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{
"id": "mp-1519242",
"created_at": "2022-09-04T14:47:02.716788Z",
"structure_string": "Sr2 Pr2 Eu2 Nb2 O12\n1.0\n5.889995 -0.006933 0.026191\n-0.000127 6.082249 0.007755\n0.047944 0.020587 8.460650\nSr Pr Eu Nb O\n2 2 2 2 12\ndirect\n0.514052 0.552732 0.250387 Sr\n0.485948 0.447268 0.749613 Sr\n0.500000 0.000000 -0.000000 Pr\n0.000000 0.500000 0.500000 Pr\n0.983579 0.055529 0.248655 Eu\n0.016421 0.944471 0.751345 Eu\n0.000000 0.500000 -0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.173331 0.218167 0.941235 O\n0.323794 0.721335 0.557580 O\n0.826669 0.781833 0.058765 O\n0.676206 0.278665 0.442420 O\n0.278693 0.682675 0.946034 O\n0.220467 0.180730 0.557166 O\n0.721307 0.317325 0.053966 O\n0.779533 0.819270 0.442834 O\n0.389737 0.966632 0.272430 O\n0.102379 0.460570 0.227995 O\n0.610263 0.033368 0.727570 O\n0.897621 0.539430 0.772005 O\n",
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{
"id": "mp-1080630",
"created_at": "2022-09-04T14:47:00.329475Z",
"structure_string": "Ce16 Se32\n1.0\n-9.344283 9.344283 4.398653\n9.344283 -9.344283 4.398653\n9.344283 9.344283 -4.398653\nCe Se\n16 32\ndirect\n0.505970 0.505421 0.752473 Ce\n0.752948 0.753497 0.247527 Ce\n0.003497 0.255970 0.500549 Ce\n0.755421 0.502948 0.499451 Ce\n0.744030 0.244579 0.747527 Ce\n0.497052 0.996503 0.252473 Ce\n0.246503 0.494030 0.999451 Ce\n0.494579 0.247052 0.000549 Ce\n0.995996 0.998148 0.747292 Ce\n0.250856 0.248704 0.252708 Ce\n0.498704 0.745996 0.497848 Ce\n0.248148 0.000856 0.502152 Ce\n0.254004 0.751852 0.752708 Ce\n0.999144 0.501296 0.247292 Ce\n0.751296 0.004004 0.002152 Ce\n0.001852 0.749144 0.997848 Ce\n0.149043 0.999466 0.904194 Se\n0.095272 0.244849 0.095806 Se\n0.494849 0.899043 0.649577 Se\n0.249466 0.845272 0.350423 Se\n0.100957 0.750534 0.595806 Se\n0.154728 0.505151 0.404194 Se\n0.755151 0.850957 0.850423 Se\n0.000534 0.904728 0.149577 Se\n0.653926 0.498498 0.903404 Se\n0.595094 0.750522 0.096596 Se\n0.000522 0.403926 0.655428 Se\n0.748498 0.345094 0.344572 Se\n0.596074 0.251502 0.596596 Se\n0.654906 0.999478 0.403404 Se\n0.249478 0.346074 0.844572 Se\n0.501502 0.404906 0.155428 Se\n0.846196 0.003027 0.596199 Se\n0.406829 0.249997 0.403801 Se\n0.499997 0.596196 0.343169 Se\n0.253027 0.156829 0.656831 Se\n0.403804 0.746973 0.903801 Se\n0.843171 0.500003 0.096199 Se\n0.750003 0.153804 0.156831 Se\n0.996973 0.593171 0.843169 Se\n0.348306 0.496804 0.593521 Se\n0.903283 0.754785 0.406479 Se\n0.004785 0.098306 0.351502 Se\n0.746804 0.653283 0.648498 Se\n0.901694 0.253196 0.906479 Se\n0.346717 0.995215 0.093521 Se\n0.245215 0.651694 0.148498 Se\n0.503196 0.096717 0.851502 Se\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "Ce-Se",
"density": 5.1542579098287415,
"density_atomic": 0.031244212098933067,
"volume": 1536.2845396136302,
"volume_molar": 19.274420302010576,
"formula_full": "Ce16 Se32",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -292.6366371,
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"updated_at": "2021-11-28T01:37:50.416000Z",
"spacegroup": 88
},
{
"id": "mp-1111348",
"created_at": "2022-09-04T14:47:03.320444Z",
"structure_string": "Na1 Li2 Fe1 F6\n1.0\n5.804127 0.000000 0.000000\n2.902064 5.026521 0.000000\n2.902064 1.675507 4.739050\nNa Li Fe F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Fe\n0.236542 0.763458 0.236542 F\n0.763458 0.763458 0.236542 F\n0.763458 0.236542 0.763458 F\n0.763458 0.236542 0.236542 F\n0.236542 0.763458 0.763458 F\n0.236542 0.236542 0.763458 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"density": 2.4826127339711705,
