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{
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"results": [
{
"id": "mp-1221241",
"created_at": "2022-09-04T14:46:24.749128Z",
"structure_string": "Na1 Mg6 Al3 Si6 B3 O30\n1.0\n0.000000 0.000000 -8.001441\n0.000000 -9.989445 2.667147\n-8.651113 4.994722 2.667147\nNa Mg Al Si B O\n1 6 3 6 3 30\ndirect\n0.038334 0.000000 0.000000 Na\n0.078922 0.272900 0.635267 Mg\n0.443655 0.364733 0.637633 Mg\n0.806022 0.362367 0.727100 Mg\n0.070505 0.632533 0.255215 Mg\n0.815290 0.744785 0.377319 Mg\n0.437972 0.622681 0.367467 Mg\n0.815420 0.155423 0.832822 Al\n0.982597 0.167178 0.322601 Al\n0.659996 0.677399 0.844577 Al\n0.430939 0.810915 0.178630 Si\n0.252308 0.821370 0.632285 Si\n0.620023 0.367715 0.189085 Si\n0.426699 0.187883 0.821612 Si\n0.605086 0.178388 0.366270 Si\n0.238816 0.633730 0.812117 Si\n0.818202 0.831722 0.170305 B\n0.647897 0.829695 0.661417 B\n0.986480 0.338583 0.168278 B\n0.708557 0.515141 0.805191 O\n0.903367 0.194809 0.709950 O\n0.193416 0.290050 0.484859 O\n0.701100 0.807159 0.531009 O\n0.170091 0.468991 0.276150 O\n0.893941 0.723850 0.192841 O\n0.465470 0.993479 0.267722 O\n0.197748 0.732278 0.725757 O\n0.471991 0.274243 0.006521 O\n0.637237 0.794776 0.203440 O\n0.433797 0.796560 0.591336 O\n0.842461 0.408664 0.205224 O\n0.625956 0.212516 0.799526 O\n0.826431 0.200474 0.412990 O\n0.413440 0.587010 0.787484 O\n0.794428 0.833276 0.029203 O\n0.765225 0.970797 0.804073 O\n0.961152 0.195927 0.166724 O\n0.948363 0.981790 0.306318 O\n0.642045 0.693682 0.675472 O\n0.966573 0.324528 0.018210 O\n0.301483 0.748525 0.997177 O\n0.304306 0.002823 0.751349 O\n0.552957 0.248651 0.251475 O\n0.322804 0.716394 0.246821 O\n0.075983 0.753179 0.469572 O\n0.606411 0.530428 0.283606 O\n0.315788 0.258662 0.734601 O\n0.581187 0.265399 0.524061 O\n0.057126 0.475939 0.741338 O\n",
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"elements": [
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"B",
"O"
],
"chemical_system": "Al-B-Mg-Na-O-Si",
"density": 2.2349803332606433,
"density_atomic": 0.07086218312024337,
"volume": 691.4830709753007,
"volume_molar": 8.498384462388431,
"formula_full": "Na1 Mg6 Al3 Si6 B3 O30",
"formula_reduced": "NaMg6Al3Si6(BO10)3",
"formula_anonymous": "AB3C3D6E6F30",
"energy": -362.75103502,
"energy_per_atom": -7.403082347346939,
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"band_gap": 0.0,
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"total_magnetization": 5.0000236,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.336000Z",
"spacegroup": 146
},
{
"id": "mp-1195446",
"created_at": "2022-09-04T14:46:25.931215Z",
"structure_string": "Co2 H48 C12 Br4 N8 O12\n1.0\n5.133341 -7.489658 0.000000\n5.133341 7.489658 0.000000\n0.000000 0.000000 14.914326\nCo H C Br N O\n2 48 12 4 8 12\ndirect\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.408889 0.631208 0.391678 H\n0.368792 0.591111 0.608322 H\n0.408889 0.631208 0.108322 H\n0.368792 0.591111 0.891678 H\n0.591111 0.368792 0.608322 H\n0.631208 0.408889 0.391678 H\n0.591111 0.368792 0.891678 H\n0.631208 0.408889 0.108322 H\n0.446108 0.837998 0.399060 H\n0.162002 0.553892 0.600940 H\n0.446108 0.837998 0.100940 H\n0.162002 0.553892 0.899060 H\n0.553892 0.162002 0.600940 H\n0.837998 0.446108 0.399060 H\n0.553892 0.162002 0.899060 H\n0.837998 0.446108 0.100940 H\n0.540839 0.748514 0.476048 H\n0.251486 0.459161 0.523952 H\n0.540839 