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{
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{
"id": "mp-1045475",
"created_at": "2022-09-04T14:42:02.721313Z",
"structure_string": "Y2 Mn4 O8\n1.0\n-1.554236 5.392592 -2.837647\n5.371993 -0.183204 3.537992\n5.550531 -0.089406 -2.955059\nY Mn O\n2 4 8\ndirect\n0.499858 0.999914 0.999950 Y\n0.000057 0.499916 0.500148 Y\n0.364697 0.250007 0.364729 Mn\n0.999096 0.999505 0.000097 Mn\n0.635296 0.750013 0.635323 Mn\n0.999906 0.499498 0.000915 Mn\n0.768483 0.486367 0.224172 O\n0.224189 0.013768 0.767887 O\n0.232121 0.513769 0.775814 O\n0.775835 0.986367 0.231521 O\n0.214555 0.975845 0.234989 O\n0.764976 0.475916 0.785371 O\n0.235323 0.524557 0.214397 O\n0.785612 0.024561 0.764685 O\n",
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"volume": 188.64757526179062,
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"formula_full": "Y2 Mn4 O8",
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"spacegroup": 15
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{
"id": "mp-1310833",
"created_at": "2022-09-04T14:42:02.335547Z",
"structure_string": "Li6 Mn4 Co2 O12\n1.0\n2.821190 -0.012444 0.494158\n0.093999 9.786808 -0.814056\n-2.767028 -0.086425 7.773323\nLi Mn Co O\n6 4 2 12\ndirect\n0.247237 0.246186 0.493965 Li\n0.752790 0.753821 0.506042 Li\n0.583314 0.244668 0.158065 Li\n0.077067 0.744503 0.157526 Li\n0.922966 0.255494 0.842472 Li\n0.416711 0.755331 0.841937 Li\n0.664003 0.995421 0.328107 Mn\n0.336037 0.004576 0.671890 Mn\n0.165847 0.494242 0.328258 Mn\n0.834102 0.505764 0.671742 Mn\n0.000021 0.999998 0.000000 Co\n0.499986 0.499998 0.000000 Co\n0.469290 0.112475 0.929134 O\n0.933468 0.622197 0.928931 O\n0.066524 0.377800 0.071070 O\n0.530751 0.887521 0.070864 O\n0.131855 0.112307 0.256354 O\n0.626365 0.606440 0.244655 O\n0.373539 0.393564 0.755342 O\n0.868189 0.887689 0.743644 O\n0.801782 0.119205 0.595205 O\n0.296317 0.617323 0.589650 O\n0.703574 0.382683 0.410351 O\n0.198267 0.880794 0.404797 O\n",
"nsites": 24,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.164423896995044,
"density_atomic": 0.10536230379247198,
"volume": 227.78545206520792,
"volume_molar": 5.715650230903812,
"formula_full": "Li6 Mn4 Co2 O12",
"formula_reduced": "Li3Mn2CoO6",
"formula_anonymous": "AB2C3D6",
"energy": -169.08609302000002,
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"energy_uncorrected": -150.89409302,
"band_gap": 0.4725000000000001,
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"is_magnetic": true,
"total_magnetization": 2.0052426,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.507000Z",
"spacegroup": 2
},
{
"id": "mp-11082",
"created_at": "2022-09-04T14:42:02.342050Z",
"structure_string": "Ce3 Cd3 Au3\n1.0\n3.960060 -6.859026 0.000000\n3.960060 6.859026 0.000000\n0.000000 0.000000 4.062526\nCe Cd Au\n3 3 3\ndirect\n0.592989 0.592989 0.000000 Ce\n0.407011 0.000000 0.000000 Ce\n0.000000 0.407011 0.000000 Ce\n0.000000 0.742816 0.500000 Cd\n0.257184 0.257184 0.500000 Cd\n0.742816 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Au\n0.333333 0.666667 0.500000 Au\n0.666667 0.333333 0.500000 Au\n",
"nsites": 9,
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"elements": [
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"Cd",
"Au"
],
"chemical_system": "Au-Cd-Ce",
"density": 10.146201206112503,
"density_atomic": 0.04078046233200285,
"volume": 220.69391775720908,
"volume_molar": 14.767220417886406,
"formula_full": "Ce3 Cd3 Au3",
