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{
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"results": [
{
"id": "mp-1173545",
"created_at": "2022-09-04T14:40:26.682453Z",
"structure_string": "Rb4 Mn2 V4 Cl4 O12\n1.0\n7.761102 0.000000 7.761102\n1.458237 5.220422 -1.458237\n-2.764359 0.746860 10.525461\nRb Mn V Cl O\n4 2 4 4 12\ndirect\n0.200247 0.370013 0.742577 Rb\n0.445601 0.629632 0.252291 Rb\n0.697892 0.370368 0.747709 Rb\n0.942824 0.629987 0.257423 Rb\n0.308817 0.000000 0.000000 Mn\n0.810345 0.000000 0.000000 Mn\n0.131787 0.221714 0.401700 V\n0.032101 0.817980 0.600486 V\n0.632587 0.182020 0.399514 V\n0.533487 0.778286 0.598300 V\n0.040014 0.000000 0.000000 Cl\n0.300997 0.500000 0.000000 Cl\n0.539091 0.000000 0.000000 Cl\n0.800709 0.500000 0.000000 Cl\n0.036705 0.534083 0.471854 O\n0.008897 0.062697 0.530043 O\n0.173908 0.092588 0.223877 O\n0.277215 0.227709 0.411074 O\n0.186524 0.811688 0.591940 O\n0.508559 0.465917 0.528146 O\n0.538940 0.937303 0.469957 O\n0.397785 0.907412 0.776123 O\n0.673176 0.138376 0.222464 O\n0.778464 0.188312 0.408060 O\n0.688290 0.772291 0.588926 O\n0.895641 0.861624 0.777536 O\n",
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"elements": [
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"Mn",
"V",
"Cl",
"O"
],
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"density_atomic": 0.046816598490915476,
"volume": 555.358587297733,
"volume_molar": 12.863259942237294,
"formula_full": "Rb4 Mn2 V4 Cl4 O12",
"formula_reduced": "Rb2MnV2(ClO3)2",
"formula_anonymous": "AB2C2D2E6",
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"spacegroup": 45
},
{
"id": "mp-26335",
"created_at": "2022-09-04T14:43:00.339171Z",
"structure_string": "Li2 Fe2 P8 O24\n1.0\n7.106762 4.709533 0.000000\n-7.106762 4.709533 0.000000\n0.000000 1.826795 7.526664\nLi Fe P O\n2 2 8 24\ndirect\n0.512358 0.820991 0.772331 Li\n0.820991 0.512358 0.272331 Li\n0.878429 0.139290 0.737204 Fe\n0.139290 0.878429 0.237204 Fe\n0.577344 0.240185 0.648627 P\n0.765821 0.421934 0.891203 P\n0.045376 0.203158 0.313282 P\n0.240185 0.577344 0.148627 P\n0.421934 0.765821 0.391203 P\n0.938617 0.789908 0.656850 P\n0.789908 0.938617 0.156850 P\n0.203158 0.045376 0.813282 P\n0.661530 0.371089 0.482737 O\n0.997097 0.258085 0.481992 O\n0.112372 0.873318 0.736180 O\n0.091060 0.634298 0.186401 O\n0.258085 0.997097 0.981992 O\n0.153821 0.370913 0.159968 O\n0.359816 0.896311 0.303643 O\n0.092413 0.146853 0.818126 O\n0.146853 0.092413 0.318126 O\n0.329883 0.587306 0.322014 O\n0.371089 0.661531 0.982737 O\n0.404684 0.730086 0.585788 O\n0.623222 0.822462 0.304473 O\n0.370913 0.153821 0.659968 O\n0.896311 0.359816 0.803643 O\n0.587306 0.329883 0.822014 O\n0.739477 0.987679 0.985574 O\n0.842467 0.906456 0.656098 O\n0.730086 0.404684 0.085788 O\n0.906456 0.842467 0.156098 O\n0.634298 0.091060 0.686401 O\n0.822462 0.623222 0.804473 O\n0.987679 0.739477 0.485574 O\n0.873318 0.112372 0.236180 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.4961016391441198,
"density_atomic": 0.07145298232820439,
"volume": 503.82781553667695,
"volume_molar": 8.428116733236623,
"formula_full": "Li2 Fe2 P8 O24",
"formula_reduced": "LiFe(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -273.92232625,