0.748514 0.023952 H\n0.251486 0.459161 0.976048 H\n0.459161 0.251486 0.523952 H\n0.748514 0.540839 0.476048 H\n0.459161 0.251486 0.976048 H\n0.748514 0.540839 0.023952 H\n0.660687 0.040231 0.250000 H\n0.959769 0.339313 0.750000 H\n0.339313 0.959769 0.750000 H\n0.040231 0.660687 0.250000 H\n0.843542 0.136589 0.250000 H\n0.863411 0.156458 0.750000 H\n0.156458 0.863411 0.750000 H\n0.136589 0.843542 0.250000 H\n0.823702 0.928771 0.347907 H\n0.071229 0.176298 0.652093 H\n0.823702 0.928771 0.152093 H\n0.071229 0.176298 0.847907 H\n0.176298 0.071229 0.652093 H\n0.928771 0.823702 0.347907 H\n0.176298 0.071229 0.847907 H\n0.928771 0.823702 0.152093 H\n0.240112 0.135752 0.372886 H\n0.864248 0.759888 0.627114 H\n0.240112 0.135752 0.127114 H\n0.864248 0.759888 0.872886 H\n0.759888 0.864248 0.627114 H\n0.135752 0.240112 0.372886 H\n0.759888 0.864248 0.872886 H\n0.135752 0.240112 0.127114 H\n0.432659 0.731530 0.437743 C\n0.268470 0.567341 0.562257 C\n0.432659 0.731530 0.062257 C\n0.268470 0.567341 0.937743 C\n0.567341 0.268470 0.562257 C\n0.731530 0.432659 0.437743 C\n0.567341 0.268470 0.937743 C\n0.731530 0.432659 0.062257 C\n0.213661 0.786339 0.500000 C\n0.213661 0.786339 0.000000 C\n0.786339 0.213661 0.500000 C\n0.786339 0.213661 0.000000 C\n0.396872 0.077083 0.250000 Br\n0.922917 0.603128 0.750000 Br\n0.603128 0.922917 0.750000 Br\n0.077083 0.396872 0.250000 Br\n0.300296 0.699704 0.500000 N\n0.300296 0.699704 0.000000 N\n0.699704 0.300296 0.500000 N\n0.699704 0.300296 0.000000 N\n0.135288 0.864712 0.500000 N\n0.135288 0.864712 0.000000 N\n0.864712 0.135288 0.500000 N\n0.864712 0.135288 0.000000 N\n0.869667 0.869667 0.387861 O\n0.130333 0.130333 0.612139 O\n0.869667 0.869667 0.112139 O\n0.130333 0.130333 0.887861 O\n0.171828 0.171828 0.411855 O\n0.828172 0.828172 0.588145 O\n0.171828 0.171828 0.088145 O\n0.828172 0.828172 0.911855 O\n0.764582 0.027965 0.250000 O\n0.972035 0.235418 0.750000 O\n0.235418 0.972035 0.750000 O\n0.027965 0.764582 0.250000 O\n",
"nsites": 86,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Co-H-N-O",
"density": 1.3524401577789782,
"density_atomic": 0.07498989096170093,
"volume": 1146.821243464965,
"volume_molar": 8.030603435702615,
"formula_full": "Co2 H48 C12 Br4 N8 O12",
"formula_reduced": "CoH24C6Br2(N2O3)2",
"formula_anonymous": "AB2C4D6E6F24",
"energy": -475.34367562,
"energy_per_atom": -5.527252042093023,
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"energy_uncorrected": -458.79967562,
"band_gap": 2.5201,
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"is_magnetic": true,
"total_magnetization": 5.9993659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.167000Z",
"spacegroup": 63
},
{
"id": "mp-1236219",
"created_at": "2022-09-04T14:46:26.647075Z",
"structure_string": "Ba1 Li1 V2 Ni3 H2 O10\n1.0\n0.000000 -5.893335 0.000000\n4.625139 -2.946668 -2.303849\n4.772196 -2.946668 5.834816\nBa Li V Ni H O\n1 1 2 3 2 10\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Li\n0.600177 0.096152 0.703495 V\n0.399823 0.903848 0.296505 V\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.254764 0.749642 0.740828 H\n0.745236 0.250358 0.259172 H\n0.245483 0.218167 0.817206 O\n0.719144 0.218167 0.817206 O\n0.754517 0.781833 0.182794 O\n0.280856 0.781833 0.182794 O\n0.719052 0.748062 0.813835 O\n0.280948 0.251938 0.186165 O\n0.329864 0.811230 0.529043 O\n0.670136 0.188770 0.470957 O\n0.207348 0.707577 0.877727 O\n0.792652 0.292423 0.122273 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ba",
