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{
"id": "mp-6386",
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"structure_string": "K16 Zn8 Ge8 O32\n1.0\n5.629397 0.000000 0.000000\n0.000000 11.292724 0.000000\n0.000000 0.000000 16.050426\nK Zn Ge O\n16 8 8 32\ndirect\n0.955253 0.734773 0.995015 K\n0.044747 0.265227 0.495015 K\n0.044747 0.234773 0.995015 K\n0.955253 0.765227 0.495015 K\n0.453710 0.732083 0.127672 K\n0.546290 0.267917 0.627672 K\n0.546290 0.232083 0.127672 K\n0.453710 0.767917 0.627672 K\n0.994002 0.515067 0.373563 K\n0.005998 0.484933 0.873563 K\n0.005998 0.015067 0.373563 K\n0.491549 0.986448 0.252895 K\n0.491549 0.513552 0.752895 K\n0.508451 0.486448 0.252895 K\n0.508451 0.013552 0.752895 K\n0.994002 0.984933 0.873563 K\n0.486305 0.510125 0.501674 Zn\n0.030170 0.239102 0.248008 Zn\n0.030170 0.260898 0.748008 Zn\n0.969830 0.739102 0.248008 Zn\n0.486305 0.989875 0.001674 Zn\n0.513695 0.010125 0.501674 Zn\n0.513695 0.489875 0.001674 Zn\n0.969830 0.760898 0.748008 Zn\n0.983453 0.990180 0.123551 Ge\n0.016547 0.009820 0.623551 Ge\n0.016547 0.490180 0.123551 Ge\n0.983453 0.509820 0.623551 Ge\n0.473056 0.764507 0.377818 Ge\n0.526944 0.235493 0.877818 Ge\n0.526944 0.264507 0.377818 Ge\n0.473056 0.735493 0.877818 Ge\n0.707820 0.513145 0.104424 O\n0.292180 0.486855 0.604424 O\n0.292180 0.013145 0.104424 O\n0.707820 0.986855 0.604424 O\n0.177215 0.525251 0.030584 O\n0.822785 0.474749 0.530584 O\n0.822785 0.025251 0.030584 O\n0.177215 0.974749 0.530584 O\n0.611003 0.601002 0.911297 O\n0.388997 0.398998 0.411297 O\n0.388997 0.101002 0.911297 O\n0.611003 0.898998 0.411297 O\n0.102684 0.584422 0.207753 O\n0.897316 0.415578 0.707753 O\n0.897316 0.084422 0.207753 O\n0.910327 0.840290 0.149630 O\n0.203156 0.693601 0.827446 O\n0.796844 0.306399 0.327446 O\n0.796844 0.193601 0.827446 O\n0.203156 0.806399 0.327446 O\n0.672089 0.692467 0.307771 O\n0.327911 0.307533 0.807771 O\n0.327911 0.192467 0.307771 O\n0.672089 0.807533 0.807771 O\n0.409814 0.674893 0.466399 O\n0.590186 0.325107 0.966399 O\n0.590186 0.174893 0.466399 O\n0.409814 0.825107 0.966399 O\n0.910327 0.659710 0.649630 O\n0.089673 0.340290 0.149630 O\n0.089673 0.159710 0.649630 O\n0.102684 0.915578 0.707753 O\n",
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"formula_full": "K16 Zn8 Ge8 O32",
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"updated_at": "2021-11-28T01:34:57.942000Z",
"spacegroup": 29
},
{
"id": "mp-1209681",
"created_at": "2022-09-04T14:40:54.275482Z",
"structure_string": "Rb6 Tb6 F30\n1.0\n7.739199 0.000000 0.000000\n3.111575 8.293824 0.000000\n3.077474 1.585734 10.934255\nRb Tb F\n6 6 30\ndirect\n0.740483 0.664012 0.079035 Rb\n0.259517 0.335988 0.920965 Rb\n0.223983 0.999280 0.266197 Rb\n0.776017 0.000720 0.733803 Rb\n0.230988 0.664116 0.570049 Rb\n0.769012 0.335884 0.429951 Rb\n0.238862 0.180389 0.594349 Tb\n0.761138 0.819611 0.405651 Tb\n0.771761 0.161271 0.053308 Tb\n0.228239 0.838729 0.946692 Tb\n0.216396 0.533968 0.242422 Tb\n0.783604 0.466032 0.757578 Tb\n0.107285 0.394901 0.703945 F\n0.892715 0.605099 0.296055 F\n0.197707 0.369030 0.427618 F\n0.802293 0.630970 0.572382 F\n0.487592 0.242623 0.621252 F\n0.512408 0.757377 0.378748 F\n0.088906 0.064081 0.042547 F\n0.911094 0.935919 0.957453 F\n0.338501 0.734018 0.123681 F\n0.661499 0.265982 0.876319 F\n0.080061 