0.621212 0.751913 0.756599 Li\n0.876067 0.748088 0.248313 Li\n0.117556 0.738305 0.753244 Li\n0.887273 0.263691 0.243893 Li\n0.377402 0.750712 0.244362 Li\n0.000114 0.500358 0.999701 Li\n0.999977 0.999934 0.999791 Mn\n0.249436 0.999344 0.499927 Mn\n0.499681 0.000210 0.000442 Co\n0.749429 0.000231 0.499829 Co\n0.499851 0.500137 0.000148 Co\n0.748646 0.499538 0.500696 Co\n0.251699 0.499868 0.499451 Co\n0.798369 0.108404 0.890672 O\n0.075076 0.124712 0.385270 O\n0.295826 0.092823 0.884512 O\n0.342553 0.650700 0.897559 O\n0.572495 0.646666 0.382408 O\n0.802295 0.640823 0.892958 O\n0.547069 0.120359 0.385693 O\n0.082303 0.644529 0.383045 O\n0.414421 0.351638 0.615543 O\n0.658191 0.350120 0.103247 O\n0.929250 0.355836 0.618845 O\n0.951297 0.879377 0.615064 O\n0.199786 0.890810 0.108105 O\n0.424542 0.873265 0.614178 O\n0.195692 0.358418 0.106255 O\n0.705904 0.908215 0.116907 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.244400714368082,
"density_atomic": 0.11313007694711552,
"volume": 282.86023366676324,
"volume_molar": 5.323200445461684,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.91949281,
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"updated_at": "2021-11-28T01:36:23.340000Z",
"spacegroup": 1
},
{
"id": "mp-757391",
"created_at": "2022-09-04T14:46:24.219719Z",
"structure_string": "Li2 Cr4 O8\n1.0\n2.936391 4.996022 0.000000\n-2.936391 4.996022 0.000000\n0.000000 0.030596 5.087344\nLi Cr O\n2 4 8\ndirect\n0.859481 0.140519 0.250000 Li\n0.140519 0.859481 0.750000 Li\n0.389938 0.141185 0.750813 Cr\n0.610062 0.858815 0.249187 Cr\n0.858815 0.610062 0.749187 Cr\n0.141185 0.389938 0.250813 Cr\n0.735324 0.962521 0.570959 O\n0.509051 0.780873 0.907503 O\n0.264676 0.037479 0.429041 O\n0.780873 0.509051 0.407503 O\n0.962521 0.735324 0.070959 O\n0.490949 0.219127 0.092497 O\n0.219127 0.490949 0.592497 O\n0.037479 0.264676 0.929041 O\n",
"nsites": 14,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.89211844484722,
"density_atomic": 0.09379262883547988,
"volume": 149.26546119692594,
"volume_molar": 6.420697270958615,
"formula_full": "Li2 Cr4 O8",
"formula_reduced": "LiCr2O4",
"formula_anonymous": "AB2C4",
"energy": -112.45441812,
"energy_per_atom": -8.032458437142857,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:34.730000Z",
"spacegroup": 15
},
{
"id": "mp-1046296",
"created_at": "2022-09-04T14:40:05.819583Z",
"structure_string": "Ca4 V4 O8\n1.0\n2.973748 -0.587397 0.663582\n0.004090 8.384274 0.153620\n-0.302471 -0.236277 8.404363\nCa V O\n4 4 8\ndirect\n0.372284 0.028996 0.303448 Ca\n0.622806 0.951069 0.724974 Ca\n0.332183 0.703373 0.057732 Ca\n0.661996 0.276820 0.970571 Ca\n0.353376 0.308301 0.623380 V\n0.033383 0.376264 0.330815 V\n0.964045 0.603684 0.697285 V\n0.643897 0.671420 0.404734 V\n0.142905 0.792612 0.528487 O\n0.340557 0.471359 0.811773 O\n0.656845 0.508555 0.216111 O\n0.854575 0.187017 0.499696 O\n0.177690 0.139620 0.803457 O\n0.028303 0.202394 0.163622 O\n0.817481 0.840384 0.224994 O\n0.965949 0.777466 0.864545 O\n",
"nsites": 16,
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"elements": [
