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{
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{
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"structure_string": "Li4 Ti2 Fe6 O16\n1.0\n0.083685 -3.493245 4.936040\n5.986677 -0.051301 0.065538\n-0.005792 6.849899 4.839485\nLi Ti Fe O\n4 2 6 16\ndirect\n0.997209 0.242206 0.131935 Li\n0.499862 0.744694 0.631321 Li\n0.000752 0.754270 0.869066 Li\n0.501402 0.256237 0.368522 Li\n0.009667 0.999466 0.500917 Ti\n0.509084 0.504637 0.998625 Ti\n0.495847 0.002000 0.000394 Fe\n0.748628 0.246974 0.748032 Fe\n0.749138 0.752175 0.252653 Fe\n0.995183 0.497237 0.499626 Fe\n0.248863 0.746811 0.247893 Fe\n0.248962 0.252567 0.752807 Fe\n0.002116 0.519701 0.271462 O\n0.501667 0.021283 0.771741 O\n0.994118 0.479334 0.727944 O\n0.494286 0.980593 0.228047 O\n0.230360 0.761605 0.491230 O\n0.728783 0.263032 0.991137 O\n0.783673 0.744460 0.495886 O\n0.283012 0.247143 0.995899 O\n0.992791 0.973728 0.266128 O\n0.492575 0.475664 0.765251 O\n0.007329 0.024108 0.734993 O\n0.507409 0.525317 0.233954 O\n0.216554 0.254045 0.504596 O\n0.717042 0.756452 0.004509 O\n0.771820 0.236063 0.507954 O\n0.271870 0.738197 0.007476 O\n",
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{
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{
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"structure_string": "Ge4 H32 N8 O4 F24\n1.0\n7.482296 0.000000 0.000000\n0.000000 8.953677 0.000000\n0.000000 0.000000 9.411945\nGe H N O F\n4 32 8 4 24\ndirect\n0.989697 0.156672 0.250000 Ge\n0.510303 0.656672 0.250000 Ge\n0.010303 0.843328 0.750000 Ge\n0.489697 0.343328 0.750000 Ge\n0.840612 0.439730 0.063850 H\n0.659388 0.939730 0.436150 H\n0.159388 0.560270 0.563850 H\n0.340612 0.060270 0.936150 H\n0.159388 0.560270 0.936150 H\n0.340612 0.060270 0.563850 H\n0.840612 0.439730 0.436150 H\n0.659388 0.939730 0.063850 H\n0.939579 0.608992 0.104896 H\n0.560421 0.108992 0.395104 H\n0.060421 0.391008 0.604896 H\n0.439579 0.891008 0.895104 H\n0.060421 0.391008 0.895104 H\n0.439579 0.891008 0.604896 H\n0.939579 0.608992 0.395104 H\n0.560421 0.108992 0.104896 H\n0.850128 0.575830 0.937177 H\n0.649872 0.075830 0.562823 H\n0.149872 0.424170 0.437177 H\n0.350128 0.924170 0.062823 H\n0.149872 0.424170 0.062823 H\n0.350128 0.924170 0.437177 H\n0.850128 0.575830 0.562823 H\n0.649872 0.075830 0.937177 H\n0.132645 0.749293 0.250000 H\n0.367355 0.249293 0.250000 H\n0.867355 0.250707 0.750000 H\n0.632645 0.750707 0.750000 H\n0.932319 0.800630 0.250000 H\n0.567681 0.300630 0.250000 H\n0.067681 0.199370 0.750000 H\n0.432319 0.699370 0.750000 H\n0.915031 0.528769 0.023835 N\n0.584969 0.028769 0.476165 N\n0.084969 0.471231 0.523835 N\n0.415031 0.971231 0.976165 N\n0.084969 0.471231 0.976165 N\n0.415031 0.971231 0.523835 N\n0.915031 0.528769 0.476165 N\n0.584969 0.028769 0.023835 N\n0.009732 0.710746 0.250000 O\n0.490268 0.210746 0.250000 O\n0.990268 0.289254 0.750000 O\n0.509732 0.789254 0.750000 O\n0.127946 0.335337 0.250000 F\n0.372054 0.835337 0.250000 F\n0.872054 0.664663 0.750000 F\n0.627946 0.164663 0.750000 F\n0.846279 0.990416 0.250000 F\n0.653721 0.490416 0.250000 F\n0.153721 0.009584 0.750000 F\n0.346279 0.509584 0.750000 F\n0.134370 0.083757 0.113945 F\n0.365630 0.583757 0.386055 F\n0.865630 0.916243 0.613945 F\n0.634370 0.416243 0.886055 F\n0.865630 0.916243 0.886055 F\n0.634370 0.416243 0.613945 F\n0.134370 0.083757 0.386055 F\n0.365630 0.583757 0.113945 F\n0.846648 0.242110 0.112352 F\n0.653352 0.742110 0.387648 F\n0.153352 0.757890 0.612352 F\n0.346648 0.257890 0.887648 F\n0.153352 0.757890 0.887648 F\n0.346648 0.257890 0.612352 F\n0.846648 0.242110 0.387648 F\n0.653352 0.742110 0.112352 F\n",
