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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=11571",
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"results": [
{
"id": "mp-1235295",
"created_at": "2022-09-04T14:45:36.622715Z",
"structure_string": "Li1 V1 Fe1 P4 O14\n1.0\n4.948780 0.054460 0.127756\n0.076537 8.040566 0.007411\n-2.137626 0.005636 6.714736\nLi V Fe P O\n1 1 1 4 14\ndirect\n0.276424 0.158701 0.068507 Li\n0.213048 0.511499 0.723901 V\n0.801940 0.997786 0.280367 Fe\n0.383650 0.193828 0.500819 P\n0.247498 0.770290 0.107018 P\n0.773646 0.275226 0.886077 P\n0.607550 0.691692 0.494947 P\n0.057129 0.320093 0.848990 O\n0.173800 0.660703 0.921295 O\n0.151956 0.068316 0.472154 O\n0.269201 0.371559 0.519453 O\n0.391605 0.686838 0.614184 O\n0.584608 0.425040 0.895203 O\n0.607234 0.153831 0.711564 O\n0.443788 0.645037 0.269067 O\n0.418782 0.922982 0.085817 O\n0.538056 0.187598 0.340448 O\n0.721571 0.865138 0.491683 O\n0.834397 0.554927 0.558374 O\n0.853418 0.164673 0.070612 O\n0.984085 0.815812 0.167154 O\n",
"nsites": 21,
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"elements": [
"Li",
"V",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-V",
"density": 2.8458149053290556,
"density_atomic": 0.07796465042425929,
"volume": 269.3528398540179,
"volume_molar": 7.7241938843173035,
"formula_full": "Li1 V1 Fe1 P4 O14",
"formula_reduced": "LiVFe(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -163.99882856000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.778000Z",
"spacegroup": 1
},
{
"id": "mp-779365",
"created_at": "2022-09-04T14:45:36.677048Z",
"structure_string": "V6 O3 F15\n1.0\n5.264608 0.000000 0.000000\n-2.625381 4.758137 0.000000\n-0.166744 -0.397292 12.944996\nV O F\n6 3 15\ndirect\n0.663579 0.333047 0.330530 V\n0.686128 0.361839 0.838743 V\n0.349415 0.645522 0.169545 V\n0.325842 0.686790 0.659364 V\n0.003320 0.999654 0.501876 V\n0.999687 0.988290 0.999081 V\n0.899429 0.652354 0.911983 O\n0.515185 0.473859 0.219979 O\n0.202072 0.811230 0.564038 O\n0.869573 0.139244 0.883758 F\n0.936037 0.465173 0.718644 F\n0.803306 0.201004 0.447226 F\n0.733874 0.664840 0.419464 F\n0.731717 0.872572 0.617607 F\n0.397080 0.190871 0.947637 F\n0.598455 0.798361 0.050576 F\n0.460092 0.524786 0.774833 F\n0.267128 0.124608 0.384101 F\n0.598737 0.998983 0.246334 F\n0.267136 0.345498 0.581559 F\n0.417724 0.004936 0.756409 F\n0.072194 0.330057 0.081870 F\n0.062689 0.537234 0.280099 F\n0.139603 0.849246 0.114741 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.2703099771999153,
"density_atomic": 0.07401271562228952,
"volume": 324.2686043636022,
"volume_molar": 8.136629914693179,
"formula_full": "V6 O3 F15",
"formula_reduced": "V2OF5",
"formula_anonymous": "AB2C5",
"energy": -171.07388881,
"energy_per_atom": -7.128078700416666,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -151.88288881,
"band_gap": 1.2977,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0001074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.001000Z",
"spacegroup": 1
},
{
"id": "mp-1250508",
"created_at": "2022-09-04T14:45:36.700030Z",
