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{
"count": 146323,
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"results": [
{
"id": "mp-1078286",
"created_at": "2022-09-04T14:39:34.653030Z",
"structure_string": "Ce2 Mn2 As2 O2\n1.0\n4.052511 0.000000 0.000000\n0.000000 4.052511 0.000000\n0.000000 0.000000 8.945474\nCe Mn As O\n2 2 2 2\ndirect\n0.000000 0.500000 0.864350 Ce\n0.500000 0.000000 0.135650 Ce\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.307361 As\n0.500000 0.000000 0.692639 As\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 8,
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"elements": [
"Ce",
"Mn",
"As",
"O"
],
"chemical_system": "As-Ce-Mn-O",
"density": 6.464805565606248,
"density_atomic": 0.0544550579447466,
"volume": 146.91013657752939,
"volume_molar": 11.058919019258832,
"formula_full": "Ce2 Mn2 As2 O2",
"formula_reduced": "CeMnAsO",
"formula_anonymous": "ABCD",
"energy": -64.40644843999999,
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"updated_at": "2021-11-28T01:34:30.995000Z",
"spacegroup": 129
},
{
"id": "mp-1213189",
"created_at": "2022-09-04T14:41:28.237935Z",
"structure_string": "Cs2 Lu2 Mo4 O16\n1.0\n5.250219 5.399716 0.000000\n-5.250219 5.399716 0.000000\n0.000000 5.020723 5.847169\nCs Lu Mo O\n2 2 4 16\ndirect\n0.196165 0.803835 0.750000 Cs\n0.803835 0.196165 0.250000 Cs\n0.771378 0.228622 0.750000 Lu\n0.228622 0.771378 0.250000 Lu\n0.697876 0.692885 0.768057 Mo\n0.302124 0.307115 0.231943 Mo\n0.307115 0.302124 0.731943 Mo\n0.692885 0.697876 0.268057 Mo\n0.616297 0.758305 0.566834 O\n0.383703 0.241695 0.433166 O\n0.241695 0.383703 0.933166 O\n0.758305 0.616297 0.066834 O\n0.377763 0.063377 0.880815 O\n0.622237 0.936623 0.119185 O\n0.936623 0.622237 0.619185 O\n0.063377 0.377763 0.380815 O\n0.588068 0.368913 0.963337 O\n0.411932 0.631087 0.036663 O\n0.631087 0.411932 0.536663 O\n0.368913 0.588068 0.463337 O\n0.785844 0.951171 0.701503 O\n0.214156 0.048829 0.298497 O\n0.048829 0.214156 0.798497 O\n0.951171 0.785844 0.201503 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cs",
"Lu",
"Mo",
"O"
],
"chemical_system": "Cs-Lu-Mo-O",
"density": 6.288400739896761,
"density_atomic": 0.0723914476960548,
"volume": 331.5308750388198,
"volume_molar": 8.318856649040598,
"formula_full": "Cs2 Lu2 Mo4 O16",
"formula_reduced": "CsLu(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -193.22142034,
"energy_per_atom": -8.050892514166668,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -169.42142034,
"band_gap": 2.9075,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0053822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.140000Z",
"spacegroup": 15
},
{
"id": "mp-1234917",
"created_at": "2022-09-04T14:45:30.888924Z",
"structure_string": "Mg1 V1 Cr2 Fe3 P6 O24\n1.0\n8.748195 -0.163551 -0.099561\n4.489641 -7.521553 0.062960\n4.477000 -2.467245 -7.058746\nMg V Cr Fe P O\n1 1 2 3 6 24\ndirect\n0.256163 0.631839 0.245504 Mg\n0.572097 0.138647 0.141657 V\n0.000793 0.004104 0.993514 Cr\n0.504942 0.502213 0.507990 Cr\n0.055169 0.644883 0.654341 Fe\n0.453182 0.863552 0.844978 Fe\n0.932329 0.351951 0.355850 Fe\n0.240360 0.242954 0.548086 P\n0.249866 0.953148 0.253633 P\n0.236660 0.537343 0.960357 P\n0.735321 0.451246 0.059426 P\n0.749420 0.053311 0.749591 P\n0.779668 0.749935 0.433107 P\n0.064237 0.102546 0.328801 O\n0.060939 0.482835 