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{
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"results": [
{
"id": "mp-1178232",
"created_at": "2022-09-04T14:43:10.359451Z",
"structure_string": "Fe4 O4\n1.0\n0.000828 2.212736 2.248440\n2.161853 4.376029 -2.197967\n-4.349237 2.184405 -2.220657\nFe O\n4 4\ndirect\n0.495784 0.000992 0.500626 Fe\n0.751230 0.500375 0.250754 Fe\n0.002680 0.998702 0.999844 Fe\n0.249611 0.500225 0.750896 Fe\n0.872262 0.251921 0.643608 O\n0.390034 0.250589 0.143084 O\n0.111627 0.749499 0.355918 O\n0.626772 0.747698 0.855272 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.602115229250103,
"density_atomic": 0.09391609221022788,
"volume": 85.18241987850475,
"volume_molar": 6.4122565348222205,
"formula_full": "Fe4 O4",
"formula_reduced": "FeO",
"formula_anonymous": "AB",
"energy": -65.42779551999999,
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"updated_at": "2021-11-28T01:35:58.382000Z",
"spacegroup": 12
},
{
"id": "mp-680340",
"created_at": "2022-09-04T14:43:11.867368Z",
"structure_string": "Nb12 Tl6 S2 Br34\n1.0\n11.271340 8.815950 0.000000\n-11.271340 8.815950 0.000000\n0.000000 1.592191 9.522613\nNb Tl S Br\n12 6 2 34\ndirect\n0.063664 0.308997 0.498220 Nb\n0.093505 0.755391 0.380610 Nb\n0.343956 0.666114 0.474382 Nb\n0.906495 0.244609 0.619390 Nb\n0.691003 0.936336 0.001780 Nb\n0.936336 0.691003 0.501780 Nb\n0.755391 0.093505 0.880610 Nb\n0.656044 0.333886 0.525618 Nb\n0.666114 0.343956 0.974382 Nb\n0.308997 0.063664 0.998220 Nb\n0.244609 0.906495 0.119390 Nb\n0.333886 0.656044 0.025618 Nb\n0.600268 0.751261 0.639886 Tl\n0.951569 0.048431 0.250000 Tl\n0.248739 0.399732 0.860114 Tl\n0.751261 0.600268 0.139886 Tl\n0.399732 0.248739 0.360114 Tl\n0.048431 0.951569 0.750000 Tl\n0.693447 0.306553 0.750000 S\n0.306553 0.693447 0.250000 S\n0.056636 0.311004 0.237325 Br\n0.943364 0.688996 0.762675 Br\n0.187320 0.155331 0.073776 Br\n0.311004 0.056636 0.737325 Br\n0.261299 0.478923 0.501483 Br\n0.160774 0.581784 0.980989 Br\n0.637894 0.510584 0.896926 Br\n0.155331 0.187320 0.573776 Br\n0.362106 0.489416 0.103074 Br\n0.006682 0.411253 0.683251 Br\n0.312565 0.829435 0.910239 Br\n0.418216 0.839226 0.519011 Br\n0.829435 0.312565 0.410239 Br\n0.943218 0.164256 0.884468 Br\n0.835744 0.056782 0.615532 Br\n0.478923 0.261299 0.001483 Br\n0.844669 0.812680 0.426224 Br\n0.164256 0.943218 0.384468 Br\n0.588747 0.993318 0.816749 Br\n0.612972 0.387028 0.250000 Br\n0.581784 0.160774 0.480989 Br\n0.170565 0.687435 0.589761 Br\n0.387028 0.612972 0.750000 Br\n0.411253 0.006682 0.183251 Br\n0.510584 0.637894 0.396926 Br\n0.812680 0.844669 0.926224 Br\n0.993318 0.588747 0.316749 Br\n0.489416 0.362106 0.603074 Br\n0.521077 0.738701 0.998517 Br\n0.738701 0.521077 0.498517 Br\n0.839226 0.418216 0.019011 Br\n0.056782 0.835744 0.115532 Br\n0.687435 0.170565 0.089761 Br\n0.688996 0.943364 0.262675 Br\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Nb",
"Tl",
"S",
"Br"
],
"chemical_system": "Br-Nb-S-Tl",
"density": 4.494293843682126,
"density_atomic": 0.0285340199383211,
"volume": 1892.4778253020763,
"volume_molar": 21.105125646569988,
"formula_full": "Nb12 Tl6 S2 Br34",
"formula_reduced": "Nb6Tl3SBr17",
"formula_anonymous": "AB3C6D17",
"energy": -256.08734896,
"energy_per_atom": -4.742358314074074,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -236.92534896,