"energy_per_atom": -7.608953506944445,
"energy_above_hull": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -252.92232625,
"band_gap": 2.7007,
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"is_magnetic": true,
"total_magnetization": 10.0078243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.198000Z",
"spacegroup": 9
},
{
"id": "mp-19261",
"created_at": "2022-09-04T14:44:53.236906Z",
"structure_string": "Na6 Mn2 P2 C2 O14\n1.0\n6.825470 0.000000 0.000000\n0.000000 5.206472 0.000000\n0.000000 0.012909 9.093418\nNa Mn P C O\n6 2 2 2 14\ndirect\n0.497706 0.750003 0.742929 Na\n0.997706 0.249997 0.257071 Na\n0.502294 0.249997 0.257071 Na\n0.002294 0.750003 0.742929 Na\n0.750000 0.760265 0.085547 Na\n0.250000 0.239735 0.914453 Na\n0.250000 0.780622 0.361374 Mn\n0.750000 0.219378 0.638626 Mn\n0.750000 0.700687 0.412948 P\n0.250000 0.299313 0.587052 P\n0.250000 0.741089 0.060767 C\n0.750000 0.258911 0.939233 C\n0.250000 0.969521 0.119348 O\n0.750000 0.030479 0.880652 O\n0.250000 0.541158 0.146992 O\n0.750000 0.458842 0.853008 O\n0.250000 0.712680 0.919287 O\n0.750000 0.287320 0.080713 O\n0.932883 0.784785 0.322055 O\n0.432883 0.215215 0.677945 O\n0.067117 0.215215 0.677945 O\n0.567117 0.784785 0.322055 O\n0.750000 0.817935 0.570031 O\n0.250000 0.182065 0.429969 O\n0.250000 0.598795 0.571360 O\n0.750000 0.401205 0.428640 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.8661905977298563,
"density_atomic": 0.08045815950808974,
"volume": 323.1493257981598,
"volume_molar": 7.48481048636776,
"formula_full": "Na6 Mn2 P2 C2 O14",
"formula_reduced": "Na3MnPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -186.29845734,
"energy_per_atom": -7.165325282307692,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -173.34445734,
"band_gap": 2.0790999999999995,
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"is_magnetic": true,
"total_magnetization": 10.0081687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.827000Z",
"spacegroup": 11
},
{
"id": "mp-1045438",
"created_at": "2022-09-04T14:47:07.996347Z",
"structure_string": "Al2 Fe4 S8\n1.0\n-3.473729 3.507506 4.789861\n3.473729 -3.507506 4.789861\n3.473729 3.507506 -4.789861\nAl Fe S\n2 4 8\ndirect\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.284836 0.752489 0.532348 S\n0.260162 0.766977 0.006815 S\n0.720141 0.752489 0.967652 S\n0.739838 0.746653 0.506815 S\n0.279859 0.247511 0.032348 S\n0.739838 0.233023 0.993185 S\n0.260162 0.253347 0.493185 S\n0.715164 0.247511 0.467652 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"Fe",
"S"
],
"chemical_system": "Al-Fe-S",
"density": 3.7975344653623595,
"density_atomic": 0.05997230995425967,
"volume": 233.44106656351357,
"volume_molar": 10.041535442928629,
"formula_full": "Al2 Fe4 S8",
"formula_reduced": "Al(FeS2)2",
"formula_anonymous": "AB2C4",
"energy": -85.1290731,
"energy_per_atom": -6.0806480785714285,
"energy_above_hull": null,
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"energy_uncorrected": -81.1050731,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.064000Z",
"spacegroup": 74
},
{
"id": "mp-1194493",
"created_at": "2022-09-04T14:44:08.177551Z",