0.098572 O\n0.069338 0.315384 0.494143 O\n0.210455 0.091683 0.748754 O\n0.431279 0.167747 0.395686 O\n0.259150 0.412379 0.547555 O\n0.219107 0.929078 0.101205 O\n0.278634 0.742683 0.398557 O\n0.531988 0.588822 0.054184 O\n0.267698 0.572903 0.753141 O\n0.780956 0.252887 0.055414 O\n0.562349 0.026333 0.829219 O\n0.430170 0.985372 0.191639 O\n0.197972 0.724605 0.986989 O\n0.725729 0.427424 0.253088 O\n0.419210 0.387182 0.002825 O\n0.729216 0.253441 0.598998 O\n0.788378 0.057409 0.907529 O\n0.755026 0.599555 0.414313 O\n0.614468 0.811396 0.600895 O\n0.791726 0.916286 0.237958 O\n0.978438 0.687589 0.443452 O\n0.890207 0.524461 0.883728 O\n0.927358 0.893000 0.675323 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"V",
"Cr",
"Fe",
"P",
"O"
],
"chemical_system": "Cr-Fe-Mg-O-P-V",
"density": 3.320755301312659,
"density_atomic": 0.08072513153829584,
"volume": 458.34549036872454,
"volume_molar": 7.460056918139686,
"formula_full": "Mg1 V1 Cr2 Fe3 P6 O24",
"formula_reduced": "MgVCr2Fe3(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -297.8879195100001,
"energy_per_atom": -8.051024851621623,
"energy_above_hull": null,
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"band_gap": 0.5914000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.763000Z",
"spacegroup": 1
},
{
"id": "mp-777686",
"created_at": "2022-09-04T14:47:22.571138Z",
"structure_string": "Li9 Mn3 W7 O28\n1.0\n6.076917 -6.072521 0.000000\n6.076917 6.072521 0.000000\n0.008790 0.000000 8.590946\nLi Mn W O\n9 3 7 28\ndirect\n0.903878 0.359772 0.643621 Li\n0.903878 0.643621 0.359772 Li\n0.643621 0.359772 0.903878 Li\n0.643621 0.903878 0.359772 Li\n0.354074 0.093145 0.354074 Li\n0.354074 0.354074 0.093145 Li\n0.359772 0.643621 0.903878 Li\n0.359772 0.903878 0.643621 Li\n0.093145 0.354074 0.354074 Li\n0.640456 0.094637 0.640456 Mn\n0.640456 0.640456 0.094637 Mn\n0.094637 0.640456 0.640456 Mn\n0.641143 0.358521 0.358521 W\n0.641961 0.641961 0.641961 W\n0.358521 0.358521 0.641143 W\n0.358521 0.641143 0.358521 W\n0.003289 0.003289 0.496568 W\n0.003289 0.496568 0.003289 W\n0.496568 0.003289 0.003289 W\n0.849809 0.382352 0.382352 O\n0.858433 0.612026 0.612026 O\n0.881177 0.127640 0.619476 O\n0.881177 0.619476 0.127640 O\n0.879882 0.379671 0.879882 O\n0.879882 0.879882 0.379671 O\n0.619476 0.127640 0.881177 O\n0.619476 0.881177 0.127640 O\n0.608223 0.385615 0.608223 O\n0.608223 0.608223 0.385615 O\n0.615345 0.146756 0.385231 O\n0.615345 0.385231 0.146756 O\n0.612026 0.612026 0.858433 O\n0.612026 0.858433 0.612026 O\n0.385231 0.146756 0.615345 O\n0.385231 0.615345 0.146756 O\n0.382352 0.382352 0.849809 O\n0.382352 0.849809 0.382352 O\n0.392459 0.392459 0.392459 O\n0.385615 0.608223 0.608223 O\n0.375339 0.123892 0.123892 O\n0.379671 0.879882 0.879882 O\n0.123892 0.123892 0.375339 O\n0.123892 0.375339 0.123892 O\n0.127640 0.619476 0.881177 O\n0.127640 0.881177 0.619476 O\n0.146756 0.385231 0.615345 O\n0.146756 0.615345 0.385231 O\n",
"nsites": 47,
"nelements": 4,
"elements": [
"Li",
"Mn",
"W",
"O"
],
"chemical_system": "Li-Mn-O-W",
"density": 5.138746287946455,
"density_atomic": 0.0741266789294726,
"volume": 634.0497197334023,
"volume_molar": 8.124120555474677,
"formula_full": "Li9 Mn3 W7 O28",
"formula_reduced": "Li9Mn3(WO4)7",
"formula_anonymous": "A3B7C9D28",
"energy": -378.4017887,
