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{
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"results": [
{
"id": "mp-774454",
"created_at": "2022-09-04T14:48:27.305088Z",
"structure_string": "Na6 Mn4 P4 C4 O28\n1.0\n8.340822 0.000000 0.000000\n-1.929109 8.205721 0.000000\n-3.017236 -3.855881 9.065231\nNa Mn P C O\n6 4 4 4 28\ndirect\n0.753140 0.741853 0.234778 Na\n0.470745 0.019357 0.245690 Na\n0.979428 0.480226 0.229576 Na\n0.516257 0.004994 0.762596 Na\n0.234065 0.282649 0.752522 Na\n0.764374 0.762900 0.772699 Na\n0.949801 0.189728 0.348880 Mn\n0.444810 0.688883 0.351898 Mn\n0.562084 0.307178 0.649541 Mn\n0.060160 0.803051 0.650824 Mn\n0.197996 0.937469 0.426766 P\n0.699156 0.453522 0.427593 P\n0.300908 0.558680 0.575355 P\n0.804955 0.042040 0.570233 P\n0.777397 0.032003 0.082288 C\n0.282688 0.531283 0.085415 C\n0.717577 0.465902 0.917119 C\n0.220769 0.976093 0.915967 C\n0.307870 0.058211 0.049173 O\n0.793542 0.543162 0.054279 O\n0.428208 0.675620 0.150476 O\n0.923000 0.172230 0.145163 O\n0.728574 0.986922 0.181164 O\n0.236922 0.488660 0.186778 O\n0.292265 0.836733 0.337613 O\n0.081319 0.001449 0.324866 O\n0.778170 0.351747 0.329256 O\n0.593371 0.541163 0.335337 O\n0.150487 0.420222 0.430249 O\n0.573162 0.323159 0.465875 O\n0.070931 0.801055 0.462652 O\n0.660701 0.899639 0.418977 O\n0.337618 0.087507 0.573507 O\n0.438419 0.685570 0.539370 O\n0.937451 0.168035 0.533798 O\n0.843185 0.598571 0.576321 O\n0.230433 0.679881 0.674504 O\n0.402058 0.476184 0.670166 O\n0.717179 0.137365 0.663497 O\n0.908902 0.953697 0.662315 O\n0.766978 0.516865 0.822460 O\n0.260884 0.019715 0.811514 O\n0.574268 0.319756 0.849496 O\n0.077580 0.832242 0.854125 O\n0.695573 0.949425 0.945890 O\n0.202544 0.449501 0.951437 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
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"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.6164417888522933,
"density_atomic": 0.07414013231382263,
"volume": 620.4466941775851,
"volume_molar": 8.12264636176976,
"formula_full": "Na6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -345.18373968000003,
"energy_per_atom": -7.503994340869566,
"energy_above_hull": null,
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"energy_uncorrected": -319.27573968,
"band_gap": 0.8645999999999999,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:46.957000Z",
"spacegroup": 1
},
{
"id": "mp-1204595",
"created_at": "2022-09-04T14:48:29.709584Z",
"structure_string": "Gd16 Si8 S12 O28\n1.0\n-5.927401 5.927401 6.943834\n5.927401 -5.927401 6.943834\n5.927401 5.927401 -6.943834\nGd Si S O\n16 8 12 28\ndirect\n0.533998 0.298287 0.764289 Gd\n0.048287 0.783998 0.264289 Gd\n0.519709 0.783998 0.735711 Gd\n0.533998 0.769709 0.235711 Gd\n0.216002 0.951713 0.735711 Gd\n0.701713 0.466002 0.235711 Gd\n0.230291 0.466002 0.764289 Gd\n0.216002 0.480291 0.264289 Gd\n0.172245 0.172245 0.344491 Gd\n0.827755 0.172245 0.000000 Gd\n0.922245 0.422245 0.844491 Gd\n0.577755 0.422245 0.500000 Gd\n0.172245 0.827755 0.000000 Gd\n0.827755 0.827755 0.655509 Gd\n0.922245 0.077755 0.500000 Gd\n0.577755 0.077755 0.155509 Gd\n0.779960 0.903988 0.124028 Si\n0.653988 0.029960 0.624028 Si\n0.405932 0.029960 0.375972 Si\n0.779960 0.655932 0.875972 Si\n0.970040 0.346012 0.375972 Si\n0.096012 0.220040 0.875972 Si\n0.344068 