"Li",
"V",
"Ni",
"H",
"O"
],
"chemical_system": "Ba-H-Li-Ni-O-V",
"density": 4.334218080149363,
"density_atomic": 0.08488347927744361,
"volume": 223.83625367072975,
"volume_molar": 7.094596983137902,
"formula_full": "Ba1 Li1 V2 Ni3 H2 O10",
"formula_reduced": "BaLiV2Ni3(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -130.46899969,
"energy_per_atom": -6.866789457368421,
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"spacegroup": 12
},
{
"id": "mp-1236447",
"created_at": "2022-09-04T14:46:29.208894Z",
"structure_string": "Li1 Al2 H4 Pb2 O4 F6\n1.0\n7.257103 -0.323462 -1.524117\n-2.629465 6.851444 -0.427018\n0.273238 -0.174423 4.933651\nLi Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.497069 0.982213 0.504341 Li\n0.164831 0.671560 0.150497 Al\n0.827318 0.304421 0.845389 Al\n0.154577 0.480966 0.679582 H\n0.838388 0.494907 0.318701 H\n0.118179 0.834415 0.740336 H\n0.871877 0.143825 0.257683 H\n0.738821 0.758843 0.909265 Pb\n0.253401 0.216002 0.104765 Pb\n0.105199 0.455627 0.853318 O\n0.887173 0.520242 0.144479 O\n0.086470 0.839787 0.928455 O\n0.905873 0.137449 0.070821 O\n0.206548 0.861305 0.453987 F\n0.785961 0.114494 0.543000 F\n0.241611 0.526260 0.394928 F\n0.751249 0.450935 0.603337 F\n0.424650 0.804487 0.140194 F\n0.567890 0.170781 0.856924 F\n",
"nsites": 19,
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"elements": [
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"H",
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"F"
],
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"density": 4.496177480530088,
"density_atomic": 0.07826517399193812,
"volume": 242.76442548964545,
"volume_molar": 7.694534430627247,
"formula_full": "Li1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "LiAl2H4Pb2(O2F3)2",
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"energy": -107.87634352,
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"updated_at": "2021-11-28T01:37:33.998000Z",
"spacegroup": 1
},
{
"id": "mp-1224736",
"created_at": "2022-09-04T14:46:29.994767Z",
"structure_string": "Mg3 Ni3 B6 P6 H36 O48\n1.0\n6.426857 -7.558094 0.000000\n6.426857 7.558094 0.000000\n-2.461591 0.000000 9.610923\nMg Ni B P H O\n3 3 6 6 36 48\ndirect\n0.500000 0.999126 0.000874 Mg\n0.000874 0.500000 0.999126 Mg\n0.999126 0.000874 0.500000 Mg\n0.501059 0.498940 0.000000 Ni\n0.000000 0.501060 0.498941 Ni\n0.498940 0.000000 0.501060 Ni\n0.810502 0.189498 0.000000 B\n0.000000 0.810502 0.189498 B\n0.189498 0.000000 0.810502 B\n0.500000 0.690124 0.309876 B\n0.309876 0.500000 0.690124 B\n0.690124 0.309876 0.500000 B\n0.188819 0.811181 0.000000 P\n0.000000 0.188819 0.811181 P\n0.811181 0.000000 0.188819 P\n0.500000 0.309403 0.690597 P\n0.690597 0.500000 0.309403 P\n0.309403 0.690597 0.500000 P\n0.951520 0.277370 0.296452 H\n0.296452 0.951520 0.277370 H\n0.277370 0.296452 0.951520 H\n0.793167 0.771499 0.452857 H\n0.452857 0.793167 0.771499 H\n0.771499 0.452857 0.793167 H\n0.547143 0.228501 0.206833 H\n0.206833 0.547143 0.228501 H\n0.228501 0.206833 0.547143 H\n0.703548 0.722630 0.048480 H\n0.048480 0.703548 0.722630 H\n0.722630 0.048480 0.703548 H\n0.085014 0.779635 0.378532 H\n0.378532 0.085014 0.779635 H\n0.779635 0.378532 0.085014 H\n0.878331 0.277077 0.587712 H\n0.587712 0.878331 0.277077 H\n0.277077 0.587712 0.878331 H\n0.412288 0.722923 0.121669 H\n0.121669 0.412288 0.722923 H\n0.722923 