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{
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"results": [
{
"id": "mp-28314",
"created_at": "2022-09-04T14:43:05.724775Z",
"structure_string": "Ba14 Ga8 Sb18\n1.0\n7.224715 0.000000 0.000000\n0.000000 10.987572 0.000000\n0.000000 0.000000 18.385337\nBa Ga Sb\n14 8 18\ndirect\n0.923645 0.500000 0.000000 Ba\n0.076355 0.000000 0.500000 Ba\n0.457519 0.270983 0.375531 Ba\n0.457519 0.729017 0.624469 Ba\n0.542481 0.770983 0.124469 Ba\n0.542481 0.229017 0.875531 Ba\n0.542481 0.229017 0.124469 Ba\n0.542481 0.770983 0.875531 Ba\n0.457519 0.729017 0.375531 Ba\n0.457519 0.270983 0.624469 Ba\n0.040957 0.000000 0.213995 Ba\n0.040957 0.000000 0.786005 Ba\n0.959043 0.500000 0.286005 Ba\n0.959043 0.500000 0.713995 Ba\n0.057778 0.180563 0.000000 Ga\n0.057778 0.819437 0.000000 Ga\n0.942222 0.319437 0.500000 Ga\n0.942222 0.680563 0.500000 Ga\n0.741200 0.000000 0.372539 Ga\n0.741200 0.000000 0.627461 Ga\n0.258800 0.500000 0.127461 Ga\n0.258800 0.500000 0.872539 Ga\n0.479367 0.500000 0.757069 Sb\n0.479367 0.500000 0.242931 Sb\n0.954538 0.789792 0.367783 Sb\n0.954538 0.210208 0.632217 Sb\n0.045462 0.289792 0.132217 Sb\n0.045462 0.710208 0.867783 Sb\n0.520633 0.000000 0.257069 Sb\n0.520633 0.000000 0.742931 Sb\n0.211729 0.500000 0.500000 Sb\n0.788271 0.000000 0.000000 Sb\n0.669596 0.500000 0.500000 Sb\n0.330404 0.000000 0.000000 Sb\n0.456188 0.500000 0.000000 Sb\n0.543812 0.000000 0.500000 Sb\n0.954538 0.789792 0.632217 Sb\n0.954538 0.210208 0.367783 Sb\n0.045462 0.289792 0.867783 Sb\n0.045462 0.710208 0.132217 Sb\n",
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"formula_full": "Ba14 Ga8 Sb18",
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"updated_at": "2021-11-28T01:36:09.032000Z",
"spacegroup": 59
},
{
"id": "mp-29938",
"created_at": "2022-09-04T14:40:52.417993Z",
"structure_string": "Ba8 Ga16 Sb16\n1.0\n4.517796 0.000000 0.000000\n0.000000 10.408419 0.000000\n0.000000 0.000000 25.879147\nBa Ga Sb\n8 16 16\ndirect\n0.750000 0.721893 0.538118 Ba\n0.250000 0.278107 0.461882 Ba\n0.250000 0.221893 0.961882 Ba\n0.750000 0.778107 0.038118 Ba\n0.250000 0.950667 0.708145 Ba\n0.750000 0.049333 0.291855 Ba\n0.750000 0.450667 0.791855 Ba\n0.250000 0.549333 0.208145 Ba\n0.250000 0.602974 0.965825 Ga\n0.750000 0.397026 0.034175 Ga\n0.750000 0.102974 0.534175 Ga\n0.250000 0.897026 0.465825 Ga\n0.750000 0.797150 0.784911 Ga\n0.250000 0.202850 0.215089 Ga\n0.250000 0.297150 0.715089 Ga\n0.750000 0.702850 0.284911 Ga\n0.750000 0.323047 0.578730 Ga\n0.250000 0.676953 0.421270 Ga\n0.750000 0.032740 0.818329 Ga\n0.250000 0.967260 0.181671 Ga\n0.250000 0.532740 0.681671 Ga\n0.750000 0.467260 0.318329 Ga\n0.250000 0.823047 0.921270 Ga\n0.750000 0.176953 0.078730 Ga\n0.250000 0.025675 0.078265 Sb\n0.750000 0.974325 0.921735 Sb\n0.750000 0.525675 0.421735 Sb\n0.250000 0.474325 0.578265 Sb\n0.250000 0.517625 0.070585 Sb\n0.750000 0.482375 0.929415 Sb\n0.750000 0.017625 0.429415 Sb\n0.250000 0.982375 0.570585 Sb\n0.250000 0.186500 0.814541 Sb\n0.750000 0.813500 0.185459 Sb\n0.250000 0.699750 0.829279 Sb\n0.750000 0.300250 0.170721 Sb\n0.750000 0.199750 0.670721 Sb\n0.250000 0.800250 0.329279 Sb\n0.750000 0.686500 0.685459 Sb\n0.250000 0.313500 0.314541 Sb\n",