"formula_reduced": "CeCdAu",
"formula_anonymous": "ABC",
"energy": -35.29889519,
"energy_per_atom": -3.922099465555556,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:30.013000Z",
"spacegroup": 189
},
{
"id": "mp-676878",
"created_at": "2022-09-04T14:42:02.361379Z",
"structure_string": "Yb4 Eu2 S8\n1.0\n-4.143017 4.143017 4.150691\n4.143017 -4.143017 4.150691\n4.143017 4.143017 -4.150691\nYb Eu S\n4 2 8\ndirect\n0.375000 0.000036 0.125036 Yb\n0.750036 0.625000 0.625036 Yb\n0.875000 0.249964 0.874964 Yb\n0.999964 0.125000 0.374964 Yb\n0.250000 0.750000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.624792 0.874769 0.415240 S\n0.290471 0.375231 0.250023 S\n0.624769 0.874792 0.915240 S\n0.959552 0.709529 0.084760 S\n0.459529 0.209552 0.584760 S\n0.125231 0.540471 0.750023 S\n0.790448 0.375208 0.249977 S\n0.125208 0.040448 0.749977 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Eu",
"S"
],
"chemical_system": "Eu-S-Yb",
"density": 7.29878302272548,
"density_atomic": 0.04912631745656831,
"volume": 284.9796346403768,
"volume_molar": 12.258481953840866,
"formula_full": "Yb4 Eu2 S8",
"formula_reduced": "Yb2EuS4",
"formula_anonymous": "AB2C4",
"energy": -87.36802804,
"energy_per_atom": -6.2405734314285715,
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"updated_at": "2021-11-28T01:35:42.948000Z",
"spacegroup": 122
},
{
"id": "mp-20341",
"created_at": "2022-09-04T14:42:02.439051Z",
"structure_string": "U1 Mn2 Ge2\n1.0\n-1.993965 1.993965 5.234445\n1.993965 -1.993965 5.234445\n1.993965 1.993965 -5.234445\nU Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.619917 0.619917 0.000000 Ge\n0.380083 0.380083 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"U",
"Mn",
"Ge"
],
"chemical_system": "Ge-Mn-U",
"density": 9.837692934364096,
"density_atomic": 0.0600626252064352,
"volume": 83.24644457039638,
"volume_molar": 10.026436139449295,
"formula_full": "U1 Mn2 Ge2",
"formula_reduced": "U(MnGe)2",
"formula_anonymous": "AB2C2",
"energy": -39.94890523,
"energy_per_atom": -7.989781046,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:34.660000Z",
"spacegroup": 139
},
{
"id": "mp-1202073",
"created_at": "2022-09-04T14:42:02.457650Z",
"structure_string": "Be4 Co2 N4 O12 F16\n1.0\n5.513248 0.000000 0.000000\n0.000000 12.835313 0.000000\n-3.051816 0.000000 9.514888\nBe Co N O F\n4 2 4 12 16\ndirect\n0.252115 0.130002 0.669489 Be\n0.747885 0.630002 0.830511 Be\n0.747885 0.869998 0.330511 Be\n0.252115 0.369998 0.169489 Be\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.514960 0.819577 0.553880 N\n0.485040 0.319577 0.946120 N\n0.485040 0.180423 0.446120 N\n0.514960 0.680423 0.053880 N\n0.102904 0.585642 0.388521 O\n0.897096 0.085642 0.111479 O\n0.897096 0.414358 0.611479 O\n0.102904 0.914358 0.888521 O\n0.127357 0.607133 0.612843 O\n0.872643 0.107133 0.887157 O\n0.872643 0.392867 0.387157 O\n0.127357 0.892867 0.112843 O\n0.281374 0.437418 0.490146 O\n0.718626 0.937418 0.009854 O\n0.718626 0.562582 0.509854 O\n0.281374 0.062582 0.990146 O\n0.397333 0.217567 0.560030 F\n0.602667 0.717567 0.939970 F\n0.602667 0.782433 0.439970 F\n0.397333 0.282433 0.060030 F\n0.023489 0.181445 0.664612 F\n0.976511 0.681445 0.835388 F\n0.976511 0.818555 0.335388 F\n0.023489 0.318555 0.164612 F\n0.414454 0.042995 0.709473 F\n0.585546 0.542995 0.790527 F\n0.585546 0.957005 0.290527 F\n0.414454 0.457005 0.209473 F\n0.309219 0.107784 0.383879 F\n0.690781 0.607784 0.116121 F\n0.690781 0.892216 0.616121 F\n0.309219 0.392216 0.883879 F\n",
