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{
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"results": [
{
"id": "mp-1175599",
"created_at": "2022-09-04T14:40:16.983790Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.107169 0.000000 0.000000\n-1.603652 5.597337 0.000000\n-1.624707 -0.583604 9.933906\nLi Mn Co O\n9 2 5 16\ndirect\n0.505108 0.125000 0.874820 Li\n0.498879 0.624783 0.871991 Li\n0.498045 0.376020 0.622614 Li\n0.500625 0.874318 0.622719 Li\n0.500637 0.620526 0.374547 Li\n0.498542 0.133514 0.374469 Li\n0.497326 0.876665 0.128919 Li\n0.498989 0.367914 0.131998 Li\n0.000467 0.255301 0.249137 Li\n0.998626 0.003671 0.003853 Mn\n0.003377 0.746474 0.249003 Mn\n0.999207 0.496438 0.002639 Co\n0.997909 0.249868 0.749024 Co\n0.999063 0.744654 0.746671 Co\n0.003340 0.492386 0.492722 Co\n0.993824 0.007263 0.492368 Co\n0.213188 0.801470 0.938390 O\n0.222063 0.300661 0.946729 O\n0.225731 0.063067 0.685989 O\n0.237246 0.559196 0.689841 O\n0.238435 0.319490 0.444143 O\n0.232518 0.810347 0.423762 O\n0.221482 0.570380 0.179244 O\n0.222607 0.042233 0.179690 O\n0.777434 0.434147 0.821341 O\n0.772702 0.937654 0.823564 O\n0.778213 0.690203 0.568143 O\n0.762032 0.194302 0.563775 O\n0.776933 0.930660 0.317859 O\n0.767843 0.462343 0.309617 O\n0.775980 0.191514 0.055139 O\n0.781632 0.697539 0.065280 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.2277231889269595,
"density_atomic": 0.11268555489007817,
"volume": 283.97606091761423,
"volume_molar": 5.3441994103631485,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.22156082,
"energy_per_atom": -6.538173775625,
"energy_above_hull": null,
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"energy_uncorrected": -186.70356082,
"band_gap": 0.5956000000000001,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.651000Z",
"spacegroup": 1
},
{
"id": "mp-1047726",
"created_at": "2022-09-04T14:40:29.602019Z",
"structure_string": "Mg2 Mo4 O8\n1.0\n0.000000 4.494806 4.494806\n4.494806 0.000000 4.494806\n4.494806 4.494806 0.000000\nMg Mo O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.125000 0.125000 0.625000 Mo\n0.125000 0.625000 0.125000 Mo\n0.125000 0.125000 0.125000 Mo\n0.625000 0.125000 0.125000 Mo\n0.367979 0.896062 0.367979 O\n0.367979 0.367979 0.367979 O\n0.896062 0.367979 0.367979 O\n0.882021 0.882021 0.353938 O\n0.353938 0.882021 0.882021 O\n0.882021 0.882021 0.882021 O\n0.367979 0.367979 0.896062 O\n0.882021 0.353938 0.882021 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O",
"density": 5.123389840831912,
"density_atomic": 0.07708416711228436,
"volume": 181.61965711592828,
"volume_molar": 7.812422428107541,
"formula_full": "Mg2 Mo4 O8",
"formula_reduced": "Mg(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -116.35469157,
"energy_per_atom": -8.311049397857143,
"energy_above_hull": null,
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"band_gap": 2.1947,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.234000Z",
"spacegroup": 227
},
{
"id": "mp-26919",
