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{
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"results": [
{
"id": "mp-1233039",
"created_at": "2022-09-04T14:45:59.084694Z",
"structure_string": "K2 Ba1 Mg1 Co1 N6 O12\n1.0\n6.867137 0.710541 -4.491733\n-1.568674 6.723221 -4.491733\n-0.449974 -0.631315 8.342144\nK Ba Mg Co N O\n2 1 1 1 6 12\ndirect\n0.295818 0.795818 0.500000 K\n0.795819 0.295819 0.500000 K\n0.602021 0.602021 0.000000 Ba\n0.350270 0.350270 0.000000 Mg\n0.993764 0.993764 0.000000 Co\n0.196558 0.785612 0.000000 N\n0.785613 0.196559 0.000001 N\n0.195053 0.195054 0.441423 N\n0.753631 0.753631 0.558577 N\n0.157611 0.157612 0.999999 N\n0.841558 0.841558 0.000000 N\n0.614524 0.157244 0.802043 O\n0.812481 0.355202 0.197958 O\n0.157244 0.614524 0.802043 O\n0.355201 0.812481 0.197957 O\n0.325886 0.111794 0.000001 O\n0.596013 0.596014 0.396520 O\n0.891940 0.678206 0.000000 O\n0.678207 0.891940 0.000000 O\n0.801159 0.801159 0.473531 O\n0.327627 0.327627 0.526469 O\n0.199493 0.199494 0.603480 O\n0.111793 0.325885 0.000000 O\n",
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"Mg",
"Co",
"N",
"O"
],
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"density": 2.663325540869617,
"density_atomic": 0.06417858915273257,
"volume": 358.3749705881578,
"volume_molar": 9.383410946707592,
"formula_full": "K2 Ba1 Mg1 Co1 N6 O12",
"formula_reduced": "K2BaMgCo(NO2)6",
"formula_anonymous": "ABCD2E6F12",
"energy": -146.95028806,
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"spacegroup": 42
},
{
"id": "mp-707509",
"created_at": "2022-09-04T14:47:25.922846Z",
"structure_string": "Cu4 H24 Se8 N4 Cl4 O24\n1.0\n7.424937 0.000000 0.000000\n0.000000 9.064819 0.000000\n0.000000 0.000000 12.277478\nCu H Se N Cl O\n4 24 8 4 4 24\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.389326 0.946404 0.074592 H\n0.110674 0.446404 0.425408 H\n0.610674 0.053596 0.574592 H\n0.889326 0.553596 0.925408 H\n0.610674 0.053596 0.925408 H\n0.889326 0.553596 0.574592 H\n0.389326 0.946404 0.425408 H\n0.110674 0.446404 0.074592 H\n0.312473 0.718697 0.250000 H\n0.187527 0.218697 0.250000 H\n0.687527 0.281303 0.750000 H\n0.812473 0.781303 0.750000 H\n0.178464 0.572171 0.250000 H\n0.321536 0.072171 0.250000 H\n0.821536 0.427829 0.750000 H\n0.678464 0.927829 0.750000 H\n0.120011 0.726918 0.319234 H\n0.379989 0.226918 0.180766 H\n0.879989 0.273082 0.819234 H\n0.620011 0.773082 0.680766 H\n0.879989 0.273082 0.680766 H\n0.620011 0.773082 0.819234 H\n0.120011 0.726918 0.180766 H\n0.379989 0.226918 0.319234 H\n0.657414 0.808425 0.076330 Se\n0.842586 0.308425 0.423670 Se\n0.342586 0.191575 0.576330 Se\n0.157414 0.691575 0.923670 Se\n0.342586 0.191575 0.923670 Se\n0.157414 0.691575 0.576330 Se\n0.657414 0.808425 0.423670 Se\n0.842586 0.308425 0.076330 Se\n0.180149 0.685916 0.250000 N\n0.319851 0.185916 0.250000 N\n0.819851 0.314084 0.750000 