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{
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"results": [
{
"id": "mp-758653",
"created_at": "2022-09-04T14:40:18.693210Z",
"structure_string": "Li4 Ti3 Cr3 Sb2 O16\n1.0\n3.002774 5.175540 0.000000\n-3.002774 5.175540 0.000000\n0.000000 0.057129 10.154888\nLi Ti Cr Sb O\n4 3 3 2 16\ndirect\n0.665638 0.665638 0.898161 Li\n0.999453 0.999453 0.991874 Li\n0.999728 0.999728 0.496019 Li\n0.333092 0.333092 0.392973 Li\n0.832638 0.345463 0.217591 Ti\n0.345463 0.832638 0.217591 Ti\n0.171874 0.171874 0.722910 Ti\n0.831207 0.831207 0.206978 Cr\n0.661809 0.169653 0.720749 Cr\n0.169653 0.661809 0.720749 Cr\n0.669423 0.669423 0.510962 Sb\n0.336276 0.336276 0.992885 Sb\n0.847957 0.314663 0.610823 O\n0.510697 0.510697 0.315525 O\n0.661636 0.661636 0.106642 O\n0.000911 0.000911 0.307497 O\n0.002359 0.002359 0.812400 O\n0.314663 0.847957 0.610823 O\n0.980517 0.499026 0.315312 O\n0.499026 0.980517 0.315312 O\n0.156145 0.156145 0.096560 O\n0.844018 0.844018 0.609812 O\n0.476944 0.032454 0.837212 O\n0.032454 0.476944 0.837212 O\n0.328863 0.328863 0.613681 O\n0.685503 0.158958 0.096077 O\n0.483082 0.483082 0.837432 O\n0.158958 0.685503 0.096077 O\n",
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],
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"density_atomic": 0.08871040899977584,
"volume": 315.63376063423124,
"volume_molar": 6.78853905409817,
"formula_full": "Li4 Ti3 Cr3 Sb2 O16",
"formula_reduced": "Li4Ti3Cr3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -220.7209531,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.855000Z",
"spacegroup": 8
},
{
"id": "mp-1178797",
"created_at": "2022-09-04T14:40:10.852533Z",
"structure_string": "Y1 H16 C4 N9 O16\n1.0\n10.642674 3.607445 0.000000\n-10.642674 3.607445 0.000000\n0.000000 1.633186 6.310717\nY H C N O\n1 16 4 9 16\ndirect\n0.990296 0.990296 0.016610 Y\n0.750748 0.571843 0.017255 H\n0.571843 0.750748 0.017255 H\n0.002111 0.221335 0.260309 H\n0.221335 0.002111 0.260309 H\n0.186790 0.383210 0.046879 H\n0.383210 0.186790 0.046879 H\n0.691304 0.355268 0.839415 H\n0.355268 0.691304 0.839415 H\n0.593547 0.387429 0.739605 H\n0.387429 0.593547 0.739605 H\n0.697100 0.569666 0.252779 H\n0.569666 0.697100 0.252779 H\n0.878924 0.949526 0.490353 H\n0.949526 0.878924 0.490353 H\n0.853192 0.194411 0.976149 H\n0.194411 0.853192 0.976149 H\n0.886860 0.137424 0.681157 C\n0.137424 0.886860 0.681157 C\n0.826460 0.253174 0.526713 C\n0.253174 0.826460 0.526713 C\n0.849910 0.197104 0.819826 N\n0.197104 0.849910 0.819826 N\n0.809949 0.269951 0.722793 N\n0.269951 0.809949 0.722793 N\n0.874106 0.176986 0.488436 N\n0.176986 0.874106 0.488436 N\n0.788832 0.310667 0.367856 N\n0.310667 0.788832 0.367856 N\n0.407522 0.407522 0.607635 N\n0.921334 0.055447 0.726538 O\n0.055447 0.921334 0.726538 O\n0.737082 0.370238 0.421572 O\n0.370238 0.737082 0.421572 O\n0.809088 0.295373 0.184472 O\n0.295373 0.809088 0.184472 O\n0.506056 0.402247 0.515130 O\n0.402247 0.506056 0.515130 O\n0.798752 0.658818 0.116804 O\n0.658818 0.798752 0.116804 O\n0.316805 0.316805 0.802235 O\n0.883839 0.883839 0.405661 O\n0.072572 0.239920 0.127113 O\n0.239920 0.072572 0.127113 O\n0.628418 0.382559 0.871677 O\n0.382559 0.628418 0.871677 O\n",
