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{
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"results": [
{
"id": "mp-1373625",
"created_at": "2022-09-04T14:39:33.161994Z",
"structure_string": "Mg4 Mn8 O16\n1.0\n5.150628 0.000000 0.000000\n0.000000 6.026773 0.000000\n0.000000 5.717709 10.286650\nMg Mn O\n4 8 16\ndirect\n0.148683 0.000000 0.250000 Mg\n0.851317 0.000000 0.750000 Mg\n0.511308 0.500000 0.750000 Mg\n0.488692 0.500000 0.250000 Mg\n0.488393 0.765334 0.984443 Mn\n0.488393 0.234666 0.515557 Mn\n0.511607 0.234666 0.015557 Mn\n0.511607 0.765334 0.484443 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.141912 0.843053 0.898417 O\n0.141912 0.156947 0.601583 O\n0.858088 0.156947 0.101583 O\n0.858088 0.843053 0.398417 O\n0.765530 0.649467 0.103282 O\n0.765530 0.350533 0.396718 O\n0.234470 0.350533 0.896718 O\n0.234470 0.649467 0.603282 O\n0.318117 0.365345 0.118669 O\n0.318117 0.634655 0.381331 O\n0.690820 0.127668 0.887827 O\n0.690820 0.872332 0.612173 O\n0.681883 0.634655 0.881331 O\n0.681883 0.365345 0.618669 O\n0.309180 0.872332 0.112173 O\n0.309180 0.127668 0.387827 O\n",
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"formula_full": "Mg4 Mn8 O16",
"formula_reduced": "MgMn2O4",
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"energy": -220.60865707,
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"updated_at": "2021-11-28T01:34:27.293000Z",
"spacegroup": 13
},
{
"id": "mp-1387694",
"created_at": "2022-09-04T14:48:14.659164Z",
"structure_string": "Ca2 Ni3 O8\n1.0\n2.912490 5.473629 0.000000\n-2.912490 5.473629 0.000000\n0.000000 1.642984 4.649799\nCa Ni O\n2 3 8\ndirect\n0.721736 0.721736 0.337350 Ca\n0.278264 0.278264 0.662650 Ca\n0.000000 0.000000 0.500000 Ni\n0.747438 0.252562 0.000000 Ni\n0.252562 0.747438 0.000000 Ni\n0.399305 0.399305 0.961919 O\n0.600695 0.600695 0.038081 O\n0.906157 0.906157 0.900010 O\n0.093843 0.093843 0.099990 O\n0.320466 0.878580 0.611721 O\n0.878580 0.320466 0.611721 O\n0.121420 0.679534 0.388279 O\n0.679534 0.121420 0.388279 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Ca-Ni-O",
"density": 4.303660207260158,
"density_atomic": 0.08768784078650069,
"volume": 148.25316581408305,
"volume_molar": 6.867703328061754,
"formula_full": "Ca2 Ni3 O8",
"formula_reduced": "Ca2Ni3O8",
"formula_anonymous": "A2B3C8",
"energy": -81.42252825,
"energy_per_atom": -6.263271403846153,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -68.30352825,
"band_gap": 0.9173999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.788000Z",
"spacegroup": 12
},
{
"id": "mp-1041340",
"created_at": "2022-09-04T14:45:12.693705Z",
"structure_string": "Mn12 Zn6 O24\n1.0\n-5.913201 0.000000 0.000000\n2.950408 5.449107 0.000000\n-0.052247 -1.131975 -14.864839\nMn Zn O\n12 6 24\ndirect\n0.666649 0.334089 0.166122 Mn\n0.666463 0.833411 0.166983 Mn\n0.004014 0.006543 0.500772 Mn\n0.166983 0.832613 0.166800 Mn\n0.005258 0.510854 0.499546 Mn\n0.165494 0.331145 0.666381 Mn\n0.169402 0.342204 0.287972 Mn\n0.329796 0.660668 0.831134 Mn\n0.505672 0.510731 0.499762 Mn\n0.327143 0.155506 0.834187 Mn\n0.827781 0.155342 0.833954 Mn\n0.829746 0.663026 0.953828 Mn\n0.163481 0.322149 0.046551 