"nsites": 38,
"nelements": 5,
"elements": [
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"Co",
"N",
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"F"
],
"chemical_system": "Be-Co-F-N-O",
"density": 1.7409257445153272,
"density_atomic": 0.05643726037217804,
"volume": 673.3140437612899,
"volume_molar": 10.670505124250758,
"formula_full": "Be4 Co2 N4 O12 F16",
"formula_reduced": "Be2CoN2(O3F4)2",
"formula_anonymous": "AB2C2D6E8",
"energy": -185.80946686,
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"updated_at": "2021-11-28T01:35:35.092000Z",
"spacegroup": 14
},
{
"id": "mp-1102157",
"created_at": "2022-09-04T14:42:02.521816Z",
"structure_string": "Na1 Ni3 O8\n1.0\n4.164434 2.404795 0.000000\n-4.164434 2.404795 0.000000\n0.000000 1.597196 6.872435\nNa Ni O\n1 3 8\ndirect\n0.999997 0.999997 0.499670 Na\n0.818931 0.818931 0.002195 Ni\n0.487118 0.153537 0.999113 Ni\n0.153537 0.487118 0.999113 Ni\n0.197645 0.197645 0.859881 O\n0.436149 0.436149 0.141072 O\n0.866832 0.535388 0.859307 O\n0.535388 0.866832 0.859307 O\n0.108172 0.775073 0.140905 O\n0.775073 0.108172 0.140905 O\n0.668126 0.333033 0.499267 O\n0.333033 0.668126 0.499267 O\n",
"nsites": 12,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 3.945560558405981,
"density_atomic": 0.08717793259493688,
"volume": 137.6495133895494,
"volume_molar": 6.907872876478095,
"formula_full": "Na1 Ni3 O8",
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"formula_anonymous": "AB3C8",
"energy": -63.61540028,
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"updated_at": "2021-11-28T01:35:36.136000Z",
"spacegroup": 8
},
{
"id": "mp-557607",
"created_at": "2022-09-04T14:42:02.419670Z",
"structure_string": "Al4 Mo4 P8 O36\n1.0\n8.985541 0.000000 0.000000\n0.000000 8.985541 0.000000\n0.000000 0.000000 8.877240\nAl Mo P O\n4 4 8 36\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.818372 Mo\n0.500000 0.000000 0.318372 Mo\n0.000000 0.500000 0.681628 Mo\n0.000000 0.500000 0.181628 Mo\n0.681991 0.318009 0.750000 P\n0.681991 0.681991 0.250000 P\n0.818009 0.818009 0.750000 P\n0.818009 0.181991 0.250000 P\n0.181991 0.181991 0.750000 P\n0.181991 0.818009 0.250000 P\n0.318009 0.681991 0.750000 P\n0.318009 0.318009 0.250000 P\n0.601522 0.373911 0.608777 O\n0.500000 0.000000 0.010856 O\n0.873911 0.101522 0.108777 O\n0.373911 0.398478 0.391223 O\n0.838542 0.647533 0.733158 O\n0.661458 0.852467 0.266842 O\n0.161458 0.647533 0.233158 O\n0.000000 0.500000 0.989144 O\n0.898478 0.873911 0.891223 O\n0.161458 0.352467 0.733158 O\n0.626089 0.398478 0.891223 O\n0.898478 0.126089 0.391223 O\n0.500000 0.000000 0.510856 O\n0.373911 0.601522 0.891223 O\n0.661458 0.147533 0.766842 O\n0.338542 0.852467 0.766842 O\n0.873911 0.898478 0.608777 O\n0.626089 0.601522 0.391223 O\n0.101522 0.126089 0.891223 O\n0.647533 0.838542 0.766842 O\n0.000000 0.500000 0.489144 O\n0.147533 0.661458 0.733158 O\n0.338542 0.147533 0.266842 O\n0.852467 0.338542 0.733158 O\n0.352467 0.838542 0.266842 O\n0.101522 0.873911 0.391223 O\n0.126089 0.101522 0.608777 O\n0.398478 0.373911 0.108777 O\n0.647533 0.161458 0.266842 O\n0.126089 0.898478 0.108777 O\n0.852467 0.661458 0.233158 O\n0.601522 0.626089 0.108777 O\n0.147533 0.338542 0.233158 O\n0.838542 0.352467 0.233158 O\n0.398478 0.626089 0.608777 O\n0.352467 0.161458 0.766842 O\n",
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"density": 3.04760415053746,
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"volume": 716.7478876627143,
