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{
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"structure_string": "H4 W4 O14\n1.0\n-3.697232 3.697232 5.170162\n3.697232 -3.697232 5.170162\n3.697232 3.697232 -5.170162\nH W O\n4 4 14\ndirect\n0.341790 0.841790 0.500000 H\n0.158210 0.658210 0.500000 H\n0.408210 0.408210 0.000000 H\n0.591790 0.591790 0.000000 H\n0.875000 0.125000 0.250000 W\n0.875000 0.625000 0.750000 W\n0.875000 0.125000 0.750000 W\n0.375000 0.125000 0.250000 W\n0.186209 0.186209 0.000000 O\n0.813791 0.813791 0.000000 O\n0.181080 0.818920 0.000000 O\n0.818920 0.181080 0.000000 O\n0.181080 0.181080 0.362160 O\n0.818920 0.818920 0.637840 O\n0.563791 0.063791 0.500000 O\n0.936209 0.436209 0.500000 O\n0.568920 0.431080 0.500000 O\n0.931080 0.068920 0.500000 O\n0.568920 0.068920 0.137840 O\n0.931080 0.431080 0.862160 O\n0.250000 0.750000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-6120",
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"structure_string": "Sr32 Al48 Mo8 O128\n1.0\n-9.554388 -9.554388 9.501870\n-9.554388 9.554388 -9.501870\n9.554388 -9.554388 -9.501870\nSr Al Mo O\n32 48 8 128\ndirect\n0.505942 0.752971 0.502971 Sr\n0.750000 0.497029 0.002971 Sr\n0.005942 0.002971 0.252971 Sr\n0.250000 0.747029 0.752971 Sr\n0.494058 0.247029 0.497029 Sr\n0.250000 0.502971 0.997029 Sr\n0.994058 0.997029 0.747029 Sr\n0.750000 0.252971 0.247029 Sr\n0.008948 0.504474 0.254474 Sr\n0.750000 0.745526 0.754474 Sr\n0.508948 0.754474 0.004474 Sr\n0.250000 0.995526 0.504474 Sr\n0.991052 0.495526 0.745526 Sr\n0.250000 0.254474 0.245526 Sr\n0.491052 0.245526 0.995526 Sr\n0.750000 0.004474 0.495526 Sr\n0.243348 0.739071 0.241073 Sr\n0.502002 0.497725 0.741073 Sr\n0.743348 0.741073 0.239071 Sr\n0.497998 0.995723 0.739071 Sr\n0.756652 0.260929 0.758927 Sr\n0.497998 0.502275 0.258927 Sr\n0.256652 0.258927 0.760929 Sr\n0.502002 0.004277 0.260929 Sr\n0.997998 0.239071 0.495723 Sr\n0.256652 0.997725 0.995723 Sr\n0.002002 0.241073 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"spacegroup": 142
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{
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"structure_string": "Li3 U3 Br12\n1.0\n3.673896 -6.363375 0.000000\n3.673896 6.363375 0.000000\n0.000000 0.000000 12.723811\nLi U Br\n3 3 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.666667 0.333333 0.500000 Li\n0.333333 0.666667 0.500000 Li\n0.666667 0.333333 0.000000 U\n0.333333 0.666667 0.000000 U\n0.000000 0.000000 0.500000 U\n0.332965 0.332965 0.617602 Br\n0.667035 0.667035 0.382398 Br\n0.667035 0.000000 0.617602 Br\n0.332965 0.000000 0.382398 Br\n0.000000 0.667035 0.617602 Br\n0.000000 0.332965 0.382398 Br\n0.320115 0.320115 0.123342 Br\n0.679885 0.679885 0.876658 Br\n0.679885 0.000000 0.123342 Br\n0.320115 0.000000 0.876658 Br\n0.000000 0.679885 0.123342 Br\n0.000000 0.320115 0.876658 Br\n",
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{
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"structure_string": "K16 Fe8 P8 H40 C16 O80\n1.0\n10.485413 0.000000 0.000000\n0.000000 11.915508 0.000000\n0.000000 0.000000 15.768272\nK Fe P H C O\n16 8 8 40 16 80\ndirect\n0.800390 0.167535 0.131159 K\n0.172011 0.332687 0.884553 K\n0.300390 0.832465 0.368841 K\n0.827989 0.667313 0.115447 K\n0.672011 0.167313 0.884553 K\n0.327989 0.832687 0.115447 K\n0.327989 0.332687 0.384553 K\n0.800390 0.667535 0.368841 K\n0.699610 0.667535 0.868841 K\n0.300390 0.332465 0.131159 K\n0.827989 0.167313 0.384553 K\n0.172011 0.832687 0.615447 K\n0.672011 0.667313 0.615447 K\n0.699610 0.167535 0.631159 K\n0.199610 0.832465 0.868841 K\n0.199610 0.332465 0.631159 K\n0.395832 0.082818 0.738675 Fe\n0.604168 0.917182 0.261325 Fe\n0.395832 0.582818 0.761325 Fe\n0.104168 0.082818 0.238675 Fe\n0.104168 0.582818 0.261325 Fe\n0.604168 0.417182 0.238675 Fe\n0.895832 0.417182 0.738675 Fe\n0.895832 0.917182 0.761325 Fe\n0.155464 0.094104 0.023198 P\n0.844536 0.905896 0.976802 P\n0.655464 0.405896 0.023198 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"formula_full": "Dy12 Al20 O48",