"band_gap": 0.3198999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7740529,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.229000Z",
"spacegroup": 15
},
{
"id": "mp-1209855",
"created_at": "2022-09-04T14:43:12.217767Z",
"structure_string": "Pu8 Mn2\n1.0\n-4.558961 -4.558961 0.000000\n-4.558961 0.000000 -4.558961\n0.000000 -4.558961 -4.558961\nPu Mn\n8 2\ndirect\n0.597669 0.597669 0.597669 Pu\n0.206993 0.597669 0.597669 Pu\n0.597669 0.206993 0.597669 Pu\n0.543007 0.152331 0.152331 Pu\n0.152331 0.152331 0.152331 Pu\n0.597669 0.597669 0.206993 Pu\n0.152331 0.543007 0.152331 Pu\n0.152331 0.152331 0.543007 Pu\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Mn\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Pu",
"Mn"
],
"chemical_system": "Mn-Pu",
"density": 18.06691632798572,
"density_atomic": 0.05276821133508163,
"volume": 189.5080342310513,
"volume_molar": 11.412440572902895,
"formula_full": "Pu8 Mn2",
"formula_reduced": "Pu4Mn",
"formula_anonymous": "AB4",
"energy": -122.04200081,
"energy_per_atom": -12.204200081,
"energy_above_hull": null,
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"energy_uncorrected": -122.04200081,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.5452655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.421000Z",
"spacegroup": 227
},
{
"id": "mp-530553",
"created_at": "2022-09-04T14:43:11.326291Z",
"structure_string": "Sr8 V12 O36\n1.0\n6.907554 -0.228643 -1.636765\n-3.718854 6.206895 -1.919686\n0.490530 0.780048 18.066002\nSr V O\n8 12 36\ndirect\n0.120692 0.375234 0.874961 Sr\n0.124095 0.378391 0.374896 Sr\n0.701618 0.954222 0.951586 Sr\n0.298888 0.052004 0.548579 Sr\n0.701112 0.947996 0.451421 Sr\n0.298382 0.045778 0.048414 Sr\n0.875905 0.621609 0.625104 Sr\n0.879308 0.624766 0.125039 Sr\n0.090430 0.841537 0.840140 V\n0.088991 0.841511 0.340220 V\n0.332048 0.581935 0.580121 V\n0.505118 0.539853 0.755346 V\n0.504998 0.970578 0.255353 V\n0.332849 0.581357 0.080167 V\n0.667151 0.418643 0.919833 V\n0.495002 0.029422 0.744647 V\n0.494882 0.460147 0.244654 V\n0.667952 0.418065 0.419879 V\n0.911009 0.158489 0.659780 V\n0.909570 0.158463 0.159860 V\n0.221946 0.937994 0.774106 O\n0.259916 0.787675 0.901547 O\n0.047406 0.019227 0.902686 O\n0.295448 0.782114 0.639279 O\n0.173121 0.388839 0.723888 O\n0.224358 0.937261 0.275086 O\n0.078352 0.358866 0.519823 O\n0.258819 0.791028 0.403177 O\n0.545081 0.785790 0.787969 O\n0.042917 0.019197 0.401182 O\n0.299441 0.783346 0.140280 O\n0.174016 0.385874 0.223078 O\n0.077494 0.359647 0.020101 O\n0.509275 0.496746 0.859773 O\n0.462521 0.679771 0.518026 O\n0.538974 0.319549 0.982166 O\n0.488091 0.503286 0.641089 O\n0.472714 0.212013 0.712303 O\n0.527286 0.787987 0.287697 O\n0.511909 0.496714 0.358911 O\n0.461026 0.680451 0.017834 O\n0.537479 0.320229 0.481974 O\n0.490725 0.503254 0.140227 O\n0.922506 0.640353 0.979899 O\n0.825984 0.614126 0.776922 O\n0.700559 0.216654 0.859720 O\n0.957083 0.980803 0.598818 O\n0.454919 0.214210 0.212031 O\n0.741181 0.208972 0.596823 O\n0.921648 0.641134 0.480177 O\n0.775642 0.062739 0.724914 O\n0.826879 0.611161 0.276112 O\n0.704552 0.217886 0.360721 O\n0.952594 0.980773 0.097314 O\n0.740084 0.212325 0.098453 O\n0.778054 0.062006 0.225894 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sr",
"V",
"O"
],
"chemical_system": "O-Sr-V",
"density": 4.02244168209886,