"energy_per_atom": -8.051101887234042,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -323.0957887,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.103000Z",
"spacegroup": 160
},
{
"id": "mp-1080220",
"created_at": "2022-09-04T14:42:18.952697Z",
"structure_string": "Mn24 H2 O48\n1.0\n5.914342 0.000000 0.000000\n0.000000 9.141166 0.000000\n0.000000 8.630821 14.002926\nMn H O\n24 2 48\ndirect\n0.874849 0.001119 0.501108 Mn\n0.876389 0.499395 0.500515 Mn\n0.375086 0.000018 0.499796 Mn\n0.373471 0.499912 0.501124 Mn\n0.874969 0.602934 0.158674 Mn\n0.874607 0.100836 0.159630 Mn\n0.374891 0.599251 0.157917 Mn\n0.374988 0.106891 0.155057 Mn\n0.880086 0.898019 0.843655 Mn\n0.874821 0.397578 0.842188 Mn\n0.370330 0.897043 0.844012 Mn\n0.375054 0.397792 0.842085 Mn\n0.624914 0.000018 0.999796 Mn\n0.626529 0.499912 0.001124 Mn\n0.125151 0.001119 0.001108 Mn\n0.123611 0.499395 0.000515 Mn\n0.625012 0.106891 0.655057 Mn\n0.625109 0.599251 0.657917 Mn\n0.125393 0.100836 0.659630 Mn\n0.125031 0.602934 0.658674 Mn\n0.624946 0.397792 0.342085 Mn\n0.629670 0.897043 0.344012 Mn\n0.125179 0.397578 0.342188 Mn\n0.119914 0.898019 0.343655 Mn\n0.374920 0.761177 0.266424 H\n0.625080 0.761177 0.766424 H\n0.876715 0.656128 0.938630 O\n0.874132 0.156381 0.938007 O\n0.374046 0.655312 0.939271 O\n0.375745 0.156371 0.938425 O\n0.874693 0.844439 0.062289 O\n0.874188 0.343225 0.061939 O\n0.375172 0.843397 0.062441 O\n0.375040 0.343628 0.062205 O\n0.125868 0.156381 0.438007 O\n0.123285 0.656128 0.438630 O\n0.624255 0.156371 0.438425 O\n0.625954 0.655312 0.439271 O\n0.624960 0.343628 0.562205 O\n0.624828 0.843397 0.562441 O\n0.125812 0.343225 0.561939 O\n0.125307 0.844439 0.562289 O\n0.125385 0.948595 0.899199 O\n0.124900 0.447999 0.898736 O\n0.625057 0.946417 0.898506 O\n0.625031 0.454023 0.896437 O\n0.123140 0.550510 0.102382 O\n0.125090 0.053499 0.102043 O\n0.626858 0.551413 0.102227 O\n0.624448 0.052296 0.101334 O\n0.875100 0.447999 0.398736 O\n0.874615 0.948595 0.399199 O\n0.374969 0.454023 0.396437 O\n0.374943 0.946417 0.398506 O\n0.874910 0.053499 0.602043 O\n0.876860 0.550510 0.602382 O\n0.375552 0.052296 0.601334 O\n0.373142 0.551413 0.602227 O\n0.125055 0.869765 0.774014 O\n0.125149 0.372377 0.772774 O\n0.624820 0.862402 0.772423 O\n0.624932 0.369960 0.773123 O\n0.129122 0.629422 0.227871 O\n0.127014 0.126780 0.227981 O\n0.620664 0.629316 0.227986 O\n0.622973 0.125677 0.228477 O\n0.874851 0.372377 0.272774 O\n0.874945 0.869765 0.274014 O\n0.375068 0.369960 0.273123 O\n0.375180 0.862402 0.272423 O\n0.872986 0.126780 0.727981 O\n0.870878 0.629422 0.727871 O\n0.377027 0.125677 0.728477 O\n0.379336 0.629316 0.727986 O\n",
"nsites": 74,
"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "H-Mn-O",
"density": 4.580963028493575,
"density_atomic": 0.09774732837833987,
"volume": 757.0539392501482,
"volume_molar": 6.16092619604984,
"formula_full": "Mn24 H2 O48",
"formula_reduced": "Mn12HO24",
"formula_anonymous": "AB12C24",
"energy": -595.7816651,
"energy_per_atom": -8.051103582432432,
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"updated_at": "2021-11-28T01:35:44.968000Z",
"spacegroup": 7
},
{
"id": "mp-753035",
"created_at": "2022-09-04T14:40:14.865196Z",
