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{
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"results": [
{
"id": "mp-1209539",
"created_at": "2022-09-04T14:40:09.946498Z",
"structure_string": "Rb12 Ir4 Cl24 O4\n1.0\n7.078315 0.000000 0.000000\n0.000000 12.455260 0.000000\n0.000000 0.000000 14.504047\nRb Ir Cl O\n12 4 24 4\ndirect\n0.250000 0.888844 0.537230 Rb\n0.750000 0.111156 0.462770 Rb\n0.750000 0.611156 0.037230 Rb\n0.250000 0.388844 0.962770 Rb\n0.250000 0.557774 0.641893 Rb\n0.750000 0.442226 0.358107 Rb\n0.750000 0.942226 0.141893 Rb\n0.250000 0.057774 0.858107 Rb\n0.250000 0.671753 0.273782 Rb\n0.750000 0.328247 0.726218 Rb\n0.750000 0.828247 0.773782 Rb\n0.250000 0.171753 0.226218 Rb\n0.250000 0.724033 0.903943 Ir\n0.750000 0.275967 0.096057 Ir\n0.750000 0.775967 0.403943 Ir\n0.250000 0.224033 0.596057 Ir\n0.016467 0.605276 0.847540 Cl\n0.983533 0.394724 0.152460 Cl\n0.983533 0.894724 0.347540 Cl\n0.516467 0.394724 0.152460 Cl\n0.016467 0.105276 0.652460 Cl\n0.483533 0.605276 0.847540 Cl\n0.483533 0.105276 0.652460 Cl\n0.516467 0.894724 0.347540 Cl\n0.250000 0.633893 0.047254 Cl\n0.750000 0.366107 0.952746 Cl\n0.750000 0.866107 0.547254 Cl\n0.250000 0.133893 0.452746 Cl\n0.016761 0.842405 0.961575 Cl\n0.983239 0.157595 0.038425 Cl\n0.983239 0.657595 0.461575 Cl\n0.516761 0.157595 0.038425 Cl\n0.016761 0.342405 0.538425 Cl\n0.483239 0.842405 0.961575 Cl\n0.483239 0.342405 0.538425 Cl\n0.516761 0.657595 0.461575 Cl\n0.250000 0.814431 0.759029 Cl\n0.750000 0.185569 0.240971 Cl\n0.750000 0.685569 0.259029 Cl\n0.250000 0.314431 0.740971 Cl\n0.250000 0.934542 0.164582 O\n0.750000 0.065458 0.835418 O\n0.750000 0.565458 0.664582 O\n0.250000 0.434542 0.335418 O\n",
"nsites": 44,
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"elements": [
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"Ir",
"Cl",
"O"
],
"chemical_system": "Cl-Ir-O-Rb",
"density": 3.5183781886489336,
"density_atomic": 0.03440969273663433,
"volume": 1278.709471100721,
"volume_molar": 17.501291877531123,
"formula_full": "Rb12 Ir4 Cl24 O4",
"formula_reduced": "Rb3IrCl6O",
"formula_anonymous": "ABC3D6",
"energy": -175.16791461,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:57.057000Z",
"spacegroup": 62
},
{
"id": "mp-1064840",
"created_at": "2022-09-04T14:40:09.947621Z",
"structure_string": "Bi2 S2\n1.0\n2.804516 2.847108 0.000000\n-2.804516 2.847108 0.000000\n0.000000 1.658287 10.925230\nBi S\n2 2\ndirect\n0.810825 0.810825 0.342709 Bi\n0.189175 0.189175 0.657291 Bi\n0.266391 0.266391 0.385595 S\n0.733609 0.733609 0.614405 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Bi",
"S"
],
"chemical_system": "Bi-S",
"density": 4.588338956019509,
"density_atomic": 0.022926488584548665,
"volume": 174.47067767262908,
"volume_molar": 26.267174485929036,
"formula_full": "Bi2 S2",
"formula_reduced": "BiS",
"formula_anonymous": "AB",
"energy": -17.02368543,
"energy_per_atom": -4.2559213575,
"energy_above_hull": null,
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"energy_uncorrected": -16.01768543,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:45.812000Z",
"spacegroup": 12
},
{
"id": "mp-779902",
"created_at": "2022-09-04T14:40:09.956047Z",