"nsites": 46,
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"elements": [
"Y",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Y",
"density": 1.8337760148581983,
"density_atomic": 0.09492894477317682,
"volume": 484.57296254490535,
"volume_molar": 6.3438404107296265,
"formula_full": "Y1 H16 C4 N9 O16",
"formula_reduced": "YH16C4N9O16",
"formula_anonymous": "AB4C9D16E16",
"energy": -300.75460399,
"energy_per_atom": -6.538143565,
"energy_above_hull": null,
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"energy_uncorrected": -286.51360399,
"band_gap": 1.9619,
"is_gap_direct": false,
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"total_magnetization": 0.0016786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.787000Z",
"spacegroup": 8
},
{
"id": "mp-1517501",
"created_at": "2022-09-04T14:40:18.670905Z",
"structure_string": "Na1 Y1 Sn1 W1 O6\n1.0\n0.000000 -4.173270 -4.173270\n4.173270 -0.000000 -4.173270\n4.173270 -4.173270 -0.000000\nNa Y Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Y\n0.250000 0.250000 0.250000 Sn\n0.000000 0.000000 0.000000 W\n0.766872 0.233128 0.233128 O\n0.233128 0.766872 0.766872 O\n0.766872 0.233128 0.766872 O\n0.233128 0.766872 0.233128 O\n0.766872 0.766872 0.233128 O\n0.233128 0.233128 0.766872 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Y",
"Sn",
"W",
"O"
],
"chemical_system": "Na-O-Sn-W-Y",
"density": 5.830906396150735,
"density_atomic": 0.0687924147343305,
"volume": 145.3648638242895,
"volume_molar": 8.754076715081032,
"formula_full": "Na1 Y1 Sn1 W1 O6",
"formula_reduced": "NaYSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.75868391,
"energy_per_atom": -7.875868391,
"energy_above_hull": null,
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"energy_uncorrected": -70.19868391,
"band_gap": 2.5447,
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"updated_at": "2021-11-28T01:34:48.037000Z",
"spacegroup": 216
},
{
"id": "mp-774670",
"created_at": "2022-09-04T14:40:18.602453Z",
"structure_string": "Li4 Mn3 Cu3 Sn2 O16\n1.0\n5.956068 0.027891 0.046760\n-2.953903 5.107390 0.001253\n0.076450 0.046447 9.682473\nLi Mn Cu Sn O\n4 3 3 2 16\ndirect\n0.340254 0.670021 0.896586 Li\n0.998314 0.999192 0.996509 Li\n0.998594 0.999155 0.492159 Li\n0.673613 0.336631 0.390079 Li\n0.659396 0.829310 0.215343 Mn\n0.830515 0.661306 0.714921 Mn\n0.830123 0.168997 0.714941 Mn\n0.167977 0.828068 0.214191 Cu\n0.168533 0.340306 0.213875 Cu\n0.339296 0.169684 0.715188 Cu\n0.325612 0.662948 0.489256 Sn\n0.656711 0.328391 0.995288 Sn\n0.147332 0.831890 0.599999 O\n0.035593 0.518704 0.339891 O\n0.350769 0.675243 0.107936 O\n0.985234 0.993913 0.305601 O\n0.983733 0.991698 0.808262 O\n0.147803 0.315270 0.600574 O\n0.499392 0.970417 0.339428 O\n0.499058 0.528249 0.340026 O\n0.310235 0.154232 0.096828 O\n0.676913 0.838660 0.606250 O\n0.533849 0.497475 0.837221 O\n0.532778 0.036237 0.837032 O\n0.685346 0.342416 0.610301 O\n0.827124 0.677119 0.099598 O\n0.968507 0.484301 0.830838 O\n0.827393 0.150466 0.099719 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Mn",
"Cu",
"Sn",
"O"
],
"chemical_system": "Cu-Li-Mn-O-Sn",
"density": 4.929250764580679,
"density_atomic": 0.09481460366303239,
"volume": 295.31315765987875,
