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{
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{
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"spacegroup": 176
},
{
"id": "mp-5928",
"created_at": "2022-09-04T14:41:05.594973Z",
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{
"id": "mp-555785",
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"structure_string": "Nd4 Ti4 O14\n1.0\n0.000000 5.195156 5.195156\n5.195156 0.000000 5.195156\n5.195156 5.195156 0.000000\nNd Ti O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Nd\n0.625000 0.625000 0.125000 Nd\n0.625000 0.125000 0.625000 Nd\n0.125000 0.625000 0.625000 Nd\n0.125000 0.125000 0.125000 Ti\n0.625000 0.125000 0.125000 Ti\n0.125000 0.625000 0.125000 Ti\n0.125000 0.125000 0.625000 Ti\n0.799902 0.200098 0.200098 O\n0.200098 0.799902 0.799902 O\n0.200098 0.200098 0.799902 O\n0.049902 0.049902 0.450098 O\n0.049902 0.450098 0.450098 O\n0.799902 0.799902 0.200098 O\n0.450098 0.049902 0.049902 O\n0.200098 0.799902 0.200098 O\n0.450098 0.049902 0.450098 O\n0.450098 0.450098 0.049902 O\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.049902 0.450098 0.049902 O\n0.799902 0.200098 0.799902 O\n",
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{
"id": "mp-556481",
"created_at": "2022-09-04T14:41:05.610487Z",
"structure_string": "Sr2 U2 Se4 O16\n1.0\n5.799096 0.004682 -0.391754\n-2.420013 6.207336 -1.751872\n-0.035968 -0.021135 11.472999\nSr U Se O\n2 2 4 16\ndirect\n0.331926 0.751265 0.562548 Sr\n0.668074 0.248735 0.437452 Sr\n0.168932 0.262656 0.163204 U\n0.831068 0.737344 0.836796 U\n0.698667 0.191090 0.877671 Se\n0.727517 0.691766 0.341689 Se\n0.301333 0.808910 0.122329 Se\n0.272483 0.308234 0.658311 Se\n0.093159 0.865112 0.029692 O\n0.119413 0.583412 0.157659 O\n0.562771 0.665312 0.910952 O\n0.437229 0.334688 0.089048 O\n0.919836 0.622052 0.426845 O\n0.681453 0.979965 0.752736 O\n0.095685 0.810049 0.757047 O\n0.674444 0.894047 0.442532 O\n0.904315 0.189951 0.242953 O\n0.906841 0.134888 0.970308 O\n0.080164 0.377948 0.573155 O\n0.318547 0.020035 0.247264 O\n0.325556 0.105953 0.557468 O\n0.559654 0.521324 0.658588 O\n0.440346 0.478676 0.341412 O\n0.880587 0.416588 0.842341 O\n",
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"formula_full": "Sr2 U2 Se4 O16",
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{
"id": "mp-1095927",
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"structure_string": "Ta2 Ti1 W1\n1.0\n-4.725457 5.494960 7.861796\n4.725457 -5.494960 7.861796\n4.725457 5.494960 -7.861796\nTa Ti W\n2 1 1\ndirect\n0.000000 0.251508 0.251508 Ta\n0.000000 0.748492 0.748492 Ta\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 W\n",
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{
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{
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{
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{
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"structure_string": "Ba3 Pb1 S4 O16\n1.0\n5.528398 0.000000 0.000000\n0.000000 7.206501 0.000000\n0.000000 0.017860 8.903740\nBa Pb S O\n3 1 4 16\ndirect\n0.500000 0.840605 0.184888 Ba\n0.000000 0.341117 0.315947 Ba\n0.000000 0.159337 0.814975 Ba\n0.500000 0.662342 0.686530 Pb\n0.000000 0.688351 0.934675 S\n0.000000 0.810231 0.439163 S\n0.500000 0.310943 0.062319 S\n0.500000 0.189818 0.563314 S\n0.000000 0.547708 0.812899 O\n0.000000 0.948629 0.314554 O\n0.500000 0.450903 0.185243 O\n0.500000 0.046504 0.685141 O\n0.220966 0.809525 0.916514 O\n0.779325 0.688669 0.422991 O\n0.719345 0.189283 0.079978 O\n0.281174 0.311682 0.581390 O\n0.280655 0.189283 0.079978 O\n0.718826 0.311682 0.581390 O\n0.779034 0.809525 0.916514 O\n0.220675 0.688669 0.422991 O\n0.000000 0.606176 0.086640 O\n0.000000 0.897272 0.588649 O\n0.500000 0.395924 0.911125 O\n0.500000 0.105823 0.412191 O\n",
