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{
"id": "mp-1204233",
"created_at": "2022-09-04T14:41:30.021668Z",
"structure_string": "Mn4 Zn4 Br16 O24\n1.0\n0.000000 0.000000 5.450666\n14.109043 0.000000 0.000000\n0.000000 13.963864 0.000000\nMn Zn Br O\n4 4 16 24\ndirect\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.700040 0.194756 Zn\n0.000000 0.299960 0.805244 Zn\n0.000000 0.200040 0.305244 Zn\n0.000000 0.799960 0.694756 Zn\n0.000000 0.928870 0.116151 Br\n0.000000 0.071130 0.883849 Br\n0.000000 0.428870 0.383849 Br\n0.000000 0.571130 0.616151 Br\n0.000000 0.643956 0.043184 Br\n0.000000 0.356044 0.956816 Br\n0.000000 0.143956 0.456816 Br\n0.000000 0.856044 0.543184 Br\n0.257340 0.758095 0.318137 Br\n0.257340 0.241905 0.681863 Br\n0.742660 0.258095 0.181863 Br\n0.742660 0.741905 0.818137 Br\n0.742660 0.241905 0.681863 Br\n0.742660 0.758095 0.318137 Br\n0.257340 0.741905 0.818137 Br\n0.257340 0.258095 0.181863 Br\n0.500000 0.945481 0.891596 O\n0.500000 0.054519 0.108404 O\n0.500000 0.445481 0.608404 O\n0.500000 0.554519 0.391596 O\n0.249740 0.905026 0.041026 O\n0.249740 0.094974 0.958974 O\n0.750260 0.405026 0.458974 O\n0.750260 0.594974 0.541026 O\n0.750260 0.094974 0.958974 O\n0.750260 0.905026 0.041026 O\n0.249740 0.594974 0.541026 O\n0.249740 0.405026 0.458974 O\n0.500000 0.373858 0.953029 O\n0.500000 0.626142 0.046971 O\n0.500000 0.873858 0.546971 O\n0.500000 0.126142 0.453029 O\n0.308384 0.513809 0.888344 O\n0.308384 0.486191 0.111656 O\n0.691616 0.013809 0.611656 O\n0.691616 0.986191 0.388344 O\n0.691616 0.486191 0.111656 O\n0.691616 0.513809 0.888344 O\n0.308384 0.986191 0.388344 O\n0.308384 0.013809 0.611656 O\n",
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{
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"structure_string": "Pt4 C16 I16 N4\n1.0\n-5.986184 7.774413 8.029394\n5.986184 -7.774413 8.029394\n5.986184 7.774413 -8.029394\nPt C I N\n4 16 16 4\ndirect\n0.196086 0.595547 0.291633 Pt\n0.696086 0.404453 0.600539 Pt\n0.798443 0.099584 0.398027 Pt\n0.298443 0.900416 0.698859 Pt\n0.533642 0.291079 0.127304 C\n0.836225 0.708921 0.242563 C\n0.336225 0.093662 0.127304 C\n0.033642 0.906338 0.242563 C\n0.747445 0.611673 0.217463 C\n0.605790 0.388327 0.135772 C\n0.105790 0.970018 0.217463 C\n0.247445 0.029982 0.135772 C\n0.384329 0.619889 0.849961 C\n0.230071 0.380111 0.764440 C\n0.730071 0.965632 0.849961 C\n0.884329 0.034368 0.764440 C\n0.256036 0.573178 0.773825 C\n0.200647 0.426822 0.682858 C\n0.700647 0.017789 0.773825 C\n0.756036 0.982211 0.682858 C\n0.643814 0.188282 0.332096 I\n0.143814 0.811718 0.455532 I\n0.353860 0.693652 0.547511 I\n0.853860 0.306348 0.660208 I\n0.035465 0.518459 0.053924 I\n0.535465 0.481541 0.517006 I\n0.763608 0.608624 0.872232 I\n0.263608 0.391376 0.154984 I\n0.361258 0.756332 0.285338 I\n0.529006 0.243668 0.604925 I\n0.029006 0.424081 0.285338 I\n0.861258 0.575919 0.604925 I\n0.233079 0.098599 0.831678 I\n0.733079 0.901401 0.134480 I\n0.949195 0.011521 0.460716 I\n0.449195 0.988479 0.937675 I\n0.675683 0.500000 0.175683 N\n0.175683 0.000000 0.175683 N\n0.328517 0.500000 0.828517 N\n0.828517 0.000000 0.828517 N\n",
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"volume": 1494.722012027238,
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"formula_full": "Pt4 C16 I16 N4",
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{
"id": "mp-1192277",
"created_at": "2022-09-04T14:41:30.035130Z",