"volume_molar": 6.351490727528079,
"formula_full": "Li4 Mn3 Cu3 Sn2 O16",
"formula_reduced": "Li4Mn3Cu3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -183.93068815,
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"energy_uncorrected": -167.93468815,
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"updated_at": "2021-11-28T01:34:51.870000Z",
"spacegroup": 8
},
{
"id": "mp-763223",
"created_at": "2022-09-04T14:40:18.626424Z",
"structure_string": "Li4 Mn3 Fe2 Ni3 O16\n1.0\n5.783871 0.000000 0.000000\n-2.868094 -5.031058 0.000000\n-0.086513 0.029152 -9.461046\nLi Mn Fe Ni O\n4 3 2 3 16\ndirect\n0.335434 0.674630 0.887631 Li\n0.001647 0.998660 0.996080 Li\n0.002405 0.994906 0.497975 Li\n0.671342 0.331589 0.395484 Li\n0.170495 0.339726 0.214006 Mn\n0.660988 0.832159 0.215412 Mn\n0.827890 0.167735 0.714449 Mn\n0.320757 0.656781 0.493902 Fe\n0.662011 0.341224 0.989353 Fe\n0.168475 0.828569 0.215628 Ni\n0.339325 0.171741 0.715832 Ni\n0.830379 0.660841 0.713234 Ni\n0.159782 0.317554 0.604707 O\n0.486846 0.518248 0.332642 O\n0.335620 0.663025 0.106983 O\n0.999822 0.004736 0.309488 O\n0.981983 0.985555 0.809155 O\n0.676165 0.837277 0.601939 O\n0.035278 0.496805 0.343136 O\n0.479015 0.958490 0.337273 O\n0.835259 0.162274 0.103172 O\n0.154919 0.828500 0.603767 O\n0.520735 0.042483 0.834915 O\n0.962153 0.482091 0.833609 O\n0.683052 0.345174 0.606187 O\n0.328218 0.183809 0.094873 O\n0.528994 0.495118 0.832835 O\n0.840712 0.680001 0.104175 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"O"
],
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"density": 4.441295484822076,
"density_atomic": 0.10170468406997878,
"volume": 275.30688734782717,
"volume_molar": 5.92120295645028,
"formula_full": "Li4 Mn3 Fe2 Ni3 O16",
"formula_reduced": "Li4Mn3Fe2Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -195.24555265,
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"updated_at": "2021-11-28T01:34:50.932000Z",
"spacegroup": 1
},
{
"id": "mp-1519785",
"created_at": "2022-09-04T14:40:18.544353Z",
"structure_string": "Sr4 Ca4 La4 Sb4 O24\n1.0\n8.486978 0.000000 0.000000\n0.000000 8.458920 0.000000\n0.000000 0.000000 8.487877\nSr Ca La Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n0.000000 -0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.752250 0.750335 0.750295 La\n0.247750 0.249665 0.750295 La\n0.247750 0.750335 0.249705 La\n0.752250 0.249665 0.249705 La\n0.247293 0.249740 0.250707 Sb\n0.752707 0.750260 0.250707 Sb\n0.752707 0.249740 0.749293 Sb\n0.247293 0.750260 0.749293 Sb\n0.020210 0.194460 0.296051 O\n0.979790 0.805540 0.296051 O\n0.979790 0.194460 0.703949 O\n0.020210 0.805540 0.703949 O\n0.284595 0.020907 0.199645 O\n0.284595 0.979093 0.800355 O\n0.715405 0.979093 0.199645 O\n0.715405 0.020907 0.800355 O\n0.191837 0.293126 0.022352 O\n0.808163 0.293126 0.977648 O\n0.191837 0.706874 0.977648 O\n0.808163 0.706874 0.022352 O\n0.478616 0.294679 0.212960 O\n0.521384 0.705321 0.212960 O\n0.521384 0.294679 0.787040 O\n0.478616 0.705321 0.787040 O\n0.212903 0.480011 0.297094 O\n0.212903 0.519989 0.702906 O\n0.787097 0.519989 0.297094 O\n0.787097 0.480011 0.702906 O\n0.297604 0.215595 0.480504 O\n0.702396 0.215595 0.519496 O\n0.297604 0.784405 0.519496 O\n0.702396 0.784405 0.480504 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ca-La-O-Sb-Sr",
