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{
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"results": [
{
"id": "mp-1239188",
"created_at": "2022-09-04T14:43:08.991072Z",
"structure_string": "Ta4 Cr12 Ag8 S32\n1.0\n11.576976 0.221814 0.000000\n0.136557 7.281714 0.000000\n0.000000 0.000000 12.276034\nTa Cr Ag S\n4 12 8 32\ndirect\n0.098508 0.910964 0.687511 Ta\n0.901492 0.089036 0.187511 Ta\n0.385545 0.393683 0.831502 Ta\n0.614455 0.606317 0.331502 Ta\n0.380398 0.865953 0.195844 Cr\n0.619602 0.134047 0.695844 Cr\n0.127566 0.365592 0.327163 Cr\n0.872434 0.634408 0.827163 Cr\n0.163615 0.625030 0.939742 Cr\n0.836385 0.374970 0.439742 Cr\n0.340438 0.622139 0.445711 Cr\n0.659562 0.377861 0.945711 Cr\n0.135711 0.143958 0.991202 Cr\n0.864289 0.856042 0.491202 Cr\n0.358701 0.113815 0.495465 Cr\n0.641299 0.886185 0.995465 Cr\n0.102534 0.374351 0.669340 Ag\n0.897466 0.625649 0.169340 Ag\n0.407214 0.361379 0.173568 Ag\n0.592786 0.638621 0.673568 Ag\n0.117955 0.876623 0.324986 Ag\n0.882045 0.123377 0.824986 Ag\n0.382299 0.880291 0.821154 Ag\n0.617701 0.119709 0.321154 Ag\n0.020710 0.842066 0.876766 S\n0.979290 0.157934 0.376766 S\n0.468681 0.852597 0.378917 S\n0.531319 0.147403 0.878917 S\n0.040674 0.325479 0.146117 S\n0.959326 0.674521 0.646117 S\n0.459862 0.341941 0.648579 S\n0.540138 0.658059 0.148579 S\n0.024092 0.410225 0.882822 S\n0.975908 0.589775 0.382822 S\n0.483825 0.401840 0.398418 S\n0.516175 0.598160 0.898418 S\n0.034309 0.880676 0.122860 S\n0.965691 0.119324 0.622860 S\n0.478041 0.937889 0.632285 S\n0.521959 0.062111 0.132285 S\n0.223236 0.870583 0.532998 S\n0.776764 0.129417 0.032998 S\n0.275358 0.875973 0.021940 S\n0.724642 0.124027 0.521940 S\n0.226163 0.375768 0.499021 S\n0.773837 0.624232 0.999021 S\n0.277978 0.368470 0.003191 S\n0.722022 0.631530 0.503191 S\n0.213437 0.114163 0.802476 S\n0.786563 0.885837 0.302476 S\n0.281079 0.127766 0.303990 S\n0.718921 0.872234 0.803990 S\n0.242242 0.612770 0.766216 S\n0.757758 0.387230 0.266216 S\n0.262259 0.613840 0.274220 S\n0.737742 0.386160 0.774220 S\n",
"nsites": 56,
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"elements": [
"Ta",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Ta",
"density": 5.195534389569375,
"density_atomic": 0.054132398494692084,
"volume": 1034.5006236051233,
"volume_molar": 11.124836377960413,
"formula_full": "Ta4 Cr12 Ag8 S32",
"formula_reduced": "TaCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -356.76198818,
"energy_per_atom": -6.370749788928571,
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"updated_at": "2021-11-28T01:36:03.431000Z",
"spacegroup": 4
},
{
"id": "mp-582984",
"created_at": "2022-09-04T14:43:01.585294Z",
"structure_string": "Pr12 Fe26 Pb2\n1.0\n7.694468 0.000000 -2.502816\n-0.814103 7.651280 -2.502816\n0.058351 0.064888 13.258445\nPr Fe Pb\n12 26 2\ndirect\n0.019879 0.519879 0.365622 Pr\n0.980121 0.480121 0.634378 Pr\n0.896994 0.896994 0.793989 Pr\n0.654258 0.154258 0.634378 Pr\n0.603006 0.603006 0.206011 Pr\n0.103006 0.103006 0.206011 Pr\n0.480121 0.654258 0.634378 Pr\n0.845742 0.019879 0.365622 Pr\n0.396994 0.396994 0.793989 Pr\n0.154258 0.980121 0.634378 Pr\n0.519879 0.345742 0.365622 Pr\n0.345742 