"density_atomic": 0.07184099199360075,
"volume": 779.499258654282,
"volume_molar": 8.38259688916381,
"formula_full": "Sr8 V12 O36",
"formula_reduced": "Sr2V3O9",
"formula_anonymous": "A2B3C9",
"energy": -458.15257514,
"energy_per_atom": -8.181295984642857,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -413.02057514,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.504000Z",
"spacegroup": 2
},
{
"id": "mp-985475",
"created_at": "2022-09-04T14:43:12.536406Z",
"structure_string": "Fe6 Mo2\n1.0\n2.564492 -4.441831 0.000000\n2.564492 4.441831 0.000000\n0.000000 0.000000 4.109244\nFe Mo\n6 2\ndirect\n0.839204 0.160796 0.750000 Fe\n0.321592 0.160796 0.750000 Fe\n0.839204 0.678408 0.750000 Fe\n0.160796 0.839204 0.250000 Fe\n0.678408 0.839204 0.250000 Fe\n0.160796 0.321592 0.250000 Fe\n0.666667 0.333333 0.250000 Mo\n0.333333 0.666667 0.750000 Mo\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"Mo"
],
"chemical_system": "Fe-Mo",
"density": 9.34680541669696,
"density_atomic": 0.08545444978860445,
"volume": 93.61712608050539,
"volume_molar": 7.047193885043383,
"formula_full": "Fe6 Mo2",
"formula_reduced": "Fe3Mo",
"formula_anonymous": "AB3",
"energy": -71.85950219,
"energy_per_atom": -8.98243777375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -71.85950219,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.633000Z",
"spacegroup": 194
},
{
"id": "mp-1043996",
"created_at": "2022-09-04T14:43:11.350384Z",
"structure_string": "La2 Mg2 Mn2 Fe2 O12\n1.0\n5.479710 0.000008 0.000005\n0.000008 5.338525 -0.012936\n0.000007 -0.017695 7.650471\nLa Mg Mn Fe O\n2 2 2 2 12\ndirect\n0.033632 0.991971 0.250425 La\n0.466366 0.491973 0.750426 La\n0.554678 0.526226 0.250566 Mg\n0.945331 0.026223 0.750565 Mg\n0.502316 0.999425 0.499288 Mn\n0.997683 0.499418 0.999277 Mn\n0.499842 0.001292 0.002508 Fe\n0.000157 0.501286 0.502508 Fe\n0.019919 0.626964 0.755460 O\n0.194737 0.199645 0.942477 O\n0.203961 0.188601 0.557601 O\n0.296038 0.688600 0.057601 O\n0.305262 0.699644 0.442478 O\n0.480080 0.126964 0.255459 O\n0.543811 0.924016 0.744526 O\n0.727359 0.266047 0.551259 O\n0.733321 0.275819 0.945894 O\n0.766680 0.775819 0.445894 O\n0.772640 0.766046 0.051258 O\n0.956188 0.424015 0.244525 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Mg",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mg-Mn-O",
"density": 5.490405037928669,
"density_atomic": 0.08936457627296623,
"volume": 223.80232564309958,
"volume_molar": 6.738845537190516,
"formula_full": "La2 Mg2 Mn2 Fe2 O12",
"formula_reduced": "LaMgMnFeO6",
"formula_anonymous": "ABCDE6",
"energy": -158.475957,
"energy_per_atom": -7.92379785,
"energy_above_hull": null,
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"energy_uncorrected": -142.383957,
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"updated_at": "2021-11-28T01:36:01.785000Z",
"spacegroup": 7
},
{
"id": "mp-760175",
"created_at": "2022-09-04T14:43:11.355066Z",