0.740224 0.358656 F\n0.919939 0.259776 0.641344 F\n0.153978 0.011184 0.522169 F\n0.846022 0.988816 0.477831 F\n0.149873 0.326450 0.195365 F\n0.850127 0.673550 0.804635 F\n0.491523 0.339058 0.153030 F\n0.508477 0.660942 0.846970 F\n0.455162 0.536318 0.334747 F\n0.544838 0.463682 0.665253 F\n0.515180 0.052069 0.066213 F\n0.484820 0.947931 0.933787 F\n0.494760 0.075320 0.421991 F\n0.505240 0.924680 0.578009 F\n0.221530 0.031259 0.778555 F\n0.778470 0.968741 0.221445 F\n0.810472 0.296957 0.189466 F\n0.189528 0.703043 0.810534 F\n0.133437 0.622454 0.056768 F\n0.866563 0.377546 0.943232 F\n",
"nsites": 42,
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"elements": [
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"volume": 701.8430877122495,
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"formula_full": "Rb6 Tb6 F30",
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{
"id": "mp-1080551",
"created_at": "2022-09-04T14:40:54.363560Z",
"structure_string": "U2 Ni2 Sb4\n1.0\n4.346683 0.000000 0.000000\n0.000000 4.346683 0.000000\n0.000000 0.000000 9.107323\nU Ni Sb\n2 2 4\ndirect\n0.000000 0.500000 0.731427 U\n0.500000 0.000000 0.268573 U\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.341341 Sb\n0.500000 0.000000 0.658659 Sb\n",
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"elements": [
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"Ni",
"Sb"
],
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"density": 10.427039292047624,
"density_atomic": 0.04649254394640916,
"volume": 172.0706014543194,
"volume_molar": 12.95291728269715,
"formula_full": "U2 Ni2 Sb4",
"formula_reduced": "UNiSb2",
"formula_anonymous": "ABC2",
"energy": -54.15447941,
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"updated_at": "2021-11-28T01:35:23.187000Z",
"spacegroup": 129
},
{
"id": "mp-1176820",
"created_at": "2022-09-04T14:40:54.456207Z",
"structure_string": "Li4 Ca4 Fe12 Sn4 O32\n1.0\n10.999743 0.000000 0.000000\n0.000000 6.093655 0.000000\n0.000000 0.023921 9.341983\nLi Ca Fe Sn O\n4 4 12 4 32\ndirect\n0.383839 0.881860 0.000069 Li\n0.883839 0.118140 0.999931 Li\n0.135429 0.865983 0.451043 Li\n0.635429 0.134017 0.548957 Li\n0.343467 0.383328 0.989683 Ca\n0.843467 0.616672 0.010317 Ca\n0.157956 0.373900 0.494209 Ca\n0.657956 0.626100 0.505791 Ca\n0.105139 0.376378 0.812079 Fe\n0.600504 0.376092 0.830784 Fe\n0.100504 0.623908 0.169216 Fe\n0.605139 0.623622 0.187921 Fe\n0.389366 0.375849 0.315935 Fe\n0.382077 0.873003 0.314469 Fe\n0.893820 0.870893 0.340962 Fe\n0.893362 0.375839 0.338343 Fe\n0.393820 0.129107 0.659038 Fe\n0.393362 0.624161 0.661657 Fe\n0.882077 0.126997 0.685531 Fe\n0.889366 0.624151 0.684065 Fe\n0.119918 0.874092 0.807718 Sn\n0.602939 0.878402 0.832016 Sn\n0.102939 0.121598 0.167984 Sn\n0.619918 0.125908 0.192282 Sn\n0.717358 0.621911 0.779135 O\n0.712449 0.132955 0.768199 O\n0.927387 0.876310 0.834212 O\n0.924695 0.373107 0.834395 O\n0.475083 0.128154 0.870658 O\n0.475654 0.627213 0.868565 O\n0.162623 0.130934 0.953813 O\n0.156019 0.618418 0.954010 O\n0.662623 0.869066 0.046187 O\n0.656019 0.381582 0.045990 O\n0.975083 0.871846 0.129342 O\n0.975654 0.372787 0.131435 O\n0.427387 0.123690 0.165788 O\n0.424695 0.626893 0.165605 O\n0.217358 0.378089 0.220865 O\n0.212449 0.867045 0.231801 O\n0.791104 0.123116 0.275856 O\n0.782970 0.623800 0.277286 O\n0.570378 0.868888 0.331522 O\n0.572592 0.378639 0.335557 O\n0.024078 0.120564 0.373328 O\n0.022794 0.622842 0.368763 O\n0.337411 0.129636 0.450632 O\n0.339588 0.620503 0.452037 O\n0.837411 0.870364 0.549368 O\n0.839588 0.379497 0.547963 O\n0.524078 0.879436 0.626672 O\n0.522794 0.377158 0.631237 O\n0.072592 0.621361 0.664443 O\n0.070378 0.131112 0.668478 O\n0.291104 0.876884 0.724144 O\n0.282970 0.376200 0.722714 O\n",
