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{
"id": "mp-505801",
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{
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{
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"structure_string": "Pr4 H8 C8 Cl8 O36\n1.0\n7.320066 0.000000 0.000000\n0.000000 8.334989 0.000000\n-6.263859 0.000000 14.418839\nPr H C Cl O\n4 8 8 8 36\ndirect\n0.343015 0.255314 0.093771 Pr\n0.656985 0.755314 0.406229 Pr\n0.656985 0.744686 0.906229 Pr\n0.343015 0.244686 0.593771 Pr\n0.058106 0.074478 0.912815 H\n0.941894 0.574478 0.587185 H\n0.941894 0.925522 0.087185 H\n0.058106 0.425522 0.412815 H\n0.271083 0.049168 0.914806 H\n0.728917 0.549168 0.585194 H\n0.728917 0.950832 0.085194 H\n0.271083 0.450832 0.414806 H\n0.649610 0.446979 0.282385 C\n0.350390 0.946979 0.217615 C\n0.350390 0.553021 0.717615 C\n0.649610 0.053021 0.782385 C\n0.443045 0.442676 0.289691 C\n0.556955 0.942676 0.210309 C\n0.556955 0.557324 0.710309 C\n0.443045 0.057324 0.789691 C\n0.964995 0.185237 0.275205 Cl\n0.035005 0.685237 0.224795 Cl\n0.035005 0.814763 0.724795 Cl\n0.964995 0.314763 0.775205 Cl\n0.249375 0.629650 0.000969 Cl\n0.750625 0.129650 0.499031 Cl\n0.750625 0.370350 0.999031 Cl\n0.249375 0.870350 0.500969 Cl\n0.315264 0.604803 0.100684 O\n0.684736 0.104803 0.399316 O\n0.684736 0.395197 0.899316 O\n0.315264 0.895197 0.600684 O\n0.246522 0.470759 0.959039 O\n0.753478 0.970759 0.540961 O\n0.753478 0.529241 0.040961 O\n0.246522 0.029241 0.459039 O\n0.199920 0.088311 0.952853 O\n0.800080 0.588311 0.547147 O\n0.800080 0.911689 0.047147 O\n0.199920 0.411689 0.452853 O\n0.386130 0.736090 0.981837 O\n0.613870 0.236090 0.518163 O\n0.613870 0.263910 0.018163 O\n0.386130 0.763910 0.481837 O\n0.213799 0.024860 0.155557 O\n0.786201 0.524860 0.344443 O\n0.786201 0.975140 0.844443 O\n0.213799 0.475140 0.655557 O\n0.569890 0.025385 0.144927 O\n0.430110 0.525385 0.355073 O\n0.430110 0.974615 0.855073 O\n0.569890 0.474615 0.644927 O\n0.051770 0.700754 0.963145 O\n0.948230 0.200754 0.536855 O\n0.948230 0.299246 0.036855 O\n0.051770 0.799246 0.463145 O\n0.659520 0.366290 0.215881 O\n0.340480 0.866290 0.284119 O\n0.340480 0.633710 0.784119 O\n0.659520 0.133710 0.715881 O\n0.311087 0.355299 0.232672 O\n0.688913 0.855299 0.267328 O\n0.688913 0.644701 0.767328 O\n0.311087 0.144701 0.732672 O\n",
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{
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"structure_string": "Fe1 Cl2 O14\n1.0\n3.891299 -6.739928 0.000000\n3.891299 6.739928 0.000000\n0.000000 0.000000 4.931249\nFe Cl O\n1 2 14\ndirect\n0.333333 0.666667 0.748661 Fe\n0.666667 0.333333 0.495341 Cl\n0.000000 0.000000 0.997834 Cl\n0.134754 0.567377 0.995044 O\n0.432623 0.567377 0.995044 O\n0.432623 0.865246 0.995044 O\n0.531856 0.765928 0.502284 O\n0.234072 0.765928 0.502284 O\n0.234072 0.468144 0.502284 O\n0.461840 0.230920 0.405254 O\n0.769080 0.230920 0.405254 O\n0.769080 0.538160 0.405254 O\n0.204559 0.102280 0.904503 O\n0.897720 0.102280 0.904503 O\n0.897720 0.795441 0.904503 O\n0.666667 0.333333 0.795095 O\n0.000000 0.000000 0.295161 O\n",
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{