0.220040 0.124028 Si\n0.970040 0.594068 0.624028 Si\n0.228187 0.625000 0.103187 S\n0.521813 0.625000 0.396813 S\n0.375000 0.478187 0.603187 S\n0.875000 0.478187 0.103187 S\n0.228187 0.125000 0.603187 S\n0.521813 0.125000 0.896813 S\n0.375000 0.771813 0.896813 S\n0.875000 0.771813 0.396813 S\n0.500000 0.500000 0.000000 S\n0.250000 0.750000 0.500000 S\n0.750000 0.250000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.956210 0.694472 0.981862 O\n0.712610 0.694472 0.738262 O\n0.444472 0.206210 0.481862 O\n0.724348 0.206210 0.761738 O\n0.956210 0.974348 0.261738 O\n0.712610 0.974348 0.018138 O\n0.444472 0.962610 0.238262 O\n0.724348 0.962610 0.518138 O\n0.793790 0.555528 0.518138 O\n0.037390 0.555528 0.761738 O\n0.305528 0.043790 0.018138 O\n0.025652 0.043790 0.738262 O\n0.793790 0.275652 0.238262 O\n0.037390 0.275652 0.481862 O\n0.305528 0.287390 0.261738 O\n0.025652 0.287390 0.981862 O\n0.702272 0.472494 0.770222 O\n0.222494 0.952272 0.270222 O\n0.682051 0.952272 0.729778 O\n0.702272 0.932051 0.229778 O\n0.047728 0.777506 0.729778 O\n0.527506 0.297728 0.229778 O\n0.067949 0.297728 0.770222 O\n0.047728 0.317949 0.270222 O\n0.272054 0.272054 0.000000 O\n0.022054 0.522054 0.500000 O\n0.477946 0.977946 0.500000 O\n0.727946 0.727946 0.000000 O\n",
"nsites": 64,
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"elements": [
"Gd",
"Si",
"S",
"O"
],
"chemical_system": "Gd-O-S-Si",
"density": 6.080629294564169,
"density_atomic": 0.06558311409133359,
"volume": 975.8609496778563,
"volume_molar": 9.1824562517927,
"formula_full": "Gd16 Si8 S12 O28",
"formula_reduced": "Gd4Si2S3O7",
"formula_anonymous": "A2B3C4D7",
"energy": -664.8230356500001,
"energy_per_atom": -10.387859932031251,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -639.55103565,
"band_gap": 1.1865999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:46.939000Z",
"spacegroup": 141
},
{
"id": "mp-777744",
"created_at": "2022-09-04T14:48:27.868535Z",
"structure_string": "Ba8 Y4 F28\n1.0\n13.228544 0.000000 0.000000\n0.000000 5.931840 0.000000\n0.000000 0.102163 8.923638\nBa Y F\n8 4 28\ndirect\n0.220342 0.734469 0.052633 Ba\n0.562518 0.737829 0.176600 Ba\n0.062518 0.262171 0.323400 Ba\n0.720342 0.265531 0.447367 Ba\n0.279658 0.734469 0.552633 Ba\n0.937482 0.737829 0.676600 Ba\n0.437482 0.262171 0.823400 Ba\n0.779658 0.265531 0.947367 Ba\n0.874361 0.779046 0.215782 Y\n0.374361 0.220954 0.284218 Y\n0.625639 0.779046 0.715782 Y\n0.125639 0.220954 0.784218 Y\n0.139858 0.294112 0.027280 F\n0.394395 0.008360 0.076209 F\n0.395203 0.478732 0.092130 F\n0.924704 0.118821 0.130992 F\n0.746558 0.519842 0.196604 F\n0.731713 0.991363 0.204816 F\n0.038549 0.700213 0.211841 F\n0.538549 0.299787 0.288159 F\n0.231713 0.008637 0.295184 F\n0.246558 0.480158 0.303396 F\n0.424704 0.881179 0.369008 F\n0.895203 0.521268 0.407870 F\n0.894395 0.991640 0.423791 F\n0.639858 0.705888 0.472720 F\n0.360142 0.294112 0.527280 F\n0.105605 0.008360 0.576209 F\n0.104797 0.478732 0.592130 F\n0.575296 0.118821 0.630992 F\n0.753442 0.519842 0.696604 F\n0.768287 0.991363 0.704816 F\n0.461451 0.700213 0.711841 F\n0.961451 0.299787 0.788159 F\n0.268287 0.008637 0.795184 F\n0.253442 0.480158 0.803396 F\n0.075296 0.881179 0.869008 F\n0.604797 0.521268 0.907870 F\n0.605605 0.991640 0.923791 F\n0.860142 0.705888 0.972720 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"Y",
