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{
"id": "mp-866863",
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"structure_string": "Ca12 Sn4 S20\n1.0\n8.618718 0.000000 0.000000\n0.000000 8.712175 0.000000\n0.000000 0.000000 12.181895\nCa Sn S\n12 4 20\ndirect\n0.511218 0.109959 0.202936 Ca\n0.988782 0.390041 0.702936 Ca\n0.011218 0.890041 0.797064 Ca\n0.488782 0.609959 0.297064 Ca\n0.488782 0.890041 0.797064 Ca\n0.011218 0.609959 0.297064 Ca\n0.988782 0.109959 0.202936 Ca\n0.511218 0.390041 0.702936 Ca\n0.250000 0.110079 0.509340 Ca\n0.250000 0.389921 0.009340 Ca\n0.750000 0.889921 0.490660 Ca\n0.750000 0.610079 0.990660 Ca\n0.250000 0.817854 0.092525 Sn\n0.250000 0.682146 0.592525 Sn\n0.750000 0.182146 0.907475 Sn\n0.750000 0.317854 0.407475 Sn\n0.955464 0.139981 0.428041 S\n0.544536 0.360019 0.928041 S\n0.455464 0.860019 0.571959 S\n0.044536 0.639981 0.071959 S\n0.044536 0.860019 0.571959 S\n0.455464 0.639981 0.071959 S\n0.544536 0.139981 0.428041 S\n0.955464 0.360019 0.928041 S\n0.250000 0.021998 0.962048 S\n0.250000 0.478002 0.462048 S\n0.750000 0.978002 0.037952 S\n0.750000 0.521998 0.537952 S\n0.250000 0.297071 0.219457 S\n0.250000 0.202929 0.719457 S\n0.750000 0.702929 0.780543 S\n0.750000 0.797071 0.280543 S\n0.250000 0.867725 0.289616 S\n0.250000 0.632275 0.789616 S\n0.750000 0.132275 0.710384 S\n0.750000 0.367725 0.210384 S\n",
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{
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"volume": 160.10758865092708,
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"formula_full": "Pr2 Si2 Ru4 C2",
"formula_reduced": "PrSiRu2C",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "mp-1023371",
"created_at": "2022-09-04T14:41:00.712965Z",
"structure_string": "Sn4 S1 F6\n1.0\n5.112537 0.000000 0.000000\n0.000000 7.230219 0.000000\n0.000000 3.615109 6.261553\nSn S F\n4 1 6\ndirect\n0.995247 0.508520 0.500886 Sn\n0.992366 0.494361 0.995247 Sn\n0.500886 0.997119 0.992366 Sn\n0.490579 0.000000 0.490579 Sn\n0.920238 0.000000 0.920238 S\n0.697579 0.256580 0.389479 F\n0.132900 0.308099 0.697579 F\n0.389479 0.435321 0.132900 F\n0.416499 0.869224 0.670921 F\n0.801697 0.745579 0.416499 F\n0.670921 0.385197 0.801697 F\n",
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"elements": [
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"F"
],
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"density": 4.454485772211019,
"density_atomic": 0.04752506374625323,
"volume": 231.45681736970243,
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"formula_full": "Sn4 S1 F6",
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"formula_anonymous": "AB4C6",
"energy": -25.17905871,
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"spacegroup": 1
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{
"id": "mp-759241",