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{
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"structure_string": "Tm2 Bi2 O6\n1.0\n5.314893 -2.974748 0.000000\n5.314893 2.974748 0.000000\n3.649925 0.000000 4.875987\nTm Bi O\n2 2 6\ndirect\n0.142997 0.142997 0.142997 Tm\n0.857003 0.857003 0.857003 Tm\n0.357922 0.357922 0.357922 Bi\n0.642078 0.642078 0.642078 Bi\n0.785553 0.010712 0.454302 O\n0.989288 0.545698 0.214447 O\n0.545698 0.214447 0.989288 O\n0.454302 0.785553 0.010712 O\n0.010712 0.454302 0.785553 O\n0.214447 0.989288 0.545698 O\n",
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"density": 9.174080653033887,
"density_atomic": 0.06485788142326028,
"volume": 154.18326625164255,
"volume_molar": 9.28513332203949,
"formula_full": "Tm2 Bi2 O6",
"formula_reduced": "TmBiO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:35:11.356000Z",
"spacegroup": 148
},
{
"id": "mp-26192",
"created_at": "2022-09-04T14:41:05.207131Z",
"structure_string": "Li2 Ni4 P10 O32\n1.0\n18.462403 0.000000 -0.361424\n0.000000 6.812889 0.000000\n0.014480 0.000000 5.036443\nLi Ni P O\n2 4 10 32\ndirect\n0.968143 0.644185 0.735719 Li\n0.468143 0.355815 0.735719 Li\n0.092915 0.814220 0.261091 Ni\n0.592915 0.185780 0.261091 Ni\n0.406540 0.819938 0.738535 Ni\n0.906540 0.180062 0.738535 Ni\n0.128027 0.536930 0.743802 P\n0.249998 0.752795 0.005634 P\n0.628027 0.463070 0.743802 P\n0.418699 0.126058 0.227560 P\n0.581323 0.873321 0.773889 P\n0.081323 0.126679 0.773889 P\n0.371768 0.532735 0.251015 P\n0.749998 0.247205 0.005634 P\n0.918699 0.873942 0.227560 P\n0.871768 0.467265 0.251015 P\n0.290187 0.605246 0.209302 O\n0.571579 0.940596 0.061521 O\n0.511481 0.787640 0.656767 O\n0.117009 0.974662 0.600572 O\n0.303861 0.865131 0.845664 O\n0.883241 0.036209 0.384654 O\n0.112758 0.562701 0.449599 O\n0.011481 0.212360 0.656767 O\n0.358770 0.302671 0.208107 O\n0.612758 0.437299 0.449599 O\n0.617009 0.025338 0.600572 O\n0.432646 0.082150 0.933861 O\n0.572687 0.368811 0.922920 O\n0.071579 0.059404 0.061521 O\n0.858770 0.697329 0.208107 O\n0.422206 0.613864 0.046079 O\n0.638396 0.691929 0.798990 O\n0.195846 0.867105 0.160266 O\n0.932646 0.917850 0.933861 O\n0.709185 0.398209 0.809346 O\n0.383241 0.963791 0.384654 O\n0.072687 0.631189 0.922920 O\n0.695846 0.132895 0.160266 O\n0.393126 0.556928 0.541471 O\n0.485612 0.211324 0.373656 O\n0.985612 0.788675 0.373656 O\n0.893126 0.443072 0.541471 O\n0.790187 0.394754 0.209302 O\n0.922206 0.386136 0.046079 O\n0.803861 0.134869 0.845664 O\n0.209185 0.601791 0.809346 O\n0.138396 0.308071 0.798990 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.805541850063329,
"density_atomic": 0.07576582070625755,
"volume": 633.5310507107811,
"volume_molar": 7.9483607566896275,
"formula_full": "Li2 Ni4 P10 O32",
"formula_reduced": "LiNi2P5O16",
"formula_anonymous": "AB2C5D16",
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"updated_at": "2021-11-28T01:35:08.993000Z",
"spacegroup": 7
}
]
}