0.121669 0.412288 H\n0.621468 0.220365 0.914986 H\n0.914986 0.621468 0.220365 H\n0.220365 0.914986 0.621468 H\n0.080244 0.383291 0.275884 H\n0.275884 0.080244 0.383291 H\n0.383291 0.275884 0.080244 H\n0.773359 0.876850 0.580787 H\n0.580787 0.773359 0.876850 H\n0.876850 0.580787 0.773359 H\n0.419213 0.123150 0.226641 H\n0.226641 0.419213 0.123150 H\n0.123150 0.226641 0.419213 H\n0.724116 0.616709 0.919756 H\n0.919756 0.724116 0.616709 H\n0.616709 0.919756 0.724116 H\n0.039197 0.852176 0.341296 O\n0.341296 0.039197 0.852176 O\n0.852176 0.341296 0.039197 O\n0.841133 0.350352 0.543969 O\n0.543969 0.841133 0.350352 O\n0.350352 0.543969 0.841133 O\n0.456031 0.649648 0.158867 O\n0.158867 0.456031 0.649648 O\n0.649648 0.158867 0.456031 O\n0.658704 0.147824 0.960803 O\n0.960803 0.658704 0.147824 O\n0.147824 0.960803 0.658704 O\n0.857174 0.048875 0.346444 O\n0.346444 0.857174 0.048875 O\n0.048875 0.346444 0.857174 O\n0.847287 0.556416 0.353022 O\n0.353022 0.847287 0.556416 O\n0.556416 0.353022 0.847287 O\n0.646978 0.443584 0.152713 O\n0.152713 0.646978 0.443584 O\n0.443584 0.152713 0.646978 O\n0.653556 0.951125 0.142826 O\n0.142826 0.653556 0.951125 O\n0.951125 0.142826 0.653556 O\n0.035739 0.342981 0.349001 O\n0.349001 0.035739 0.342981 O\n0.342981 0.349001 0.035739 O\n0.846035 0.836519 0.537244 O\n0.537244 0.846035 0.836519 O\n0.836519 0.537244 0.846035 O\n0.462756 0.163481 0.153965 O\n0.153965 0.462756 0.163481 O\n0.163481 0.153965 0.462756 O\n0.650999 0.657019 0.964261 O\n0.964261 0.650999 0.657019 O\n0.657019 0.964261 0.650999 O\n0.864749 0.127116 0.121761 O\n0.121761 0.864749 0.127116 O\n0.127116 0.121761 0.864749 O\n0.619164 0.624120 0.360194 O\n0.360194 0.619164 0.624120 O\n0.624120 0.360194 0.619164 O\n0.639806 0.375880 0.380836 O\n0.380836 0.639806 0.375880 O\n0.375880 0.380836 0.639806 O\n0.878239 0.872884 0.135251 O\n0.135251 0.878239 0.872884 O\n0.872884 0.135251 0.878239 O\n",
"nsites": 102,
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"elements": [
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"B",
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],
"chemical_system": "B-H-Mg-Ni-O-P",
"density": 2.3190366803898645,
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"volume": 933.6971199944289,
"volume_molar": 5.512603415503002,
"formula_full": "Mg3 Ni3 B6 P6 H36 O48",
"formula_reduced": "MgNiB2P2(H3O4)4",
"formula_anonymous": "ABC2D2E12F16",
"energy": -652.94182199,
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"updated_at": "2021-11-28T01:37:36.092000Z",
"spacegroup": 155
},
{
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},
{
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"structure_string": "Ca4 Mn2 Fe2 Si8 H10 O30\n1.0\n9.267055 -0.288962 3.278185\n0.326519 8.556622 5.111388\n0.473272 1.251206 9.570089\nCa Mn Fe Si H O\n4 2 2 8 10 30\ndirect\n0.405224 0.167203 0.351995 Ca\n0.487797 0.705965 0.162477 Ca\n0.512203 0.294035 0.837523 Ca\n0.594776 0.832797 0.648005 Ca\n0.208011 0.999182 0.274978 Mn\n0.791989 0.000818 0.725022 Mn\n0.105007 0.788719 0.163783 Fe\n0.894993 0.211281 0.836217 Fe\n0.978833 0.205164 0.390322 Si\n0.203458 0.200250 0.872084 Si\n0.181278 0.557951 0.507973 Si\n0.229230 0.760833 0.805076 Si\n0.770770 0.239167 0.194924 Si\n0.818722 0.442049 0.492027 Si\n0.796542 0.799750 0.127916 Si\n0.021167 0.794836 0.609678 Si\n0.093610 0.444926 0.386965 H\n0.502061 0.987415 0.199645 H\n0.375252 0.396349 0.586872 