N\n0.680149 0.814084 0.750000 N\n0.549352 0.520408 0.250000 Cl\n0.950648 0.020408 0.250000 Cl\n0.450648 0.479592 0.750000 Cl\n0.049352 0.979592 0.750000 Cl\n0.559222 0.709318 0.971405 O\n0.940778 0.209318 0.528595 O\n0.440778 0.290682 0.471405 O\n0.059222 0.790682 0.028595 O\n0.440778 0.290682 0.028595 O\n0.059222 0.790682 0.471405 O\n0.559222 0.709318 0.528595 O\n0.940778 0.209318 0.971405 O\n0.737860 0.956569 0.000693 O\n0.762140 0.456569 0.499307 O\n0.262140 0.043431 0.500693 O\n0.237860 0.543431 0.999307 O\n0.262140 0.043431 0.999307 O\n0.237860 0.543431 0.500693 O\n0.737860 0.956569 0.499307 O\n0.762140 0.456569 0.000693 O\n0.461935 0.893015 0.133615 O\n0.038065 0.393015 0.366385 O\n0.538065 0.106985 0.633615 O\n0.961935 0.606985 0.866385 O\n0.538065 0.106985 0.866385 O\n0.961935 0.606985 0.633615 O\n0.461935 0.893015 0.366385 O\n0.038065 0.393015 0.133615 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
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"H",
"Se",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-H-N-O-Se",
"density": 2.997930856169239,
"density_atomic": 0.08229014701949763,
"volume": 826.3443736938304,
"volume_molar": 7.318179609732778,
"formula_full": "Cu4 H24 Se8 N4 Cl4 O24",
"formula_reduced": "CuH6Se2NClO6",
"formula_anonymous": "ABCD2E6F6",
"energy": -354.93427391999995,
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"updated_at": "2021-11-28T01:38:12.281000Z",
"spacegroup": 62
},
{
"id": "mp-1199675",
"created_at": "2022-09-04T14:42:55.137476Z",
"structure_string": "Fe4 P4 H24 C8 S4 O28\n1.0\n0.000000 7.498606 0.000000\n-0.017431 0.000000 9.997524\n11.331361 0.000000 -4.571029\nFe P H C S O\n4 4 24 8 4 28\ndirect\n0.366903 0.259009 0.996025 Fe\n0.866903 0.240991 0.003975 Fe\n0.633097 0.740991 0.003975 Fe\n0.133097 0.759009 0.996025 Fe\n0.380711 0.467398 0.847518 P\n0.880711 0.032602 0.152482 P\n0.619289 0.532602 0.152482 P\n0.119289 0.967398 0.847518 P\n0.455443 0.347730 0.643346 H\n0.955443 0.152270 0.356654 H\n0.544557 0.652270 0.356654 H\n0.044557 0.847730 0.643346 H\n0.371098 0.526383 0.673495 H\n0.871098 0.973617 0.326505 H\n0.628902 0.473617 0.326505 H\n0.128902 0.026383 0.673495 H\n0.612141 0.079030 0.997571 H\n0.112141 0.420970 0.002429 H\n0.387859 0.920970 0.002429 H\n0.887859 0.579030 0.997571 H\n0.864409 0.443499 0.623381 H\n0.364409 0.056501 0.376619 H\n0.135591 0.556501 0.376619 H\n0.635591 0.943499 0.623381 H\n0.977957 0.538729 0.761208 H\n0.477957 0.961271 0.238792 H\n0.022043 0.461271 0.238792 H\n0.522043 0.038729 0.761208 H\n0.039729 0.570292 0.630238 H\n0.539729 0.929708 0.369762 H\n0.960271 0.429708 0.369762 H\n0.460271 0.070292 0.630238 H\n0.990954 0.490730 0.664860 C\n0.490954 0.009270 0.335140 C\n0.009046 0.509270 0.335140 C\n0.509046 0.990730 0.664860 C\n0.352124 0.426743 0.690760 C\n0.852124 0.073257 0.309240 C\n0.647876 0.573257 0.309240 C\n0.147876 