"structure_string": "Li4 Fe8 O4 F12\n1.0\n6.224351 0.000000 0.000000\n0.000000 6.229378 0.000000\n0.000000 0.000000 8.842649\nLi Fe O F\n4 8 4 12\ndirect\n0.750000 0.467972 0.607917 Li\n0.250000 0.532028 0.392083 Li\n0.250000 0.032028 0.107917 Li\n0.750000 0.967972 0.892083 Li\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.750000 0.748568 0.239016 Fe\n0.750000 0.248568 0.260984 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.250000 0.251432 0.760984 Fe\n0.250000 0.751432 0.739016 Fe\n0.750000 0.198111 0.481825 O\n0.250000 0.801889 0.518175 O\n0.250000 0.301889 0.981825 O\n0.750000 0.698111 0.018175 O\n0.750000 0.736867 0.474313 F\n0.250000 0.263133 0.525687 F\n0.503374 0.496525 0.255412 F\n0.996626 0.496525 0.255412 F\n0.996626 0.996525 0.244588 F\n0.503374 0.996525 0.244588 F\n0.250000 0.763133 0.974313 F\n0.750000 0.236867 0.025687 F\n0.003374 0.003475 0.755412 F\n0.496626 0.003475 0.755412 F\n0.003374 0.503475 0.744588 F\n0.496626 0.503475 0.744588 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.7122865498201425,
"density_atomic": 0.08166517272510825,
"volume": 342.8634149131151,
"volume_molar": 7.374184807360936,
"formula_full": "Li4 Fe8 O4 F12",
"formula_reduced": "LiFe2OF3",
"formula_anonymous": "ABC2D3",
"energy": -184.99373848,
"energy_per_atom": -6.606919231428571,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -158.65373848,
"band_gap": 2.4982,
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"is_magnetic": true,
"total_magnetization": 31.999941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.030000Z",
"spacegroup": 62
},
{
"id": "mp-753625",
"created_at": "2022-09-04T14:43:10.420786Z",
"structure_string": "Li32 Mn4 O20 F4\n1.0\n2.433666 -4.783234 0.128284\n16.193214 7.156543 4.391079\n-2.750284 1.270080 5.185749\nLi Mn O F\n32 4 20 4\ndirect\n0.504993 0.028903 0.332858 Li\n0.754982 0.278918 0.082865 Li\n0.004956 0.528905 0.832840 Li\n0.254933 0.778921 0.582843 Li\n0.361148 0.131829 0.520103 Li\n0.611112 0.381834 0.270070 Li\n0.861151 0.631813 0.020037 Li\n0.111093 0.881832 0.770053 Li\n0.950031 0.059775 0.587376 Li\n0.200049 0.309789 0.337388 Li\n0.450022 0.559773 0.087275 Li\n0.700045 0.809793 0.837345 Li\n0.436612 0.074338 0.937063 Li\n0.686611 0.324348 0.687078 Li\n0.936624 0.574339 0.437089 Li\n0.186593 0.824351 0.187092 Li\n0.828917 0.166251 0.799797 Li\n0.078934 0.416250 0.549811 Li\n0.328896 0.666259 0.299823 Li\n0.578946 0.916246 0.049804 Li\n0.285654 0.191463 0.156298 Li\n0.535675 0.441464 0.906256 Li\n0.785662 0.691467 0.656292 Li\n0.035672 0.941450 0.406281 Li\n0.911164 0.117220 0.251842 Li\n0.161177 0.367220 0.001838 Li\n0.411143 0.617218 0.751832 Li\n0.661211 0.867204 0.501823 Li\n0.742561 0.224782 0.427278 Li\n0.992514 0.474760 0.177215 Li\n0.242484 0.724776 0.927201 Li\n0.492577 0.974768 0.677278 Li\n0.473033 0.505407 0.473413 Mn\n0.723246 0.755302 0.223596 Mn\n0.973327 0.005347 0.973690 Mn\n0.223313 0.255343 0.723707 Mn\n0.647836 0.066644 0.692991 O\n0.897826 0.316639 0.442995 O\n0.147777 0.566658 0.192954 O\n0.397765 0.816634 0.942947 O\n0.202907 0.090468 0.149119 O\n0.452973 0.340491 0.899082 O\n0.702881 0.590480 0.649102 O\n0.952898 0.840449 0.399009 O\n0.795118 0.015896 0.215834 O\n0.045041 0.265932 0.965796 O\n0.295066 0.515915 0.715794 O\n0.545065 0.765858 0.465795 O\n0.442879 0.234229 0.522152 O\n0.692873 0.484245 0.272034 O\n0.942873 0.734201 0.022020 O\n0.192955 0.984217 0.772248 O\n0.044648 0.160272 0.591635 O\n0.294545 0.410265 0.341564 O\n0.544508 0.660208 0.091522 O\n0.794561 0.910252 0.841601 O\n0.622475 0.182614 0.092384 F\n0.872471 0.432623 0.842301 F\n0.122459 0.682608 0.592371 F\n0.372539 0.932548 0.342291 F\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.570050367944831,
"density_atomic": 0.11083570662576576,
"volume": 541.3417916176475,