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"structure_string": "Cs2 W2 Cl12\n1.0\n3.296297 6.259513 0.000000\n-3.296297 6.259513 0.000000\n0.000000 2.709360 12.469317\nCs W Cl\n2 2 12\ndirect\n0.116827 0.883173 0.250000 Cs\n0.883173 0.116827 0.750000 Cs\n0.000000 0.500000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.195179 0.373328 0.154109 Cl\n0.626672 0.804821 0.345891 Cl\n0.804821 0.626672 0.845891 Cl\n0.373328 0.195179 0.654109 Cl\n0.800205 0.883319 0.039210 Cl\n0.116681 0.199795 0.460790 Cl\n0.199795 0.116681 0.960790 Cl\n0.883319 0.800205 0.539210 Cl\n0.707025 0.462764 0.100830 Cl\n0.537236 0.292975 0.399170 Cl\n0.292975 0.537236 0.899170 Cl\n0.462764 0.707025 0.600830 Cl\n",
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{
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{
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},
{
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"structure_string": "Ca1 Al3 Au1\n1.0\n4.154969 0.000000 0.000000\n0.000000 4.154969 0.000000\n2.077485 2.077485 5.906513\nCa Al Au\n1 3 1\ndirect\n0.999395 0.999395 0.001209 Ca\n0.748435 0.248435 0.503131 Al\n0.248435 0.748435 0.503131 Al\n0.393757 0.393757 0.212486 Al\n0.609978 0.609978 0.780044 Au\n",
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],
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"formula_full": "Ca1 Al3 Au1",
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},
{
"id": "mp-1104036",
"created_at": "2022-09-04T14:44:29.378862Z",
"structure_string": "Gd6 Se4 N2 O2\n1.0\n1.983882 7.840806 0.000000\n-1.983882 7.840806 0.000000\n0.000000 1.252281 9.752963\nGd Se N O\n6 4 2 2\ndirect\n0.390980 0.390980 0.945873 Gd\n0.609020 0.609020 0.054127 Gd\n0.043940 0.043940 0.738191 Gd\n0.956060 0.956060 0.261809 Gd\n0.197327 0.197327 0.325326 Gd\n0.802673 0.802673 0.674674 Gd\n0.211825 0.211825 0.849473 Se\n0.788175 0.788175 0.150527 Se\n0.371250 0.371250 0.474150 Se\n0.628750 0.628750 0.525850 Se\n0.098033 0.098033 0.187981 N\n0.901967 0.901967 0.812019 N\n0.535005 0.535005 0.859989 O\n0.464995 0.464995 0.140011 O\n",
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],
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"density_atomic": 0.046140778504899324,
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"formula_full": "Gd6 Se4 N2 O2",
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},
{
"id": "mp-776237",
"created_at": "2022-09-04T14:44:29.380968Z",
"structure_string": "Li4 Mn3 Co3 Sn2 O16\n1.0\n5.809304 -0.007930 0.006426\n-2.911603 5.043938 0.000697\n0.008135 0.006111 9.638179\nLi Mn Co Sn O\n4 3 3 2 16\ndirect\n0.333515 0.666743 0.893803 Li\n0.001466 0.000788 0.995816 Li\n0.005684 0.003138 0.493452 Li\n0.670929 0.335604 0.388399 Li\n0.660781 0.830165 0.215246 Mn\n0.830451 0.661218 0.715962 Mn\n0.830245 0.169097 0.716013 Mn\n0.170743 0.830813 0.215731 Co\n0.170396 0.339928 0.215595 Co\n0.340777 0.170346 0.715358 Co\n0.328492 0.664088 0.491422 Sn\n0.659762 0.329896 0.995276 Sn\n0.153477 0.839304 0.603775 O\n0.035796 0.518176 0.330331 O\n0.334029 0.667249 0.112989 O\n0.999968 0.999777 0.307051 O\n0.002509 0.000997 0.808560 O\n0.153264 0.314094 0.603752 O\n0.484896 0.968245 0.332187 O\n0.484755 0.516196 0.332056 O\n0.309596 0.154757 0.103557 O\n0.682574 0.841267 0.603470 O\n0.518805 0.485945 0.832619 O\n0.518902 0.032777 0.832734 O\n0.670322 0.335536 0.611311 O\n0.840459 0.684300 0.103925 O\n0.967088 0.483527 0.833360 O\n0.840315 0.156328 0.104089 O\n",
"nsites": 28,
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"volume": 282.19275772962453,
"volume_molar": 6.069301816072775,
"formula_full": "Li4 Mn3 Co3 Sn2 O16",
"formula_reduced": "Li4Mn3Co3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
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}
]
}