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{
"id": "mp-1520426",
"created_at": "2022-09-04T14:40:39.209567Z",
"structure_string": "K1 Ce1 Nd1 Mn1 O6\n1.0\n0.000000 -4.098865 -4.098865\n4.098865 0.000000 -4.098865\n4.098865 -4.098865 0.000000\nK Ce Nd Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ce\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Mn\n0.733286 0.266714 0.266714 O\n0.266714 0.733286 0.733286 O\n0.733286 0.266714 0.733286 O\n0.266714 0.733286 0.266714 O\n0.733286 0.733286 0.266714 O\n0.266714 0.266714 0.733286 O\n",
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{
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"structure_string": "Na4 Zr2 Si4 O14\n1.0\n5.529972 0.000000 0.000000\n0.464268 6.658591 0.000000\n0.362047 2.934740 8.500576\nNa Zr Si O\n4 2 4 14\ndirect\n0.737343 0.880196 0.104202 Na\n0.262657 0.119804 0.895798 Na\n0.239578 0.342234 0.491018 Na\n0.760422 0.657766 0.508982 Na\n0.222827 0.709914 0.728421 Zr\n0.777173 0.290086 0.271579 Zr\n0.311629 0.936722 0.334544 Si\n0.772802 0.353260 0.854251 Si\n0.688371 0.063278 0.665456 Si\n0.227198 0.646740 0.145749 Si\n0.889572 0.875616 0.665250 O\n0.717823 0.279292 0.513958 O\n0.279351 0.883067 0.165575 O\n0.816733 0.287155 0.041965 O\n0.406423 0.995430 0.676520 O\n0.593577 0.004570 0.323480 O\n0.023847 0.432321 0.755248 O\n0.110428 0.124384 0.334750 O\n0.536488 0.509093 0.785309 O\n0.463512 0.490907 0.214691 O\n0.282177 0.720708 0.486042 O\n0.183267 0.712845 0.958035 O\n0.976153 0.567679 0.244752 O\n0.720649 0.116933 0.834425 O\n",
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"updated_at": "2021-11-28T01:35:05.026000Z",
"spacegroup": 2
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{
"id": "mp-16813",
"created_at": "2022-09-04T14:40:39.218662Z",
"structure_string": "B4 S16 N16 F12\n1.0\n10.917217 0.000000 0.000000\n0.000000 7.495520 0.000000\n0.000000 6.581914 11.056475\nB S N F\n4 16 16 12\ndirect\n0.403075 0.791493 0.698756 B\n0.903075 0.208507 0.801244 B\n0.596925 0.208507 0.301244 B\n0.096925 0.791493 0.198756 B\n0.926859 0.643630 0.090988 S\n0.426859 0.356370 0.409012 S\n0.073141 0.356370 0.909012 S\n0.573141 0.643630 0.590988 S\n0.952321 0.228942 0.313597 S\n0.452321 0.771058 0.186403 S\n0.047679 0.771058 0.686403 S\n0.547679 0.228942 0.813597 S\n0.843839 0.414130 0.449763 S\n0.343839 0.585870 0.050237 S\n0.156161 0.585870 0.550237 S\n0.656161 0.414130 0.949763 S\n0.833870 0.818106 0.218129 S\n0.333870 0.181894 0.281871 S\n0.166130 0.181894 0.781871 S\n0.666130 0.818106 0.718129 S\n0.437715 0.709022 0.085640 N\n0.437917 0.602994 0.323135 N\n0.062083 0.602994 0.823135 N\n0.562083 0.397006 0.676865 N\n0.937715 0.290978 0.414360 N\n0.562285 0.290978 0.914360 N\n0.062285 0.709022 0.585640 N\n0.937917 0.397006 0.176865 N\n0.801716 0.638076 0.352757 N\n0.301716 0.361924 0.147243 N\n0.198284 0.361924 0.647243 N\n0.459738 0.239414 0.331768 N\n0.540262 0.760586 0.668232 N\n0.040262 0.239414 0.831768 N\n0.959738 0.760586 0.168232 N\n0.698284 0.638076 0.852757 N\n0.152198 0.595791 0.270563 F\n0.589734 0.098660 0.240050 F\n0.910266 0.098660 0.740050 F\n0.410266 0.901340 0.759950 F\n0.089734 0.901340 0.259950 F\n0.839331 0.096201 0.911620 F\n0.660669 0.096201 0.411620 F\n0.160669 0.903799 0.088380 F\n0.347802 0.595791 0.770563 F\n0.847802 0.404209 0.729437 F\n0.652198 0.404209 0.229437 F\n0.339331 0.903799 0.588380 F\n",