"nsites": 40,
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"elements": [
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],
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"density": 5.679704309570071,
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"volume": 1216.9180724746739,
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"formula_full": "Ba8 Ga16 Sb16",
"formula_reduced": "Ba(GaSb)2",
"formula_anonymous": "AB2C2",
"energy": -154.06229076,
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"updated_at": "2021-11-28T01:34:57.696000Z",
"spacegroup": 62
},
{
"id": "mp-28296",
"created_at": "2022-09-04T14:45:55.007968Z",
"structure_string": "Ba24 Ga8 Sb24\n1.0\n7.241805 0.000000 0.000000\n0.000000 14.291894 0.000000\n0.000000 0.000000 21.455997\nBa Ga Sb\n24 8 24\ndirect\n0.823102 0.984179 0.750000 Ba\n0.323102 0.515821 0.250000 Ba\n0.676898 0.484179 0.750000 Ba\n0.176898 0.015821 0.250000 Ba\n0.199994 0.264781 0.750000 Ba\n0.699994 0.235219 0.250000 Ba\n0.300006 0.764781 0.750000 Ba\n0.800006 0.735219 0.250000 Ba\n0.195801 0.738048 0.076363 Ba\n0.695801 0.761952 0.923637 Ba\n0.304199 0.238048 0.423637 Ba\n0.804199 0.261952 0.576363 Ba\n0.804199 0.261952 0.923637 Ba\n0.304199 0.238048 0.076363 Ba\n0.695801 0.761952 0.576363 Ba\n0.195801 0.738048 0.423637 Ba\n0.769748 0.008905 0.076438 Ba\n0.269748 0.491095 0.923562 Ba\n0.730252 0.508905 0.423562 Ba\n0.230252 0.991095 0.576438 Ba\n0.230252 0.991095 0.923562 Ba\n0.730252 0.508905 0.076438 Ba\n0.269748 0.491095 0.576438 Ba\n0.769748 0.008905 0.423562 Ba\n0.515406 0.126594 0.836720 Ga\n0.015406 0.373406 0.163280 Ga\n0.484594 0.873406 0.336720 Ga\n0.515406 0.126594 0.663280 Ga\n0.015406 0.373406 0.336720 Ga\n0.984594 0.626594 0.836720 Ga\n0.484594 0.873406 0.163280 Ga\n0.984594 0.626594 0.663280 Ga\n0.800533 0.258077 0.089644 Sb\n0.268466 0.987990 0.410457 Sb\n0.731534 0.012010 0.910457 Sb\n0.231534 0.487990 0.089543 Sb\n0.231534 0.487990 0.410457 Sb\n0.731534 0.012010 0.589543 Sb\n0.268466 0.987990 0.089543 Sb\n0.768466 0.512010 0.589543 Sb\n0.319872 0.018642 0.750000 Sb\n0.819872 0.481358 0.250000 Sb\n0.180128 0.518642 0.750000 Sb\n0.680128 0.981358 0.250000 Sb\n0.709094 0.232646 0.750000 Sb\n0.209094 0.267354 0.250000 Sb\n0.790906 0.732646 0.750000 Sb\n0.290906 0.767354 0.250000 Sb\n0.300533 0.241923 0.910356 Sb\n0.699467 0.758077 0.410356 Sb\n0.199467 0.741923 0.589644 Sb\n0.199467 0.741923 0.910356 Sb\n0.800533 0.258077 0.410356 Sb\n0.300533 0.241923 0.589644 Sb\n0.768466 0.512010 0.910457 Sb\n0.699467 0.758077 0.089644 Sb\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Ba-Ga-Sb",
"density": 5.066744189811862,
"density_atomic": 0.02521753976645674,
"volume": 2220.676581404215,
"volume_molar": 23.880762420806754,
"formula_full": "Ba24 Ga8 Sb24",
"formula_reduced": "Ba3GaSb3",
"formula_anonymous": "AB3C3",
"energy": -224.64400564,
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"updated_at": "2021-11-28T01:37:13.926000Z",
"spacegroup": 62
},
{
"id": "mp-1228664",
"created_at": "2022-09-04T14:45:52.656338Z",