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"formula_full": "Li4 Ca4 Fe12 Sn4 O32",
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{
"id": "mp-1106049",
"created_at": "2022-09-04T14:40:54.472459Z",
"structure_string": "Co4 Ag4 O8\n1.0\n1.521874 -2.635964 0.000000\n1.521874 2.635964 0.000000\n0.000000 0.000000 24.940706\nCo Ag O\n4 4 8\ndirect\n0.666667 0.333333 0.875001 Co\n0.333333 0.666667 0.124999 Co\n0.333333 0.666667 0.375001 Co\n0.666667 0.333333 0.624999 Co\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n0.000000 0.000000 0.915623 O\n0.000000 0.000000 0.084377 O\n0.000000 0.000000 0.415623 O\n0.000000 0.000000 0.584377 O\n0.333333 0.666667 0.834386 O\n0.666667 0.333333 0.165614 O\n0.666667 0.333333 0.334386 O\n0.333333 0.666667 0.665614 O\n",
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"formula_full": "Co4 Ag4 O8",
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{
"id": "mp-684872",
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"structure_string": "Ba4 La6 Ti4 Cr6 O30\n1.0\n-0.000007 -0.000322 5.643783\n7.939352 0.000007 -0.000009\n0.000016 13.951819 -2.822689\nBa La Ti Cr O\n4 6 4 6 30\ndirect\n0.998500 0.000001 0.996972 Ba\n0.998500 0.499998 0.996974 Ba\n0.601484 0.999998 0.203019 Ba\n0.601485 0.500000 0.203018 Ba\n0.800009 0.000007 0.600009 La\n0.799996 0.500005 0.600001 La\n0.203013 0.999993 0.406158 La\n0.203052 0.500012 0.406164 La\n0.396965 0.000001 0.793839 La\n0.396966 0.500007 0.793839 La\n0.101824 0.250001 0.203639 Ti\n0.101826 0.750000 0.203635 Ti\n0.498180 0.249994 0.996349 Ti\n0.498183 0.750006 0.996352 Ti\n0.299996 0.750004 0.600005 Cr\n0.701380 0.249997 0.402789 Cr\n0.898637 0.249997 0.797216 Cr\n0.300007 0.250007 0.600005 Cr\n0.701380 0.749998 0.402795 Cr\n0.898637 0.749999 0.797213 Cr\n0.299967 0.000001 0.599991 O\n0.299976 0.500000 0.599987 O\n0.799983 0.250001 0.099995 O\n0.799983 0.749998 0.099994 O\n0.299965 0.250003 0.099993 O\n0.299966 0.749997 0.099994 O\n0.496339 0.000002 0.992775 O\n0.496341 0.499996 0.992774 O\n0.103652 0.999999 0.207247 O\n0.103651 0.499999 0.207247 O\n0.705457 0.999994 0.410874 O\n0.705473 0.500004 0.410872 O\n0.894554 0.999999 0.789136 O\n0.894550 0.500000 0.789138 O\n0.388362 0.250000 0.305880 O\n0.388370 0.749998 0.305884 O\n0.917565 0.249993 0.305898 O\n0.917563 0.750003 0.305903 O\n0.211656 0.250003 0.894105 O\n0.211660 0.749992 0.894103 O\n0.682430 0.250001 0.894092 O\n0.682436 0.749998 0.894092 O\n0.001810 0.249997 0.501054 O\n0.001801 0.749994 0.501054 O\n0.598212 0.249999 0.698949 O\n0.598215 0.750003 0.698953 O\n0.499266 0.250005 0.501064 O\n0.499266 0.749997 0.501061 O\n0.100755 0.250004 0.698949 O\n0.100755 0.749994 0.698952 O\n",
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"formula_full": "Ba4 La6 Ti4 Cr6 O30",
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{
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