0.926743 0.690760 C\n0.145043 0.345424 0.623645 S\n0.645043 0.154576 0.376355 S\n0.854957 0.654576 0.376355 S\n0.354957 0.845424 0.623645 S\n0.401037 0.322719 0.862766 O\n0.901037 0.177281 0.137234 O\n0.598963 0.677281 0.137234 O\n0.098963 0.822719 0.862766 O\n0.555435 0.554898 0.880160 O\n0.055435 0.945102 0.119840 O\n0.444565 0.445102 0.119840 O\n0.944565 0.054898 0.880160 O\n0.215285 0.551913 0.915077 O\n0.715285 0.948087 0.084923 O\n0.784715 0.448087 0.084923 O\n0.284715 0.051913 0.915077 O\n0.087383 0.240322 0.672371 O\n0.587383 0.259678 0.327629 O\n0.912617 0.759678 0.327629 O\n0.412617 0.740322 0.672371 O\n0.174129 0.294493 0.496381 O\n0.674129 0.205507 0.503619 O\n0.825871 0.705507 0.503619 O\n0.325871 0.794493 0.496381 O\n0.611194 0.171215 0.986703 O\n0.111194 0.328785 0.013297 O\n0.388806 0.828785 0.013297 O\n0.888806 0.671215 0.986703 O\n0.323543 0.208012 0.144905 O\n0.823543 0.291988 0.855095 O\n0.676457 0.791988 0.855095 O\n0.176457 0.708012 0.144905 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
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"P",
"H",
"C",
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"O"
],
"chemical_system": "C-Fe-H-O-P-S",
"density": 2.041806390864731,
"density_atomic": 0.08481701653441939,
"volume": 848.8862605864219,
"volume_molar": 7.1001563201131574,
"formula_full": "Fe4 P4 H24 C8 S4 O28",
"formula_reduced": "FePH6C2SO7",
"formula_anonymous": "ABCD2E6F7",
"energy": -436.79936557,
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"band_gap": 0.0108999999999999,
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"updated_at": "2021-11-28T01:35:58.249000Z",
"spacegroup": 14
},
{
"id": "mp-1199733",
"created_at": "2022-09-04T14:45:04.762907Z",
"structure_string": "Ir4 C4 S4 N24 Cl8 O32\n1.0\n15.755619 0.000000 0.000000\n0.000000 7.503374 0.000000\n0.000000 7.304727 11.744234\nIr C S N Cl O\n4 4 4 24 8 32\ndirect\n0.862312 0.872453 0.243321 Ir\n0.362312 0.127547 0.256679 Ir\n0.137688 0.127547 0.756679 Ir\n0.637688 0.872453 0.743321 Ir\n0.079848 0.691785 0.228405 C\n0.579848 0.308215 0.271595 C\n0.920152 0.308215 0.771595 C\n0.420152 0.691785 0.728405 C\n0.994224 0.550278 0.277691 S\n0.494224 0.449722 0.222309 S\n0.005776 0.449722 0.722309 S\n0.505776 0.550278 0.777691 S\n0.783329 0.030112 0.244339 N\n0.283329 0.969888 0.255661 N\n0.216671 0.969888 0.755661 N\n0.716671 0.030112 0.744339 N\n0.967000 0.995508 0.264228 N\n0.467000 0.004492 0.235772 N\n0.033000 0.004492 0.735772 N\n0.533000 0.995508 0.764228 N\n0.809884 0.625485 0.271094 N\n0.309884 0.374515 0.228906 N\n0.190116 0.374515 0.728906 N\n0.690116 0.625485 0.771094 N\n0.891980 0.984323 0.091594 N\n0.391980 0.015677 0.408406 N\n0.108020 0.015677 0.908406 N\n0.608020 0.984323 0.591594 N\n0.882548 0.675638 0.424797 N\n0.382548 0.324362 0.075203 N\n0.117452 0.324362 0.575203 N\n0.617452 0.675638 0.924797 N\n0.143854 