"structure_string": "Pt2 S4 N2 O18\n1.0\n7.662609 0.000000 0.000000\n-1.414065 7.600321 0.000000\n-2.708681 -2.232383 6.989456\nPt S N O\n2 4 2 18\ndirect\n0.632745 0.956197 0.125483 Pt\n0.367255 0.043803 0.874517 Pt\n0.718350 0.381318 0.175169 S\n0.281650 0.618682 0.824831 S\n0.699542 0.957769 0.750373 S\n0.300458 0.042231 0.249627 S\n0.724443 0.473193 0.724533 N\n0.275557 0.526807 0.275467 N\n0.548529 0.300098 0.968999 O\n0.451471 0.699902 0.031001 O\n0.805513 0.217140 0.210901 O\n0.194487 0.782860 0.789099 O\n0.637757 0.435899 0.313360 O\n0.362243 0.564101 0.686640 O\n0.864656 0.517943 0.162366 O\n0.135344 0.482057 0.837634 O\n0.709113 0.817634 0.602196 O\n0.290887 0.182366 0.397804 O\n0.822579 0.143831 0.806623 O\n0.177421 0.856169 0.193377 O\n0.742216 0.884628 0.929374 O\n0.257784 0.115372 0.070626 O\n0.481823 0.961894 0.685423 O\n0.518177 0.038106 0.314577 O\n0.837828 0.892275 0.317135 O\n0.162172 0.107725 0.682865 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Pt",
"S",
"N",
"O"
],
"chemical_system": "N-O-Pt-S",
"density": 3.403982696324569,
"density_atomic": 0.06387359675841585,
"volume": 407.05395217272303,
"volume_molar": 9.4282161419171,
"formula_full": "Pt2 S4 N2 O18",
"formula_reduced": "PtS2NO9",
"formula_anonymous": "ABC2D9",
"energy": -151.90486767000002,
"energy_per_atom": -5.842494910384616,
"energy_above_hull": null,
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"energy_uncorrected": -139.53886767,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:34.239000Z",
"spacegroup": 2
},
{
"id": "mp-755012",
"created_at": "2022-09-04T14:40:24.650592Z",
"structure_string": "Li4 Ti3 Mn2 Sn3 O16\n1.0\n6.162554 0.014606 0.006193\n-3.068626 5.315039 -0.000017\n0.008317 0.004775 10.041546\nLi Ti Mn Sn O\n4 3 2 3 16\ndirect\n0.340455 0.670248 0.885953 Li\n0.976715 0.988353 0.996518 Li\n0.984679 0.992352 0.501484 Li\n0.672581 0.336295 0.391417 Li\n0.661284 0.830652 0.218914 Ti\n0.832003 0.169849 0.716056 Ti\n0.831920 0.662254 0.716028 Ti\n0.338863 0.669446 0.501200 Mn\n0.671596 0.335816 0.996668 Mn\n0.168477 0.831431 0.214478 Sn\n0.168483 0.337066 0.214480 Sn\n0.338398 0.169195 0.714543 Sn\n0.145416 0.837868 0.605292 O\n0.033384 0.516708 0.334883 O\n0.346455 0.673231 0.099913 O\n0.989209 0.994614 0.319919 O\n0.988015 0.994023 0.815426 O\n0.145410 0.307547 0.605295 O\n0.497842 0.971391 0.328051 O\n0.497838 0.526475 0.328055 O\n0.305186 0.152596 0.097809 O\n0.689763 0.844854 0.612415 O\n0.529289 0.494973 0.827876 O\n0.529294 0.034328 0.827874 O\n0.684293 0.342156 0.604331 O\n0.833064 0.687322 0.106389 O\n0.967022 0.483510 0.820191 O\n0.833063 0.145745 0.106384 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Sn",
"O"
],
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"density": 4.504173943899611,
"density_atomic": 0.08501525470923568,
"volume": 329.3526567174797,
"volume_molar": 7.083600208687937,
"formula_full": "Li4 Ti3 Mn2 Sn3 O16",
"formula_reduced": "Li4Ti3Mn2Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -212.67718037,
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"updated_at": "2021-11-28T01:34:53.144000Z",
"spacegroup": 8
},
{
"id": "mp-504259",
"created_at": "2022-09-04T14:47:45.395404Z",