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"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 3.8655595909422162,
"density_atomic": 0.07569262127949014,
"volume": 211.3812380855596,
"volume_molar": 7.956047311089455,
"formula_full": "Ca4 V4 O8",
"formula_reduced": "CaVO2",
"formula_anonymous": "ABC2",
"energy": -123.4745217,
"energy_per_atom": -7.71715760625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:50.982000Z",
"spacegroup": 87
},
{
"id": "mp-1199709",
"created_at": "2022-09-04T14:41:24.022021Z",
"structure_string": "Ca2 Mn2 Al8 Si2 P6 H10 O40\n1.0\n5.793099 8.670868 0.000000\n-5.793099 8.670868 0.000000\n0.000000 2.948901 6.783574\nCa Mn Al Si P H O\n2 2 8 2 6 10 40\ndirect\n0.743391 0.256609 0.000000 Ca\n0.256609 0.743391 0.000000 Ca\n0.285525 0.285525 0.947239 Mn\n0.714475 0.714475 0.052761 Mn\n0.764660 0.498197 0.502752 Al\n0.498197 0.764660 0.502752 Al\n0.235340 0.501803 0.497248 Al\n0.501803 0.235340 0.497248 Al\n0.989386 0.247444 0.231474 Al\n0.247444 0.989386 0.231474 Al\n0.010614 0.752556 0.768526 Al\n0.752556 0.010614 0.768526 Al\n0.050384 0.050384 0.664847 Si\n0.949616 0.949616 0.335153 Si\n0.465910 0.465910 0.766648 P\n0.534090 0.534090 0.233352 P\n0.955660 0.462849 0.804596 P\n0.462849 0.955660 0.804596 P\n0.044340 0.537151 0.195404 P\n0.537151 0.044340 0.195404 P\n0.814188 0.814188 0.359345 H\n0.185812 0.185812 0.640655 H\n0.679309 0.679309 0.689662 H\n0.320691 0.320691 0.310338 H\n0.839629 0.254475 0.547295 H\n0.254475 0.839629 0.547295 H\n0.160371 0.745525 0.452705 H\n0.745525 0.160371 0.452705 H\n0.135702 0.135702 0.945303 H\n0.864298 0.864298 0.054697 H\n0.406692 0.406692 0.645053 O\n0.593308 0.593308 0.354947 O\n0.403510 0.403510 0.982497 O\n0.596490 0.596490 0.017503 O\n0.112533 0.877629 0.752499 O\n0.877629 0.112533 0.752499 O\n0.887467 0.122371 0.247501 O\n0.122371 0.887467 0.247501 O\n0.121987 0.416849 0.737314 O\n0.416849 0.121987 0.737314 O\n0.878013 0.583151 0.262686 O\n0.583151 0.878013 0.262686 O\n0.900157 0.623196 0.812940 O\n0.623196 0.900157 0.812940 O\n0.099843 0.376804 0.187060 O\n0.376804 0.099843 0.187060 O\n0.887306 0.437766 0.670647 O\n0.437766 0.887306 0.670647 O\n0.112694 0.562234 0.329353 O\n0.562234 0.112694 0.329353 O\n0.094936 0.094936 0.421229 O\n0.905064 0.905064 0.578771 O\n0.631349 0.412961 0.717894 O\n0.412961 0.631349 0.717894 O\n0.368651 0.587039 0.282106 O\n0.587039 0.368651 0.282106 O\n0.909448 0.368542 0.011602 O\n0.368542 0.909448 0.011602 O\n0.090552 0.631458 0.988398 O\n0.631458 0.090552 0.988398 O\n0.128081 0.128081 0.741966 O\n0.871919 0.871919 0.258034 O\n0.677741 0.677741 0.559887 O\n0.322259 0.322259 0.440113 O\n0.847338 0.329708 0.422956 O\n0.329708 0.847338 0.422956 O\n0.152662 0.670292 0.577044 O\n0.670292 0.152662 0.577044 O\n0.151885 0.151885 0.062095 O\n0.848115 0.848115 0.937905 O\n",
"nsites": 70,
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"elements": [
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"Mn",
"Al",
"Si",
"P",
"H",
"O"
],
"chemical_system": "Al-Ca-H-Mn-O-P-Si",
"density": 3.1626133533136094,