"created_at": "2022-09-04T14:43:16.862525Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.016278 0.000000 0.000000\n0.000000 6.132135 0.000000\n0.000000 0.000000 11.041830\nLi Co P O\n4 4 4 16\ndirect\n0.491225 0.717108 0.431470 Li\n0.991225 0.217108 0.068530 Li\n0.991225 0.282892 0.568530 Li\n0.491225 0.782892 0.931470 Li\n0.992897 0.529071 0.833503 Co\n0.492897 0.470929 0.166497 Co\n0.492897 0.029071 0.666497 Co\n0.992897 0.970929 0.333503 Co\n0.496525 0.231324 0.411905 P\n0.996525 0.768676 0.588095 P\n0.996525 0.731324 0.088095 P\n0.496525 0.268676 0.911905 P\n0.411809 0.060950 0.840163 O\n0.884957 0.980189 0.648306 O\n0.887913 0.755653 0.956508 O\n0.305565 0.784075 0.586247 O\n0.384957 0.480189 0.851694 O\n0.305565 0.715925 0.086247 O\n0.387913 0.255653 0.543492 O\n0.387913 0.244347 0.043492 O\n0.805565 0.284075 0.913753 O\n0.384957 0.019811 0.351694 O\n0.911809 0.939050 0.159837 O\n0.411809 0.439050 0.340163 O\n0.911809 0.560950 0.659837 O\n0.805565 0.215925 0.413753 O\n0.887913 0.744347 0.456508 O\n0.884957 0.519811 0.148306 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.1454573224864144,
"density_atomic": 0.08243728317588772,
"volume": 339.6521442883963,
"volume_molar": 7.305117936930545,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -202.99604198,
"energy_per_atom": -7.249858642142857,
"energy_above_hull": null,
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"energy_uncorrected": -185.45204198,
"band_gap": 2.7419999999999995,
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"updated_at": "2021-11-28T01:36:04.132000Z",
"spacegroup": 33
},
{
"id": "mp-770387",
"created_at": "2022-09-04T14:41:09.682574Z",
"structure_string": "Li4 Mn4 Al4 O16\n1.0\n5.748438 0.000000 0.000014\n0.000000 5.748442 -0.000014\n0.000020 -0.000019 8.052242\nLi Mn Al O\n4 4 4 16\ndirect\n0.000000 0.227514 0.999999 Li\n0.000000 0.772488 0.500000 Li\n0.227514 0.000000 0.250000 Li\n0.772488 0.000000 0.749999 Li\n0.233788 0.500002 0.249998 Mn\n0.499998 0.233788 0.000003 Mn\n0.500000 0.766210 0.500000 Mn\n0.766208 0.499999 0.750003 Mn\n0.256204 0.256205 0.625000 Al\n0.256207 0.743793 0.874997 Al\n0.743794 0.256207 0.375002 Al\n0.743792 0.743791 0.125000 Al\n0.007335 0.267630 0.259973 O\n0.007335 0.732371 0.240027 O\n0.267630 0.007335 0.990027 O\n0.267631 0.992666 0.509974 O\n0.263921 0.488488 0.010465 O\n0.263922 0.511512 0.489535 O\n0.488488 0.263921 0.239535 O\n0.488489 0.736079 0.260465 O\n0.511512 0.263922 0.760465 O\n0.511512 0.736077 0.739535 O\n0.736078 0.511511 0.510465 O\n0.736079 0.488489 0.989535 O\n0.732370 0.992667 0.490026 O\n0.732370 0.007336 0.009973 O\n0.992667 0.267630 0.740026 O\n0.992667 0.732370 0.759974 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Li-Mn-O",
"density": 3.8157591943962084,
"density_atomic": 0.10523039662759319,
"volume": 266.0828134962852,
"volume_molar": 5.722814845326634,
"formula_full": "Li4 Mn4 Al4 O16",
"formula_reduced": "LiMnAlO4",
"formula_anonymous": "ABCD4",
"energy": -208.72994102,
"energy_per_atom": -7.454640750714286,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:10.098000Z",
"spacegroup": 95
},
{
"id": "mp-1175749",