"structure_string": "Rb4 Al12 Cd4 Si12 O48\n1.0\n12.378628 0.074888 -0.010660\n0.074558 12.392970 0.012929\n-0.009527 0.013704 12.262094\nRb Al Cd Si O\n4 12 4 12 48\ndirect\n0.012074 0.533809 0.531841 Rb\n0.483756 0.523816 0.030535 Rb\n0.471859 0.041271 0.471910 Rb\n0.469769 0.747830 0.752842 Rb\n0.001640 0.189081 0.623601 Al\n0.368093 0.808492 0.001054 Al\n0.617813 0.016318 0.192936 Al\n0.616135 0.193063 0.983667 Al\n0.625735 0.989608 0.807095 Al\n0.621994 0.810774 0.013623 Al\n0.833591 0.001227 0.361553 Al\n0.838155 0.000413 0.635869 Al\n0.825806 0.370380 0.993309 Al\n0.835523 0.637509 0.008630 Al\n0.006348 0.632367 0.822754 Al\n0.001626 0.808323 0.373554 Al\n0.796374 0.179562 0.189364 Cd\n0.797526 0.200094 0.815426 Cd\n0.794387 0.803434 0.185801 Cd\n0.814072 0.830018 0.813740 Cd\n0.011500 0.185196 0.363719 Si\n0.998768 0.365387 0.179238 Si\n0.007609 0.378067 0.804172 Si\n0.021184 0.814587 0.633470 Si\n0.185057 0.999786 0.370644 Si\n0.190481 0.998659 0.618332 Si\n0.182006 0.369571 0.991801 Si\n0.191727 0.611127 0.017693 Si\n0.368323 0.002949 0.182604 Si\n0.360985 0.176498 0.993957 Si\n0.365011 0.991236 0.812899 Si\n0.015934 0.618466 0.197687 Si\n0.022890 0.293288 0.286858 O\n0.018791 0.310518 0.692820 O\n0.018677 0.679477 0.313871 O\n0.986488 0.776469 0.512076 O\n0.980751 0.502407 0.772701 O\n0.036496 0.706953 0.706564 O\n0.123970 0.116760 0.354609 O\n0.095364 0.352131 0.090809 O\n0.108436 0.097171 0.637068 O\n0.133677 0.620831 0.138132 O\n0.119986 0.368972 0.875450 O\n0.106277 0.899579 0.356423 O\n0.105748 0.627827 0.921611 O\n0.135196 0.880508 0.633125 O\n0.243435 0.001318 0.493410 O\n0.243972 0.484979 0.010755 O\n0.285771 0.997755 0.286409 O\n0.272194 0.274796 0.992099 O\n0.295366 0.002958 0.699225 O\n0.293964 0.689236 0.011494 O\n0.337751 0.107682 0.105010 O\n0.344980 0.099876 0.886292 O\n0.364170 0.893413 0.113448 O\n0.335737 0.881392 0.878736 O\n0.485158 0.024976 0.240791 O\n0.479806 0.230721 0.991219 O\n0.489779 0.979846 0.767863 O\n0.498880 0.752333 0.982603 O\n0.653610 0.126036 0.105582 O\n0.650563 0.115722 0.866359 O\n0.642640 0.891943 0.130479 O\n0.663226 0.879128 0.893251 O\n0.711574 0.036805 0.297840 O\n0.717980 0.965044 0.701915 O\n0.710193 0.296300 0.967390 O\n0.721457 0.713092 0.046584 O\n0.806518 0.504541 0.002113 O\n0.835454 0.001588 0.498579 O\n0.914140 0.112668 0.307581 O\n0.884016 0.128450 0.683317 O\n0.885253 0.320780 0.121996 O\n0.909717 0.326408 0.881324 O\n0.921621 0.673442 0.120862 O\n0.887403 0.689117 0.883542 O\n0.883290 0.872446 0.314676 O\n0.926228 0.893497 0.688707 O\n0.983920 0.223903 0.485372 O\n0.985023 0.489995 0.219736 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Rb",
"Al",
"Cd",
"Si",
"O"
],
"chemical_system": "Al-Cd-O-Rb-Si",
"density": 1.9600313898032422,
"density_atomic": 0.04252986893971422,
"volume": 1881.0309552893148,
"volume_molar": 14.1597914833369,
"formula_full": "Rb4 Al12 Cd4 Si12 O48",
"formula_reduced": "RbAl3Cd(SiO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -598.28111634,
"energy_per_atom": -7.47851395425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -565.30511634,
"band_gap": 2.795,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.565000Z",
"spacegroup": 1
},
{
"id": "mp-779363",
"created_at": "2022-09-04T14:45:36.718102Z",