"F"
],
"chemical_system": "Ba-F-Y",
"density": 4.710071449638392,
"density_atomic": 0.05712373196384743,
"volume": 700.2343618815954,
"volume_molar": 10.542274730599365,
"formula_full": "Ba8 Y4 F28",
"formula_reduced": "Ba2YF7",
"formula_anonymous": "AB2C7",
"energy": -266.32242334,
"energy_per_atom": -6.6580605835,
"energy_above_hull": null,
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"energy_uncorrected": -253.38642334,
"band_gap": 6.9627,
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"updated_at": "2021-11-28T01:39:46.934000Z",
"spacegroup": 14
},
{
"id": "mp-1212553",
"created_at": "2022-09-04T14:48:29.470328Z",
"structure_string": "H14 C4 S2 Br2 N8\n1.0\n5.485624 0.206218 0.337215\n-1.692221 7.257729 -0.540977\n0.670352 0.209402 10.506982\nH C S Br N\n14 4 2 2 8\ndirect\n0.946784 0.080332 0.311296 H\n0.053216 0.919668 0.688704 H\n0.287296 0.520318 0.610717 H\n0.712704 0.479682 0.389283 H\n0.248340 0.934760 0.276924 H\n0.751660 0.065240 0.723076 H\n0.148985 0.466351 0.119179 H\n0.851015 0.533649 0.880821 H\n0.564873 0.055817 0.871645 H\n0.435127 0.944183 0.128355 H\n0.701253 0.254521 0.432460 H\n0.298747 0.745479 0.567540 H\n0.039238 0.394850 0.778977 H\n0.960762 0.605150 0.221023 H\n0.223074 0.141995 0.161487 C\n0.776926 0.858005 0.838513 C\n0.057776 0.655458 0.728013 C\n0.942224 0.344542 0.271987 C\n0.332538 0.251450 0.025609 S\n0.667462 0.748550 0.974391 S\n0.255908 0.197712 0.622476 Br\n0.744092 0.802288 0.377524 Br\n0.026743 0.486127 0.198978 N\n0.973257 0.513873 0.801022 N\n0.236347 0.645421 0.631057 N\n0.763653 0.354579 0.368943 N\n0.033857 0.186430 0.251921 N\n0.966143 0.813570 0.748079 N\n0.689864 0.002432 0.807438 N\n0.310136 0.997568 0.192562 N\n",
"nsites": 30,
"nelements": 5,
"elements": [
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"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-S",
"density": 1.5712556167954335,
"density_atomic": 0.0712979632189245,
"volume": 420.76938310121534,
"volume_molar": 8.44644150844628,
"formula_full": "H14 C4 S2 Br2 N8",
"formula_reduced": "H7C2SBrN4",
"formula_anonymous": "ABC2D4E7",
"energy": -175.63911944,
"energy_per_atom": -5.854637314666666,
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"band_gap": 3.2492,
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"updated_at": "2021-11-28T01:39:46.926000Z",
"spacegroup": 2
},
{
"id": "mp-1041233",
"created_at": "2022-09-04T14:48:30.134060Z",
"structure_string": "Zn2 Sn6 P6 O26\n1.0\n6.600138 0.000000 0.000000\n0.000000 8.255306 0.000000\n0.000000 0.896869 11.035220\nZn Sn P O\n2 6 6 26\ndirect\n0.750000 0.411341 0.128508 Zn\n0.250000 0.588659 0.871492 Zn\n0.250000 0.655459 0.222626 Sn\n0.750000 0.344541 0.777374 Sn\n0.250000 0.214310 0.444794 Sn\n0.500000 0.000000 0.000000 Sn\n0.750000 0.785690 0.555206 Sn\n0.000000 0.000000 0.000000 Sn\n0.250000 0.788579 0.502457 P\n0.750000 0.211421 0.497543 P\n0.250000 0.275201 0.763461 P\n0.750000 0.724799 0.236539 P\n0.750000 0.653470 0.875566 P\n0.250000 0.346530 0.124434 P\n0.750000 0.599108 0.741843 O\n0.566999 0.241943 0.410217 O\n0.250000 0.211623 0.637342 O\n0.546190 0.740768 0.895683 O\n0.750000 0.341455 0.592822 O\n0.750000 0.135809 0.873800 O\n0.250000 0.658545 0.407178 O\n0.046190 0.259232 0.104317 