0.845742 0.365622 Pr\n0.235854 0.735854 0.114289 Fe\n0.933520 0.790217 0.000000 Fe\n0.795608 0.521872 0.817480 Fe\n0.978128 0.704392 0.182520 Fe\n0.878435 0.378435 0.114289 Fe\n0.735854 0.878435 0.114289 Fe\n0.621565 0.764146 0.885711 Fe\n0.066480 0.209783 0.000000 Fe\n0.264146 0.121565 0.885711 Fe\n0.209783 0.933520 0.000000 Fe\n0.764146 0.264146 0.885711 Fe\n0.566480 0.290217 0.000000 Fe\n0.521872 0.021872 0.817480 Fe\n0.378435 0.235854 0.114289 Fe\n0.204392 0.478128 0.182520 Fe\n0.500000 0.000000 0.000000 Fe\n0.709783 0.566480 0.000000 Fe\n0.295608 0.795608 0.817480 Fe\n0.478128 0.978128 0.182520 Fe\n0.704392 0.204392 0.182520 Fe\n0.790217 0.066480 0.000000 Fe\n0.290217 0.433520 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.121565 0.621565 0.885711 Fe\n0.021872 0.295608 0.817480 Fe\n0.433520 0.709783 0.000000 Fe\n0.750000 0.750000 0.500000 Pb\n0.250000 0.250000 0.500000 Pb\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Pr",
"Fe",
"Pb"
],
"chemical_system": "Fe-Pb-Pr",
"density": 7.5434726802283905,
"density_atomic": 0.051081822895631394,
"volume": 783.0574112777183,
"volume_molar": 11.789204884689077,
"formula_full": "Pr12 Fe26 Pb2",
"formula_reduced": "Pr6Fe13Pb",
"formula_anonymous": "AB6C13",
"energy": -287.19178517,
"energy_per_atom": -7.17979462925,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:56.716000Z",
"spacegroup": 140
},
{
"id": "mp-1183763",
"created_at": "2022-09-04T14:43:01.706723Z",
"structure_string": "Ce2 Zn1 In1\n1.0\n0.000000 3.733115 3.733115\n3.733115 0.000000 3.733115\n3.733115 3.733115 0.000000\nCe Zn In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
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"elements": [
"Ce",
"Zn",
"In"
],
"chemical_system": "Ce-In-Zn",
"density": 7.348453689722978,
"density_atomic": 0.03844287765307763,
"volume": 104.05048331962661,
"volume_molar": 15.665166417420588,
"formula_full": "Ce2 Zn1 In1",
"formula_reduced": "Ce2ZnIn",
"formula_anonymous": "ABC2",
"energy": -16.75354081,
"energy_per_atom": -4.1883852025,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"total_magnetization": 1.1893728,
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"updated_at": "2021-11-28T01:36:03.812000Z",
"spacegroup": 225
},
{
"id": "mp-777390",
"created_at": "2022-09-04T14:43:04.472885Z",
"structure_string": "Li4 Mn8 F20\n1.0\n5.223793 0.000000 0.000000\n0.000000 7.493630 0.000000\n0.000000 0.000000 9.931414\nLi Mn F\n4 8 20\ndirect\n0.754431 0.120086 0.501893 Li\n0.254431 0.379914 0.001893 Li\n0.745569 0.620086 0.501893 Li\n0.245569 0.879914 0.001893 Li\n0.261042 0.976602 0.362841 Mn\n0.234139 0.281672 0.643423 Mn\n0.734139 0.218328 0.143423 Mn\n0.761042 0.523398 0.862841 Mn\n0.238958 0.476602 0.362841 Mn\n0.265861 0.781672 0.643423 Mn\n0.765861 0.718328 0.143423 Mn\n0.738958 0.023398 0.862841 Mn\n0.420134 0.036433 0.569442 F\n0.641440 0.065892 0.316487 F\n0.025835 0.124719 0.009701 F\n0.885652 0.152646 0.691815 F\n0.074041 0.221404 0.415918 F\n0.574041 0.278596 0.915918 F\n0.385652 0.347354 0.191815 F\n0.525835 0.375281 0.509701 F\n0.141440 0.434108 0.816487 F\n0.920134 0.463567 0.069442 F\n0.079866 0.536433 0.569442 F\n0.858560 0.565892 0.316487 F\n0.474165 0.624719 0.009701 F\n0.614348 0.652646 0.691815 F\n0.425959 0.721404 0.415918 F\n0.925959 0.778596 0.915918 F\n0.114348 0.847354 0.191815 F\n0.974165 0.875281 0.509701 F\n0.358560 0.934108 0.816487 F\n0.579866 0.963567 0.069442 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.618798692719012,