"volume_molar": 8.300685901802948,
"formula_full": "Al4 Mo4 P8 O36",
"formula_reduced": "AlMoP2O9",
"formula_anonymous": "ABC2D9",
"energy": -421.07624584,
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"updated_at": "2021-11-28T01:35:44.843000Z",
"spacegroup": 130
},
{
"id": "mp-1275037",
"created_at": "2022-09-04T14:42:02.424943Z",
"structure_string": "Li4 V6 Sn2 O16\n1.0\n-2.970326 1.734178 4.920710\n2.971384 -5.218188 0.006160\n9.306259 1.962635 5.084885\nLi V Sn O\n4 6 2 16\ndirect\n0.941172 0.876425 0.182231 Li\n0.441205 0.876475 0.682231 Li\n0.558758 0.123520 0.317786 Li\n0.058795 0.123553 0.817801 Li\n0.499883 0.499975 0.999983 V\n0.500032 0.000002 0.000013 V\n0.999913 0.500014 0.000057 V\n0.000021 0.499678 0.500140 V\n0.000039 0.999986 0.499944 V\n0.500260 0.500254 0.499883 V\n0.749859 0.499873 0.749996 Sn\n0.250113 0.500175 0.249959 Sn\n0.875757 0.724054 0.400371 O\n0.375657 0.724025 0.900365 O\n0.624271 0.275938 0.099670 O\n0.124359 0.275991 0.599613 O\n0.102492 0.733881 0.616710 O\n0.602329 0.733632 0.116779 O\n0.649216 0.280875 0.616724 O\n0.149002 0.280821 0.116746 O\n0.643276 0.741598 0.615275 O\n0.143413 0.741683 0.115349 O\n0.856598 0.258369 0.884663 O\n0.356771 0.258470 0.384712 O\n0.850939 0.719155 0.883265 O\n0.350770 0.719179 0.383257 O\n0.397634 0.266337 0.883200 O\n0.897467 0.266063 0.383274 O\n",
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"elements": [
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],
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"density": 4.28514852938745,
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"volume": 320.40255955265593,
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"formula_full": "Li4 V6 Sn2 O16",
"formula_reduced": "Li2V3SnO8",
"formula_anonymous": "AB2C3D8",
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{
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"structure_string": "Li6 U3 Br18\n1.0\n10.082075 0.000000 -5.940739\n-4.029712 19.067652 9.839862\n-2.686474 0.000000 6.559908\nLi U Br\n6 3 18\ndirect\n0.650888 0.662564 0.528331 Li\n0.664042 0.331189 0.543098 Li\n0.697379 0.007252 0.644305 Li\n0.302621 0.007252 0.333940 Li\n0.349112 0.662564 0.483978 Li\n0.335958 0.331189 0.463335 Li\n0.000000 0.551301 0.673049 U\n0.000000 0.223631 0.664554 U\n0.500000 0.888399 0.167400 U\n0.659890 0.995184 -0.023201 Br\n0.737914 0.653799 0.019710 Br\n0.221518 0.887440 0.534564 Br\n0.732283 0.322684 0.006560 Br\n0.221588 0.553519 0.636767 Br\n0.290341 0.792882 0.247414 Br\n0.778482 0.887440 0.803116 Br\n0.220029 0.220622 0.633033 Br\n0.235820 0.448978 0.291986 Br\n0.778412 0.553519 0.702675 Br\n0.709659 0.792882 0.373940 Br\n0.226563 0.117222 0.265059 Br\n0.779971 0.220622 0.705102 Br\n0.764180 0.448978 0.361080 Br\n0.262086 0.653799 0.018895 Br\n0.773437 0.117222 0.383277 Br\n0.267717 0.322684 0.025387 Br\n0.340110 0.995184 0.037648 Br\n",
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"elements": [
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],
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"formula_full": "Li6 U3 Br18",
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"updated_at": "2021-11-28T01:35:40.575000Z",
"spacegroup": 5
},
{
"id": "mp-676180",