"structure_string": "Ba12 Ga16 Sb20\n1.0\n4.493311 0.000000 0.000000\n0.000000 13.537056 0.000000\n0.000000 0.000000 25.685977\nBa Ga Sb\n12 16 20\ndirect\n0.500000 0.070888 0.003663 Ba\n0.500000 0.578835 0.491429 Ba\n0.000000 0.421165 0.991429 Ba\n0.000000 0.929112 0.503663 Ba\n0.000000 0.272668 0.380609 Ba\n0.000000 0.762512 0.114976 Ba\n0.500000 0.237488 0.614976 Ba\n0.500000 0.727332 0.880610 Ba\n0.500000 0.111123 0.222002 Ba\n0.500000 0.602423 0.282008 Ba\n0.000000 0.397577 0.782008 Ba\n0.000000 0.888877 0.722002 Ba\n0.000000 0.346578 0.224289 Ga\n0.000000 0.847088 0.278713 Ga\n0.500000 0.152912 0.778713 Ga\n0.500000 0.653422 0.724289 Ga\n0.500000 0.009658 0.384212 Ga\n0.500000 0.496378 0.115139 Ga\n0.000000 0.503622 0.615139 Ga\n0.000000 0.990342 0.884212 Ga\n0.000000 0.252547 0.137342 Ga\n0.000000 0.741923 0.364991 Ga\n0.500000 0.258077 0.864991 Ga\n0.500000 0.747453 0.637342 Ga\n0.500000 0.933920 0.116396 Ga\n0.000000 0.066080 0.616396 Ga\n0.000000 0.664027 0.971626 Ga\n0.500000 0.335973 0.471626 Ga\n0.500000 0.837216 0.216787 Sb\n0.500000 0.342136 0.283902 Sb\n0.000000 0.657864 0.783902 Sb\n0.000000 0.162784 0.716787 Sb\n0.500000 0.303760 0.082390 Sb\n0.500000 0.811523 0.414868 Sb\n0.000000 0.188477 0.914868 Sb\n0.000000 0.696240 0.582390 Sb\n0.000000 0.052125 0.115375 Sb\n0.000000 0.544464 0.385487 Sb\n0.500000 0.455536 0.885487 Sb\n0.500000 0.947875 0.615375 Sb\n0.500000 0.127193 0.471254 Sb\n0.500000 0.633646 0.035740 Sb\n0.000000 0.366354 0.535740 Sb\n0.000000 0.872807 0.971254 Sb\n0.000000 0.029479 0.323113 Sb\n0.000000 0.525306 0.175549 Sb\n0.500000 0.474694 0.675549 Sb\n0.500000 0.970521 0.823113 Sb\n",
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"density": 5.525306724398263,
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"formula_full": "Ba12 Ga16 Sb20",
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"spacegroup": 31
},
{
"id": "mp-1203387",
"created_at": "2022-09-04T14:47:22.753696Z",
"structure_string": "Ba8 Ga4 Sb4 Se20\n1.0\n9.271603 0.000000 0.000000\n0.000000 9.458815 0.000000\n0.000000 0.000000 12.808909\nBa Ga Sb Se\n8 4 4 20\ndirect\n0.006899 0.123335 0.825029 Ba\n0.493101 0.376665 0.325029 Ba\n0.506899 0.876665 0.174971 Ba\n0.993101 0.623335 0.674971 Ba\n0.993101 0.876665 0.174971 Ba\n0.506899 0.623335 0.674971 Ba\n0.493101 0.123335 0.825029 Ba\n0.006899 0.376665 0.325029 Ba\n0.250000 0.332790 0.597073 Ga\n0.250000 0.167210 0.097073 Ga\n0.750000 0.667210 0.402927 Ga\n0.750000 0.832790 0.902927 Ga\n0.250000 0.980989 0.526732 Sb\n0.250000 0.519011 0.026732 Sb\n0.750000 0.019011 0.473268 Sb\n0.750000 0.480989 0.973268 Sb\n0.043299 0.175666 0.558510 Se\n0.456701 0.324334 0.058510 Se\n0.543299 0.824334 0.441490 Se\n0.956701 0.675666 0.941490 Se\n0.956701 0.824334 0.441490 Se\n0.543299 0.675666 0.941490 Se\n0.456701 0.175666 0.558510 Se\n0.043299 0.324334 0.058510 Se\n0.250000 0.883856 0.718460 Se\n0.250000 0.616144 0.218460 Se\n0.750000 0.116144 0.281540 Se\n0.750000 0.383856 0.781540 Se\n0.250000 0.392821 0.780167 Se\n0.250000 0.107179 0.280167 Se\n0.750000 0.607179 0.219833 Se\n0.750000 0.892821 0.719833 Se\n0.250000 0.961638 0.990333 Se\n0.250000 0.538362 0.490333 Se\n0.750000 0.038362 0.009667 Se\n0.750000 0.461638 0.509667 Se\n",
"nsites": 36,
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"elements": [