"structure_string": "Li6 V4 P8 H4 O32\n1.0\n7.885492 0.000000 0.000000\n-0.006266 8.076768 0.000000\n-3.657441 -0.011795 9.054863\nLi V P H O\n6 4 8 4 32\ndirect\n0.346879 0.630574 0.724731 Li\n0.653429 0.369918 0.771560 Li\n0.851888 0.865571 0.729070 Li\n0.155353 0.133043 0.275665 Li\n0.354697 0.636924 0.222958 Li\n0.844930 0.869623 0.226970 Li\n0.002571 0.495288 0.752052 V\n0.489947 0.001926 0.749343 V\n0.997856 0.499822 0.250883 V\n0.501697 0.006329 0.250080 V\n0.232582 0.851932 0.931626 P\n0.732462 0.655226 0.933003 P\n0.268525 0.344999 0.566270 P\n0.231422 0.847581 0.431149 P\n0.760095 0.149554 0.568702 P\n0.739917 0.651056 0.432516 P\n0.263626 0.353338 0.067289 P\n0.765063 0.159607 0.064056 P\n0.488643 0.501158 0.006919 H\n0.516795 0.505212 0.488358 H\n0.982444 0.007786 0.514537 H\n0.995007 0.008923 0.003670 H\n0.053343 0.942025 0.909081 O\n0.140019 0.331040 0.905061 O\n0.191145 0.685034 0.850204 O\n0.351808 0.952910 0.860050 O\n0.553737 0.559091 0.905618 O\n0.644150 0.177141 0.897739 O\n0.686148 0.826128 0.855236 O\n0.840242 0.550993 0.859850 O\n0.162184 0.445966 0.642522 O\n0.317941 0.169877 0.632984 O\n0.350853 0.826340 0.599293 O\n0.445430 0.444047 0.593346 O\n0.654108 0.043400 0.647121 O\n0.807901 0.316503 0.647158 O\n0.052750 0.942330 0.402790 O\n0.144819 0.327086 0.398744 O\n0.851876 0.671479 0.598874 O\n0.937466 0.044406 0.597534 O\n0.189982 0.675047 0.355210 O\n0.341048 0.951346 0.359262 O\n0.556353 0.557232 0.404667 O\n0.643388 0.168475 0.404942 O\n0.689598 0.815457 0.349752 O\n0.856640 0.550129 0.362596 O\n0.157383 0.459934 0.146896 O\n0.310872 0.187535 0.147691 O\n0.354440 0.831360 0.097104 O\n0.437814 0.459154 0.091223 O\n0.665105 0.054466 0.141608 O\n0.821579 0.330609 0.135281 O\n0.852245 0.676306 0.100608 O\n0.945665 0.059412 0.090384 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.905924715467196,
"density_atomic": 0.09363656474187346,
"volume": 576.6977905357913,
"volume_molar": 6.431398649236169,
"formula_full": "Li6 V4 P8 H4 O32",
"formula_reduced": "Li3V2P4(HO8)2",
"formula_anonymous": "A2B2C3D4E16",
"energy": -399.84132582,
"energy_per_atom": -7.404468996666667,
"energy_above_hull": null,
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"energy_uncorrected": -371.05732582,
"band_gap": 0.8773999999999997,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.286000Z",
"spacegroup": 1
},
{
"id": "mp-1111122",
"created_at": "2022-09-04T14:40:09.956513Z",
"structure_string": "K2 Y1 Tl1 F6\n1.0\n0.000000 4.823902 4.823902\n4.823902 0.000000 4.823902\n4.823902 4.823902 0.000000\nK Y Tl F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Tl\n0.773979 0.226021 0.226021 F\n0.226021 0.226021 0.773979 F\n0.226021 0.773979 0.773979 F\n0.226021 0.773979 0.226021 F\n0.773979 0.226021 0.773979 F\n0.773979 0.773979 0.226021 F\n",
"nsites": 10,
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"elements": [
"K",
"Y",
"Tl",
"F"
],
"chemical_system": "F-K-Tl-Y",
"density": 3.590803081572996,
"density_atomic": 0.04454249863959594,
"volume": 224.50469339208837,
"volume_molar": 13.51998864887798,
"formula_full": "K2 Y1 Tl1 F6",
"formula_reduced": "K2YTlF6",
"formula_anonymous": "ABC2D6",
"energy": -55.41748546,
"energy_per_atom": -5.541748546,
"energy_above_hull": null,
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"total_magnetization": 7.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.513000Z",
"spacegroup": 225
},
{
"id": "mp-1174792",