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"volume": 138.259728197332,
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"formula_full": "Na1 Li2 Fe1 F6",
"formula_reduced": "NaLi2FeF6",
"formula_anonymous": "ABC2D6",
"energy": -52.01531944,
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},
{
"id": "mp-1197170",
"created_at": "2022-09-04T14:46:58.984499Z",
"structure_string": "Zn24 P16\n1.0\n-5.719146 5.719146 5.719146\n5.719146 -5.719146 5.719146\n5.719146 5.719146 -5.719146\nZn P\n24 16\ndirect\n0.475556 0.227740 0.464511 Zn\n0.236772 0.272260 0.747817 Zn\n0.024444 0.488955 0.752183 Zn\n0.263228 0.011045 0.035489 Zn\n0.227740 0.464511 0.475556 Zn\n0.272260 0.747817 0.236772 Zn\n0.488955 0.752183 0.024444 Zn\n0.011045 0.035489 0.263228 Zn\n0.464511 0.475556 0.227740 Zn\n0.747817 0.236772 0.272260 Zn\n0.752183 0.024444 0.488955 Zn\n0.035489 0.263228 0.011045 Zn\n0.524444 0.772260 0.535489 Zn\n0.763228 0.727740 0.252183 Zn\n0.975556 0.511045 0.247817 Zn\n0.736772 0.988955 0.964511 Zn\n0.772260 0.535489 0.524444 Zn\n0.727740 0.252183 0.763228 Zn\n0.511045 0.247817 0.975556 Zn\n0.988955 0.964511 0.736772 Zn\n0.535489 0.524444 0.772260 Zn\n0.252183 0.763228 0.727740 Zn\n0.247817 0.975556 0.511045 Zn\n0.964511 0.736772 0.988955 Zn\n0.500000 0.000000 0.500000 P\n0.500000 0.500000 0.000000 P\n0.000000 0.500000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.760237 0.250000 0.010237 P\n0.739763 0.750000 0.489763 P\n0.250000 0.010237 0.760237 P\n0.750000 0.489763 0.739763 P\n0.010237 0.760237 0.250000 P\n0.489763 0.739763 0.750000 P\n0.239763 0.750000 0.989763 P\n0.260237 0.250000 0.510237 P\n0.750000 0.989763 0.239763 P\n0.250000 0.510237 0.260237 P\n0.989763 0.239763 0.750000 P\n0.510237 0.260237 0.250000 P\n",
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"elements": [
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"density": 4.5835178569628505,
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"volume": 748.261743894559,
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"formula_full": "Zn24 P16",
"formula_reduced": "Zn3P2",
"formula_anonymous": "A2B3",
"energy": -123.50733449,
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"updated_at": "2021-11-28T01:37:47.683000Z",
"spacegroup": 206
},
{
"id": "mp-1026356",
"created_at": "2022-09-04T14:47:16.976367Z",
"structure_string": "Te4 W3 Se2\n1.0\n1.738808 -3.011704 0.000000\n1.738808 3.011704 0.000000\n0.000000 0.000000 32.083216\nTe W Se\n4 3 2\ndirect\n0.333333 0.666667 0.711013 Te\n0.333333 0.666667 0.173669 Te\n0.333333 0.666667 0.826331 Te\n0.333333 0.666667 0.288987 Te\n0.000000 0.000000 0.768666 W\n0.000000 0.000000 0.231334 W\n0.333333 0.666667 0.000000 W\n0.000000 0.000000 0.050820 Se\n0.000000 0.000000 0.949180 Se\n",
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"elements": [
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"W",
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],
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"density": 6.028096020456972,
"density_atomic": 0.02678370809801256,
"volume": 336.02516750351793,
"volume_molar": 22.484342862319586,
"formula_full": "Te4 W3 Se2",
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"formula_anonymous": "A2B3C4",
"energy": -62.9823559,