"nsites": 48,
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"density_atomic": 0.05305310895584828,
"volume": 904.7537636285639,
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"formula_full": "B4 S16 N16 F12",
"formula_reduced": "BS4N4F3",
"formula_anonymous": "AB3C4D4",
"energy": -289.9060955,
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{
"id": "mp-1016317",
"created_at": "2022-09-04T14:40:39.220672Z",
"structure_string": "Mg7 Fe1\n1.0\n3.065089 -5.308891 0.000000\n3.065089 5.308891 0.000000\n0.000000 0.000000 4.908893\nMg Fe\n7 1\ndirect\n0.500352 0.000703 0.000000 Mg\n0.500352 0.499648 0.000000 Mg\n0.999297 0.499648 0.000000 Mg\n0.313749 0.156875 0.500000 Mg\n0.843125 0.156875 0.500000 Mg\n0.843125 0.686251 0.500000 Mg\n0.333333 0.666667 0.500000 Mg\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 8,
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"volume": 159.75720714723462,
"volume_molar": 12.026004860814062,
"formula_full": "Mg7 Fe1",
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"formula_anonymous": "AB7",
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"updated_at": "2021-11-28T01:35:08.333000Z",
"spacegroup": 187
},
{
"id": "mp-11585",
"created_at": "2022-09-04T14:40:39.226664Z",
"structure_string": "La2 Mg1 Ge1 O6\n1.0\n4.760445 -2.790340 0.000000\n4.760445 2.790340 0.000000\n3.124884 0.000000 4.547850\nLa Mg Ge O\n2 1 1 6\ndirect\n0.749417 0.749417 0.749417 La\n0.250583 0.250583 0.250583 La\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ge\n0.806612 0.263517 0.675099 O\n0.675099 0.806612 0.263517 O\n0.263517 0.675099 0.806612 O\n0.736483 0.324901 0.193388 O\n0.324901 0.193388 0.736483 O\n0.193388 0.736483 0.324901 O\n",
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"elements": [
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],
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"density": 6.469947855380121,
"density_atomic": 0.0827673776585454,
"volume": 120.82054890339442,
"volume_molar": 7.275983521967049,
"formula_full": "La2 Mg1 Ge1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -78.36842561,
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{
"id": "mp-772589",
"created_at": "2022-09-04T14:40:39.229661Z",
"structure_string": "Li4 Fe2 Si8 O20\n1.0\n6.930816 0.078449 0.035061\n3.472655 6.948351 0.246849\n1.686857 -3.154403 8.884761\nLi Fe Si O\n4 2 8 20\ndirect\n0.295891 0.304939 0.408216 Li\n0.400914 0.808023 0.046724 Li\n0.599086 0.191977 0.953276 Li\n0.704109 0.695061 0.591784 Li\n0.230668 0.698990 0.574069 Fe\n0.769332 0.301010 0.425931 Fe\n0.121296 0.266054 0.144330 Si\n0.230865 0.066111 0.815778 Si\n0.217840 0.593549 0.224697 Si\n0.368432 0.375935 0.747897 Si\n0.631568 0.624065 0.252103 Si\n0.782160 0.406451 0.775303 Si\n0.769135 0.933889 0.184222 Si\n0.878704 0.733946 0.855670 Si\n0.113833 0.202288 0.292927 O\n0.969880 0.222269 