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"chemical_system": "Ba-Ga-Sb-Se",
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"formula_full": "Ba8 Ga4 Sb4 Se20",
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"energy": -167.07353316,
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"updated_at": "2021-11-28T01:38:07.902000Z",
"spacegroup": 62
},
{
"id": "mp-1200935",
"created_at": "2022-09-04T14:46:56.739947Z",
"structure_string": "Ba8 Ga4 Sb4 Te20\n1.0\n9.785476 0.000000 0.000000\n0.000000 9.994100 0.000000\n0.000000 0.000000 13.673562\nBa Ga Sb Te\n8 4 4 20\ndirect\n0.007168 0.122224 0.825904 Ba\n0.492832 0.377776 0.325904 Ba\n0.507168 0.877776 0.174096 Ba\n0.992832 0.622224 0.674096 Ba\n0.992832 0.877776 0.174096 Ba\n0.507168 0.622224 0.674096 Ba\n0.492832 0.122224 0.825904 Ba\n0.007168 0.377776 0.325904 Ba\n0.250000 0.335245 0.600030 Ga\n0.250000 0.164755 0.100030 Ga\n0.750000 0.664755 0.399970 Ga\n0.750000 0.835245 0.899970 Ga\n0.250000 0.982881 0.528818 Sb\n0.250000 0.517119 0.028818 Sb\n0.750000 0.017119 0.471182 Sb\n0.750000 0.482881 0.971182 Sb\n0.034550 0.176932 0.560614 Te\n0.465450 0.323068 0.060614 Te\n0.534550 0.823068 0.439386 Te\n0.965450 0.676932 0.939386 Te\n0.965450 0.823068 0.439386 Te\n0.534550 0.676932 0.939386 Te\n0.465450 0.176932 0.560614 Te\n0.034550 0.323068 0.060614 Te\n0.250000 0.881210 0.724494 Te\n0.250000 0.618790 0.224494 Te\n0.750000 0.118790 0.275506 Te\n0.750000 0.381210 0.775506 Te\n0.250000 0.397251 0.787911 Te\n0.250000 0.102749 0.287911 Te\n0.750000 0.602749 0.212089 Te\n0.750000 0.897251 0.712089 Te\n0.250000 0.952394 0.989819 Te\n0.250000 0.547606 0.489819 Te\n0.750000 0.047606 0.010181 Te\n0.750000 0.452394 0.510181 Te\n",
"nsites": 36,
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"formula_full": "Ba8 Ga4 Sb4 Te20",
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},
{
"id": "mp-1191072",
"created_at": "2022-09-04T14:47:56.408448Z",
"structure_string": "Ba2 Ga8 Se14\n1.0\n6.650097 0.000000 0.000000\n0.000000 7.770786 0.000000\n0.000000 7.755679 12.825570\nBa Ga Se\n2 8 14\ndirect\n0.353084 0.564044 0.453707 Ba\n0.646916 0.564044 0.953707 Ba\n0.166091 0.007101 0.759406 Ga\n0.833909 0.007101 0.259406 Ga\n0.008227 0.000118 0.499841 Ga\n0.991773 0.000118 0.999841 Ga\n0.158499 0.492454 0.772244 Ga\n0.841501 0.492454 0.272244 Ga\n0.363251 0.237405 0.274811 Ga\n0.636749 0.237405 0.774811 Ga\n0.149858 0.783947 0.945872 Se\n0.850142 0.783947 0.445872 Se\n0.361512 0.005574 0.460704 Se\n0.638488 0.005574 0.960704 Se\n0.108960 0.328761 0.957089 Se\n0.891040 0.328761 0.457089 Se\n0.017729 0.328762 0.190966 Se\n0.982271 0.328762 0.690966 Se\n0.509466 0.098275 0.177273 Se\n0.490534 0.098275 0.677273 Se\n0.495711 0.568390 0.220292 Se\n0.504289 0.568390 0.720292 Se\n0.029100 0.817089 0.195756 Se\n0.970900 0.817089 0.695756 Se\n",
"nsites": 24,
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"elements": [
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{
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{
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{
"id": "mp-1195574",