0.789271 0.191112 N\n0.643854 0.210729 0.308888 N\n0.856146 0.210729 0.808888 N\n0.356146 0.789271 0.691112 N\n0.130524 0.376118 0.013359 Cl\n0.630524 0.623882 0.486641 Cl\n0.869476 0.623882 0.986641 Cl\n0.369476 0.376118 0.513359 Cl\n0.137803 0.894276 0.484899 Cl\n0.637803 0.105724 0.015101 Cl\n0.862197 0.105724 0.515101 Cl\n0.362197 0.894276 0.984899 Cl\n0.203429 0.287924 0.986589 O\n0.703429 0.712076 0.513411 O\n0.796571 0.712076 0.013411 O\n0.296571 0.287924 0.486589 O\n0.054264 0.258165 0.018628 O\n0.554264 0.741835 0.481372 O\n0.945736 0.741835 0.981372 O\n0.445736 0.258165 0.518628 O\n0.142646 0.366627 0.119139 O\n0.642646 0.633373 0.380861 O\n0.857354 0.633373 0.880861 O\n0.357354 0.366627 0.619139 O\n0.119991 0.593552 0.917724 O\n0.619991 0.406448 0.582276 O\n0.880009 0.406448 0.082276 O\n0.380009 0.593552 0.417724 O\n0.062823 0.791166 0.471336 O\n0.562823 0.208834 0.028664 O\n0.937177 0.208834 0.528664 O\n0.437177 0.791166 0.971336 O\n0.213554 0.775518 0.491597 O\n0.713554 0.224482 0.008403 O\n0.786446 0.224482 0.508403 O\n0.286446 0.775518 0.991597 O\n0.143256 0.109010 0.390619 O\n0.643256 0.890990 0.109381 O\n0.856744 0.890990 0.609381 O\n0.356744 0.109010 0.890619 O\n0.128903 0.883492 0.593286 O\n0.628903 0.116508 0.906714 O\n0.871097 0.116508 0.406714 O\n0.371097 0.883492 0.093286 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
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"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Ir-N-O-S",
"density": 2.4840225559966855,
"density_atomic": 0.054738996587384195,
"volume": 1388.4068897513528,
"volume_molar": 11.001554897679538,
"formula_full": "Ir4 C4 S4 N24 Cl8 O32",
"formula_reduced": "IrCSN6(ClO4)2",
"formula_anonymous": "ABCD2E6F8",
"energy": -398.96179788,
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"updated_at": "2021-11-28T01:36:45.501000Z",
"spacegroup": 14
},
{
"id": "mp-569292",
"created_at": "2022-09-04T14:42:08.648394Z",
"structure_string": "Zr4 Cu4 H32 C8 N4 Cl24\n1.0\n9.807090 0.000000 0.000000\n0.000000 10.669302 0.000000\n0.000000 4.273213 11.902918\nZr Cu H C N Cl\n4 4 32 8 4 24\ndirect\n0.752856 0.250530 0.500662 Zr\n0.247144 0.749470 0.499338 Zr\n0.747144 0.250530 0.000662 Zr\n0.252856 0.749470 0.999338 Zr\n0.299609 0.744330 0.260750 Cu\n0.200391 0.744330 0.760750 Cu\n0.799609 0.255670 0.239250 Cu\n0.700391 0.255670 0.739250 Cu\n0.607065 0.616023 0.702920 H\n0.842830 0.673673 0.362832 H\n0.625848 0.825569 0.556607 H\n0.713263 0.787858 0.285341 H\n0.157170 0.326327 0.637168 H\n0.342830 0.326327 0.137168 H\n0.786737 0.787858 0.785341 H\n0.892935 0.616023 0.202920 H\n0.726228 0.601997 0.223686 H\n0.374152 0.174431 0.443393 H\n0.273772 0.398003 0.776314 H\n0.392935 0.383977 0.297080 H\n0.657170 0.673673 0.862832 H\n0.286737 0.212142 0.714659 H\n0.692393 0.819795 0.075549 H\n0.107065 0.383977 0.797080 H\n0.776746 0.698836 