O\n0.250000 0.958932 0.433044 O\n0.750000 0.041068 0.566956 O\n0.070416 0.397247 0.783967 O\n0.250000 0.864191 0.126200 O\n0.570416 0.602753 0.216033 O\n0.750000 0.481416 0.951860 O\n0.750000 0.788377 0.362658 O\n0.453810 0.259232 0.104317 O\n0.933001 0.241943 0.410217 O\n0.433001 0.758057 0.589783 O\n0.429584 0.397247 0.783967 O\n0.250000 0.400892 0.258157 O\n0.750000 0.869663 0.141194 O\n0.250000 0.130337 0.858806 O\n0.929584 0.602753 0.216033 O\n0.953810 0.740768 0.895683 O\n0.066999 0.758057 0.589783 O\n0.250000 0.518584 0.048140 O\n",
"nsites": 40,
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"elements": [
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"P",
"O"
],
"chemical_system": "O-P-Sn-Zn",
"density": 3.990443767018707,
"density_atomic": 0.06652621323571971,
"volume": 601.2667496685791,
"volume_molar": 9.052282502029668,
"formula_full": "Zn2 Sn6 P6 O26",
"formula_reduced": "ZnSn3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -275.92534385000005,
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"updated_at": "2021-11-28T01:39:46.913000Z",
"spacegroup": 11
},
{
"id": "mp-1221654",
"created_at": "2022-09-04T14:48:28.428986Z",
"structure_string": "Mn2 Fe2 B2\n1.0\n0.000000 3.577054 3.598857\n2.103217 0.000000 3.598857\n2.103217 3.577054 0.000000\nMn Fe B\n2 2 2\ndirect\n0.837122 0.162878 0.837122 Mn\n0.162878 0.837122 0.162878 Mn\n0.666719 0.666719 0.333281 Fe\n0.333281 0.333281 0.666719 Fe\n0.250000 0.250000 0.250000 B\n0.750000 0.750000 0.750000 B\n",
"nsites": 6,
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"elements": [
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"Fe",
"B"
],
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"density": 7.457396479220726,
"density_atomic": 0.11080186858620106,
"volume": 54.15071132426031,
"volume_molar": 5.435053430813693,
"formula_full": "Mn2 Fe2 B2",
"formula_reduced": "MnFeB",
"formula_anonymous": "ABC",
"energy": -50.4513273,
"energy_per_atom": -8.40855455,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -50.4513273,
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"updated_at": "2021-11-28T01:39:46.871000Z",
"spacegroup": 69
},
{
"id": "mp-1095855",
"created_at": "2022-09-04T14:48:30.220675Z",
"structure_string": "Li1 Zn1 Pt2\n1.0\n-4.795424 5.222010 7.383773\n4.795424 -5.222010 7.383773\n4.795424 5.222010 -7.383773\nLi Zn Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Zn\n0.000000 0.254448 0.254448 Pt\n0.000000 0.745552 0.745552 Pt\n",
"nsites": 4,
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"elements": [
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"Zn",
"Pt"
],
"chemical_system": "Li-Pt-Zn",
"density": 1.0384239518985285,
"density_atomic": 0.005408252400165612,
"volume": 739.6104515901499,
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"formula_full": "Li1 Zn1 Pt2",
"formula_reduced": "LiZnPt2",
"formula_anonymous": "ABC2",
"energy": -8.67842763,
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"energy_uncorrected": -8.67842763,
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"spacegroup": 71
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{
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{
"id": "mp-573947",
"created_at": "2022-09-04T14:48:30.099263Z",