"volume_molar": 5.433394113986769,
"formula_full": "Li32 Mn4 O20 F4",
"formula_reduced": "Li8MnO5F",
"formula_anonymous": "ABC5D8",
"energy": -336.82275453,
"energy_per_atom": -5.6137125755,
"energy_above_hull": null,
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"energy_uncorrected": -314.56275453,
"band_gap": 1.7231,
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"is_magnetic": true,
"total_magnetization": 0.0003142,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.398000Z",
"spacegroup": 1
},
{
"id": "mp-1174553",
"created_at": "2022-09-04T14:43:12.638054Z",
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"formula_full": "Li5 Mn3 O8",
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{
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},
{
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"created_at": "2022-09-04T14:43:11.374998Z",
"structure_string": "Cl4 O20\n1.0\n8.729043 0.000000 0.000000\n0.000000 5.013527 0.000000\n0.000000 3.488941 8.549247\nCl O\n4 20\ndirect\n0.962910 0.407814 0.278485 Cl\n0.037090 0.592186 0.721515 Cl\n0.462910 0.592186 0.221515 Cl\n0.537090 0.407814 0.778485 Cl\n0.617861 0.724252 0.195599 O\n0.382139 0.275748 0.804401 O\n0.117861 0.275748 0.304401 O\n0.882139 0.724252 0.695599 O\n0.385856 0.663684 0.074454 O\n0.614144 0.336316 0.925546 O\n0.885856 0.336316 0.425546 O\n0.114144 0.663684 0.574454 O\n0.874898 0.302979 0.172830 O\n0.125102 0.697021 0.827170 O\n0.374898 0.697021 0.327170 O\n0.625102 0.302979 0.672830 O\n0.694105 0.994387 0.318631 O\n0.305895 0.005613 0.681369 O\n0.194105 0.005613 0.181369 O\n0.805895 0.994387 0.818631 O\n0.978566 0.721391 0.196176 O\n0.021434 0.278609 0.803824 O\n0.478566 0.278609 0.303824 O\n0.521434 0.721391 0.696176 O\n",
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{
"id": "mp-1048030",
"created_at": "2022-09-04T14:43:15.566393Z",
"structure_string": "Zn2 Ni6 P6 O26\n1.0\n6.228177 0.000000 0.000000\n0.000000 7.399797 0.000000\n0.000000 1.795047 10.250226\nZn Ni P O\n2 6 6 26\ndirect\n0.750000 0.371466 0.148075 Zn\n0.250000 0.628534 0.851925 Zn\n0.250000 0.639172 0.204518 Ni\n0.750000 0.360828 0.795482 Ni\n0.250000 0.236130 0.442821 Ni\n0.500000 0.000000 0.000000 Ni\n0.750000 0.763870 0.557179 Ni\n0.000000 0.000000 0.000000 Ni\n0.250000 0.793243 0.484198 P\n0.750000 0.206757 0.515802 P\n0.250000 0.263898 0.765275 P\n0.750000 0.736102 0.234725 P\n0.750000 0.684935 0.875533 P\n0.250000 0.315065 0.124467 P\n0.750000 0.629702 0.737950 O\n0.559362 0.239814 0.419045 O\n0.250000 0.199682 0.634870 O\n0.537388 0.786972 0.892576 O\n0.750000 0.351695 0.605227 O\n0.750000 0.126192 0.904069 O\n0.250000 0.648305 0.394773 O\n0.037388 0.213028 0.107424 O\n0.250000 0.984862 0.399282 O\n0.750000 0.015138 0.600718 O\n0.063042 0.394956 0.789720 O\n0.250000 0.873808 0.095931 O\n0.563042 0.605044 0.210280 O\n0.750000 0.489657 0.961751 O\n0.750000 0.800318 0.365130 O\n0.462612 0.213028 0.107424 O\n0.940638 0.239814 0.419045 O\n0.440638 0.760186 0.580955 O\n0.436958 0.394956 0.789720 O\n0.250000 0.370298 0.262050 O\n0.750000 0.908339 0.123962 O\n0.250000 0.091661 0.876038 O\n0.936958 0.605044 0.210280 O\n0.962612 0.786972 0.892576 O\n0.059362 0.760186 0.580955 O\n0.250000 0.510343 0.038249 O\n",
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}
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}