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"structure_string": "Lu2 Mn12 P7\n1.0\n4.613048 -7.990034 0.000000\n4.613048 7.990034 0.000000\n0.000000 0.000000 3.578045\nLu Mn P\n2 12 7\ndirect\n0.666667 0.333333 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.761185 0.714918 0.000000 Mn\n0.285082 0.046268 0.000000 Mn\n0.953732 0.238815 0.000000 Mn\n0.490869 0.943676 0.000000 Mn\n0.056324 0.547193 0.000000 Mn\n0.452807 0.509131 0.000000 Mn\n0.725249 0.103022 0.500000 Mn\n0.896978 0.622228 0.500000 Mn\n0.377772 0.274751 0.500000 Mn\n0.555023 0.765718 0.500000 Mn\n0.234282 0.789305 0.500000 Mn\n0.210695 0.444977 0.500000 Mn\n0.461424 0.077442 0.500000 P\n0.922558 0.383982 0.500000 P\n0.616018 0.538576 0.500000 P\n0.744587 0.954180 0.000000 P\n0.045820 0.790407 0.000000 P\n0.209593 0.255413 0.000000 P\n0.333333 0.666667 0.000000 P\n",
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"elements": [
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],
"chemical_system": "Lu-Mn-P",
"density": 7.718441338451037,
"density_atomic": 0.07961719995090152,
"volume": 263.7621018190833,
"volume_molar": 7.563869068133198,
"formula_full": "Lu2 Mn12 P7",
"formula_reduced": "Lu2Mn12P7",
"formula_anonymous": "A2B7C12",
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"updated_at": "2021-11-28T01:37:28.985000Z",
"spacegroup": 174
},
{
"id": "mp-1188898",
"created_at": "2022-09-04T14:46:20.335368Z",
"structure_string": "Li2 La2 C4 O12\n1.0\n3.481953 3.954325 3.772097\n3.481953 -3.954325 3.772097\n7.011065 0.000000 -0.910987\nLi La C O\n2 2 4 12\ndirect\n0.749717 0.250283 0.250000 Li\n0.250283 0.749717 0.750000 Li\n0.803561 0.196439 0.750000 La\n0.196439 0.803561 0.250000 La\n0.323996 0.210375 0.628620 C\n0.789625 0.676004 0.871380 C\n0.676004 0.789625 0.371380 C\n0.210375 0.323996 0.128620 C\n0.545005 0.208944 0.561989 O\n0.791056 0.454995 0.938011 O\n0.454995 0.791056 0.438011 O\n0.208944 0.545005 0.061989 O\n0.203139 0.035854 0.804316 O\n0.964146 0.796861 0.695684 O\n0.796861 0.964146 0.195684 O\n0.035854 0.203139 0.304316 O\n0.789271 0.617755 0.479574 O\n0.382245 0.210729 0.020426 O\n0.210729 0.382245 0.520426 O\n0.617755 0.789271 0.979574 O\n",
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"elements": [
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"chemical_system": "C-La-Li-O",
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"density_atomic": 0.08538185548028833,
"volume": 234.24180567986483,
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"formula_full": "Li2 La2 C4 O12",
"formula_reduced": "LiLa(CO3)2",
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"updated_at": "2021-11-28T01:37:26.946000Z",
"spacegroup": 15
},
{
"id": "mp-1021788",
"created_at": "2022-09-04T14:46:20.365514Z",
"structure_string": "Mg12 Ni2 W2\n1.0\n4.704231 0.000000 0.000000\n0.000000 5.852847 0.000000\n0.000000 0.000000 10.722250\nMg Ni W\n12 2 2\ndirect\n0.000000 0.738572 0.084871 Mg\n0.000000 0.261428 0.084871 Mg\n0.000000 0.000000 0.327753 Mg\n0.500000 0.256305 0.421761 Mg\n0.500000 0.743695 0.421761 Mg\n0.500000 0.000000 0.169778 Mg\n0.000000 0.238572 0.584871 Mg\n0.000000 0.761428 0.584871 Mg\n0.000000 0.500000 0.827753 Mg\n0.500000 0.756305 0.921761 Mg\n0.500000 0.243695 0.921761 Mg\n0.500000 0.500000 0.669778 Mg\n0.000000 0.500000 0.302341 Ni\n0.000000 0.000000 0.802341 Ni\n0.500000 0.500000 0.186864 W\n0.500000 0.000000 0.686864 W\n",
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],
"chemical_system": "Mg-Ni-W",
"density": 4.368935647929411,
"density_atomic": 0.054197373804647946,
"volume": 295.21725642410826,
"volume_molar": 11.111499206043714,
"formula_full": "Mg12 Ni2 W2",
"formula_reduced": "Mg6NiW",
"formula_anonymous": "ABC6",
"energy": -52.34832394,
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"updated_at": "2021-11-28T01:37:26.316000Z",
"spacegroup": 38
}
]
}