"density": 5.279711247974531,
"density_atomic": 0.06564368001512104,
"volume": 609.3503592544779,
"volume_molar": 9.173984088967586,
"formula_full": "Sr4 Ca4 La4 Sb4 O24",
"formula_reduced": "SrCaLaSbO6",
"formula_anonymous": "ABCDE6",
"energy": -288.74617238,
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"spacegroup": 16
},
{
"id": "mp-1201021",
"created_at": "2022-09-04T14:40:20.164089Z",
"structure_string": "Fe6 C18 Se2 S2 O18\n1.0\n7.372150 0.000000 0.000000\n3.540883 9.000290 0.000000\n1.886911 0.691624 14.433317\nFe C Se S O\n6 18 2 2 18\ndirect\n0.156989 0.263312 0.848987 Fe\n0.843011 0.736688 0.151013 Fe\n0.075873 0.202807 0.655901 Fe\n0.924127 0.797193 0.344099 Fe\n0.229315 0.909495 0.762468 Fe\n0.770685 0.090505 0.237532 Fe\n0.218009 0.185567 0.970439 C\n0.781991 0.814433 0.029561 C\n0.307921 0.377651 0.829049 C\n0.692079 0.622349 0.170951 C\n0.933181 0.421299 0.874170 C\n0.066819 0.578701 0.125830 C\n0.133771 0.386544 0.615122 C\n0.866229 0.613456 0.384878 C\n0.794624 0.291393 0.606111 C\n0.205376 0.708607 0.393889 C\n0.187166 0.077970 0.546744 C\n0.812834 0.922030 0.453256 C\n0.038541 0.823395 0.735965 C\n0.961459 0.176605 0.264035 C\n0.433014 0.775384 0.682466 C\n0.566986 0.224616 0.317534 C\n0.297841 0.797883 0.889080 C\n0.702159 0.202117 0.110920 C\n0.413909 0.076354 0.752718 Se\n0.586091 0.923646 0.247282 Se\n0.972602 0.130973 0.804529 S\n0.027398 0.869027 0.195471 S\n0.264167 0.125552 0.040783 O\n0.735833 0.874448 0.959217 O\n0.404575 0.450645 0.812981 O\n0.595425 0.549355 0.187019 O\n0.788955 0.522659 0.888026 O\n0.211045 0.477341 0.111974 O\n0.167564 0.491974 0.589883 O\n0.832436 0.508026 0.410117 O\n0.633623 0.325835 0.592966 O\n0.366377 0.674165 0.407034 O\n0.260771 0.014012 0.480539 O\n0.739229 0.985988 0.519461 O\n0.927278 0.772167 0.721830 O\n0.072722 0.227833 0.278170 O\n0.556940 0.696792 0.634225 O\n0.443060 0.303208 0.365775 O\n0.335467 0.759016 0.963105 O\n0.664533 0.240984 0.036895 O\n",
"nsites": 46,
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"elements": [
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"C",
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],
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"density": 1.8402260820782055,
"density_atomic": 0.04803314410802735,
"volume": 957.6720586215473,
"volume_molar": 12.537469432473761,
"formula_full": "Fe6 C18 Se2 S2 O18",
"formula_reduced": "Fe3C9SeSO9",
"formula_anonymous": "ABC3D9E9",
"energy": -346.22623703,
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},
{
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{
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"structure_string": "Li6 Mn3 Fe3 B6 O18\n1.0\n4.110848 -7.120197 0.000000\n4.110848 7.120197 0.000000\n0.000000 0.000000 6.339369\nLi Mn Fe B O\n6 3 3 6 18\ndirect\n0.282209 0.981813 0.252920 Li\n0.282209 0.981813 0.747080 Li\n0.018187 0.300396 0.252920 Li\n0.018187 0.300396 0.747080 Li\n0.699604 0.717791 0.747080 Li\n0.699604 0.717791 0.252920 Li\n0.370778 0.358115 0.000000 Mn\n0.641885 0.012664 0.000000 Mn\n0.987336 0.629222 0.000000 Mn\n0.371967 0.362123 0.500000 Fe\n0.637877 0.009844 0.500000 