"structure_string": "Mo8 P18 O64\n1.0\n14.403897 0.000000 0.000000\n0.000000 14.403897 0.000000\n0.000000 0.000000 6.504376\nMo P O\n8 18 64\ndirect\n0.696185 0.386493 0.871901 Mo\n0.803815 0.886493 0.628099 Mo\n0.613507 0.696185 0.128099 Mo\n0.886493 0.196185 0.371901 Mo\n0.386493 0.303815 0.128099 Mo\n0.113507 0.803815 0.371901 Mo\n0.303815 0.613507 0.871901 Mo\n0.196185 0.113507 0.628099 Mo\n0.804436 0.560539 0.117189 P\n0.394748 0.249619 0.639721 P\n0.304436 0.939461 0.382811 P\n0.695564 0.060539 0.382811 P\n0.560539 0.195564 0.882811 P\n0.439461 0.804436 0.882811 P\n0.894748 0.250381 0.860279 P\n0.605252 0.750381 0.639721 P\n0.060539 0.304436 0.617189 P\n0.749619 0.894748 0.139721 P\n0.500000 0.500000 0.000000 P\n0.105252 0.749619 0.860279 P\n0.939461 0.695564 0.617189 P\n0.249619 0.605252 0.360279 P\n0.250381 0.105252 0.139721 P\n0.000000 0.000000 0.500000 P\n0.750381 0.394748 0.360279 P\n0.195564 0.439461 0.117189 P\n0.598248 0.697812 0.435731 O\n0.004425 0.253104 0.440930 O\n0.083595 0.401586 0.581397 O\n0.129930 0.817214 0.685050 O\n0.238154 0.854270 0.342646 O\n0.931605 0.945671 0.638719 O\n0.995575 0.746896 0.440930 O\n0.713100 0.997326 0.179595 O\n0.802188 0.901752 0.935731 O\n0.370070 0.317214 0.814950 O\n0.197812 0.098248 0.935731 O\n0.401586 0.916405 0.418603 O\n0.671403 0.832574 0.629800 O\n0.753104 0.504425 0.940930 O\n0.171403 0.667426 0.870200 O\n0.997326 0.286900 0.820405 O\n0.901586 0.583595 0.081397 O\n0.761846 0.145730 0.342646 O\n0.786900 0.497326 0.320405 O\n0.504425 0.246896 0.059070 O\n0.332574 0.171403 0.129800 O\n0.354270 0.738154 0.842646 O\n0.854270 0.761846 0.657354 O\n0.497326 0.213100 0.679595 O\n0.870070 0.182786 0.685050 O\n0.328597 0.167426 0.629800 O\n0.145730 0.238154 0.657354 O\n0.945671 0.068395 0.361281 O\n0.817214 0.870070 0.314950 O\n0.431605 0.554329 0.861281 O\n0.583595 0.098414 0.918603 O\n0.682786 0.370070 0.185050 O\n0.697812 0.401752 0.564269 O\n0.502674 0.786900 0.679595 O\n0.916405 0.598414 0.581397 O\n0.445671 0.431605 0.138719 O\n0.495575 0.753104 0.059070 O\n0.828597 0.332574 0.870200 O\n0.554329 0.568395 0.138719 O\n0.667426 0.828597 0.129800 O\n0.261846 0.354270 0.157354 O\n0.167426 0.671403 0.370200 O\n0.568395 0.445671 0.861281 O\n0.253104 0.995575 0.559070 O\n0.246896 0.495575 0.940930 O\n0.098248 0.802188 0.064269 O\n0.054329 0.931605 0.361281 O\n0.002674 0.713100 0.820405 O\n0.068395 0.054329 0.638719 O\n0.401752 0.302188 0.435731 O\n0.746896 0.004425 0.559070 O\n0.317214 0.629930 0.185050 O\n0.213100 0.502674 0.320405 O\n0.901752 0.197812 0.064269 O\n0.598414 0.083595 0.418603 O\n0.182786 0.129930 0.314950 O\n0.416405 0.901586 0.918603 O\n0.738154 0.645730 0.157354 O\n0.302188 0.598248 0.564269 O\n0.629930 0.682786 0.814950 O\n0.286900 0.002674 0.179595 O\n0.645730 0.261846 0.842646 O\n0.098414 0.416405 0.081397 O\n0.832574 0.328597 0.370200 O\n",
"nsites": 90,
"nelements": 3,
"elements": [
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"P",
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],
"chemical_system": "Mo-O-P",
"density": 2.8904681194915534,
"density_atomic": 0.06669247835157349,
"volume": 1349.4775156736487,
"volume_molar": 9.02971505760202,
"formula_full": "Mo8 P18 O64",
"formula_reduced": "Mo4P9O32",
"formula_anonymous": "A4B9C32",
"energy": -716.54989239,