"structure_string": "Cr8 O2 F22\n1.0\n5.058068 0.000000 0.000000\n2.526271 4.707358 0.000000\n2.524551 0.894818 16.706271\nCr O F\n8 2 22\ndirect\n0.391850 0.365505 0.879008 Cr\n0.872757 0.871554 0.375301 Cr\n0.248335 0.249756 0.249945 Cr\n0.757573 0.749133 0.749310 Cr\n0.138134 0.135025 0.622226 Cr\n0.621215 0.627477 0.123845 Cr\n0.490035 0.489277 0.504191 Cr\n0.980243 0.011237 0.996966 Cr\n0.595714 0.217516 0.968010 O\n0.344076 0.342514 0.593137 O\n0.686394 0.063538 0.812203 F\n0.563422 0.187520 0.437329 F\n0.069594 0.686410 0.937275 F\n0.654304 0.031744 0.281791 F\n0.155990 0.530195 0.785324 F\n0.404947 0.407213 0.156568 F\n0.912526 0.912824 0.656877 F\n0.094576 0.718030 0.468775 F\n0.158847 0.157463 0.906029 F\n0.182908 0.562074 0.312495 F\n0.821796 0.436271 0.686734 F\n0.844130 0.842315 0.091802 F\n0.092939 0.090759 0.343325 F\n0.594483 0.593985 0.842887 F\n0.903340 0.281740 0.531231 F\n0.844045 0.468601 0.217422 F\n0.653514 0.654951 0.410411 F\n0.350590 0.965432 0.716671 F\n0.930838 0.312379 0.061513 F\n0.432232 0.811224 0.562231 F\n0.315725 0.937380 0.187490 F\n0.392925 0.788961 0.031679 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cr",
"O",
"F"
],
"chemical_system": "Cr-F-O",
"density": 3.6148618848306873,
"density_atomic": 0.08044676128937005,
"volume": 397.7785990028211,
"volume_molar": 7.485870982845577,
"formula_full": "Cr8 O2 F22",
"formula_reduced": "Cr4OF11",
"formula_anonymous": "AB4C11",
"energy": -221.38747126,
"energy_per_atom": -6.918358476875,
"energy_above_hull": null,
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"energy_uncorrected": -193.85747126,
"band_gap": 0.9148,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.160000Z",
"spacegroup": 1
},
{
"id": "mp-1179137",
"created_at": "2022-09-04T14:45:36.784493Z",
"structure_string": "Tc2 I12 O4\n1.0\n7.446035 0.000000 0.000000\n-0.006446 9.795191 0.000000\n-0.975351 -0.067604 9.801555\nTc I O\n2 12 4\ndirect\n0.507636 0.485517 0.998107 Tc\n0.003095 0.011228 0.494600 Tc\n0.549659 0.477260 0.728130 I\n0.028051 0.019949 0.221144 I\n0.510026 0.489051 0.269956 I\n0.006484 0.004938 0.766298 I\n0.390967 0.230201 0.987271 I\n0.556584 0.769874 0.001512 I\n0.909329 0.272080 0.494359 I\n0.052827 0.729463 0.493428 I\n0.857765 0.401237 0.025083 I\n0.193909 0.637719 0.955898 I\n0.685134 0.863653 0.448822 I\n0.351004 0.100304 0.509410 I\n0.479038 0.034876 0.661622 O\n0.973980 0.470507 0.180582 O\n0.971550 0.514666 0.889685 O\n0.472961 0.987475 0.374094 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"I",
"O"
],
"chemical_system": "I-O-Tc",
"density": 4.141248022311256,
"density_atomic": 0.025179061679810825,
"volume": 714.8796976192656,
"volume_molar": 23.917256475163637,
"formula_full": "Tc2 I12 O4",
"formula_reduced": "Tc(I3O)2",
"formula_anonymous": "AB2C6",
"energy": -61.05477796,
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"updated_at": "2021-11-28T01:37:07.918000Z",
"spacegroup": 1
},
{
"id": "mp-1176141",
"created_at": "2022-09-04T14:45:36.747940Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.903078 0.000000 0.000000\n-0.146226 5.107720 0.000000\n-1.025594 -1.054986 19.361946\nLi Mn Co O\n9 2 5 16\ndirect\n0.058626 0.666076 0.115138 Li\n0.689528 0.557351 0.377790 Li\n0.312636 0.433136 0.626004 Li\n0.937014 0.329536 0.881015 Li\n0.548236 0.187087 0.116951 Li\n0.188945 0.069500 0.377455 Li\n0.810044 0.939423 0.627119 Li\n0.447144 0.816110 0.877847 Li\n0.500129 0.497955 0.999951 Li\n0.000396 0.999651 0.999910 Mn\n0.624361 0.874823 0.250127 Mn\n0.249273 0.750150 0.500692 Co\n0.876028 0.625404 0.750353 Co\n0.123250 0.374669 0.248984 