Fe\n0.990156 0.628033 0.500000 Fe\n0.000000 0.000000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.333333 0.666667 0.255955 B\n0.333333 0.666667 0.744045 B\n0.666667 0.333333 0.253601 B\n0.666667 0.333333 0.746399 B\n0.109222 0.913319 0.500000 O\n0.118498 0.924084 0.000000 O\n0.138641 0.579777 0.254210 O\n0.138641 0.579777 0.745790 O\n0.075916 0.194414 0.000000 O\n0.086681 0.195903 0.500000 O\n0.441137 0.861359 0.254210 O\n0.441137 0.861359 0.745790 O\n0.420223 0.558863 0.254210 O\n0.420223 0.558863 0.745790 O\n0.471856 0.250530 0.252566 O\n0.471856 0.250530 0.747434 O\n0.805586 0.881502 0.000000 O\n0.804097 0.890778 0.500000 O\n0.778674 0.528144 0.252566 O\n0.778674 0.528144 0.747434 O\n0.749470 0.221326 0.747434 O\n0.749470 0.221326 0.252566 O\n",
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{
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"structure_string": "Er2 Zn1 Te2 S2 O14\n1.0\n5.050865 0.012259 1.522032\n-0.388342 7.100495 3.424939\n-0.023940 0.019404 8.170371\nEr Zn Te S O\n2 1 2 2 14\ndirect\n0.915744 0.746238 0.984121 Er\n0.084256 0.253762 0.015879 Er\n0.000000 0.000000 0.500000 Zn\n0.481529 0.725653 0.664914 Te\n0.518471 0.274347 0.335086 Te\n0.237451 0.755147 0.247204 S\n0.762549 0.244853 0.752796 S\n0.102467 0.595016 0.249877 O\n0.897533 0.404984 0.750123 O\n0.134034 0.770575 0.428436 O\n0.865966 0.229425 0.571564 O\n0.527516 0.730451 0.212153 O\n0.472484 0.269549 0.787847 O\n0.176490 0.926663 0.086761 O\n0.823510 0.073337 0.913239 O\n0.242955 0.560636 0.897522 O\n0.757045 0.439364 0.102478 O\n0.723450 0.804476 0.754703 O\n0.276550 0.195524 0.245297 O\n0.245045 0.922310 0.669942 O\n0.754955 0.077690 0.330058 O\n",
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{
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"structure_string": "Na6 Ho2 Ti4 Nb4 O24\n1.0\n5.458654 0.000000 0.000000\n0.000000 5.637781 0.000000\n0.000000 0.000000 15.438893\nNa Ho Ti Nb O\n6 2 4 4 24\ndirect\n0.757397 0.963191 0.248137 Na\n0.757397 0.963191 0.751863 Na\n0.242603 0.463191 0.751863 Na\n0.242603 0.463191 0.248137 Na\n0.260096 0.521110 0.500000 Na\n0.739904 0.021110 0.500000 Na\n0.263788 0.568680 0.000000 Ho\n0.736212 0.068680 0.000000 Ho\n0.763600 0.529117 0.873226 Ti\n0.763600 0.529117 0.126774 Ti\n0.236400 0.029117 0.126774 Ti\n0.236400 0.029117 0.873226 Ti\n0.747596 0.480798 0.372485 Nb\n0.747596 0.480798 0.627515 Nb\n0.252404 0.980798 0.627515 Nb\n0.252404 0.980798 0.372485 Nb\n0.852613 0.461182 0.000000 O\n0.833762 0.490408 0.500000 O\n0.966214 0.221620 0.350313 O\n0.948043 0.194279 0.137647 O\n0.966214 0.221620 0.649687 O\n0.948043 0.194279 0.862353 O\n0.051957 0.694279 0.137647 O\n0.033786 0.721620 0.350313 O\n0.033786 0.721620 0.649687 O\n0.051957 0.694279 0.862353 O\n0.147387 0.961182 0.000000 O\n0.166238 0.990408 0.500000 O\n0.330143 0.022757 0.245474 O\n0.330143 0.022757 0.754526 O\n0.464602 0.286382 0.395027 O\n0.450756 0.281188 0.908604 O\n0.450756 0.281188 0.091396 O\n0.464602 0.286382 0.604973 O\n0.549244 0.781188 0.908604 O\n0.549244 0.781188 0.091396 O\n0.535398 0.786382 0.395027 O\n0.535398 0.786382 0.604973 O\n0.669857 0.522757 0.245474 O\n0.669857 0.522757 0.754526 O\n",
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}