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},
{
"id": "mp-5338",
"created_at": "2022-09-04T14:47:02.415014Z",
"structure_string": "Zn8 Se8 O24\n1.0\n6.351544 0.000000 0.000000\n0.000000 7.516500 0.000000\n0.000000 0.000000 12.076788\nZn Se O\n8 8 24\ndirect\n0.865928 0.391098 0.594977 Zn\n0.365928 0.608902 0.905023 Zn\n0.634072 0.891098 0.405023 Zn\n0.134072 0.108902 0.094977 Zn\n0.134072 0.608902 0.405023 Zn\n0.634072 0.391098 0.094977 Zn\n0.365928 0.108902 0.594977 Zn\n0.865928 0.891098 0.905023 Zn\n0.889211 0.962314 0.642933 Se\n0.389211 0.037686 0.857067 Se\n0.610789 0.462314 0.357067 Se\n0.110789 0.537686 0.142933 Se\n0.110789 0.037686 0.357067 Se\n0.610789 0.962314 0.142933 Se\n0.389211 0.537686 0.642933 Se\n0.889211 0.462314 0.857067 Se\n0.014913 0.656328 0.906420 O\n0.514913 0.343672 0.593580 O\n0.485087 0.156328 0.093580 O\n0.985087 0.843672 0.406420 O\n0.985087 0.343672 0.093580 O\n0.485087 0.656328 0.406420 O\n0.514913 0.843672 0.906420 O\n0.014913 0.156328 0.593580 O\n0.657811 0.472832 0.934619 O\n0.157811 0.527168 0.565381 O\n0.842189 0.972832 0.065381 O\n0.342189 0.027168 0.434619 O\n0.342189 0.527168 0.065381 O\n0.842189 0.472832 0.434619 O\n0.157811 0.027168 0.934619 O\n0.657811 0.972832 0.565381 O\n0.796821 0.034251 0.769007 O\n0.296821 0.965749 0.730993 O\n0.703179 0.534251 0.230993 O\n0.203179 0.465749 0.269007 O\n0.203179 0.965749 0.230993 O\n0.703179 0.034251 0.269007 O\n0.296821 0.465749 0.769007 O\n0.796821 0.534251 0.730993 O\n",
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"density": 4.432244325961188,
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"formula_full": "Zn8 Se8 O24",
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"spacegroup": 61
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{
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"structure_string": "Ni4 H16 I8 O32\n1.0\n6.915130 0.000000 0.000000\n0.000000 9.140627 0.000000\n0.000000 0.000000 12.323418\nNi H I O\n4 16 8 32\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.231784 0.604519 0.352034 H\n0.731784 0.895481 0.647966 H\n0.768216 0.104519 0.147966 H\n0.268216 0.395481 0.852034 H\n0.768216 0.395481 0.647966 H\n0.268216 0.104519 0.352034 H\n0.231784 0.895481 0.852034 H\n0.731784 0.604519 0.147966 H\n0.263839 0.432117 0.352581 H\n0.763839 0.067883 0.647419 H\n0.736161 0.932117 0.147419 H\n0.236161 0.567883 0.852581 H\n0.736161 0.567883 0.647419 H\n0.236161 0.932117 0.352581 H\n0.263839 0.067883 0.852581 H\n0.763839 0.432117 0.147419 H\n0.221368 0.275939 0.136750 I\n0.721368 0.224061 0.863250 I\n0.778632 0.775939 0.363250 I\n0.278632 0.724061 0.636750 I\n0.778632 0.724061 0.863250 I\n0.278632 0.775939 0.136750 I\n0.221368 0.224061 0.636750 I\n0.721368 0.275939 0.363250 I\n0.441110 0.291442 0.053851 O\n0.941110 0.208558 0.946149 O\n0.558890 0.791442 0.446149 O\n0.058890 0.708558 0.553851 O\n0.558890 0.708558 0.946149 O\n0.058890 0.791442 0.053851 O\n0.441110 0.208558 0.553851 O\n0.941110 0.291442 0.446149 O\n0.324939 0.276646 0.273530 O\n0.824939 0.223354 0.726470 O\n0.675061 0.776646 0.226470 O\n0.175061 0.723354 0.773530 O\n0.675061 0.723354 0.726470 O\n0.175061 0.776646 0.273530 O\n0.324939 0.223354 0.773530 O\n0.824939 0.276646 0.226470 O\n0.178567 0.078569 0.123993 O\n0.678567 0.421431 0.876007 O\n0.821433 0.578569 0.376007 O\n0.321433 0.921431 0.623993 O\n0.821433 0.921431 0.876007 O\n0.321433 0.578569 0.123993 O\n0.178567 0.421431 0.623993 O\n0.678567 0.078569 0.376007 O\n0.240893 0.518204 0.400059 O\n0.740893 0.981796 0.599941 O\n0.759107 0.018204 0.099941 O\n0.259107 0.481796 0.900059 O\n0.759107 0.481796 0.599941 O\n0.259107 0.018204 0.400059 O\n0.240893 0.981796 0.900059 O\n0.740893 0.518204 0.099941 O\n",