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"structure_string": "Li8 Fe14 O24\n1.0\n9.016413 0.000000 0.000000\n0.000000 5.185408 0.000000\n0.000000 1.837131 9.666335\nLi Fe O\n8 14 24\ndirect\n0.916258 0.004282 0.744428 Li\n0.920182 0.491802 0.258283 Li\n0.582369 0.757315 0.503158 Li\n0.583375 0.496724 0.255566 Li\n0.416258 0.995718 0.255572 Li\n0.420182 0.508198 0.741717 Li\n0.082369 0.242685 0.496842 Li\n0.083375 0.503276 0.744434 Li\n0.920527 0.252808 0.004067 Fe\n0.747733 0.238542 0.507325 Fe\n0.923656 0.748930 0.495648 Fe\n0.751459 0.989089 0.257146 Fe\n0.747007 0.755002 0.992392 Fe\n0.578299 0.242155 0.996746 Fe\n0.741794 0.513314 0.741502 Fe\n0.423656 0.251070 0.504352 Fe\n0.247007 0.244998 0.007608 Fe\n0.420527 0.747192 0.995933 Fe\n0.251459 0.010911 0.742854 Fe\n0.247733 0.761458 0.492675 Fe\n0.241794 0.486686 0.258498 Fe\n0.078299 0.757845 0.003254 Fe\n0.897700 0.114542 0.381658 O\n0.910632 0.888400 0.115505 O\n0.766731 0.864854 0.621063 O\n0.756293 0.155953 0.881771 O\n0.901734 0.387900 0.623230 O\n0.919767 0.612216 0.879503 O\n0.590955 0.128603 0.382050 O\n0.760211 0.633538 0.372763 O\n0.581379 0.883199 0.121981 O\n0.748788 0.350662 0.121972 O\n0.580516 0.601098 0.879256 O\n0.590587 0.389149 0.614939 O\n0.397700 0.885458 0.618342 O\n0.410632 0.111600 0.884495 O\n0.266731 0.135146 0.378937 O\n0.401734 0.612100 0.376770 O\n0.256293 0.844047 0.118229 O\n0.419767 0.387784 0.120497 O\n0.260211 0.366462 0.627237 O\n0.248788 0.649338 0.878028 O\n0.081379 0.116801 0.878019 O\n0.090955 0.871397 0.617950 O\n0.090587 0.610851 0.385061 O\n0.080516 0.398902 0.120744 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.48754055515935,
"density_atomic": 0.10178394035396711,
"volume": 451.93770097747165,
"volume_molar": 5.9165922826894,
"formula_full": "Li8 Fe14 O24",
"formula_reduced": "Li4Fe7O12",
"formula_anonymous": "A4B7C12",
"energy": -335.54198668,
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},
{
"id": "mp-1036184",
"created_at": "2022-09-04T14:41:00.542015Z",
"structure_string": "Mg14 Mn1 Zn1 O16\n1.0\n8.563221 0.000000 0.000000\n0.000000 8.563221 0.000000\n0.000000 0.000000 4.282332\nMg Mn Zn O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.252068 0.000000 0.500000 Mg\n0.747932 0.000000 0.500000 Mg\n0.249927 0.500000 0.500000 Mg\n0.750073 0.500000 0.500000 Mg\n0.000000 0.252068 0.500000 Mg\n0.500000 0.249927 0.500000 Mg\n0.000000 0.747932 0.500000 Mg\n0.500000 0.750073 0.500000 Mg\n0.250914 0.250914 0.000000 Mg\n0.749086 0.250914 0.000000 Mg\n0.250914 0.749086 0.000000 Mg\n0.749086 0.749086 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.257015 0.000000 O\n0.500000 0.247327 0.000000 O\n0.000000 0.742985 0.000000 O\n0.500000 0.752673 0.000000 O\n0.249834 0.249834 0.500000 O\n0.750166 0.249834 0.500000 O\n0.249834 0.750166 0.500000 O\n0.750166 0.750166 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.257015 0.000000 0.000000 O\n0.742985 0.000000 0.000000 O\n0.247327 0.500000 0.000000 O\n0.752673 0.500000 0.000000 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Mg-Mn-O-Zn",
"density": 3.7894464493733366,
"density_atomic": 0.10190496384137232,
"volume": 314.0180693240023,
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"formula_full": "Mg14 Mn1 Zn1 O16",
"formula_reduced": "Mg14MnZnO16",
"formula_anonymous": "ABC14D16",
"energy": -204.55704105,
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"spacegroup": 123
},
{
"id": "mp-1404456",
"created_at": "2022-09-04T14:41:00.554841Z",