"created_at": "2022-09-04T14:40:09.958010Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.450459 6.429664 0.000000\n-1.450459 6.429664 0.000000\n0.000000 5.252042 13.485025\nLi Mn Co O\n8 2 4 14\ndirect\n0.279552 0.279552 0.074124 Li\n0.862403 0.862403 0.211320 Li\n0.431100 0.431100 0.353405 Li\n0.710451 0.710451 0.935053 Li\n0.145123 0.145123 0.784587 Li\n0.999968 0.999968 0.496934 Li\n0.568449 0.568449 0.648611 Li\n0.573563 0.573563 0.139641 Li\n0.004615 0.004615 0.003553 Mn\n0.714630 0.714630 0.426633 Mn\n0.132512 0.132512 0.275434 Co\n0.285213 0.285213 0.574220 Co\n0.857268 0.857268 0.714177 Co\n0.427649 0.427649 0.858491 Co\n0.436328 0.436328 0.093791 O\n0.003700 0.003700 0.254851 O\n0.586998 0.586998 0.388635 O\n0.870069 0.870069 0.958255 O\n0.293999 0.293999 0.815507 O\n0.151776 0.151776 0.522799 O\n0.718020 0.718020 0.675792 O\n0.132395 0.132395 0.031557 O\n0.712709 0.712709 0.187321 O\n0.278026 0.278026 0.334941 O\n0.561917 0.561917 0.904110 O\n0.993632 0.993632 0.757006 O\n0.844279 0.844279 0.468629 O\n0.423657 0.423657 0.610624 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.127080012801425,
"density_atomic": 0.11132239580400631,
"volume": 251.5217158036795,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -177.71377021,
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"spacegroup": 8
},
{
"id": "mp-1100640",
"created_at": "2022-09-04T14:40:09.961243Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.444469 7.659283 0.000000\n-1.444469 7.659283 0.000000\n0.000000 0.565911 13.056447\nLi Mn Co O\n9 2 5 16\ndirect\n0.437482 0.437482 0.195963 Li\n0.311538 0.311538 0.558619 Li\n0.192469 0.192469 0.938717 Li\n0.064219 0.064219 0.328129 Li\n0.940207 0.940207 0.666932 Li\n0.810382 0.810382 0.070560 Li\n0.686378 0.686378 0.435322 Li\n0.558057 0.558057 0.805726 Li\n0.499456 0.499456 0.499086 Li\n0.000359 0.000359 0.000229 Mn\n0.747242 0.747242 0.749111 Mn\n0.880894 0.880894 0.388634 Co\n0.627920 0.627920 0.128495 Co\n0.375148 0.375148 0.872557 Co\n0.253305 0.253305 0.251444 Co\n0.115775 0.115775 0.610428 Co\n0.416185 0.416185 0.025796 O\n0.289749 0.289749 0.398182 O\n0.165892 0.165892 0.779346 O\n0.033199 0.033199 0.142133 O\n0.902049 0.902049 0.523495 O\n0.781707 0.781707 0.893354 O\n0.660311 0.660311 0.276342 O\n0.535389 0.535389 0.656916 O\n0.460775 0.460775 0.346439 O\n0.332387 0.332387 0.722857 O\n0.216602 0.216602 0.095959 O\n0.099231 0.099231 0.476235 O\n0.969232 0.969232 0.857787 O\n0.839405 0.839405 0.221047 O\n0.713391 0.713391 0.610292 O\n0.583665 0.583665 0.973869 O\n",
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"elements": [
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"formula_full": "Li9 Mn2 Co5 O16",
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},
{
"id": "mp-1173098",
"created_at": "2022-09-04T14:40:09.963525Z",
"structure_string": "Ba6 Ti2 Nb10 Si8 O51\n1.0\n7.883102 9.091290 0.000000\n-7.883102 9.091290 0.000000\n0.000000 4.547252 7.907082\nBa Ti Nb Si O\n6 2 10 8 51\ndirect\n0.946067 0.946067 0.000129 Ba\n0.550083 0.550083 0.405884 Ba\n0.752948 0.752948 0.589642 Ba\n0.447184 0.447184 0.999688 Ba\n0.047718 0.047718 0.409801 Ba\n0.252474 0.252474 0.595311 Ba\n0.480445 0.770836 0.999889 Ti\n0.770836 0.480445 0.999889 Ti\n0.874011 0.618702 0.235730 Nb\n0.618702 0.874011 0.235730 Nb\n0.242485 0.499806 0.759642 Nb\n0.007479 0.255376 0.000235 Nb\n0.255376 0.007479 0.000235 Nb\n0.379552 0.122178 0.240569 Nb\n0.122178 0.379552 0.240569 Nb\n0.736252 0.991641 0.764308 Nb\n0.991641 0.736252 