"created_at": "2022-09-04T14:41:12.366755Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.941684 0.000000 0.000000\n-2.641646 -5.887415 0.000000\n-2.848290 0.100394 -8.099956\nLi Mn Co O\n9 2 5 16\ndirect\n0.756042 0.740374 0.259912 Li\n0.258748 0.005610 0.498139 Li\n0.248655 0.743233 0.259870 Li\n0.741252 0.994390 0.501861 Li\n0.751345 0.256767 0.740130 Li\n0.243958 0.259626 0.740088 Li\n0.259602 0.506893 0.999718 Li\n0.740398 0.493107 0.000282 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.517225 0.261582 0.253141 Co\n0.482775 0.738418 0.746859 Co\n0.002877 0.256288 0.252609 Co\n0.500000 0.500000 0.500000 Co\n0.997123 0.743712 0.747391 Co\n0.109443 0.014177 0.238719 O\n0.606414 0.262785 0.484730 O\n0.609069 0.008450 0.239038 O\n0.162845 0.278579 0.485409 O\n0.113046 0.513829 0.750734 O\n0.602531 0.507001 0.737956 O\n0.609954 0.759538 0.988170 O\n0.153133 0.777686 0.992165 O\n0.397469 0.492999 0.262044 O\n0.837155 0.721421 0.514591 O\n0.886954 0.486171 0.249266 O\n0.393586 0.737215 0.515270 O\n0.390931 0.991550 0.760962 O\n0.890557 0.985823 0.761281 O\n0.846867 0.222314 0.007835 O\n0.390046 0.240462 0.011830 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.237126345175677,
"density_atomic": 0.1129361862186335,
"volume": 283.3458528345477,
"volume_molar": 5.3323394047871595,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.57535176,
"energy_per_atom": -6.5179797425,
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"spacegroup": 2
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{
"id": "mp-1202842",
"created_at": "2022-09-04T14:44:21.709702Z",
"structure_string": "K4 Be2 Si8 O26\n1.0\n4.871534 -6.175079 0.000000\n4.871534 6.175079 0.000000\n0.000000 0.000000 9.962649\nK Be Si O\n4 2 8 26\ndirect\n0.707580 0.292420 0.250000 K\n0.292420 0.707580 0.750000 K\n0.139602 0.139602 0.000000 K\n0.860398 0.860398 0.500000 K\n0.726065 0.726065 0.000000 Be\n0.273935 0.273935 0.500000 Be\n0.450586 0.863942 0.121757 Si\n0.863942 0.450586 0.878243 Si\n0.549414 0.136058 0.621757 Si\n0.136058 0.549414 0.378243 Si\n0.667623 0.061136 0.906962 Si\n0.061136 0.667623 0.093038 Si\n0.332377 0.938864 0.406962 Si\n0.938864 0.332377 0.593038 Si\n0.754946 0.895935 0.897229 O\n0.895935 0.754946 0.102771 O\n0.245054 0.104065 0.397229 O\n0.104065 0.245054 0.602771 O\n0.548014 0.711917 0.087385 O\n0.711917 0.548014 0.912615 O\n0.451986 0.288083 0.587385 O\n0.288083 0.451986 0.412615 O\n0.818276 0.243389 0.925414 O\n0.243389 0.818276 0.074586 O\n0.181724 0.756611 0.425414 O\n0.756611 0.181724 0.574586 O\n0.459809 0.924178 0.279555 O\n0.924178 0.459809 0.720445 O\n0.540191 0.075822 0.779555 O\n0.075822 0.540191 0.220445 O\n0.539053 0.046873 0.040100 O\n0.046873 0.539053 0.959900 O\n0.460947 0.953127 0.540100 O\n0.953127 0.460947 0.459900 O\n0.947576 0.052424 0.250000 O\n0.052424 0.947576 0.750000 O\n0.401603 0.360292 0.161176 O\n0.360292 0.401603 0.838824 O\n0.598397 0.639708 0.661176 O\n0.639708 0.598397 0.338824 O\n",
"nsites": 40,
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"volume": 599.3949524441068,
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"formula_full": "K4 Be2 Si8 O26",
"formula_reduced": "K2BeSi4O13",
"formula_anonymous": "AB2C4D13",
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"spacegroup": 20
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{
"id": "mp-1041996",
"created_at": "2022-09-04T14:39:43.755679Z",