0.821760 O\n0.289926 0.365413 0.114385 O\n0.230342 0.066136 0.992088 O\n0.149738 0.599490 0.394254 O\n0.124637 0.563031 0.861888 O\n0.390145 0.161301 0.763329 O\n0.411359 0.390059 0.581406 O\n0.441875 0.616948 0.170746 O\n0.663285 0.160724 0.287180 O\n0.336715 0.839276 0.712820 O\n0.558125 0.383052 0.829254 O\n0.588641 0.609941 0.418594 O\n0.609855 0.838699 0.236671 O\n0.875363 0.436969 0.138113 O\n0.850262 0.400510 0.605746 O\n0.769658 0.933864 0.007912 O\n0.710074 0.634587 0.885615 O\n0.030120 0.777731 0.178240 O\n0.886167 0.797712 0.707073 O\n",
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"formula_full": "Li4 Fe2 Si8 O20",
"formula_reduced": "Li2Fe(Si2O5)2",
"formula_anonymous": "AB2C4D10",
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{
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"structure_string": "In2 Cu2\n1.0\n2.088796 -3.617901 0.000000\n2.088796 3.617901 0.000000\n0.000000 0.000000 5.083965\nIn Cu\n2 2\ndirect\n0.333333 0.666667 0.250000 In\n0.666667 0.333333 0.750000 In\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n",
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{
"id": "mp-1191846",
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"structure_string": "Tb6 Al2 Ni16\n1.0\n2.538533 -4.396869 0.000000\n2.538533 4.396869 0.000000\n0.000000 0.000000 16.035324\nTb Al Ni\n6 2 16\ndirect\n0.333333 0.666667 0.955180 Tb\n0.666667 0.333333 0.044820 Tb\n0.666667 0.333333 0.455180 Tb\n0.333333 0.666667 0.544820 Tb\n0.333333 0.666667 0.750000 Tb\n0.666667 0.333333 0.250000 Tb\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.168870 0.831130 0.374101 Ni\n0.168870 0.337741 0.374101 Ni\n0.662259 0.831130 0.374101 Ni\n0.831130 0.168870 0.625899 Ni\n0.831130 0.662259 0.625899 Ni\n0.337741 0.168870 0.625899 Ni\n0.831130 0.168870 0.874101 Ni\n0.831130 0.662259 0.874101 Ni\n0.337741 0.168870 0.874101 Ni\n0.168870 0.831130 0.125899 Ni\n0.168870 0.337741 0.125899 Ni\n0.662259 0.831130 0.125899 Ni\n0.333333 0.666667 0.250000 Ni\n0.666667 0.333333 0.750000 Ni\n0.000000 0.000000 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n",
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{
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"formula_full": "Zn18 Te6 P12 Pb18 O84",
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"updated_at": "2021-11-28T01:35:05.006000Z",
"spacegroup": 3
},
{
"id": "mp-1195753",
"created_at": "2022-09-04T14:40:39.245460Z",
"structure_string": "Yb2 Al40 Cr4\n1.0\n0.000000 7.222652 7.222652\n7.222652 0.000000 7.222652\n7.222652 7.222652 0.000000\nYb Al Cr\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Yb\n0.750000 0.750000 0.750000 Yb\n0.862351 0.862351 0.137649 Al\n0.137649 0.137649 0.862351 Al\n0.862351 0.137649 0.862351 Al\n0.137649 0.862351 0.137649 Al\n0.137649 0.862351 0.862351 Al\n0.862351 0.137649 0.137649 Al\n0.387649 0.387649 0.112351 Al\n0.112351 0.112351 0.387649 Al\n0.387649 0.112351 0.387649 Al\n0.112351 0.387649 0.112351 Al\n0.112351 0.387649 0.387649 Al\n0.387649 0.112351 0.112351 Al\n0.568349 0.299183 0.299183 Al\n0.299183 0.568349 0.833286 Al\n0.299183 0.833286 0.568349 Al\n0.833286 