0.027386 H\n0.109672 0.177407 0.748619 H\n0.226228 0.398003 0.276314 H\n0.125848 0.174431 0.943393 H\n0.723254 0.698836 0.527386 H\n0.307607 0.180205 0.924451 H\n0.807607 0.819795 0.575549 H\n0.773772 0.601997 0.723686 H\n0.276746 0.301164 0.472614 H\n0.390328 0.177407 0.248619 H\n0.192393 0.180205 0.424451 H\n0.213263 0.212142 0.214659 H\n0.890328 0.822593 0.251381 H\n0.223254 0.301164 0.972614 H\n0.609672 0.822593 0.751381 H\n0.874152 0.825569 0.056607 H\n0.313301 0.255780 0.219114 C\n0.186699 0.255780 0.719114 C\n0.813301 0.744220 0.280886 C\n0.715121 0.760549 0.580763 C\n0.686699 0.744220 0.780886 C\n0.284879 0.239451 0.419237 C\n0.215121 0.239451 0.919237 C\n0.784879 0.760549 0.080763 C\n0.195399 0.329170 0.800750 N\n0.695399 0.670830 0.699250 N\n0.304601 0.329170 0.300750 N\n0.804601 0.670830 0.199250 N\n0.080841 0.917286 0.406480 Cl\n0.161312 0.598324 0.395477 Cl\n0.573114 0.148221 0.645364 Cl\n0.426886 0.851779 0.354636 Cl\n0.427930 0.645180 0.155524 Cl\n0.073114 0.851779 0.854636 Cl\n0.663053 0.115162 0.386528 Cl\n0.838688 0.401676 0.604523 Cl\n0.836947 0.115162 0.886528 Cl\n0.336947 0.884838 0.613472 Cl\n0.927930 0.354820 0.344476 Cl\n0.163053 0.884838 0.113472 Cl\n0.580841 0.082714 0.093520 Cl\n0.072070 0.645180 0.655524 Cl\n0.419159 0.917286 0.906480 Cl\n0.096251 0.563782 0.105330 Cl\n0.919159 0.082714 0.593520 Cl\n0.903749 0.436218 0.894670 Cl\n0.572070 0.354820 0.844476 Cl\n0.338688 0.598324 0.895477 Cl\n0.596251 0.436218 0.394670 Cl\n0.661312 0.401676 0.104523 Cl\n0.926886 0.148221 0.145364 Cl\n0.403749 0.563782 0.605330 Cl\n",
"nsites": 76,
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"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-Zr",
"density": 2.205660206055684,
"density_atomic": 0.06102165489914021,
"volume": 1245.4595032798895,
"volume_molar": 9.868858473198916,
"formula_full": "Zr4 Cu4 H32 C8 N4 Cl24",
"formula_reduced": "ZrCuH8C2NCl6",
"formula_anonymous": "ABCD2E6F8",
"energy": -383.81349907999993,
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"updated_at": "2021-11-28T01:35:35.868000Z",
"spacegroup": 14
},
{
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},
{
"id": "mp-686689",
"created_at": "2022-09-04T14:44:30.824045Z",
"structure_string": "Y8 Be4 Al4 B4 O28\n1.0\n7.405033 0.000000 0.000000\n0.000000 7.519581 0.000000\n0.000000 0.000000 10.064768\nY Be Al B O\n8 4 4 4 28\ndirect\n0.071850 0.281676 0.105182 Y\n0.501793 0.774077 0.269113 Y\n0.928150 0.781676 0.394818 Y\n0.498207 0.274077 0.230887 Y\n0.998207 0.225923 0.769113 Y\n0.428150 0.718324 0.605182 Y\n0.001793 0.725923 0.730887 Y\n0.571850 0.218324 0.894818 Y\n0.416313 0.858679 0.886162 Be\n0.583687 0.358679 0.613838 Be\n0.083687 0.141321 0.386162 Be\n0.916313 0.641321 0.113838 Be\n0.764691 0.921054 0.012728 Al\n0.735309 0.078946 0.512728 Al\n0.235309 0.421054 0.487272 Al\n0.264690 0.578946 0.987272 Al\n0.824739 