"structure_string": "Mg1 Co4 O8\n1.0\n2.793228 -0.000218 0.573096\n1.312815 6.628741 0.692298\n0.024249 0.341854 6.972856\nMg Co O\n1 4 8\ndirect\n0.352226 0.122331 0.184906 Mg\n0.639062 0.169438 0.564272 Co\n0.152820 0.506394 0.200259 Co\n0.844101 0.488925 0.834981 Co\n0.358800 0.801598 0.492669 Co\n0.868634 0.660795 0.613810 O\n0.460918 0.324642 0.765434 O\n0.539722 0.664679 0.268249 O\n0.143319 0.303718 0.421695 O\n0.167095 0.007948 0.669563 O\n0.793259 0.333890 0.091497 O\n0.837084 0.976359 0.361249 O\n0.221124 0.629920 0.940207 O\n",
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"elements": [
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],
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"density": 5.009962598293799,
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"volume": 128.61252150637915,
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"formula_full": "Mg1 Co4 O8",
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"energy": -87.57820884,
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"spacegroup": 8
},
{
"id": "mp-758897",
"created_at": "2022-09-04T14:41:00.556784Z",
"structure_string": "Li12 Cu12 P12 O48\n1.0\n7.577950 0.000000 0.000000\n0.000000 8.576758 0.000000\n0.000000 8.373551 15.123818\nLi Cu P O\n12 12 12 48\ndirect\n0.975557 0.289942 0.932627 Li\n0.029482 0.644364 0.588250 Li\n0.905708 0.003588 0.246422 Li\n0.405708 0.996412 0.253578 Li\n0.529482 0.355636 0.911750 Li\n0.475557 0.710058 0.567373 Li\n0.524443 0.289942 0.432627 Li\n0.470518 0.644364 0.088250 Li\n0.594292 0.003588 0.746422 Li\n0.094292 0.996412 0.753578 Li\n0.970518 0.355636 0.411750 Li\n0.024443 0.710058 0.067373 Li\n0.672870 0.653163 0.405664 Cu\n0.818070 0.320546 0.759611 Cu\n0.676784 0.015372 0.079681 Cu\n0.176784 0.984628 0.420319 Cu\n0.318070 0.679454 0.740389 Cu\n0.172870 0.346837 0.094336 Cu\n0.827130 0.653163 0.905664 Cu\n0.681930 0.320546 0.259611 Cu\n0.823216 0.015372 0.579681 Cu\n0.323216 0.984628 0.920319 Cu\n0.181930 0.679454 0.240389 Cu\n0.327130 0.346837 0.594336 Cu\n0.268057 0.644282 0.409875 P\n0.223478 0.311580 0.770064 P\n0.271901 0.031516 0.075844 P\n0.771901 0.968484 0.424156 P\n0.723478 0.688420 0.729936 P\n0.768057 0.355718 0.090125 P\n0.231943 0.644282 0.909875 P\n0.276522 0.311580 0.270064 P\n0.228099 0.031516 0.575844 P\n0.728099 0.968484 0.924156 P\n0.776522 0.688420 0.229936 P\n0.731943 0.355718 0.590125 P\n0.559334 0.437945 0.604686 O\n0.882599 0.414845 0.630950 O\n0.766514 0.103429 0.958382 O\n0.047025 0.261814 0.823257 O\n0.371875 0.246783 0.840576 O\n0.766741 0.789214 0.284502 O\n0.235173 0.579364 0.509746 O\n0.286331 0.923455 0.178025 O\n0.447562 0.135283 0.037206 O\n0.232379 0.513272 0.702631 O\n0.282811 0.850484 0.362687 O\n0.126072 0.175431 0.045440 O\n0.626072 0.824569 0.454560 O\n0.782811 0.149516 0.137313 O\n0.732379 0.486728 0.797369 O\n0.947562 0.864717 0.462794 O\n0.786331 0.076545 0.321975 O\n0.735173 0.420636 0.990254 O\n0.871875 0.753217 0.659424 O\n0.266741 0.210786 0.215498 O\n0.547025 0.738186 0.676743 O\n0.266514 0.896571 0.541618 O\n0.382599 0.585155 0.869050 O\n0.059334 0.562055 0.895314 O\n0.940666 0.437945 0.104686 O\n0.617401 0.414845 0.130950 O\n0.733486 0.103429 0.458382 O\n0.452975 0.261814 0.323257 O\n0.733259 0.789214 0.784502 O\n0.128125 0.246783 0.340576 O\n0.264827 0.579364 0.009746 O\n0.213669 0.923455 0.678025 O\n0.052438 0.135283 0.537206 O\n0.267621 0.513272 0.202631 O\n0.217189 0.850484 0.862687 O\n0.373928 0.175431 0.545440 O\n0.873928 0.824569 0.954560 O\n0.717189 0.149516 0.637313 O\n0.767621 0.486728 0.297369 O\n0.552438 0.864717 0.962794 O\n0.713669 0.076545 0.821975 O\n0.764827 0.420636 0.490254 O\n0.233259 0.210786 0.715498 O\n0.628125 0.753217 0.159424 O\n0.952975 0.738186 0.176743 O\n0.233486 0.896571 0.041618 O\n0.117401 0.585155 0.369050 O\n0.440666 0.562055 0.395314 O\n",