"density_atomic": 0.08231153241235642,
"volume": 388.76690862331986,
"volume_molar": 7.316278270499031,
"formula_full": "Li4 Mn8 F20",
"formula_reduced": "LiMn2F5",
"formula_anonymous": "AB2C5",
"energy": -212.84373395,
"energy_per_atom": -6.6513666859375,
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"updated_at": "2021-11-28T01:36:06.123000Z",
"spacegroup": 33
},
{
"id": "mp-1100648",
"created_at": "2022-09-04T14:43:01.078751Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.875544 0.000000 0.000000\n0.000000 5.884916 0.000000\n0.000000 0.044819 17.112702\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.750260 0.870212 Li\n0.500000 0.247093 0.617719 Li\n0.500000 0.756327 0.383463 Li\n0.000000 0.993996 0.746178 Li\n0.000000 0.500202 0.503993 Li\n0.000000 0.002093 0.257068 Li\n0.500000 0.245645 0.125676 Li\n0.000000 0.501898 0.994241 Li\n0.000000 0.999279 0.499927 Li\n0.000000 0.998832 0.998770 Mn\n0.000000 0.496589 0.252958 Mn\n0.000000 0.510891 0.747391 Co\n0.500000 0.758184 0.611590 Co\n0.500000 0.237733 0.390510 Co\n0.500000 0.752393 0.128763 Co\n0.500000 0.248908 0.868315 Co\n0.500000 0.768988 0.002634 O\n0.500000 0.269848 0.751490 O\n0.500000 0.747836 0.506112 O\n0.000000 0.014538 0.872427 O\n0.000000 0.526840 0.627660 O\n0.000000 0.018926 0.373316 O\n0.500000 0.277975 0.245720 O\n0.000000 0.526295 0.135012 O\n0.500000 0.732948 0.749860 O\n0.500000 0.255841 0.493948 O\n0.500000 0.719555 0.253329 O\n0.000000 0.974859 0.625454 O\n0.000000 0.477317 0.363537 O\n0.000000 0.973907 0.128877 O\n0.500000 0.228336 0.000388 O\n0.000000 0.485666 0.873460 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.145810065452287,
"density_atomic": 0.11050224596491041,
"volume": 289.5868741904258,
"volume_molar": 5.449790370697361,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.61737052,
"energy_per_atom": -6.48804282875,
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"updated_at": "2021-11-28T01:35:59.609000Z",
"spacegroup": 6
},
{
"id": "mp-769021",
"created_at": "2022-09-04T14:43:01.265385Z",
"structure_string": "Na16 Cu8 O16\n1.0\n5.707630 0.000000 0.000000\n0.000000 8.765892 0.000000\n0.000000 0.497702 11.480106\nNa Cu O\n16 8 16\ndirect\n0.530656 0.146205 0.025127 Na\n0.894299 0.485862 0.073179 Na\n0.573611 0.807963 0.134052 Na\n0.352858 0.435857 0.210710 Na\n0.649633 0.054287 0.292013 Na\n0.447420 0.685059 0.372220 Na\n0.450254 0.337805 0.485556 Na\n0.097267 0.009020 0.424776 Na\n0.597267 0.990980 0.575224 Na\n0.950254 0.662195 0.514444 Na\n0.947420 0.314941 0.627780 Na\n0.149633 0.945713 0.707987 Na\n0.852858 0.564143 0.789290 Na\n0.073611 0.192037 0.865948 Na\n0.394299 0.514138 0.926821 Na\n0.030656 0.853795 0.974873 Na\n0.081761 0.166695 0.117857 Cu\n0.055137 0.886176 0.214726 Cu\n0.967870 0.612766 0.283501 Cu\n0.895618 0.334980 0.375452 Cu\n0.395618 0.665020 0.624548 Cu\n0.467870 0.387234 0.716499 Cu\n0.555137 0.113824 