0.530291 0.939842 B\n0.175261 0.030291 0.560158 B\n0.675261 0.469709 0.439842 B\n0.324739 0.969709 0.060158 B\n0.724096 0.543110 0.323021 O\n0.414543 0.406362 0.048886 O\n0.800573 0.801074 0.172326 O\n0.620203 0.088212 0.096674 O\n0.115853 0.588352 0.137204 O\n0.308935 0.047387 0.936237 O\n0.891502 0.708790 0.945472 O\n0.108498 0.208790 0.554528 O\n0.691065 0.547387 0.563763 O\n0.884147 0.088352 0.362796 O\n0.379797 0.588212 0.403326 O\n0.199427 0.301074 0.327674 O\n0.585457 0.906362 0.451114 O\n0.275904 0.043110 0.176979 O\n0.775904 0.456890 0.823021 O\n0.384147 0.411648 0.637204 O\n0.879797 0.911788 0.596674 O\n0.699427 0.198926 0.672326 O\n0.085457 0.593638 0.548886 O\n0.608498 0.291210 0.445472 O\n0.191065 0.952613 0.436237 O\n0.391502 0.791210 0.054528 O\n0.808935 0.452613 0.063763 O\n0.914543 0.093638 0.951114 O\n0.300573 0.698926 0.827674 O\n0.120203 0.411788 0.903326 O\n0.615853 0.911648 0.862796 O\n0.224096 0.956890 0.676979 O\n",
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"formula_full": "Y8 Be4 Al4 B4 O28",
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},
{
"id": "mp-768508",
"created_at": "2022-09-04T14:44:30.182378Z",
"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n5.085502 0.000000 0.000000\n-0.700162 8.463157 0.000000\n-0.815199 -1.498797 12.682981\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.749800 0.204430 0.439214 Li\n0.595749 0.250600 0.206794 Li\n0.721435 0.271343 0.981867 Li\n0.757107 0.945875 0.783361 Li\n0.619256 0.298614 0.667077 Li\n0.349552 0.806649 0.198294 Li\n0.222224 0.780052 0.426350 Li\n0.258389 0.778265 0.930028 Li\n0.794305 0.680876 0.086575 Fe\n0.767544 0.689687 0.588953 Fe\n0.159203 0.373245 0.330323 Fe\n0.169131 0.366549 0.829288 Fe\n0.689852 0.604268 0.330985 P\n0.703569 0.600614 0.831619 P\n0.258775 0.449578 0.085543 P\n0.232286 0.450997 0.585559 P\n0.720581 0.969096 0.082194 C\n0.653456 0.969514 0.573223 C\n0.217182 0.079057 0.327321 C\n0.291474 0.085223 0.843789 C\n0.951239 0.918289 0.099428 O\n0.799135 0.440874 0.295841 O\n0.855830 0.687288 0.430197 O\n0.870686 0.930708 0.622221 O\n0.813544 0.440410 0.791854 O\n0.872713 0.680077 0.931880 O\n0.696220 0.708711 0.239378 O\n0.676832 0.113836 0.082135 O\n0.719707 0.716793 0.747378 O\n0.617784 0.113046 0.561200 O\n0.555406 0.474931 0.060518 O\n0.417945 0.192237 0.337123 O\n0.533808 0.485058 0.570156 O\n0.460902 0.214254 0.852445 O\n0.523549 0.852003 0.065484 O\n0.394298 0.574647 0.357263 O\n0.483693 0.847723 0.540698 O\n0.409126 0.569245 0.857616 O\n0.254914 0.933693 0.323163 O\n0.243598 0.342390 0.175431 O\n0.372602 0.948776 0.846378 O\n0.223077 0.338663 0.674122 O\n0.151549 0.612499 0.121425 O\n0.985306 0.134267 0.321230 O\n0.086832 0.362056 0.482800 O\n0.107798 0.606583 0.616922 O\n0.043956 0.114679 0.830442 O\n0.090945 0.370505 0.985359 O\n",
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}
]
}