"structure_string": "Li6 Ti4 Mn6 O20\n1.0\n5.237975 0.126430 0.208317\n-1.894789 9.977530 -0.494724\n-1.289827 -3.022013 7.428680\nLi Ti Mn O\n6 4 6 20\ndirect\n0.500006 0.250010 0.500012 Li\n0.499999 0.750011 0.500004 Li\n0.231595 0.454293 0.399946 Li\n0.231564 0.954289 0.399879 Li\n0.768425 0.045753 0.600114 Li\n0.768431 0.545740 0.600070 Li\n0.120366 0.356267 0.682814 Ti\n0.120386 0.856313 0.682833 Ti\n0.879623 0.143715 0.317144 Ti\n0.879577 0.643741 0.317180 Ti\n0.000230 0.749915 0.000016 Mn\n0.687694 0.942699 0.895081 Mn\n0.312281 0.557233 0.104922 Mn\n0.999905 0.249997 0.000036 Mn\n0.687626 0.442765 0.895057 Mn\n0.312422 0.057245 0.104948 Mn\n0.004675 0.041679 0.846850 O\n0.004739 0.541667 0.846838 O\n0.995236 0.458322 0.153160 O\n0.995326 0.958296 0.153114 O\n0.340141 0.366617 0.927992 O\n0.340194 0.866587 0.927964 O\n0.659806 0.133387 0.071990 O\n0.659800 0.633397 0.072012 O\n0.119665 0.156964 0.524731 O\n0.119724 0.656994 0.524728 O\n0.880252 0.343026 0.475268 O\n0.880290 0.843052 0.475249 O\n0.188709 0.235415 0.214480 O\n0.188836 0.735431 0.214513 O\n0.811199 0.264585 0.785546 O\n0.811345 0.764552 0.785553 O\n0.432337 0.436400 0.647358 O\n0.432367 0.936404 0.647380 O\n0.567590 0.063616 0.352585 O\n0.567636 0.563620 0.352633 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.7960439249831928,
"density_atomic": 0.09323019938927678,
"volume": 386.140974017274,
"volume_molar": 6.4594313853764636,
"formula_full": "Li6 Ti4 Mn6 O20",
"formula_reduced": "Li3Ti2Mn3O10",
"formula_anonymous": "A2B3C3D10",
"energy": -289.84078543,
"energy_per_atom": -8.05113292861111,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:46.505000Z",
"spacegroup": 2
},
{
"id": "mp-560410",
"created_at": "2022-09-04T14:46:52.239652Z",
"structure_string": "Sr4 U2 Ni2 O12\n1.0\n5.835605 0.000000 0.000000\n0.000000 5.838335 0.000000\n0.000000 5.780899 8.216725\nSr U Ni O\n4 2 2 12\ndirect\n0.473189 0.738589 0.752490 Sr\n0.026811 0.738589 0.252490 Sr\n0.526811 0.261411 0.247510 Sr\n0.973189 0.261411 0.747510 Sr\n0.500000 0.000000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.485478 0.827872 0.248061 O\n0.778476 0.314973 0.461034 O\n0.724612 0.736950 0.541456 O\n0.775388 0.736950 0.041456 O\n0.278476 0.685027 0.038966 O\n0.721524 0.314973 0.961034 O\n0.514522 0.172128 0.751939 O\n0.014522 0.827872 0.748061 O\n0.275388 0.263050 0.458544 O\n0.221524 0.685027 0.538966 O\n0.224612 0.263050 0.958544 O\n0.985478 0.172128 0.251939 O\n",
"nsites": 20,
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"elements": [
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"U",
"Ni",
"O"
],
"chemical_system": "Ni-O-Sr-U",
"density": 6.737863468597745,
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"volume": 279.9456031028831,
"volume_molar": 8.429359135143276,
"formula_full": "Sr4 U2 Ni2 O12",
"formula_reduced": "Sr2UNiO6",
"formula_anonymous": "ABC2D6",
"energy": -161.02332232999998,
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"updated_at": "2021-11-28T01:37:43.607000Z",
"spacegroup": 14
},
{
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{
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{
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"created_at": "2022-09-04T14:42:58.001193Z",
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{
"id": "mp-1013843",
"created_at": "2022-09-04T14:39:25.990457Z",