"structure_string": "Cs4 Mn2 Se4\n1.0\n-3.420693 3.819557 7.234730\n3.420693 -3.819557 7.234730\n3.420693 3.819557 -7.234730\nCs Mn Se\n4 2 4\ndirect\n0.516390 0.852602 0.663788 Cs\n0.483610 0.147398 0.336212 Cs\n0.811185 0.647398 0.163788 Cs\n0.188815 0.352602 0.836212 Cs\n0.000000 0.250000 0.250000 Mn\n0.000000 0.750000 0.750000 Mn\n0.080782 0.903854 0.176928 Se\n0.726926 0.403854 0.323072 Se\n0.919218 0.096146 0.823072 Se\n0.273075 0.596146 0.676928 Se\n",
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{
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{
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"created_at": "2022-09-04T14:48:29.281542Z",
"structure_string": "Li14 Mn10 O24\n1.0\n0.120420 0.025112 6.502771\n10.590077 0.250109 -1.082251\n-0.614175 6.426106 0.792998\nLi Mn O\n14 10 24\ndirect\n0.833237 0.250165 0.166566 Li\n0.833460 0.749773 0.166844 Li\n0.070894 0.131328 0.404179 Li\n0.070447 0.630899 0.403841 Li\n0.596108 0.369177 0.929471 Li\n0.595868 0.868689 0.929174 Li\n0.741972 0.116527 0.745535 Li\n0.742326 0.616621 0.746640 Li\n0.412211 0.116566 0.075459 Li\n0.413291 0.616626 0.075687 Li\n0.253366 0.383361 0.257589 Li\n0.254549 0.883466 0.258072 Li\n0.924226 0.383348 0.586749 Li\n0.924574 0.883415 0.587825 Li\n0.998800 0.999965 0.001316 Mn\n0.999151 0.500006 0.000834 Mn\n0.667425 0.499998 0.332526 Mn\n0.668117 0.999991 0.331994 Mn\n0.502727 0.250521 0.496870 Mn\n0.503147 0.749524 0.497284 Mn\n0.163523 0.250582 0.836073 Mn\n0.163928 0.749467 0.836549 Mn\n0.333173 0.500085 0.666513 Mn\n0.333320 0.999911 0.666677 Mn\n0.451165 0.195777 0.784532 O\n0.452355 0.695722 0.785710 O\n0.214253 0.304326 0.547599 O\n0.215387 0.804266 0.548795 O\n0.949025 0.448663 0.282425 O\n0.949759 0.948959 0.282891 O\n0.717284 0.050921 0.050378 O\n0.717652 0.551348 0.051045 O\n0.112696 0.169400 0.096885 O\n0.113377 0.668963 0.097623 O\n0.763660 0.169476 0.445923 O\n0.764180 0.668971 0.446751 O\n0.902315 0.331020 0.886703 O\n0.903135 0.830527 0.887380 O\n0.553277 0.331011 0.235678 O\n0.554130 0.830572 0.236406 O\n0.617937 0.445262 0.614736 O\n0.618126 0.945375 0.614445 O\n0.281354 0.445270 0.951313 O\n0.281284 0.945335 0.951461 O\n0.385716 0.054619 0.381933 O\n0.385194 0.554821 0.381655 O\n0.048611 0.054573 0.718879 O\n0.048288 0.554814 0.718590 O\n",
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],
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{
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"structure_string": "Sr6 Ni2 Ir2 O12\n1.0\n6.734991 0.014705 -0.216964\n-0.224539 6.731264 -0.216964\n0.014192 0.014705 6.738470\nSr Ni Ir O\n6 2 2 12\ndirect\n0.749999 0.386374 0.113626 Sr\n0.613625 0.886374 0.250000 Sr\n0.113626 0.750000 0.386374 Sr\n0.250000 0.613626 0.886373 Sr\n0.886374 0.250001 0.613627 Sr\n0.386374 0.113626 0.750000 Sr\n0.750001 0.750000 0.750000 Ni\n0.250000 0.249999 0.250000 Ni\n0.500000 0.500000 0.499999 Ir\n0.000000 0.000000 0.000000 Ir\n0.787694 0.591144 0.464241 O\n0.591143 0.464240 0.787694 O\n0.464241 0.787693 0.591144 O\n0.035759 0.908857 0.712306 O\n0.908857 0.712307 0.035758 O\n0.712307 0.035759 0.908857 O\n0.212307 0.408857 0.535759 O\n0.408856 0.535759 0.212307 O\n0.535758 0.212306 0.408856 O\n0.964241 0.091143 0.287693 O\n0.287693 0.964241 0.091143 O\n0.091144 0.287694 0.964241 O\n",
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]
}