Zn\n0.505520 0.006399 0.380726 Zn\n0.839036 0.675689 0.335323 Zn\n0.829969 0.659942 0.709347 Zn\n0.495169 0.992310 0.999526 Zn\n0.501189 0.002660 0.622880 Zn\n0.343420 0.689091 0.091953 O\n0.503613 0.989815 0.242755 O\n0.345800 0.151412 0.094021 O\n0.803569 0.137219 0.095774 O\n0.684514 0.368392 0.422501 O\n0.533414 0.533859 0.236024 O\n0.827861 0.655995 0.574850 O\n0.985743 0.518626 0.237889 O\n0.831539 0.681432 0.091309 O\n0.690350 0.840028 0.425435 O\n0.152436 0.840719 0.424575 O\n0.988272 0.973657 0.240142 O\n0.009862 0.019479 0.756975 O\n0.864813 0.177774 0.582534 O\n0.313703 0.178031 0.582012 O\n0.155134 0.311450 0.909642 O\n0.179072 0.356338 0.426843 O\n0.015384 0.482033 0.752676 O\n0.466395 0.484023 0.751608 O\n0.321167 0.644106 0.578285 O\n0.187149 0.830799 0.907332 O\n0.644749 0.833488 0.905773 O\n0.504618 0.009942 0.758375 O\n0.648652 0.297005 0.908921 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 4.977410308150689,
"density_atomic": 0.08768818945667119,
"volume": 478.9698619647427,
"volume_molar": 6.867676020355835,
"formula_full": "Mn12 Zn6 O24",
"formula_reduced": "Mn2ZnO4",
"formula_anonymous": "AB2C4",
"energy": -317.48884177,
"energy_per_atom": -7.559258137380953,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -280.98484177,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:54.210000Z",
"spacegroup": 1
},
{
"id": "mp-10348",
"created_at": "2022-09-04T14:47:24.649696Z",
"structure_string": "La1 Sc3 B4 O12\n1.0\n3.922536 -4.950728 0.000000\n3.922536 4.950728 0.000000\n-2.325899 0.000000 5.872495\nLa Sc B O\n1 3 4 12\ndirect\n0.500000 0.500000 0.500000 La\n0.500000 0.048140 0.951860 Sc\n0.951860 0.500000 0.048140 Sc\n0.048140 0.951860 0.500000 Sc\n0.000000 0.000000 0.000000 B\n0.000000 0.450080 0.549920 B\n0.549920 0.000000 0.450080 B\n0.450080 0.549920 0.000000 B\n0.000000 0.859649 0.140351 O\n0.590329 0.409671 0.000000 O\n0.409671 0.000000 0.590329 O\n0.000000 0.590329 0.409671 O\n0.297904 0.529818 0.125673 O\n0.529818 0.125673 0.297904 O\n0.125673 0.297904 0.529818 O\n0.470182 0.702096 0.874327 O\n0.702096 0.874327 0.470182 O\n0.874327 0.470182 0.702096 O\n0.859649 0.140351 0.000000 O\n0.140351 0.000000 0.859649 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Sc",
"B",
"O"
],
"chemical_system": "B-La-O-Sc",
"density": 3.7058408257294255,
"density_atomic": 0.0876882372894239,
"volume": 228.0807622348249,
"volume_molar": 6.867672274131039,
"formula_full": "La1 Sc3 B4 O12",
"formula_reduced": "LaSc3(BO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -179.46284295,
"energy_per_atom": -8.9731421475,
"energy_above_hull": null,
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"energy_uncorrected": -171.21884295,
"band_gap": 4.0856,
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"total_magnetization": 0.0009247,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.755000Z",
"spacegroup": 155
},
{
"id": "mp-1227229",
"created_at": "2022-09-04T14:39:31.656252Z",