"structure_string": "Na4 Mo8 P8 O36\n1.0\n6.704542 0.000000 0.000000\n0.000000 7.933319 0.000000\n0.000000 0.000000 14.607018\nNa Mo P O\n4 8 8 36\ndirect\n0.750000 0.873547 0.775340 Na\n0.750000 0.626453 0.275340 Na\n0.250000 0.373547 0.724660 Na\n0.250000 0.126453 0.224660 Na\n0.750000 0.354083 0.881897 Mo\n0.250000 0.645917 0.118103 Mo\n0.250000 0.854083 0.618103 Mo\n0.750000 0.145917 0.381897 Mo\n0.500000 0.000000 0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.250000 0.349287 0.937157 P\n0.750000 0.650713 0.062843 P\n0.750000 0.849287 0.562843 P\n0.250000 0.150713 0.437157 P\n0.750000 0.396281 0.694153 P\n0.750000 0.103719 0.194153 P\n0.250000 0.896281 0.805847 P\n0.250000 0.603719 0.305847 P\n0.058631 0.593689 0.364733 O\n0.558631 0.406311 0.635267 O\n0.941369 0.093689 0.135267 O\n0.441369 0.906311 0.864733 O\n0.941369 0.406311 0.635267 O\n0.441369 0.593689 0.364733 O\n0.058631 0.906311 0.864733 O\n0.558631 0.093689 0.135267 O\n0.250000 0.328058 0.486704 O\n0.750000 0.671942 0.513296 O\n0.750000 0.828058 0.013296 O\n0.250000 0.171942 0.986704 O\n0.750000 0.142125 0.949324 O\n0.250000 0.857875 0.050676 O\n0.250000 0.642125 0.550676 O\n0.750000 0.357875 0.449324 O\n0.750000 0.231195 0.753508 O\n0.250000 0.768805 0.246492 O\n0.250000 0.731195 0.746492 O\n0.750000 0.268805 0.253508 O\n0.433596 0.139033 0.375055 O\n0.933596 0.860967 0.624945 O\n0.566404 0.639033 0.124945 O\n0.066404 0.360967 0.875055 O\n0.566404 0.860967 0.624945 O\n0.066404 0.139033 0.375055 O\n0.433596 0.360967 0.875055 O\n0.933596 0.639033 0.124945 O\n0.750000 0.518637 0.986457 O\n0.250000 0.033748 0.728286 O\n0.250000 0.466252 0.228286 O\n0.750000 0.533748 0.771714 O\n0.750000 0.981363 0.486457 O\n0.250000 0.018637 0.513543 O\n0.250000 0.481363 0.013543 O\n0.750000 0.966252 0.271714 O\n",
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{
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"structure_string": "Li6 Mn8 B8 O24\n1.0\n5.238878 0.000000 0.000000\n0.252036 7.916282 0.000000\n0.600059 2.073694 12.173028\nLi Mn B O\n6 8 8 24\ndirect\n0.087818 0.847587 0.484065 Li\n0.089447 0.845937 0.982067 Li\n0.912182 0.152413 0.515935 Li\n0.573650 0.366724 0.238947 Li\n0.426350 0.633276 0.761053 Li\n0.910553 0.154063 0.017933 Li\n0.601095 0.005506 0.370366 Mn\n0.097552 0.489844 0.624348 Mn\n0.902448 0.510156 0.375652 Mn\n0.398905 0.994494 0.629634 Mn\n0.595985 0.007134 0.870294 Mn\n0.103615 0.505355 0.123298 Mn\n0.896385 0.494645 0.876702 Mn\n0.404015 0.992866 0.129706 Mn\n0.903274 0.827461 0.704753 B\n0.597260 0.672846 0.544020 B\n0.900130 0.834226 0.198263 B\n0.402740 0.327154 0.455980 B\n0.599249 0.663061 0.040930 B\n0.096726 0.172539 0.295247 B\n0.400751 0.336939 0.959070 B\n0.099870 0.165774 0.801737 B\n0.009126 0.950653 0.623465 O\n0.042872 0.681417 0.748279 O\n0.647831 0.845890 0.740842 O\n0.467694 0.829991 0.504474 O\n0.481071 0.552980 0.619106 O\n0.015706 0.953531 0.118356 O\n0.855276 0.654709 0.508493 O\n0.011534 0.673101 0.231055 O\n0.660562 0.871592 0.243655 O\n0.144724 0.345291 0.491507 O\n0.518929 0.447020 0.380894 O\n0.468568 0.817692 0.005275 O\n0.532306 0.170009 0.495526 O\n0.491621 0.532874 0.113294 O\n0.858856 0.645887 0.003704 O\n0.352169 0.154110 0.259158 O\n0.957128 0.318583 0.251721 O\n0.141144 0.354113 0.996296 O\n0.990874 0.049347 0.376535 O\n0.508379 0.467126 0.886706 O\n0.531432 0.182308 0.994725 O\n0.339438 0.128408 0.756345 O\n0.988466 0.326899 0.768945 O\n0.984294 0.046469 0.881644 O\n",
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}
]
}