"density_atomic": 0.10271549234905974,
"volume": 681.4940803877749,
"volume_molar": 5.862933256002766,
"formula_full": "Ca2 Mn2 Al8 Si2 P6 H10 O40",
"formula_reduced": "CaMnAl4SiP3(HO4)5",
"formula_anonymous": "ABCD3E4F5G20",
"energy": -519.27427904,
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"band_gap": 4.886700000000001,
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"updated_at": "2021-11-28T01:35:19.703000Z",
"spacegroup": 12
},
{
"id": "mp-1174768",
"created_at": "2022-09-04T14:42:48.684474Z",
"structure_string": "Li6 Mn3 Co1 O10\n1.0\n5.029332 0.000000 0.000000\n-1.009888 5.087064 0.000000\n-2.279192 -2.317087 6.964213\nLi Mn Co O\n6 3 1 10\ndirect\n0.211345 0.504283 0.907167 Li\n0.787554 0.507821 0.101397 Li\n0.413259 0.495126 0.299596 Li\n0.982624 0.490104 0.492770 Li\n0.606022 0.504779 0.700597 Li\n0.600288 0.999108 0.200416 Li\n0.001102 0.991611 0.004071 Mn\n0.196935 0.006375 0.395972 Mn\n0.402842 0.998104 0.805801 Mn\n0.792185 0.007164 0.589079 Co\n0.020259 0.771072 0.767079 O\n0.627999 0.753960 0.950051 O\n0.184329 0.780159 0.154038 O\n0.823600 0.769964 0.369500 O\n0.401476 0.791157 0.545383 O\n0.378148 0.231863 0.035019 O\n0.016848 0.219596 0.246267 O\n0.580717 0.238021 0.456024 O\n0.170633 0.231144 0.627017 O\n0.801833 0.208588 0.852756 O\n",
"nsites": 20,
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"elements": [
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"density": 3.964460502504185,
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"volume": 178.17614261902222,
"volume_molar": 5.365009054627935,
"formula_full": "Li6 Mn3 Co1 O10",
"formula_reduced": "Li6Mn3CoO10",
"formula_anonymous": "AB3C6D10",
"energy": -136.58392758,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:51.412000Z",
"spacegroup": 1
},
{
"id": "mp-1174826",
"created_at": "2022-09-04T14:47:24.422418Z",
"structure_string": "Li6 Mn3 Co1 O10\n1.0\n7.383010 2.508022 0.000000\n-7.383010 2.508022 0.000000\n0.000000 1.669660 4.826023\nLi Mn Co O\n6 3 1 10\ndirect\n0.104104 0.895896 0.500000 Li\n0.709774 0.290226 0.500000 Li\n0.303565 0.696435 0.500000 Li\n0.895196 0.104804 0.500000 Li\n0.497653 0.502347 0.500000 Li\n0.804579 0.195421 0.000000 Li\n0.998835 0.001165 0.000000 Mn\n0.206104 0.793896 0.000000 Mn\n0.605035 0.394965 0.000000 Mn\n0.397911 0.602089 0.000000 Co\n0.761221 0.740667 0.774700 O\n0.347163 0.141314 0.779963 O\n0.941566 0.550874 0.781501 O\n0.512246 0.925339 0.763710 O\n0.139756 0.315746 0.763593 O\n0.449126 0.058434 0.218499 O\n0.074661 0.487754 0.236290 O\n0.684254 0.860244 0.236407 O\n0.259333 0.238779 0.225300 O\n0.858686 0.652837 0.220037 O\n",
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"formula_full": "Li6 Mn3 Co1 O10",
"formula_reduced": "Li6Mn3CoO10",
"formula_anonymous": "AB3C6D10",
"energy": -136.0068449,
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{
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{
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "mp-768420",
"created_at": "2022-09-04T14:41:29.724243Z",