0.764308 Nb\n0.499806 0.242485 0.759642 Nb\n0.276229 0.568038 0.326134 Si\n0.438980 0.730910 0.673621 Si\n0.768117 0.064690 0.331301 Si\n0.064690 0.768117 0.331301 Si\n0.934034 0.230505 0.668906 Si\n0.230505 0.934034 0.668906 Si\n0.568038 0.276229 0.326134 Si\n0.730910 0.438980 0.673621 Si\n0.406542 0.616793 0.175114 O\n0.972542 0.704937 0.000429 O\n0.788585 0.533775 0.168555 O\n0.533775 0.788585 0.168555 O\n0.704937 0.972542 0.000429 O\n0.299534 0.514247 0.505950 O\n0.749268 0.749268 0.231521 O\n0.353479 0.859766 0.999834 O\n0.137715 0.137715 0.999522 O\n0.950252 0.731951 0.304483 O\n0.765426 0.550877 0.492936 O\n0.731951 0.950252 0.304483 O\n0.550877 0.765426 0.492936 O\n0.898595 0.113302 0.182696 O\n0.388038 0.602129 0.701745 O\n0.113302 0.898595 0.182696 O\n0.171787 0.669598 0.326730 O\n0.028557 0.294953 0.176291 O\n0.472091 0.204629 0.999650 O\n0.294953 0.028557 0.176291 O\n0.204629 0.472091 0.999650 O\n0.010948 0.792420 0.510620 O\n0.493831 0.704581 0.824600 O\n0.792420 0.010948 0.510620 O\n0.249733 0.249733 0.230937 O\n0.498094 0.998236 0.280694 O\n0.872738 0.617483 0.833128 O\n0.617483 0.872738 0.833128 O\n0.138696 0.638308 0.719348 O\n0.859766 0.353479 0.999834 O\n0.865140 0.865140 0.769435 O\n0.452775 0.238809 0.299692 O\n0.267954 0.049374 0.490421 O\n0.049374 0.267954 0.490421 O\n0.238809 0.452775 0.299692 O\n0.102918 0.884780 0.694107 O\n0.884780 0.102918 0.694107 O\n0.616793 0.406542 0.175114 O\n0.335145 0.832980 0.673209 O\n0.669598 0.171787 0.326730 O\n0.514247 0.299534 0.505950 O\n0.204478 0.990157 0.817399 O\n0.990157 0.204478 0.817399 O\n0.998236 0.498094 0.280694 O\n0.383112 0.117226 0.821992 O\n0.117226 0.383112 0.821992 O\n0.638308 0.138696 0.719348 O\n0.364978 0.364978 0.768216 O\n0.602129 0.388038 0.701745 O\n0.832980 0.335145 0.673209 O\n0.704581 0.493831 0.824600 O\n",
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"formula_full": "Ba6 Ti2 Nb10 Si8 O51",
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},
{
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"structure_string": "Li7 Mn4 Co1 O12\n1.0\n1.432358 2.689079 0.000000\n-1.432358 2.689079 0.000000\n0.000000 2.006064 29.701748\nLi Mn Co O\n7 4 1 12\ndirect\n0.666910 0.666910 0.082773 Li\n0.000132 0.000132 0.249893 Li\n0.333151 0.333151 0.416935 Li\n0.673121 0.673121 0.588392 Li\n0.990995 0.990995 0.747976 Li\n0.333616 0.333616 0.914037 Li\n0.332689 0.332689 0.667123 Li\n0.998344 0.998344 0.999361 Mn\n0.003288 0.003288 0.500036 Mn\n0.333199 0.333199 0.166576 Mn\n0.666575 0.666575 0.333403 Mn\n0.666014 0.666014 0.833076 Co\n0.356652 0.356652 0.037894 O\n0.689659 0.689659 0.205104 O\n0.023016 0.023016 0.371639 O\n0.347784 0.347784 0.535905 O\n0.671022 0.671022 0.709783 O\n0.990166 0.990166 0.871735 O\n0.977051 0.977051 0.128332 O\n0.310684 0.310684 0.294776 O\n0.649189 0.649189 0.461581 O\n0.996013 0.996013 0.624929 O\n0.347293 0.347293 0.797383 O\n0.643437 0.643437 0.961357 O\n",
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"formula_full": "Li7 Mn4 Co1 O12",
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{
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},
{