"structure_string": "Ca2 Mo4 O8\n1.0\n-3.188335 3.332374 4.589177\n3.188335 -3.332374 4.589177\n3.188335 3.332374 -4.589177\nCa Mo O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.610297 0.860297 0.750000 Mo\n0.389703 0.139703 0.250000 Mo\n0.000000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.235856 0.232953 0.497097 O\n0.217091 0.243998 0.973093 O\n0.235856 0.738758 0.002903 O\n0.770905 0.243998 0.526907 O\n0.229095 0.756002 0.473093 O\n0.782909 0.756002 0.026907 O\n0.764144 0.261242 0.997097 O\n0.764144 0.767047 0.502903 O\n",
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"elements": [
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],
"chemical_system": "Ca-Mo-O",
"density": 5.039566397048356,
"density_atomic": 0.07178199958377353,
"volume": 195.03496811427263,
"volume_molar": 8.389485936473298,
"formula_full": "Ca2 Mo4 O8",
"formula_reduced": "Ca(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -115.25417201999998,
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"updated_at": "2021-11-28T01:34:28.082000Z",
"spacegroup": 74
},
{
"id": "mp-1228520",
"created_at": "2022-09-04T14:41:45.891113Z",
"structure_string": "Ba3 V2 Ni6 P4 O24\n1.0\n-2.461429 -4.260784 -0.001532\n4.930883 -2.842391 7.910211\n-7.388509 1.425471 7.906710\nBa V Ni P O\n3 2 6 4 24\ndirect\n0.000655 0.000506 0.995698 Ba\n0.335206 0.662579 0.329943 Ba\n0.666829 0.330373 0.669181 Ba\n0.381289 0.045384 0.236909 V\n0.714589 0.712546 0.569971 V\n0.448641 0.388231 0.105743 Ni\n0.778132 0.056279 0.443432 Ni\n0.109269 0.716951 0.779430 Ni\n0.553442 0.613110 0.895042 Ni\n0.886679 0.286476 0.223813 Ni\n0.219097 0.950399 0.561719 Ni\n0.952388 0.621936 0.097116 P\n0.284646 0.289053 0.429704 P\n0.617135 0.953668 0.764562 P\n0.049980 0.379881 0.904014 P\n0.910080 0.729239 0.183379 O\n0.241183 0.396180 0.516180 O\n0.573987 0.061686 0.850180 O\n0.091376 0.272258 0.817786 O\n0.429320 0.926403 0.141174 O\n0.762811 0.593303 0.474580 O\n0.267876 0.583041 0.071932 O\n0.599718 0.249931 0.404237 O\n0.932563 0.915168 0.739377 O\n0.756582 0.487680 0.167983 O\n0.091208 0.153931 0.500865 O\n0.424151 0.818465 0.834604 O\n0.872110 0.688890 0.966631 O\n0.207375 0.354865 0.298215 O\n0.539050 0.021100 0.633711 O\n0.734146 0.417754 0.929532 O\n0.027974 0.087654 0.260513 O\n0.358877 0.750000 0.598275 O\n0.245607 0.514322 0.833214 O\n0.596845 0.195036 0.152870 O\n0.932915 0.861667 0.487294 O\n0.132961 0.313764 0.034086 O\n0.473125 0.967365 0.381423 O\n0.800187 0.632927 0.715682 O\n",
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"elements": [
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],
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"formula_full": "Ba3 V2 Ni6 P4 O24",
"formula_reduced": "Ba3V2Ni6(PO6)4",
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"spacegroup": 1
},
{
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{
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"structure_string": "Ni6 H4 Se6 O20\n1.0\n8.095927 0.000000 0.000000\n3.074116 7.624770 0.000000\n3.873825 1.601362 7.402892\nNi H Se O\n6 4 6 20\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.653323 0.036888 0.802553 Ni\n0.346677 0.963112 0.197447 Ni\n0.710014 0.866762 0.390846 Ni\n0.289986 0.133238 0.609154 Ni\n0.061197 0.188847 0.404463 H\n0.938803 0.811153 0.595537 H\n0.965106 0.123650 0.313275 H\n0.034894 0.876350 0.686725 H\n0.569222 0.236442 0.236492 