"structure_string": "Li24 Ti7 Cr5 O36\n1.0\n5.064180 0.000000 0.000000\n-0.811904 9.782805 0.000000\n-2.509366 -1.922548 13.058917\nLi Ti Cr O\n24 7 5 36\ndirect\n0.163991 0.998545 0.834395 Li\n0.048175 0.998459 0.610877 Li\n0.999928 0.749725 0.250496 Li\n0.334587 0.749503 0.916302 Li\n0.049074 0.498958 0.113299 Li\n0.383954 0.499333 0.779787 Li\n0.168285 0.500079 0.333524 Li\n0.502614 0.499167 0.999505 Li\n0.287049 0.499661 0.552872 Li\n0.331517 0.249471 0.416945 Li\n0.494332 0.001363 0.501694 Li\n0.288284 0.001544 0.055312 Li\n0.624307 0.000905 0.720572 Li\n0.380773 0.002847 0.278929 Li\n0.710766 0.999734 0.945112 Li\n0.666936 0.750684 0.583659 Li\n0.717923 0.500686 0.447195 Li\n0.826147 0.501039 0.667285 Li\n0.612281 0.498252 0.218341 Li\n0.950398 0.501923 0.888047 Li\n0.665476 0.250366 0.082381 Li\n0.838313 0.000036 0.166180 Li\n0.999864 0.249920 0.750066 Li\n0.951136 0.997780 0.387089 Li\n0.117134 0.255717 0.973577 Ti\n0.225806 0.753404 0.693311 Ti\n0.442538 0.751592 0.140384 Ti\n0.556011 0.749665 0.363781 Ti\n0.776153 0.247977 0.305695 Ti\n0.887928 0.247566 0.527622 Ti\n0.885352 0.746721 0.025996 Ti\n0.107437 0.748868 0.471770 Cr\n0.218247 0.249879 0.193301 Cr\n0.438140 0.249345 0.640886 Cr\n0.563023 0.249964 0.859306 Cr\n0.782113 0.750092 0.805803 Cr\n0.999015 0.862122 0.925285 O\n0.061158 0.635668 0.784553 O\n0.997176 0.363633 0.428757 O\n0.151573 0.363263 0.644791 O\n0.265981 0.363834 0.880780 O\n0.334416 0.862210 0.594091 O\n0.068201 0.134453 0.285878 O\n0.186935 0.136581 0.523005 O\n0.403081 0.135215 0.949259 O\n0.143672 0.863359 0.143164 O\n0.258872 0.863514 0.384267 O\n0.480672 0.861684 0.809718 O\n0.331821 0.138737 0.734066 O\n0.189494 0.636745 0.022342 O\n0.406667 0.634037 0.452698 O\n0.526698 0.637674 0.691426 O\n0.332539 0.636934 0.238151 O\n0.661549 0.636903 0.904407 O\n0.337956 0.364255 0.094876 O\n0.669077 0.360600 0.765780 O\n0.473242 0.361595 0.308554 O\n0.595900 0.364110 0.550637 O\n0.813337 0.363706 0.977176 O\n0.667898 0.863530 0.263229 O\n0.518722 0.138986 0.188470 O\n0.734784 0.136427 0.619796 O\n0.848232 0.136998 0.856470 O\n0.596908 0.865929 0.048011 O\n0.809708 0.863092 0.477855 O\n0.933061 0.866063 0.714299 O\n0.665420 0.135278 0.404263 O\n0.737155 0.634454 0.117979 O\n0.861980 0.637977 0.358225 O\n0.000669 0.637764 0.568965 O\n0.937028 0.363923 0.213454 O\n0.003408 0.137972 0.074024 O\n",
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{
"id": "mp-1284576",
"created_at": "2022-09-04T14:47:57.356028Z",
"structure_string": "Li2 Cr4 O8\n1.0\n0.001109 -1.543296 2.520942\n-1.689664 4.083172 2.499465\n-8.775304 -4.181367 -2.552419\nLi Cr O\n2 4 8\ndirect\n0.502682 0.500085 0.999966 Li\n0.497488 0.999638 0.499973 Li\n0.000476 0.250169 0.750155 Cr\n0.499468 0.249616 0.249849 Cr\n0.999387 0.749776 0.249872 Cr\n0.500690 0.750515 0.750223 Cr\n0.999887 0.104149 0.355641 O\n0.000163 0.604906 0.855994 O\n0.999043 0.395083 0.144068 O\n0.000984 0.895824 0.644404 O\n0.484820 0.631350 0.352018 O\n0.515006 0.132040 0.852393 O\n0.513841 0.868075 0.147518 O\n0.486066 0.368775 0.647926 O\n",
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]
}