0.785274 Cu\n0.581761 0.833305 0.882143 Cu\n0.222025 0.333411 0.041312 O\n0.838273 0.021523 0.112163 O\n0.283285 0.046218 0.222326 O\n0.221597 0.699802 0.192882 O\n0.720695 0.462795 0.265788 O\n0.804536 0.806245 0.327404 O\n0.154010 0.469664 0.387436 O\n0.778962 0.168326 0.458645 O\n0.278962 0.831674 0.541355 O\n0.654010 0.530336 0.612564 O\n0.304536 0.193755 0.672596 O\n0.220695 0.537205 0.734212 O\n0.721597 0.300198 0.807118 O\n0.783285 0.953782 0.777674 O\n0.338273 0.978477 0.887837 O\n0.722025 0.666589 0.958688 O\n",
"nsites": 40,
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"elements": [
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"Cu",
"O"
],
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"density": 3.2731988698489536,
"density_atomic": 0.06964054570782673,
"volume": 574.3780378720453,
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"formula_full": "Na16 Cu8 O16",
"formula_reduced": "Na2CuO2",
"formula_anonymous": "AB2C2",
"energy": -183.56111252,
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"updated_at": "2021-11-28T01:36:03.708000Z",
"spacegroup": 4
},
{
"id": "mp-1374732",
"created_at": "2022-09-04T14:43:01.290602Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.933425 0.000000 0.000000\n-1.578346 6.376661 0.000000\n-1.325504 -3.635586 6.678767\nLi Mn Co O\n8 2 4 14\ndirect\n0.718506 0.573350 0.646862 Li\n0.000000 0.000000 0.500000 Li\n0.281494 0.426650 0.353138 Li\n0.573858 0.858471 0.224680 Li\n0.859732 0.289911 0.073956 Li\n0.140268 0.710089 0.926044 Li\n0.426142 0.141529 0.775320 Li\n0.500000 0.000000 0.500000 Li\n0.927591 0.143534 0.785541 Mn\n0.072409 0.856466 0.214459 Mn\n0.221953 0.585908 0.641628 Co\n0.778047 0.414092 0.358372 Co\n0.361100 0.285563 0.077218 Co\n0.638900 0.714437 0.922782 Co\n0.039837 0.409287 0.853526 O\n0.318717 0.837529 0.715002 O\n0.642004 0.279315 0.589545 O\n0.901707 0.714685 0.412572 O\n0.180746 0.136310 0.267235 O\n0.477013 0.571860 0.137402 O\n0.776095 0.997383 0.999961 O\n0.357996 0.720685 0.410455 O\n0.681283 0.162471 0.284998 O\n0.960163 0.590713 0.146474 O\n0.223905 0.002617 0.000039 O\n0.522987 0.428140 0.862598 O\n0.819254 0.863690 0.732765 O\n0.098293 0.285315 0.587428 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.107932478862597,
"density_atomic": 0.11080591699933152,
"volume": 252.69408672615307,
"volume_molar": 5.434854855301934,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -133.30504334,
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"updated_at": "2021-11-28T01:36:10.743000Z",
"spacegroup": 2
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{
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{
"id": "mp-1227833",
"created_at": "2022-09-04T14:43:01.524512Z",
"structure_string": "Bi4 N2 O12\n1.0\n3.056398 -3.366849 0.000000\n3.056398 3.366849 0.000000\n0.000000 0.000000 20.189860\nBi N O\n4 2 12\ndirect\n0.679427 0.320573 0.099120 Bi\n0.320573 0.679427 0.599120 Bi\n0.049635 0.950365 0.196513 Bi\n0.950365 0.049634 0.696513 Bi\n0.576676 0.423324 0.379263 N\n0.423324 0.576676 0.879263 N\n0.995417 0.004583 0.090497 O\n0.004583 0.995417 0.590497 O\n0.561016 0.438984 0.322479 O\n0.438984 0.561016 0.822479 O\n0.523942 0.013441 0.174665 O\n0.986559 0.476058 0.174665 O\n0.476058 0.986559 0.674665 O\n0.013441 0.523942 0.674665 O\n0.425091 0.784818 0.434615 O\n0.215182 0.574909 0.434615 O\n0.574909 0.215182 0.934615 O\n0.784818 0.425091 0.934615 O\n",