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},
{
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"structure_string": "Cu4 S2\n1.0\n2.964953 4.552951 0.000000\n-2.964953 4.552951 0.000000\n0.000000 0.055995 5.627616\nCu S\n4 2\ndirect\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.317542 0.317542 0.244852 S\n0.682458 0.682458 0.755148 S\n",
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{
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"structure_string": "Li12 Sb8 P12 O48\n1.0\n9.324436 0.000000 0.000000\n0.000000 8.813557 0.000000\n0.000000 8.650785 12.773602\nLi Sb P O\n12 8 12 48\ndirect\n0.511202 0.588921 0.349015 Li\n0.087514 0.227590 0.685850 Li\n0.778334 0.638120 0.182659 Li\n0.278334 0.361880 0.317341 Li\n0.587514 0.772410 0.814150 Li\n0.011202 0.411079 0.150985 Li\n0.988798 0.588921 0.849015 Li\n0.412486 0.227590 0.185850 Li\n0.721666 0.638120 0.682659 Li\n0.221666 0.361880 0.817341 Li\n0.912486 0.772410 0.314150 Li\n0.488798 0.411079 0.650985 Li\n0.027023 0.868512 0.902583 Sb\n0.455388 0.664778 0.096029 Sb\n0.955388 0.335222 0.403971 Sb\n0.527023 0.131488 0.597417 Sb\n0.472977 0.868512 0.402583 Sb\n0.044612 0.664778 0.596029 Sb\n0.544612 0.335222 0.903971 Sb\n0.972977 0.131488 0.097417 Sb\n0.258246 0.454175 0.490709 P\n0.379445 0.059365 0.831357 P\n0.103220 0.718525 0.159685 P\n0.603220 0.281475 0.340315 P\n0.879445 0.940635 0.668643 P\n0.758246 0.545825 0.009291 P\n0.241754 0.454175 0.990709 P\n0.120555 0.059365 0.331357 P\n0.396780 0.718525 0.659685 P\n0.896780 0.281475 0.840315 P\n0.620555 0.940635 0.168643 P\n0.741754 0.545825 0.509291 P\n0.863270 0.521731 0.448699 O\n0.878613 0.071866 0.898290 O\n0.665718 0.367537 0.592856 O\n0.570865 0.744354 0.200078 O\n0.367418 0.320718 0.580061 O\n0.994352 0.641267 0.252859 O\n0.220357 0.082917 0.799927 O\n0.395200 0.922117 0.951299 O\n0.250901 0.619543 0.198301 O\n0.196151 0.356964 0.440204 O\n0.474139 0.997315 0.773238 O\n0.034747 0.670923 0.084867 O\n0.534747 0.329077 0.415133 O\n0.974139 0.002685 0.726762 O\n0.696151 0.643036 0.059796 O\n0.750901 0.380457 0.301699 O\n0.895200 0.077883 0.548701 O\n0.720357 0.917083 0.700073 O\n0.494352 0.358733 0.247141 O\n0.867418 0.679282 0.919939 O\n0.070865 0.255646 0.299922 O\n0.165718 0.632463 0.907144 O\n0.378613 0.928134 0.601710 O\n0.363270 0.478269 0.051301 O\n0.636730 0.521731 0.948699 O\n0.621387 0.071866 0.398290 O\n0.834282 0.367537 0.092856 O\n0.929135 0.744354 0.700078 O\n0.132582 0.320718 0.080061 O\n0.505648 0.641267 0.752859 O\n0.279643 0.082917 0.299927 O\n0.104800 0.922117 0.451299 O\n0.249099 0.619543 0.698301 O\n0.303849 0.356964 0.940204 O\n0.025861 0.997315 0.273238 O\n0.465253 0.670923 0.584867 O\n0.965253 0.329077 0.915133 O\n0.525861 0.002685 0.226762 O\n0.803849 0.643036 0.559796 O\n0.749099 0.380457 0.801699 O\n0.604800 0.077883 0.048701 O\n0.779643 0.917083 0.200073 O\n0.005648 0.358733 0.747141 O\n0.632582 0.679282 0.419939 O\n0.429135 0.255646 0.799922 O\n0.334282 0.632463 0.407144 O\n0.121387 0.928134 0.101710 O\n0.136730 0.478269 0.551301 O\n",
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"formula_full": "Li12 Sb8 P12 O48",