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"elements": [
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"volume": 982.9611065066983,
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"formula_full": "Li12 Cu12 P12 O48",
"formula_reduced": "LiCuPO4",
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"spacegroup": 14
},
{
"id": "mp-1048628",
"created_at": "2022-09-04T14:41:00.673088Z",
"structure_string": "Sr3 Mg1 Mn2 S2 O5\n1.0\n-1.966864 1.966864 13.855762\n1.966864 -1.966864 13.855762\n1.966864 1.966864 -13.855762\nSr Mg Mn S O\n3 1 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.638185 0.638185 0.000000 Sr\n0.361815 0.361815 0.000000 Sr\n0.750000 0.250000 0.500000 Mg\n0.071757 0.071757 0.000000 Mn\n0.928243 0.928243 0.000000 Mn\n0.193919 0.193919 0.000000 S\n0.806081 0.806081 0.000000 S\n0.079520 0.579520 0.500000 O\n0.580300 0.080300 0.500000 O\n0.919700 0.419700 0.500000 O\n0.420480 0.920480 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 4.191236899249753,
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"volume_molar": 9.932226596031922,
"formula_full": "Sr3 Mg1 Mn2 S2 O5",
"formula_reduced": "Sr3MgMn2S2O5",
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{
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{
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"structure_string": "Ba10 Ti8 Nb1 Ni1 O30\n1.0\n-2.850975 2.850975 20.748846\n2.850975 -2.850975 20.748846\n2.850975 2.850975 -20.748846\nBa Ti Nb Ni O\n10 8 1 1 30\ndirect\n0.650327 0.150327 0.500000 Ba\n0.050181 0.550181 0.500000 Ba\n0.449819 0.949819 0.500000 Ba\n0.849673 0.349673 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.550181 0.050181 0.500000 Ba\n0.949819 0.449819 0.500000 Ba\n0.349673 0.849673 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.150327 0.650327 0.500000 Ba\n0.902604 0.902604 0.000000 Ti\n0.296904 0.296904 0.000000 Ti\n0.703096 0.703096 0.000000 Ti\n0.097396 0.097396 0.000000 Ti\n0.396971 0.396971 0.000000 Ti\n0.802888 0.802888 0.000000 Ti\n0.197112 0.197112 0.000000 Ti\n0.603029 0.603029 0.000000 Ti\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Ni\n0.152898 0.152898 0.000000 O\n0.550091 0.550091 0.000000 O\n0.946328 0.946328 0.000000 O\n0.351641 0.351641 0.000000 O\n0.747664 0.747664 0.000000 O\n0.851546 0.350546 0.000000 O\n0.251042 0.748958 0.000000 O\n0.649454 0.148454 0.000000 O\n0.049476 0.549821 0.000000 O\n0.450179 0.950524 0.000000 O\n0.851546 0.851546 0.500999 O\n0.251042 0.251042 0.502084 O\n0.649454 0.649454 0.500999 O\n0.049476 0.049476 0.499655 O\n0.450179 0.450179 0.499655 O\n0.053672 0.053672 0.000000 O\n0.449909 0.449909 0.000000 O\n0.847102 0.847102 0.000000 O\n0.252336 0.252336 0.000000 O\n0.648359 0.648359 0.000000 O\n0.350546 0.851546 0.000000 O\n0.748958 0.251042 0.000000 O\n0.148454 0.649454 0.000000 O\n0.549821 0.049476 0.000000 O\n0.950524 0.450179 0.000000 O\n0.350546 0.350546 0.499001 O\n0.748958 0.748958 0.497916 O\n0.148454 0.148454 0.499001 O\n0.549821 0.549821 0.500345 O\n0.950524 0.950524 0.500345 O\n",