"structure_string": "Ca1 Fe2 Bi1 O6\n1.0\n-2.730050 2.730050 3.825214\n2.730050 -2.730050 3.825214\n2.730050 2.730050 -3.825214\nCa Fe Bi O\n1 2 1 6\ndirect\n0.987540 0.987540 0.000000 Ca\n0.250829 0.750829 0.500000 Fe\n0.750829 0.250829 0.500000 Fe\n0.457980 0.457980 0.000000 Bi\n0.509653 0.027825 0.000000 O\n0.027825 0.509653 0.000000 O\n0.027825 0.027825 0.518172 O\n0.509653 0.509653 0.481828 O\n0.007383 0.507383 0.500000 O\n0.507383 0.007383 0.500000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Fe-O",
"density": 6.650675818436294,
"density_atomic": 0.08768858658400148,
"volume": 114.03992685434012,
"volume_molar": 6.867644917769402,
"formula_full": "Ca1 Fe2 Bi1 O6",
"formula_reduced": "CaFe2BiO6",
"formula_anonymous": "ABC2D6",
"energy": -71.06498597000001,
"energy_per_atom": -7.106498597000001,
"energy_above_hull": null,
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"energy_uncorrected": -62.43098597,
"band_gap": 0.0,
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"total_magnetization": 8.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.579000Z",
"spacegroup": 107
},
{
"id": "mp-759808",
"created_at": "2022-09-04T14:43:09.541690Z",
"structure_string": "Ni6 O2 F10\n1.0\n4.705573 0.000000 0.000000\n0.083868 5.633152 0.000000\n0.095380 0.539370 7.743937\nNi O F\n6 2 10\ndirect\n0.489806 0.335032 0.673873 Ni\n0.510194 0.664968 0.326127 Ni\n0.500000 0.000000 0.000000 Ni\n0.000733 0.168674 0.335951 Ni\n0.000000 0.500000 0.000000 Ni\n0.999267 0.831326 0.664049 Ni\n0.697107 0.704199 0.097999 O\n0.302893 0.295801 0.902001 O\n0.799962 0.203959 0.105006 F\n0.804911 0.868971 0.432286 F\n0.805167 0.532903 0.765628 F\n0.699272 0.035639 0.766674 F\n0.693912 0.366319 0.439804 F\n0.300728 0.964361 0.233326 F\n0.306088 0.633681 0.560196 F\n0.200038 0.796041 0.894994 F\n0.194833 0.467097 0.234372 F\n0.195089 0.131029 0.567714 F\n",
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Ni-O",
"density": 4.644549018560748,
"density_atomic": 0.08768932129306263,
"volume": 205.27014845790617,
"volume_molar": 6.867587376886711,
"formula_full": "Ni6 O2 F10",
"formula_reduced": "Ni3OF5",
"formula_anonymous": "AB3C5",
"energy": -99.57083695,
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"updated_at": "2021-11-28T01:36:00.695000Z",
"spacegroup": 2
},
{
"id": "mp-753869",
"created_at": "2022-09-04T14:45:15.586596Z",
"structure_string": "Li2 V4 P4 O16\n1.0\n10.329364 -0.000005 0.000005\n-0.000003 4.838897 0.038821\n0.000003 0.049664 5.932345\nLi V P O\n2 4 4 16\ndirect\n0.249730 0.502591 0.233382 Li\n0.749730 0.997410 0.766613 Li\n0.026102 0.979174 0.002447 V\n0.476225 0.030603 0.499208 V\n0.526103 0.520831 0.997553 V\n0.976227 0.469390 0.500797 V\n0.157783 0.901452 0.502715 P\n0.345274 0.075529 0.001360 P\n0.657785 0.598542 0.497282 P\n0.845271 0.424476 0.998643 P\n0.078895 0.762143 0.699904 O\n0.090913 0.744169 0.298201 O\n0.139513 0.214878 0.488631 O\n0.207805 0.189538 0.008263 O\n0.300949 0.816273 0.499849 O\n0.353862 0.762030 0.014796 O\n0.424417 0.200142 0.795098 O\n0.420452 0.219313 0.208094 O\n0.578903 0.737859 0.300091 O\n0.590912 0.755831 0.701793 O\n0.639511 0.285118 0.511368 O\n0.707802 0.310466 0.991735 O\n0.800951 0.683719 0.500158 O\n0.853861 0.737974 0.985203 O\n0.924413 0.299864 0.204905 O\n0.920452 0.280687 0.791910 O\n",
"nsites": 26,
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"P",