"formula_reduced": "Li3Sb2(PO4)3",
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"updated_at": "2021-11-28T01:37:59.015000Z",
"spacegroup": 14
},
{
"id": "mp-1522228",
"created_at": "2022-09-04T14:47:09.862485Z",
"structure_string": "K1 Ca1 Pr1 W1 O6\n1.0\n-0.000000 -4.164729 -4.164729\n4.164729 0.000000 -4.164729\n4.164729 -4.164729 0.000000\nK Ca Pr W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 W\n0.732830 0.267170 0.267170 O\n0.267170 0.732830 0.732830 O\n0.732830 0.267170 0.732830 O\n0.267170 0.732830 0.267170 O\n0.732830 0.732830 0.267170 O\n0.267170 0.267170 0.732830 O\n",
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"formula_full": "K1 Ca1 Pr1 W1 O6",
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{
"id": "mp-568916",
"created_at": "2022-09-04T14:47:05.805308Z",
"structure_string": "K12 In2 Te8 Cl2\n1.0\n5.745190 -9.950961 0.000000\n5.745190 9.950961 0.000000\n0.000000 0.000000 8.141902\nK In Te Cl\n12 2 8 2\ndirect\n0.124353 0.875647 0.518067 K\n0.751293 0.875647 0.518067 K\n0.957762 0.478881 0.319084 K\n0.521119 0.478881 0.319084 K\n0.875647 0.751293 0.018067 K\n0.248707 0.124353 0.018067 K\n0.521119 0.042238 0.319084 K\n0.124353 0.248707 0.518067 K\n0.875647 0.124353 0.018067 K\n0.042238 0.521119 0.819084 K\n0.478881 0.957762 0.819084 K\n0.478881 0.521119 0.819084 K\n0.666667 0.333333 0.705325 In\n0.333333 0.666667 0.205325 In\n0.397075 0.198538 0.597925 Te\n0.602925 0.801462 0.097925 Te\n0.666667 0.333333 0.053230 Te\n0.801462 0.602925 0.597925 Te\n0.198538 0.397075 0.097925 Te\n0.333333 0.666667 0.553230 Te\n0.198538 0.801462 0.097925 Te\n0.801462 0.198538 0.597925 Te\n0.000000 0.000000 0.276819 Cl\n0.000000 0.000000 0.776819 Cl\n",
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{
"id": "mp-18554",
"created_at": "2022-09-04T14:47:04.517340Z",
"structure_string": "Mn8 Be6 Si6 Se2 O24\n1.0\n8.444913 0.000000 0.000000\n0.000000 8.444913 0.000000\n0.000000 0.000000 8.444913\nMn Be Si Se O\n8 6 6 2 24\ndirect\n0.677952 0.677952 0.677952 Mn\n0.177952 0.177952 0.177952 Mn\n0.322048 0.677952 0.322048 Mn\n0.322048 0.322048 0.677952 Mn\n0.677952 0.322048 0.322048 Mn\n0.822048 0.177952 0.822048 Mn\n0.177952 0.822048 0.822048 Mn\n0.822048 0.822048 0.177952 Mn\n0.250000 0.500000 0.000000 Be\n0.500000 0.000000 0.750000 Be\n0.500000 0.000000 0.250000 Be\n0.000000 0.250000 0.500000 Be\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.750000 0.000000 0.500000 Si\n0.250000 0.000000 0.500000 Si\n0.000000 0.500000 0.750000 Si\n0.000000 0.500000 0.250000 Si\n0.500000 0.250000 0.000000 Si\n0.500000 0.750000 0.000000 Si\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n0.142779 0.857165 0.578101 O\n0.642779 0.078101 0.357165 O\n0.921899 0.642835 0.642779 O\n0.078101 0.642835 0.357221 O\n0.642835 0.642779 0.921899 O\n0.357165 0.357221 0.921899 O\n0.857221 0.857165 0.421899 O\n0.857221 0.142835 0.578101 O\n0.642779 0.921899 0.642835 O\n0.142835 0.578101 0.857221 O\n0.578101 0.142779 0.857165 O\n0.578101 0.857221 0.142835 O\n0.857165 0.421899 0.857221 O\n0.421899 0.857221 0.857165 O\n0.142779 0.142835 0.421899 O\n0.357221 0.921899 0.357165 O\n0.357221 0.078101 0.642835 O\n0.857165 0.578101 0.142779 O\n0.921899 0.357165 0.357221 O\n0.642835 0.357221 0.078101 O\n0.357165 0.642779 0.078101 O\n0.421899 0.142779 0.142835 O\n0.142835 0.421899 0.142779 O\n0.078101 0.357165 0.642779 O\n",
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]
}