H\n0.259588 0.579010 0.897943 H\n0.854554 0.657051 0.995049 H\n0.145446 0.342949 0.004951 H\n0.740412 0.420990 0.102057 H\n0.624749 0.603651 0.413128 H\n0.497939 0.012585 0.800355 H\n0.906390 0.555074 0.613035 H\n0.804495 0.199893 0.044903 O\n0.954447 0.389690 0.365850 O\n0.151034 0.162434 0.350906 O\n0.927172 0.227179 0.234213 O\n0.854448 0.463260 0.636036 O\n0.372101 0.190633 0.767156 O\n0.109268 0.315232 0.721741 O\n0.105644 0.026400 0.066121 O\n0.351384 0.520648 0.510150 O\n0.361307 0.890927 0.615879 O\n0.230052 0.307580 0.944011 O\n0.417562 0.489027 0.097988 O\n0.233762 0.773367 0.303517 O\n0.461050 0.439388 0.242460 O\n0.433823 0.080346 0.162777 O\n0.566177 0.919654 0.837223 O\n0.538950 0.560612 0.757540 O\n0.766238 0.226633 0.696483 O\n0.582438 0.510973 0.902012 O\n0.769948 0.692420 0.055989 O\n0.638693 0.109073 0.384121 O\n0.648616 0.479352 0.489850 O\n0.894356 0.973600 0.933879 O\n0.890732 0.684768 0.278259 O\n0.627899 0.809367 0.232844 O\n0.145552 0.536740 0.363964 O\n0.072828 0.772821 0.765787 O\n0.848966 0.837566 0.649094 O\n0.045553 0.610310 0.634150 O\n0.195505 0.800107 0.955097 O\n",
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{
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"structure_string": "Rb2 Na2 Ca2 Th2 Si16 O40\n1.0\n7.683264 0.000000 0.000000\n0.000000 7.683264 0.000000\n0.000000 0.000000 14.863636\nRb Na Ca Th Si O\n2 2 2 2 16 40\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.250000 Na\n0.000000 0.500000 0.750000 Na\n0.000000 0.500000 0.250000 Ca\n0.500000 0.000000 0.750000 Ca\n0.000000 0.000000 0.250000 Th\n0.000000 0.000000 0.750000 Th\n0.333070 0.262170 0.390638 Si\n0.666930 0.737830 0.390638 Si\n0.733969 0.334974 0.391089 Si\n0.266031 0.665026 0.391089 Si\n0.665026 0.266031 0.891089 Si\n0.334974 0.733969 0.891089 Si\n0.262170 0.333070 0.890638 Si\n0.737830 0.666930 0.890638 Si\n0.665026 0.733969 0.608911 Si\n0.334974 0.266031 0.608911 Si\n0.262170 0.666930 0.609362 Si\n0.737830 0.333070 0.609362 Si\n0.333070 0.737830 0.109362 Si\n0.666930 0.262170 0.109362 Si\n0.733969 0.665026 0.108911 Si\n0.266031 0.334974 0.108911 Si\n0.254581 0.455893 0.362416 O\n0.745419 0.544107 0.362416 O\n0.541400 0.258678 0.363667 O\n0.458600 0.741322 0.363667 O\n0.741322 0.458600 0.863667 O\n0.258678 0.541400 0.863667 O\n0.455893 0.254581 0.862416 O\n0.544107 0.745419 0.862416 O\n0.741322 0.541400 0.636333 O\n0.258678 0.458600 0.636333 O\n0.455893 0.745419 0.637584 O\n0.544107 0.254581 0.637584 O\n0.254581 0.544107 0.137584 O\n0.745419 0.455893 0.137584 O\n0.541400 0.741322 0.136333 O\n0.458600 0.258678 0.136333 O\n0.311816 0.243421 0.500134 O\n0.688184 0.756579 0.500134 O\n0.756579 0.311816 0.499866 O\n0.243421 0.688184 0.499866 O\n0.688184 0.243421 0.999866 O\n0.311816 0.756579 0.999866 O\n0.243421 0.311816 0.000134 O\n0.756579 0.688184 0.000134 O\n0.237273 0.107146 0.339135 O\n0.762727 0.892854 0.339135 O\n0.892833 0.250647 0.336236 O\n0.107167 0.749353 0.336236 O\n0.749353 0.107167 0.836236 O\n0.250647 0.892833 0.836236 O\n0.107146 0.237273 0.839135 O\n0.892854 0.762727 0.839135 O\n0.749353 0.892833 0.663764 O\n0.250647 0.107167 0.663764 O\n0.107146 0.762727 0.660865 O\n0.892854 0.237273 0.660865 O\n0.237273 0.892854 0.160865 O\n0.762727 0.107146 0.160865 O\n0.892833 0.749353 0.163764 O\n0.107167 0.250647 0.163764 O\n",
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},
{
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}