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"structure_string": "Ba16 Ga8 Se32\n1.0\n6.541475 0.000000 0.000000\n0.000000 13.435549 0.000000\n0.000000 5.193006 20.384230\nBa Ga Se\n16 8 32\ndirect\n0.234961 0.893156 0.216220 Ba\n0.734961 0.106844 0.283780 Ba\n0.765039 0.106844 0.783780 Ba\n0.265039 0.893156 0.716220 Ba\n0.743223 0.854206 0.048496 Ba\n0.243223 0.145794 0.451504 Ba\n0.256777 0.145794 0.951504 Ba\n0.756777 0.854206 0.548496 Ba\n0.237194 0.618428 0.037989 Ba\n0.737194 0.381572 0.462011 Ba\n0.762806 0.381572 0.962011 Ba\n0.262806 0.618428 0.537989 Ba\n0.231547 0.527524 0.312357 Ba\n0.731547 0.472476 0.187643 Ba\n0.768453 0.472476 0.687643 Ba\n0.268453 0.527524 0.812357 Ba\n0.323105 0.884899 0.401822 Ga\n0.823105 0.115101 0.098178 Ga\n0.676895 0.115101 0.598178 Ga\n0.176895 0.884899 0.901822 Ga\n0.316872 0.303542 0.099832 Ga\n0.816872 0.696458 0.400168 Ga\n0.683128 0.696458 0.900168 Ga\n0.183128 0.303542 0.599832 Ga\n0.736198 0.957915 0.178240 Se\n0.236198 0.042085 0.321760 Se\n0.263802 0.042085 0.821760 Se\n0.763802 0.957915 0.678240 Se\n0.245306 0.883709 0.014272 Se\n0.745306 0.116291 0.485728 Se\n0.754694 0.116291 0.985728 Se\n0.254694 0.883709 0.514272 Se\n0.692963 0.872569 0.384350 Se\n0.192963 0.127431 0.115650 Se\n0.307037 0.127431 0.615650 Se\n0.807037 0.872569 0.884350 Se\n0.186800 0.728575 0.374205 Se\n0.686800 0.271425 0.125795 Se\n0.813200 0.271425 0.625795 Se\n0.313200 0.728575 0.874205 Se\n0.419838 0.687889 0.174931 Se\n0.919838 0.312111 0.325069 Se\n0.580162 0.312111 0.825069 Se\n0.080162 0.687889 0.674931 Se\n0.050276 0.686726 0.174218 Se\n0.550276 0.313274 0.325782 Se\n0.949724 0.313274 0.825782 Se\n0.449724 0.686726 0.674218 Se\n0.227169 0.420655 0.164414 Se\n0.727169 0.579345 0.335586 Se\n0.772831 0.579345 0.835586 Se\n0.272831 0.420655 0.664414 Se\n0.235000 0.389212 0.482737 Se\n0.735000 0.610788 0.017263 Se\n0.765000 0.610788 0.517263 Se\n0.265000 0.389212 0.982737 Se\n",
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{
"id": "mp-7841",
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"structure_string": "Ba2 Ga4 Se8\n1.0\n3.182492 -5.764198 0.000000\n3.182492 5.764198 0.000000\n0.000000 0.000000 11.607871\nBa Ga Se\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Ba\n0.500000 0.500000 0.250000 Ba\n0.242141 0.759695 0.000000 Ga\n0.757859 0.240305 0.000000 Ga\n0.240305 0.757859 0.500000 Ga\n0.759695 0.242141 0.500000 Ga\n0.500000 0.000000 0.838807 Se\n0.000000 0.500000 0.661193 Se\n0.647325 0.824498 0.500000 Se\n0.352675 0.175502 0.500000 Se\n0.824498 0.647325 0.000000 Se\n0.175502 0.352675 0.000000 Se\n0.500000 0.000000 0.161193 Se\n0.000000 0.500000 0.338807 Se\n",
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{
"id": "mp-1227978",
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"structure_string": "Ba1 Ga2 Si1 Se6\n1.0\n6.531019 0.000000 0.000000\n-0.983081 6.582391 0.000000\n-1.471384 -1.387872 6.431915\nBa Ga Si Se\n1 2 1 6\ndirect\n0.979432 0.974749 0.968974 Ba\n0.531402 0.375866 0.797611 Ga\n0.799393 0.522075 0.388464 Ga\n0.378869 0.804240 0.528261 Si\n0.699559 0.865790 0.440047 Se\n0.426952 0.719334 0.848768 Se\n0.880178 0.440627 0.729738 Se\n0.124891 0.581503 0.257384 Se\n0.240195 0.104385 0.558545 Se\n0.571440 0.243841 0.114518 Se\n",
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]
}