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"structure_string": "U4 Be2 C5\n1.0\n5.569913 2.525224 0.000000\n-5.569913 2.525224 0.000000\n0.000000 0.111835 5.044257\nU Be C\n4 2 5\ndirect\n0.387706 0.117433 0.746935 U\n0.882567 0.612294 0.253065 U\n0.612294 0.882567 0.253065 U\n0.117433 0.387706 0.746935 U\n0.743001 0.743001 0.744640 Be\n0.256999 0.256999 0.255360 Be\n0.603549 0.928978 0.769008 C\n0.071022 0.396451 0.230992 C\n0.928978 0.603549 0.769008 C\n0.396451 0.071022 0.230992 C\n0.500000 0.500000 0.500000 C\n",
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],
"chemical_system": "Be-C-U",
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"volume": 141.8977538707296,
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"formula_full": "U4 Be2 C5",
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"updated_at": "2021-11-28T01:35:38.597000Z",
"spacegroup": 12
},
{
"id": "mp-1203894",
"created_at": "2022-09-04T14:42:02.721995Z",
"structure_string": "Ho4 P8 H28 O40\n1.0\n7.336473 0.000000 0.000000\n0.000000 10.105844 0.000000\n0.000000 0.000000 11.326056\nHo P H O\n4 8 28 40\ndirect\n0.750000 0.247986 0.250000 Ho\n0.750000 0.252014 0.750000 Ho\n0.250000 0.752014 0.750000 Ho\n0.250000 0.747986 0.250000 Ho\n0.911195 0.532214 0.422939 P\n0.911195 0.967786 0.577061 P\n0.588805 0.532214 0.077061 P\n0.588805 0.967786 0.922939 P\n0.088805 0.467786 0.577061 P\n0.088805 0.032214 0.422939 P\n0.411195 0.467786 0.922939 P\n0.411195 0.032214 0.077061 P\n0.562742 0.943513 0.268915 H\n0.562742 0.556487 0.731086 H\n0.937258 0.943513 0.231085 H\n0.937258 0.556487 0.768914 H\n0.437258 0.056487 0.731086 H\n0.437258 0.443513 0.268915 H\n0.062742 0.056487 0.768914 H\n0.062742 0.443513 0.231085 H\n0.806446 0.750000 0.500000 H\n0.693554 0.750000 0.000000 H\n0.193554 0.250000 0.500000 H\n0.306446 0.250000 0.000000 H\n0.524322 0.628879 0.425660 H\n0.524322 0.871121 0.574340 H\n0.975678 0.628879 0.074340 H\n0.975678 0.871121 0.925660 H\n0.475678 0.371121 0.574340 H\n0.475678 0.128879 0.425660 H\n0.024322 0.371121 0.925660 H\n0.024322 0.128879 0.074340 H\n0.645741 0.834608 0.348415 H\n0.645741 0.665392 0.651585 H\n0.854259 0.834608 0.151585 H\n0.854259 0.665392 0.848415 H\n0.354259 0.165392 0.651585 H\n0.354259 0.334608 0.348415 H\n0.145741 0.165392 0.848415 H\n0.145741 0.334608 0.151585 H\n0.455060 0.589573 0.168234 O\n0.455060 0.910427 0.831766 O\n0.044940 0.589573 0.331766 O\n0.044940 0.910427 0.668234 O\n0.544940 0.410427 0.831766 O\n0.544940 0.089573 0.168234 O\n0.955060 0.410427 0.668234 O\n0.955060 0.089573 0.331766 O\n0.722717 0.636966 0.027563 O\n0.722717 0.863034 0.972437 O\n0.777283 0.636966 0.472437 O\n0.777283 0.863034 0.527563 O\n0.277283 0.363034 0.972437 O\n0.277283 0.136966 0.027563 O\n0.222717 0.363034 0.527563 O\n0.222717 0.136966 0.472437 O\n0.554715 0.848014 0.287027 O\n0.554715 0.651986 0.712973 O\n0.945285 0.848014 0.212973 O\n0.945285 0.651986 0.787027 O\n0.445285 0.151986 0.712973 O\n0.445285 0.348014 0.287027 O\n0.054715 0.151986 0.787027 O\n0.054715 0.348014 0.212973 O\n0.188721 0.907455 0.385253 O\n0.188721 0.592545 0.614747 O\n0.311279 0.907455 0.114747 O\n0.311279 0.592545 0.885253 O\n0.811279 0.092545 0.614747 O\n0.811279 0.407455 0.385253 O\n0.688721 0.092545 0.885253 O\n0.688721 0.407455 0.114747 O\n0.403646 0.617157 0.387709 O\n0.403646 0.882843 0.612291 O\n0.096354 0.617157 0.112291 O\n0.096354 0.882843 0.887709 O\n0.596354 0.382843 0.612291 O\n0.596354 0.117157 0.387709 O\n0.903646 0.382843 0.887709 O\n0.903646 0.117157 0.112291 O\n",
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"updated_at": "2021-11-28T01:35:38.087000Z",
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}
]
}