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{
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"structure_string": "P4 H24 N14 Cl2\n1.0\n5.926054 0.000000 0.000000\n-0.153054 7.473199 0.000000\n-2.569683 -3.785467 10.053576\nP H N Cl\n4 24 14 2\ndirect\n0.232749 0.738753 0.569928 P\n0.400731 0.847194 0.806297 P\n0.599269 0.152806 0.193703 P\n0.767251 0.261247 0.430072 P\n0.214790 0.689706 0.968774 H\n0.187633 0.576754 0.855978 H\n0.182524 0.090129 0.827306 H\n0.154041 0.165392 0.497271 H\n0.097172 0.379739 0.367426 H\n0.250954 0.419623 0.599272 H\n0.195163 0.796488 0.345978 H\n0.475273 0.128481 0.845643 H\n0.213319 0.245165 0.171494 H\n0.384835 0.941754 0.405082 H\n0.508436 0.480353 0.685750 H\n0.235974 0.192687 0.036167 H\n0.764026 0.807313 0.963833 H\n0.491564 0.519647 0.314250 H\n0.615165 0.058246 0.594918 H\n0.786681 0.754835 0.828506 H\n0.524727 0.871519 0.154357 H\n0.804837 0.203512 0.654022 H\n0.749046 0.580377 0.400728 H\n0.902828 0.620261 0.632574 H\n0.845959 0.834608 0.502729 H\n0.817476 0.909871 0.172694 H\n0.812367 0.423246 0.144022 H\n0.785210 0.310294 0.031226 H\n0.216878 0.701990 0.873713 N\n0.050932 0.289664 0.449643 N\n0.347362 0.036529 0.840503 N\n0.334055 0.514539 0.640408 N\n0.246474 0.858731 0.417365 N\n0.366869 0.863608 0.654108 N\n0.317771 0.195294 0.127959 N\n0.682229 0.804706 0.872041 N\n0.633131 0.136392 0.345892 N\n0.753526 0.141269 0.582635 N\n0.665945 0.485461 0.359592 N\n0.652638 0.963471 0.159497 N\n0.949068 0.710336 0.550357 N\n0.783122 0.298010 0.126287 N\n0.129072 0.663282 0.177424 Cl\n0.870928 0.336718 0.822576 Cl\n",
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{
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"structure_string": "Rb20 Fe4 O16\n1.0\n10.970632 0.000000 0.000000\n0.000000 7.622648 0.000000\n0.000000 7.147322 11.643612\nRb Fe O\n20 4 16\ndirect\n0.336269 0.636274 0.262258 Rb\n0.353173 0.900820 0.886030 Rb\n0.601157 0.252715 0.444600 Rb\n0.092031 0.354583 0.445773 Rb\n0.338190 0.153570 0.606600 Rb\n0.592031 0.645417 0.054227 Rb\n0.101157 0.747285 0.055400 Rb\n0.838190 0.846430 0.893400 Rb\n0.853173 0.099180 0.613970 Rb\n0.836269 0.363726 0.237742 Rb\n0.163731 0.636274 0.762258 Rb\n0.146827 0.900820 0.386030 Rb\n0.161810 0.153570 0.106600 Rb\n0.898843 0.252715 0.944600 Rb\n0.407969 0.354583 0.945773 Rb\n0.661810 0.846430 0.393400 Rb\n0.907969 0.645417 0.554227 Rb\n0.398843 0.747285 0.555400 Rb\n0.646827 0.099180 0.113970 Rb\n0.663731 0.363726 0.737742 Rb\n0.089106 0.238522 0.739857 Fe\n0.410894 0.238522 0.239857 Fe\n0.589106 0.761478 0.760143 Fe\n0.910894 0.761478 0.260143 Fe\n0.085709 0.732633 0.252355 O\n0.157257 0.182005 0.886994 O\n0.844079 0.503121 0.392237 O\n0.110803 0.026573 0.707001 O\n0.344079 0.496879 0.107763 O\n0.610803 0.973427 0.792999 O\n0.585709 0.267367 0.247645 O\n0.657257 0.817995 0.613006 O\n0.342743 0.182005 0.386994 O\n0.414291 0.732633 0.752355 O\n0.389197 0.026573 0.207001 O\n0.655921 0.503121 0.892237 O\n0.889197 0.973427 0.292999 O\n0.155921 0.496879 0.607763 O\n0.842743 0.817995 0.113006 O\n0.914291 0.267367 0.747645 O\n",
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}
]
}