"energy_per_atom": -7.961665471,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:21.531000Z",
"spacegroup": 114
},
{
"id": "mp-1384392",
"created_at": "2022-09-04T14:41:23.478968Z",
"structure_string": "Zn1 Cr4 O8\n1.0\n1.492868 7.077923 0.000000\n-1.492868 7.077923 0.000000\n0.000000 6.140736 7.163204\nZn Cr O\n1 4 8\ndirect\n0.663565 0.663565 0.804021 Zn\n0.366124 0.366124 0.437127 Cr\n0.859090 0.859090 0.792290 Cr\n0.159104 0.159104 0.163978 Cr\n0.649376 0.649376 0.504263 Cr\n0.142407 0.142407 0.383356 O\n0.544060 0.544060 0.245558 O\n0.467368 0.467368 0.714428 O\n0.863161 0.863161 0.583258 O\n0.830917 0.830917 0.344189 O\n0.212882 0.212882 0.902319 O\n0.166345 0.166345 0.646556 O\n0.779981 0.779981 0.048012 O\n",
"nsites": 13,
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"elements": [
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"Cr",
"O"
],
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"density": 4.4030090021194255,
"density_atomic": 0.08587738162896401,
"volume": 151.37862558696676,
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"formula_full": "Zn1 Cr4 O8",
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{
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{
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"structure_string": "Zn4 Fe2 Sb2 O12\n1.0\n7.739047 0.000000 0.000000\n0.000000 5.268978 0.000000\n0.000000 0.054669 5.334313\nZn Fe Sb O\n4 2 2 12\ndirect\n0.750000 0.481488 0.559246 Zn\n0.250000 0.518512 0.440754 Zn\n0.750000 0.977853 0.018861 Zn\n0.250000 0.022147 0.981139 Zn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.431979 0.680840 0.676380 O\n0.068770 0.829649 0.184521 O\n0.931979 0.319160 0.323620 O\n0.568770 0.170351 0.815479 O\n0.431230 0.829649 0.184521 O\n0.931230 0.170351 0.815479 O\n0.250000 0.133943 0.577143 O\n0.068021 0.680840 0.676380 O\n0.750000 0.612703 0.925216 O\n0.568021 0.319160 0.323620 O\n0.750000 0.866057 0.422857 O\n0.250000 0.387297 0.074784 O\n",
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{
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"structure_string": "Li6 Mn2 Co6 O16\n1.0\n-2.953764 4.949973 -0.047619\n0.004672 -3.343118 4.880192\n8.880145 4.957581 -0.027902\nLi Mn Co O\n6 2 6 16\ndirect\n0.748393 0.495355 0.245376 Li\n0.250710 0.503816 0.753823 Li\n0.995797 0.501974 0.000028 Li\n0.505607 0.499017 0.500703 Li\n0.003056 0.496521 0.496139 Li\n0.497025 0.502878 0.003927 Li\n0.995400 0.997208 0.000362 Mn\n0.505994 0.004246 0.500388 Mn\n0.497368 0.000819 0.997718 Co\n0.750594 0.999828 0.750544 Co\n0.742283 0.996088 0.244837 Co\n0.003610 0.000748 0.501451 Co\n0.249730 0.999780 0.248758 Co\n0.253064 0.999826 0.754344 Co\n0.877983 0.768520 0.116162 O\n0.406572 0.782268 0.626740 O\n0.094520 0.218018 0.873350 O\n0.621386 0.231242 0.385274 O\n0.092341 0.203983 0.380506 O\n0.596504 0.210560 0.872764 O\n0.907374 0.794062 0.623187 O\n0.402888 0.790360 0.123052 O\n0.137529 0.783748 0.394024 O\n0.631587 0.787326 0.884304 O\n0.646508 0.785089 0.392675 O\n0.133344 0.779646 0.886659 O\n0.358677 0.216554 0.610061 O\n0.860979 0.218088 0.111290 O\n0.870429 0.214684 0.614883 O\n0.362745 0.217745 0.106669 O\n",
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}