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"structure_string": "Fe8 O10 F6\n1.0\n4.723752 0.000000 0.000000\n0.000000 6.092902 0.000000\n0.000000 3.039312 9.438895\nFe O F\n8 10 6\ndirect\n0.449100 0.678497 0.385761 Fe\n0.525144 0.438136 0.866454 Fe\n0.505536 0.940442 0.877106 Fe\n0.517489 0.200034 0.352544 Fe\n0.017489 0.799966 0.647456 Fe\n0.025144 0.561864 0.133546 Fe\n0.949100 0.321503 0.614239 Fe\n0.005536 0.059558 0.122894 Fe\n0.824513 0.268421 0.211075 O\n0.803421 0.514266 0.724095 O\n0.804131 0.015666 0.722916 O\n0.698672 0.141053 0.969079 O\n0.672199 0.391248 0.464741 O\n0.324513 0.731579 0.788925 O\n0.303421 0.485734 0.275905 O\n0.304131 0.984334 0.277084 O\n0.198672 0.858947 0.030921 O\n0.172199 0.608752 0.535259 O\n0.797506 0.762206 0.226333 F\n0.689143 0.891917 0.471844 F\n0.713145 0.634792 0.980713 F\n0.297506 0.237794 0.773667 F\n0.213145 0.365208 0.019287 F\n0.189143 0.108083 0.528156 F\n",
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"formula_full": "Fe8 O10 F6",
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{
"id": "mp-1096349",
"created_at": "2022-09-04T14:40:09.976236Z",
"structure_string": "Mn1 Tl1 Pd2\n1.0\n-5.037488 5.849422 8.270153\n5.037488 -5.849422 8.270153\n5.037488 5.849422 -8.270153\nMn Tl Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Tl\n0.000000 0.237690 0.237690 Pd\n0.000000 0.762310 0.762310 Pd\n",
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{
"id": "mp-24465",
"created_at": "2022-09-04T14:40:09.990018Z",
"structure_string": "Ga4 P12 H8 O40\n1.0\n8.815753 0.000000 0.000000\n0.000000 7.445963 0.000000\n0.000000 4.844719 11.540143\nGa P H O\n4 12 8 40\ndirect\n0.933471 0.250456 0.205459 Ga\n0.433471 0.749544 0.294541 Ga\n0.066529 0.749544 0.794541 Ga\n0.566529 0.250456 0.705459 Ga\n0.881352 0.702529 0.024503 P\n0.381352 0.297471 0.475497 P\n0.118648 0.297471 0.975497 P\n0.618648 0.702529 0.524503 P\n0.112726 0.641242 0.207783 P\n0.612726 0.358758 0.292217 P\n0.887274 0.358758 0.792217 P\n0.387274 0.641242 0.707783 P\n0.110806 0.857753 0.362416 P\n0.610806 0.142247 0.137584 P\n0.889194 0.142247 0.637584 P\n0.389194 0.857753 0.862416 P\n0.679423 0.740072 0.114047 H\n0.179423 0.259928 0.385953 H\n0.320577 0.259928 0.885953 H\n0.820577 0.740072 0.614047 H\n0.141931 0.728283 0.554372 H\n0.641931 0.271717 0.945628 H\n0.858069 0.271717 0.445628 H\n0.358069 0.728283 0.054372 H\n0.743623 0.815769 0.046236 O\n0.243623 0.184231 0.453764 O\n0.256377 0.184231 0.953764 O\n0.756377 0.815769 0.546236 O\n0.083906 0.206633 0.103164 O\n0.583906 0.793367 0.396836 O\n0.916094 0.793367 0.896836 O\n0.416094 0.206633 0.603164 O\n0.578727 0.575482 0.246607 O\n0.078727 0.424518 0.253393 O\n0.421273 0.424518 0.753393 O\n0.921273 0.575482 0.746607 O\n0.221274 0.697715 0.684597 O\n0.721274 0.302285 0.815403 O\n0.778726 0.302285 0.315403 O\n0.278726 0.697715 0.184597 O\n0.855827 0.484498 0.078313 O\n0.355827 0.515502 0.421687 O\n0.144173 0.515502 0.921687 O\n0.644173 0.484498 0.578313 O\n0.775870 0.096786 0.171016 O\n0.275870 0.903214 0.328984 O\n0.224130 0.903214 0.828984 O\n0.724130 0.096786 0.671016 O\n0.010105 0.034440 0.335977 O\n0.510105 0.965560 0.164023 O\n0.989895 0.965560 0.664023 O\n0.489895 0.034440 0.835977 O\n0.025882 0.753710 0.089290 O\n0.525882 0.246290 0.410710 O\n0.974118 0.246290 0.910710 O\n0.474118 0.753710 0.589290 O\n0.084116 0.712746 0.489761 O\n0.584116 0.287254 0.010239 O\n0.915884 0.287254 0.510239 O\n0.415884 0.712746 0.989761 O\n0.041375 0.729058 0.293907 O\n0.541375 0.270942 0.206093 O\n0.958625 0.270942 0.706093 O\n0.458625 0.729058 0.793907 O\n",
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]
}