Co\n0.751636 0.249568 0.500089 Co\n0.375522 0.125958 0.750531 Co\n0.518915 0.858695 0.055756 O\n0.139952 0.734971 0.306552 O\n0.776157 0.582891 0.555379 O\n0.422344 0.478467 0.807705 O\n0.032883 0.314418 0.059782 O\n0.655263 0.200254 0.306885 O\n0.314385 0.092240 0.557101 O\n0.921711 0.979658 0.806483 O\n0.593480 0.553112 0.193936 O\n0.186059 0.409348 0.441234 O\n0.831746 0.273482 0.691612 O\n0.483908 0.141375 0.944818 O\n0.110747 0.011941 0.195935 O\n0.721707 0.914417 0.443959 O\n0.329447 0.771806 0.691078 O\n0.968527 0.686527 0.941828 O\n",
"nsites": 32,
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"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1817058841801416,
"density_atomic": 0.11145901159757439,
"volume": 287.1010566246255,
"volume_molar": 5.403009297931955,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.77214364,
"energy_per_atom": -6.49287948875,
"energy_above_hull": null,
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"energy_uncorrected": -185.25414364,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:09.436000Z",
"spacegroup": 1
},
{
"id": "mp-776095",
"created_at": "2022-09-04T14:45:36.766010Z",
"structure_string": "Mn6 O10 F2\n1.0\n4.546964 0.000000 0.000000\n0.010454 5.453336 0.000000\n0.005943 0.470238 7.521835\nMn O F\n6 10 2\ndirect\n0.502042 0.489213 0.000539 Mn\n0.525855 0.842002 0.662150 Mn\n0.495314 0.166790 0.337026 Mn\n0.992242 0.323759 0.669059 Mn\n0.989996 0.663668 0.321301 Mn\n0.988232 0.013048 0.010040 Mn\n0.806201 0.370572 0.433773 O\n0.810154 0.036888 0.774693 O\n0.805824 0.705024 0.097749 O\n0.690116 0.200970 0.106958 O\n0.695157 0.538836 0.766948 O\n0.699243 0.871538 0.431802 O\n0.308388 0.128555 0.566955 O\n0.307133 0.461556 0.231495 O\n0.197134 0.957812 0.230557 O\n0.190883 0.294933 0.899233 O\n0.300584 0.801576 0.895648 F\n0.195500 0.633264 0.564073 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.697448328862082,
"density_atomic": 0.09650835874557159,
"volume": 186.51234187345406,
"volume_molar": 6.240019867995458,
"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
"formula_anonymous": "AB3C5",
"energy": -143.14721519,
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"updated_at": "2021-11-28T01:37:07.631000Z",
"spacegroup": 1
},
{
"id": "mp-1370243",
"created_at": "2022-09-04T14:45:36.834744Z",
"structure_string": "Mg1 Ti4 Mn1 Zn1 Ni1 O12\n1.0\n5.121593 0.000000 0.000000\n-2.556574 4.928930 0.000000\n-0.001429 -2.655998 8.473112\nMg Ti Mn Zn Ni O\n1 4 1 1 1 12\ndirect\n0.532463 0.884519 0.179989 Mg\n0.714723 0.864263 0.570720 Ti\n0.219680 0.360066 0.073967 Ti\n0.783426 0.635616 0.931299 Ti\n0.282503 0.140793 0.424074 Ti\n0.462453 0.106045 0.819574 Mn\n0.039867 0.401682 0.677665 Zn\n0.972837 0.619889 0.324670 Ni\n0.508801 0.457549 0.281365 O\n0.994226 0.952191 0.780868 O\n0.036536 0.262132 0.472236 O\n0.540528 0.756946 0.981301 O\n0.064687 0.625702 0.114116 O\n0.562414 0.125650 0.606331 O\n0.993090 0.040477 0.218403 O\n0.492536 0.546549 0.717771 O\n0.463811 0.236134 0.027586 O\n0.959101 0.735582 0.523016 O\n0.433688 0.870013 0.386632 O\n0.942630 0.378200 0.888420 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"Zn",
"Ni",
"O"
],
"chemical_system": "Mg-Mn-Ni-O-Ti-Zn",
"density": 4.555574610851363,
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"volume": 213.89501382027598,