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],
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"density": 3.346525421361963,
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"volume": 296.4948742568896,
"volume_molar": 6.8674379515134225,
"formula_full": "Li2 V4 P4 O16",
"formula_reduced": "LiV2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -210.05651273,
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"band_gap": 0.5545000000000004,
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"updated_at": "2021-11-28T01:36:57.760000Z",
"spacegroup": 4
},
{
"id": "mp-1034339",
"created_at": "2022-09-04T14:39:19.749449Z",
"structure_string": "Ba1 Mg14 Sn1 O16\n1.0\n8.848023 0.000000 -0.000000\n0.000000 9.003861 0.000000\n0.000000 0.000000 4.580535\nBa Mg Sn O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.243932 0.500000 Mg\n0.000000 0.756068 0.500000 Mg\n0.500000 0.249125 0.500000 Mg\n0.500000 0.750875 0.500000 Mg\n0.262205 0.000000 0.500000 Mg\n0.266589 0.500000 0.500000 Mg\n0.737795 0.000000 0.500000 Mg\n0.733411 0.500000 0.500000 Mg\n0.265955 0.245989 0.000000 Mg\n0.265955 0.754011 0.000000 Mg\n0.734045 0.245989 -0.000000 Mg\n0.734045 0.754011 -0.000000 Mg\n0.000000 0.000000 0.000000 Sn\n0.273443 0.000000 0.000000 O\n0.282004 0.500000 0.000000 O\n0.726557 0.000000 -0.000000 O\n0.717996 0.500000 -0.000000 O\n0.251646 0.249709 0.500000 O\n0.251646 0.750291 0.500000 O\n0.748354 0.249709 0.500000 O\n0.748354 0.750291 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.236101 0.000000 O\n0.000000 0.763899 0.000000 O\n0.500000 0.246191 0.000000 O\n0.500000 0.753809 0.000000 O\n",
"nsites": 32,
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"elements": [
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"Mg",
"Sn",
"O"
],
"chemical_system": "Ba-Mg-O-Sn",
"density": 3.878368138928683,
"density_atomic": 0.08769175214116247,
"volume": 364.9145925204888,
"volume_molar": 6.867397004801333,
"formula_full": "Ba1 Mg14 Sn1 O16",
"formula_reduced": "BaMg14SnO16",
"formula_anonymous": "ABC14D16",
"energy": -192.51436121,
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"total_magnetization": 6.7e-06,
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"updated_at": "2021-11-28T01:34:27.611000Z",
"spacegroup": 47
},
{
"id": "mp-1182715",
"created_at": "2022-09-04T14:42:08.233483Z",
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{
"id": "mp-857350",
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"structure_string": "Li8 Mn8 P8 O32\n1.0\n5.972210 0.000000 0.000000\n0.000000 7.817374 0.000000\n0.000000 0.000000 13.678153\nLi Mn P O\n8 8 8 32\ndirect\n0.151659 0.194634 0.224105 Li\n0.651659 0.194634 0.275895 Li\n0.651659 0.305366 0.775895 Li\n0.151659 0.305366 0.724105 Li\n0.348341 0.694634 0.224105 Li\n0.848341 0.694634 0.275895 Li\n0.348341 0.805366 0.724105 Li\n0.848341 0.805366 0.775895 Li\n0.397235 0.178916 0.540536 Mn\n0.897235 0.178916 0.959464 Mn\n0.397235 0.321084 0.040536 Mn\n0.897235 0.321084 0.459464 Mn\n0.102765 0.678916 0.540536 Mn\n0.602765 0.678916 0.959464 Mn\n0.102765 0.821084 0.040536 Mn\n0.602765 0.821084 0.459464 Mn\n0.900060 0.051061 0.632858 P\n0.400060 0.051061 0.867142 