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"formula_full": "Bi4 N2 O12",
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{
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"structure_string": "Li8 Nb4 Fe6 O20\n1.0\n5.433159 -0.101020 0.068002\n-2.009374 10.488040 -0.024072\n-2.685530 2.270546 7.340694\nLi Nb Fe O\n8 4 6 20\ndirect\n0.746415 0.269651 0.615144 Li\n0.746556 0.769648 0.615215 Li\n0.253625 0.230371 0.384885 Li\n0.253398 0.730370 0.384845 Li\n0.618880 0.212365 0.236851 Li\n0.619188 0.712194 0.237270 Li\n0.381087 0.287672 0.763147 Li\n0.380499 0.787653 0.762858 Li\n0.908777 0.470655 0.308567 Nb\n0.908018 0.970704 0.308421 Nb\n0.091240 0.029354 0.691407 Nb\n0.092077 0.529285 0.691559 Nb\n0.000075 0.750030 0.000089 Fe\n0.324962 0.992280 0.117262 Fe\n0.675083 0.507779 0.882683 Fe\n0.000007 0.249995 0.000001 Fe\n0.325597 0.492250 0.117339 Fe\n0.674285 0.007731 0.882523 Fe\n0.586726 0.358033 0.338452 O\n0.586161 0.857996 0.338394 O\n0.413236 0.141954 0.661574 O\n0.413870 0.641991 0.661566 O\n0.779629 0.385576 0.776099 O\n0.779168 0.885518 0.776096 O\n0.220430 0.114443 0.223903 O\n0.220925 0.614452 0.223993 O\n0.887621 0.108560 0.443465 O\n0.888428 0.608539 0.443602 O\n0.112319 0.391436 0.556501 O\n0.111587 0.891464 0.556408 O\n0.685196 0.101844 0.079634 O\n0.685770 0.601746 0.079710 O\n0.314846 0.398130 0.920313 O\n0.314234 0.898268 0.920296 O\n0.019081 0.133479 0.822629 O\n0.020090 0.633466 0.822848 O\n0.980815 0.366561 0.177254 O\n0.980100 0.866557 0.177199 O\n",
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{
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"structure_string": "Sr2 La2 Mn2 Ru2 O12\n1.0\n4.895595 -0.017721 2.733275\n-3.385351 4.709247 5.712390\n-1.627309 -4.648364 2.873735\nSr La Mn Ru O\n2 2 2 2 12\ndirect\n0.491733 0.244511 0.001161 Sr\n0.991743 0.744506 0.501144 Sr\n0.492278 0.743784 0.001208 La\n0.992284 0.243787 0.501188 La\n0.495882 0.995365 0.500258 Mn\n0.995915 0.495353 0.000103 Mn\n0.497938 0.497897 0.500560 Ru\n0.997917 0.997860 0.000563 Ru\n0.706335 0.546919 0.777831 O\n0.206340 0.046927 0.277840 O\n0.790224 0.462600 0.307276 O\n0.290195 0.962601 0.807317 O\n0.004861 0.241220 0.916471 O\n0.504861 0.741207 0.416463 O\n0.994782 0.760170 0.063756 O\n0.494804 0.260227 0.563732 O\n0.228761 0.536025 0.711328 O\n0.728739 0.036032 0.211360 O\n0.297191 0.471499 0.220205 O\n0.797220 0.971505 0.720238 O\n",
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{
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"structure_string": "Na1 Pr1 Hf1 Ga1 O6\n1.0\n0.000000 -3.996842 -3.996842\n3.996842 0.000000 -3.996842\n3.996842 -3.996842 0.000000\nNa Pr Hf Ga O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Ga\n0.755416 0.244584 0.244584 O\n0.244584 0.755416 0.755416 O\n0.755416 0.244584 0.755416 O\n0.244584 0.755416 0.244584 O\n0.755416 0.755416 0.244584 O\n0.244584 0.244584 0.755416 O\n",
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}
]
}