"volume_molar": 6.440529405439236,
"formula_full": "Mg1 Ti4 Mn1 Zn1 Ni1 O12",
"formula_reduced": "MgTi4MnZnNiO12",
"formula_anonymous": "ABCDE4F12",
"energy": -143.68322798,
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"updated_at": "2021-11-28T01:37:03.703000Z",
"spacegroup": 1
},
{
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{
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],
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{
"id": "mp-626567",
"created_at": "2022-09-04T14:45:37.117210Z",
"structure_string": "Ti6 H4 O14\n1.0\n-3.779560 0.000000 0.000000\n-0.007076 -9.494725 0.000000\n1.792649 1.930535 15.849323\nTi H O\n6 4 14\ndirect\n0.227584 0.208691 0.456039 Ti\n0.771685 0.791802 0.544738 Ti\n0.213185 0.520816 0.423157 Ti\n0.787319 0.479697 0.576426 Ti\n0.206163 0.834340 0.397235 Ti\n0.800432 0.165577 0.602964 Ti\n0.155114 0.774564 0.228114 H\n0.000258 0.929759 0.240034 H\n0.886198 0.234948 0.772060 H\n0.883452 0.061259 0.766809 H\n0.192169 0.040566 0.397304 O\n0.800626 0.958966 0.604698 O\n0.189705 0.339487 0.375494 O\n0.810321 0.661356 0.624904 O\n0.173779 0.649535 0.342855 O\n0.826005 0.352690 0.656165 O\n0.203093 0.871515 0.255609 O\n0.866916 0.144076 0.736635 O\n0.287283 0.154358 0.577021 O\n0.713518 0.844909 0.422762 O\n0.270053 0.452718 0.541111 O\n0.730351 0.548045 0.458538 O\n0.254408 0.764271 0.508289 O\n0.745614 0.236820 0.491946 O\n",
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"formula_full": "Ti6 H4 O14",
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{
"id": "mp-1371750",
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"structure_string": "Ca4 Al2 H22 C1 O20\n1.0\n-5.832730 0.000000 0.000000\n1.272348 8.482762 0.000000\n-0.045991 -4.287901 -8.996997\nCa Al H C O\n4 2 22 1 20\ndirect\n0.521733 0.882745 0.193294 Ca\n0.483854 0.117852 0.804947 Ca\n0.018085 0.383418 0.687745 Ca\n0.980534 0.621985 0.304668 Ca\n0.001079 0.002323 0.998320 Al\n0.494295 0.496578 0.493224 Al\n0.181769 0.744636 0.007550 H\n0.835867 0.276083 0.972968 H\n0.319122 0.216129 0.038197 H\n0.692907 0.782690 0.965872 H\n0.344279 0.766019 0.481724 H\n0.663071 0.239236 0.500123 H\n0.807652 0.700748 0.547923 H\n0.169800 0.277325 0.466955 H\n0.990582 0.008176 0.742672 H\n0.019368 0.990034 0.259464 H\n0.506895 0.496719 0.748545 H\n0.482680 0.520382 0.227912 H\n0.690901 0.208654 0.261394 H\n0.434254 0.142356 0.309137 H\n0.293817 0.789611 0.730140 H\n0.560148 0.857329 0.689616 H\n0.060636 0.368657 0.189677 H\n0.863251 0.471792 0.077137 H\n0.491828 0.498066 0.001393 H\n0.227339 0.499826 0.962744 H\n0.979331 0.007313 0.479152 H\n0.242836 0.002829 0.523818 H\n0.883524 0.669086 0.800399 C\n0.149016 0.791252 0.075463 O\n0.846840 0.212739 0.914075 O\n0.304790 0.108404 0.024915 O\n0.695980 0.889112 0.980053 O\n0.343746 0.709406 0.415989 O\n0.640812 0.284756 0.570827 O\n0.797779 0.605738 0.517187 O\n0.187675 0.389357 0.473915 O\n0.074825 0.074379 0.795253 O\n0.928169 0.934764 0.200007 O\n0.425099 0.429248 0.696497 O\n0.571176 0.570140 0.292162 O\n0.583020 0.102035 0.310683 O\n0.402971 0.897342 0.685380 O\n0.903022 0.397047 0.186476 O\n0.343062 0.450638 0.049778 O\n0.129876 0.066528 0.440012 O\n0.756899 0.589049 0.914549 O\n0.079658 0.610962 0.801202 O\n0.816097 0.803607 0.685908 O\n",
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]
}