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{
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"structure_string": "Na4 P4 H8 O4 F24\n1.0\n6.118517 0.000000 0.000000\n0.000000 7.987671 0.000000\n0.000000 0.000000 10.714874\nNa P H O F\n4 4 8 4 24\ndirect\n0.750000 0.250000 0.238410 Na\n0.750000 0.750000 0.261590 Na\n0.250000 0.250000 0.738410 Na\n0.250000 0.750000 0.761590 Na\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.000000 P\n0.000000 0.000000 0.500000 P\n0.500000 0.500000 0.500000 P\n0.069774 0.504911 0.177140 H\n0.430226 0.995089 0.177140 H\n0.430226 0.004911 0.322860 H\n0.069774 0.495089 0.322860 H\n0.930226 0.504911 0.677140 H\n0.569774 0.995089 0.677140 H\n0.569774 0.004911 0.822860 H\n0.930226 0.495089 0.822860 H\n0.525310 0.000000 0.250000 O\n0.974690 0.500000 0.250000 O\n0.474690 0.000000 0.750000 O\n0.025310 0.500000 0.750000 O\n0.235591 0.529514 0.005321 F\n0.264409 0.970486 0.005321 F\n0.532711 0.650772 0.101993 F\n0.967289 0.849228 0.101993 F\n0.020874 0.136686 0.114150 F\n0.479126 0.363314 0.114150 F\n0.479126 0.636686 0.385850 F\n0.020874 0.863314 0.385850 F\n0.967289 0.150772 0.398007 F\n0.532711 0.349228 0.398007 F\n0.264409 0.029514 0.494679 F\n0.235591 0.470486 0.494679 F\n0.764409 0.529514 0.505321 F\n0.735591 0.970486 0.505321 F\n0.467289 0.650772 0.601993 F\n0.032711 0.849228 0.601993 F\n0.979126 0.136686 0.614150 F\n0.520874 0.363314 0.614150 F\n0.520874 0.636686 0.885850 F\n0.979126 0.863314 0.885850 F\n0.032711 0.150772 0.898007 F\n0.467289 0.349228 0.898007 F\n0.735591 0.029514 0.994679 F\n0.764409 0.470486 0.994679 F\n",
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"formula_full": "Na4 P4 H8 O4 F24",
"formula_reduced": "NaPH2OF6",
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{
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"created_at": "2022-09-04T14:42:57.352657Z",
"structure_string": "Yb8 Br12 O2\n1.0\n4.733997 -8.199524 0.000000\n4.733997 8.199524 0.000000\n0.000000 0.000000 7.186689\nYb Br O\n8 12 2\ndirect\n0.203565 0.796435 0.002857 Yb\n0.333333 0.666667 0.409930 Yb\n0.203565 0.407129 0.002857 Yb\n0.592871 0.796435 0.002857 Yb\n0.407129 0.203565 0.502857 Yb\n0.666667 0.333333 0.909930 Yb\n0.796435 0.592871 0.502857 Yb\n0.796435 0.203565 0.502857 Yb\n0.137870 0.862130 0.384348 Br\n0.070645 0.535322 0.705707 Br\n0.137870 0.275739 0.384348 Br\n0.464678 0.929355 0.705707 Br\n0.464678 0.535322 0.705707 Br\n0.275739 0.137870 0.884348 Br\n0.724261 0.862130 0.384348 Br\n0.535322 0.464678 0.205707 Br\n0.862130 0.724261 0.884348 Br\n0.535322 0.070645 0.205707 Br\n0.929355 0.464678 0.205707 Br\n0.862130 0.137870 0.884348 Br\n0.333333 0.666667 0.100648 O\n0.666667 0.333333 0.600648 O\n",
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"density": 7.069158914625808,
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"formula_full": "Yb8 Br12 O2",
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"formula_anonymous": "AB4C6",
"energy": -100.50490589,
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]
}