0.299183 0.299183 Al\n0.299183 0.299183 0.568349 Al\n0.568349 0.833286 0.299183 Al\n0.833286 0.568349 0.299183 Al\n0.299183 0.299183 0.833286 Al\n0.299183 0.568349 0.299183 Al\n0.833286 0.299183 0.568349 Al\n0.568349 0.299183 0.833286 Al\n0.299183 0.833286 0.299183 Al\n0.681651 0.950817 0.950817 Al\n0.950817 0.681651 0.416714 Al\n0.950817 0.416714 0.681651 Al\n0.416714 0.950817 0.950817 Al\n0.950817 0.950817 0.681651 Al\n0.681651 0.416714 0.950817 Al\n0.416714 0.681651 0.950817 Al\n0.950817 0.950817 0.416714 Al\n0.950817 0.681651 0.950817 Al\n0.416714 0.950817 0.681651 Al\n0.681651 0.950817 0.416714 Al\n0.950817 0.416714 0.950817 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n",
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{
"id": "mp-560199",
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"structure_string": "Mn10 Si10 O30\n1.0\n6.801659 0.000000 0.000000\n-0.619360 7.705474 0.000000\n-0.512616 -3.319077 11.549643\nMn Si O\n10 10 30\ndirect\n0.130183 0.316159 0.446655 Mn\n0.655640 0.033123 0.705523 Mn\n0.027668 0.122596 0.147140 Mn\n0.344360 0.966877 0.294477 Mn\n0.208062 0.701641 0.027975 Mn\n0.791938 0.298359 0.972025 Mn\n0.814065 0.490066 0.269146 Mn\n0.185935 0.509934 0.730854 Mn\n0.972332 0.877404 0.852860 Mn\n0.869817 0.683841 0.553345 Mn\n0.494190 0.223576 0.124131 Si\n0.242693 0.255106 0.910945 Si\n0.702756 0.451267 0.733844 Si\n0.297244 0.548733 0.266156 Si\n0.757307 0.744894 0.089055 Si\n0.361510 0.739869 0.533556 Si\n0.150903 0.075926 0.655246 Si\n0.638490 0.260131 0.466444 Si\n0.505810 0.776424 0.875869 Si\n0.849097 0.924074 0.344754 Si\n0.891350 0.595293 0.732336 O\n0.419471 0.230899 0.402291 O\n0.482380 0.426546 0.217861 O\n0.944694 0.843703 0.039760 O\n0.337590 0.068958 0.145054 O\n0.195363 0.598129 0.565558 O\n0.269083 0.796442 0.869175 O\n0.262217 0.695825 0.195090 O\n0.705739 0.861001 0.220947 O\n0.662410 0.931042 0.854946 O\n0.294261 0.138999 0.779053 O\n0.108650 0.404707 0.267664 O\n0.890184 0.748776 0.387962 O\n0.283634 0.944940 0.562075 O\n0.716366 0.055060 0.437925 O\n0.055306 0.156297 0.960240 O\n0.109816 0.251224 0.612038 O\n0.956794 0.954605 0.680118 O\n0.383686 0.678653 0.393258 O\n0.444691 0.256544 0.994207 O\n0.616314 0.321347 0.606742 O\n0.188965 0.452180 0.904676 O\n0.730917 0.203558 0.130825 O\n0.737783 0.304175 0.804910 O\n0.555309 0.743456 0.005793 O\n0.811035 0.547820 0.095324 O\n0.043206 0.045395 0.319882 O\n0.517620 0.573454 0.782139 O\n0.804637 0.401871 0.434442 O\n0.580529 0.769101 0.597709 O\n",
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"formula_full": "Mn10 Si10 O30",
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{
"id": "mp-27718",
"created_at": "2022-09-04T14:40:39.262165Z",
"structure_string": "Cs1 Hg1 Br3\n1.0\n5.695005 0.000000 0.000000\n0.000000 5.695005 0.000000\n0.000000 0.000000 5.695005\nCs Hg Br\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n0.000000 0.500000 0.500000 Br\n",
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],
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"formula_full": "Cs1 Hg1 Br3",
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}
]
}