Se\n0.430778 0.763558 0.763508 Se\n0.796340 0.668194 0.060955 Se\n0.203660 0.331806 0.939045 Se\n0.173336 0.670180 0.298260 Se\n0.826664 0.329820 0.701740 Se\n0.087496 0.129832 0.306370 O\n0.912504 0.870168 0.693630 O\n0.804871 0.139501 0.879914 O\n0.195129 0.860499 0.120086 O\n0.135354 0.211779 0.852878 O\n0.864646 0.788221 0.147122 O\n0.405782 0.173086 0.975108 O\n0.594218 0.826914 0.024892 O\n0.303410 0.714062 0.386944 O\n0.696590 0.285938 0.613056 O\n0.553598 0.689461 0.561630 O\n0.446402 0.310539 0.438370 O\n0.206188 0.896603 0.757533 O\n0.793812 0.103397 0.242467 O\n0.536002 0.947459 0.670442 O\n0.463998 0.052541 0.329558 O\n0.943307 0.727803 0.454425 O\n0.056693 0.272197 0.545575 O\n0.707102 0.512170 0.243292 O\n0.292898 0.487830 0.756708 O\n",
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"formula_full": "Ni6 H4 Se6 O20",
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},
{
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"structure_string": "Cs6 Cr4 I18\n1.0\n4.140598 -7.171727 0.000000\n4.140598 7.171727 0.000000\n0.000000 0.000000 20.831614\nCs Cr I\n6 4 18\ndirect\n0.333333 0.666667 0.429621 Cs\n0.666667 0.333333 0.929621 Cs\n0.000000 0.000000 0.250000 Cs\n0.333333 0.666667 0.070379 Cs\n0.000000 0.000000 0.750000 Cs\n0.666667 0.333333 0.570379 Cs\n0.666667 0.333333 0.162926 Cr\n0.333333 0.666667 0.837074 Cr\n0.333333 0.666667 0.662926 Cr\n0.666667 0.333333 0.337074 Cr\n0.824724 0.649447 0.092089 I\n0.516303 0.483697 0.250000 I\n0.516303 0.032605 0.250000 I\n0.032605 0.516303 0.750000 I\n0.649447 0.824724 0.592089 I\n0.175276 0.824724 0.592089 I\n0.967395 0.483697 0.250000 I\n0.350553 0.175276 0.092089 I\n0.824724 0.175276 0.407911 I\n0.175276 0.350553 0.907911 I\n0.483697 0.516303 0.750000 I\n0.175276 0.350553 0.592089 I\n0.483697 0.967395 0.750000 I\n0.350553 0.175276 0.407911 I\n0.824724 0.175276 0.092089 I\n0.824724 0.649447 0.407911 I\n0.175276 0.824724 0.907911 I\n0.649447 0.824724 0.907911 I\n",
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"density": 4.415352070808011,
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{
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"structure_string": "Li4 Cr3 Co2 Sn3 O16\n1.0\n6.075857 0.000000 0.000000\n-3.033450 -5.292983 0.000000\n-0.130798 0.030268 -9.654745\nLi Cr Co Sn O\n4 3 2 3 16\ndirect\n0.669248 0.343441 0.891256 Li\n0.984612 0.970001 0.992360 Li\n0.986043 0.977374 0.500020 Li\n0.335691 0.672111 0.398813 Li\n0.830482 0.661468 0.213860 Cr\n0.173069 0.837646 0.711408 Cr\n0.656946 0.828990 0.716183 Cr\n0.679343 0.335667 0.489871 Co\n0.335966 0.676407 0.985952 Co\n0.338051 0.169922 0.212610 Sn\n0.833602 0.171708 0.212810 Sn\n0.168922 0.339690 0.714390 Sn\n0.319551 0.146747 0.600880 O\n0.522673 0.040673 0.346340 O\n0.670058 0.343845 0.097665 O\n0.996881 0.990683 0.315213 O\n0.997731 0.992797 0.809209 O\n0.829642 0.159393 0.595633 O\n0.529552 0.486534 0.344827 O\n0.965951 0.490273 0.341456 O\n0.157746 0.318171 0.091949 O\n0.846569 0.669018 0.612191 O\n0.048214 0.540596 0.843315 O\n0.488360 0.533836 0.843821 O\n0.333539 0.674531 0.604267 O\n0.161483 0.831769 0.098560 O\n0.471971 0.963696 0.826177 O\n0.667803 0.833014 0.096804 O\n",
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}