P\n0.900060 0.448939 0.132858 P\n0.400060 0.448939 0.367142 P\n0.599940 0.551061 0.632858 P\n0.099940 0.551061 0.867142 P\n0.599940 0.948939 0.132858 P\n0.099940 0.948939 0.367142 P\n0.808648 0.970197 0.063546 O\n0.308648 0.970197 0.436454 O\n0.335247 0.110889 0.764910 O\n0.835247 0.110889 0.735090 O\n0.473764 0.121625 0.140382 O\n0.973764 0.121625 0.359618 O\n0.054308 0.193123 0.584789 O\n0.554308 0.193123 0.915211 O\n0.054308 0.306877 0.084789 O\n0.554308 0.306877 0.415211 O\n0.473764 0.378375 0.640382 O\n0.973764 0.378375 0.859618 O\n0.835247 0.389111 0.235090 O\n0.335247 0.389111 0.264910 O\n0.808648 0.529803 0.563546 O\n0.308648 0.529803 0.936454 O\n0.191352 0.470197 0.436454 O\n0.691352 0.470197 0.063546 O\n0.664753 0.610889 0.735090 O\n0.164753 0.610889 0.764910 O\n0.026236 0.621625 0.140382 O\n0.526236 0.621625 0.359618 O\n0.445692 0.693123 0.584789 O\n0.945692 0.693123 0.915211 O\n0.445692 0.806877 0.084789 O\n0.945692 0.806877 0.415211 O\n0.026236 0.878375 0.640382 O\n0.526236 0.878375 0.859618 O\n0.664753 0.889111 0.235090 O\n0.164753 0.889111 0.264910 O\n0.691352 0.029803 0.563546 O\n0.191352 0.029803 0.936454 O\n",
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{
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{
"id": "mp-1043098",
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"structure_string": "Mg4 Mn4 Ni4 P8 O36\n1.0\n6.216439 0.000000 0.000000\n0.000000 7.225478 0.000000\n0.000000 0.000000 14.216389\nMg Mn Ni P O\n4 4 4 8 36\ndirect\n0.750000 0.381570 0.778952 Mg\n0.750000 0.118430 0.278952 Mg\n0.250000 0.618430 0.221048 Mg\n0.250000 0.881570 0.721048 Mg\n0.750000 0.851987 0.879884 Mn\n0.250000 0.148013 0.120116 Mn\n0.250000 0.351987 0.620116 Mn\n0.750000 0.648013 0.379884 Mn\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.250000 0.860605 0.933559 P\n0.750000 0.139395 0.066441 P\n0.750000 0.360605 0.566441 P\n0.250000 0.639395 0.433559 P\n0.750000 0.892848 0.697500 P\n0.250000 0.107152 0.302500 P\n0.250000 0.392848 0.802500 P\n0.750000 0.607152 0.197500 P\n0.037399 0.109927 0.358517 O\n0.537399 0.890073 0.641483 O\n0.962601 0.609927 0.141483 O\n0.462601 0.390073 0.858517 O\n0.962601 0.890073 0.641483 O\n0.462601 0.109927 0.358517 O\n0.037399 0.390073 0.858517 O\n0.537399 0.609927 0.141483 O\n0.250000 0.830150 0.480431 O\n0.750000 0.169850 0.519569 O\n0.750000 0.330150 0.019569 O\n0.250000 0.669850 0.980431 O\n0.750000 0.642760 0.945748 O\n0.250000 0.357240 0.054252 O\n0.250000 0.142760 0.554252 O\n0.750000 0.857240 0.445748 O\n0.750000 0.713935 0.763615 O\n0.250000 0.286065 0.236385 O\n0.250000 0.213935 0.736385 O\n0.750000 0.786065 0.263615 O\n0.438815 0.625367 0.361169 O\n0.938815 0.374633 0.638831 O\n0.561185 0.125367 0.138831 O\n0.061185 0.874633 0.861169 O\n0.561185 0.374633 0.638831 O\n0.061185 0.625367 0.361169 O\n0.438815 0.874633 0.861169 O\n0.938815 0.125367 0.138831 O\n0.750000 0.447126 0.272006 O\n0.250000 0.552874 0.727994 O\n0.250000 0.947126 0.227994 O\n0.750000 0.052874 0.772006 O\n0.750000 0.512491 0.493723 O\n0.250000 0.487509 0.506277 O\n0.250000 0.012491 0.006277 O\n0.750000 0.987509 0.993723 O\n",
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]
}