"structure_string": "Mn2 C10 I2 O10\n1.0\n3.820447 -5.583664 0.000000\n3.820447 5.583664 0.000000\n0.000000 0.000000 11.007568\nMn C I O\n2 10 2 10\ndirect\n0.144754 0.855246 0.250000 Mn\n0.855246 0.144754 0.750000 Mn\n0.309591 0.690409 0.250000 C\n0.690409 0.309591 0.750000 C\n0.309498 0.042144 0.369110 C\n0.042144 0.309498 0.630890 C\n0.309498 0.042144 0.130890 C\n0.042144 0.309498 0.869110 C\n0.690502 0.957856 0.630890 C\n0.957856 0.690502 0.369110 C\n0.690502 0.957856 0.869110 C\n0.957856 0.690502 0.130890 C\n0.897910 0.102090 0.250000 I\n0.102090 0.897910 0.750000 I\n0.413009 0.586991 0.250000 O\n0.586991 0.413009 0.750000 O\n0.411265 0.160249 0.440345 O\n0.160249 0.411265 0.559655 O\n0.411265 0.160249 0.059655 O\n0.160249 0.411265 0.940345 O\n0.588735 0.839751 0.559655 O\n0.839751 0.588735 0.440345 O\n0.588735 0.839751 0.940345 O\n0.839751 0.588735 0.059655 O\n",
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"volume": 469.62891486200647,
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"formula_full": "Mn2 C10 I2 O10",
"formula_reduced": "MnC5IO5",
"formula_anonymous": "ABC5D5",
"energy": -182.21510565,
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"spacegroup": 63
},
{
"id": "mp-1106192",
"created_at": "2022-09-04T14:41:30.040588Z",
"structure_string": "Eu4 Zr4 Se12\n1.0\n3.971888 0.000000 0.000000\n0.000000 8.913961 0.000000\n0.000000 0.000000 14.467180\nEu Zr Se\n4 4 12\ndirect\n0.250000 0.437323 0.322205 Eu\n0.250000 0.937323 0.177795 Eu\n0.750000 0.562677 0.677795 Eu\n0.750000 0.062677 0.822205 Eu\n0.250000 0.170246 0.556586 Zr\n0.250000 0.670246 0.943414 Zr\n0.750000 0.829754 0.443414 Zr\n0.750000 0.329754 0.056586 Zr\n0.250000 0.021238 0.389806 Se\n0.250000 0.521238 0.110194 Se\n0.750000 0.978762 0.610194 Se\n0.750000 0.478762 0.889806 Se\n0.250000 0.156945 0.985311 Se\n0.250000 0.656945 0.514689 Se\n0.750000 0.843055 0.014689 Se\n0.750000 0.343055 0.485311 Se\n0.250000 0.293965 0.720567 Se\n0.250000 0.793965 0.779433 Se\n0.750000 0.706035 0.279433 Se\n0.750000 0.206035 0.220567 Se\n",
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"density": 6.225299332672766,
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"volume": 512.214193101151,
"volume_molar": 15.423129850624761,
"formula_full": "Eu4 Zr4 Se12",
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{
"id": "mp-1225289",
"created_at": "2022-09-04T14:41:30.060262Z",
"structure_string": "Dy2 Te1 S2\n1.0\n-2.103613 2.671108 6.793570\n2.103613 -2.671108 6.793570\n2.103613 2.671108 -6.793570\nDy Te S\n2 1 2\ndirect\n0.833989 0.333989 0.500000 Dy\n0.166011 0.666011 0.500000 Dy\n0.000000 0.000000 0.000000 Te\n0.706465 0.706465 0.000000 S\n0.293535 0.293535 0.000000 S\n",
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"density": 5.619496870236206,
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"volume": 152.6916682575092,
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"formula_full": "Dy2 Te1 S2",
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"energy": -31.34634875,
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{
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"structure_string": "Cr2 Fe1 Se3 S1\n1.0\n0.000000 3.545328 0.000000\n0.080902 0.000000 6.236323\n5.422906 1.772664 -2.977682\nCr Fe Se S\n2 1 3 1\ndirect\n0.264422 0.728398 0.471157 Cr\n0.746100 0.270065 0.507801 Cr\n0.983920 0.000250 0.032160 Fe\n0.624709 0.029218 0.750581 Se\n0.116304 0.556248 0.767391 Se\n0.889881 0.442920 0.220238 Se\n0.374664 0.972902 0.250672 S\n",
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"formula_full": "Cr2 Fe1 Se3 S1",
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{
"id": "mp-1181370",
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"structure_string": "K3 Lu1 B2 P2 O14\n1.0\n12.724618 -2.814411 0.000000\n12.724618 2.814411 0.000000\n12.102131 0.000000 4.834795\nK Lu B P O\n3 1 2 2 14\ndirect\n0.500000 0.500000 0.500000 K\n0.398541 0.398541 0.398541 K\n0.601459 0.601459 0.601459 K\n0.000000 0.000000 0.000000 Lu\n0.113906 0.113906 0.113906 B\n0.886094 0.886094 0.886094 B\n0.712293 0.712293 0.712293 P\n0.287707 0.287707 0.287707 P\n0.842073 0.858160 0.399482 O\n0.858160 0.399482 0.842073 O\n0.399482 0.842073 0.858160 O\n0.157927 0.141840 0.600518 O\n0.141840 0.600518 0.157927 O\n0.600518 0.157927 0.141840 O\n0.754205 0.754205 0.754205 O\n0.245795 0.245795 0.245795 O\n0.183014 0.844919 0.317538 O\n0.844919 0.317538 0.183014 O\n0.317538 0.183014 0.844919 O\n0.816986 0.155081 0.682462 O\n0.155081 0.682462 0.816986 O\n0.682462 0.816986 0.155081 O\n",
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{
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"structure_string": "Na1 Nd1 V4 O12\n1.0\n5.313008 0.000000 0.000000\n0.000000 5.313008 0.000000\n-0.000000 0.000000 7.533544\nNa Nd V O\n1 1 4 12\ndirect\n0.500000 0.500000 -0.000000 Na\n0.000000 -0.000000 0.500000 Nd\n-0.000000 0.500000 0.755495 V\n0.000000 0.500000 0.244505 V\n0.500000 -0.000000 0.755495 V\n0.500000 -0.000000 0.244505 V\n0.245262 0.245262 0.255083 O\n0.245262 0.245262 0.744917 O\n0.754738 0.754738 0.744917 O\n0.754738 0.754738 0.255083 O\n0.754738 0.245262 0.744917 O\n0.754738 0.245262 0.255083 O\n0.245262 0.754738 0.744917 O\n0.245262 0.754738 0.255083 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 -0.000000 0.000000 O\n",
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"formula_full": "Na1 Nd1 V4 O12",
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{
"id": "mp-1178360",
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"structure_string": "Dy4 In4 O12\n1.0\n5.521777 0.000000 0.000000\n0.000000 5.866607 0.000000\n0.000000 0.000000 8.191486\nDy In O\n4 4 12\ndirect\n0.021149 0.935015 0.750000 Dy\n0.478851 0.435015 0.750000 Dy\n0.521149 0.564985 0.250000 Dy\n0.978851 0.064985 0.250000 Dy\n0.000000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.145752 0.428145 0.250000 O\n0.183444 0.187022 0.573950 O\n0.183444 0.187022 0.926050 O\n0.316556 0.687022 0.573950 O\n0.316556 0.687022 0.926050 O\n0.354248 0.928145 0.250000 O\n0.645752 0.071855 0.750000 O\n0.683444 0.312978 0.073950 O\n0.683444 0.312978 0.426050 O\n0.816556 0.812978 0.073950 O\n0.816556 0.812978 0.426050 O\n0.854248 0.571855 0.750000 O\n",
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{
"id": "mp-1217437",
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"structure_string": "Te4 Pt4 Pb4\n1.0\n6.742692 0.000000 0.000000\n0.000000 6.742692 0.000000\n0.000000 0.000000 6.742692\nTe Pt Pb\n4 4 4\ndirect\n0.869530 0.130470 0.630470 Te\n0.130470 0.630470 0.869530 Te\n0.630470 0.869530 0.130470 Te\n0.369530 0.369530 0.369530 Te\n0.491386 0.508614 0.008614 Pt\n0.508614 0.008614 0.491386 Pt\n0.008614 0.491386 0.508614 Pt\n0.991386 0.991386 0.991386 Pt\n0.129938 0.870062 0.370062 Pb\n0.870062 0.370062 0.129938 Pb\n0.370062 0.129938 0.870062 Pb\n0.629938 0.629938 0.629938 Pb\n",
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