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{
"id": "mp-1079120",
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"structure_string": "Nb2 B4 Mo4\n1.0\n6.140033 0.000000 0.000000\n0.000000 6.140033 0.000000\n0.000000 0.000000 3.186834\nNb B Mo\n2 4 4\ndirect\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.108956 0.608956 0.000000 B\n0.891044 0.391044 0.000000 B\n0.608956 0.891044 0.000000 B\n0.391044 0.108956 0.000000 B\n0.673955 0.173955 0.500000 Mo\n0.326045 0.826045 0.500000 Mo\n0.173955 0.326045 0.500000 Mo\n0.826045 0.673955 0.500000 Mo\n",
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{
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{
"id": "mp-684815",
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"structure_string": "Ba4 La2 Ti3 Nb2 O18\n1.0\n14.163837 -2.863482 0.000000\n14.163837 2.863482 0.000000\n13.584931 0.000000 4.925796\nBa La Ti Nb O\n4 2 3 2 18\ndirect\n0.139742 0.139742 0.139742 Ba\n0.311868 0.311868 0.311868 Ba\n0.688132 0.688132 0.688132 Ba\n0.860258 0.860258 0.860258 Ba\n0.414669 0.414669 0.414669 La\n0.585331 0.585331 0.585331 La\n0.221612 0.221612 0.221612 Ti\n0.500000 0.500000 0.500000 Ti\n0.778388 0.778388 0.778388 Ti\n0.053936 0.053936 0.053936 Nb\n0.946064 0.946064 0.946064 Nb\n0.082599 0.082599 0.576132 O\n0.576132 0.082599 0.082599 O\n0.082599 0.576132 0.082599 O\n0.690037 0.205810 0.205810 O\n0.205810 0.205810 0.690037 O\n0.205810 0.690037 0.205810 O\n0.635239 0.145404 0.635239 O\n0.145404 0.635239 0.635239 O\n0.635239 0.635239 0.145404 O\n0.854596 0.364761 0.364761 O\n0.364761 0.364761 0.854596 O\n0.364761 0.854596 0.364761 O\n0.794190 0.309963 0.794190 O\n0.309963 0.794190 0.794190 O\n0.794190 0.794190 0.309963 O\n0.917401 0.423868 0.917401 O\n0.917401 0.917401 0.423868 O\n0.423868 0.917401 0.917401 O\n",
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],
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"density_atomic": 0.07257987282113537,
"volume": 399.55980732381715,
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"formula_full": "Ba4 La2 Ti3 Nb2 O18",
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"spacegroup": 166
},
{
"id": "mp-1186350",
"created_at": "2022-09-04T14:40:42.795507Z",
"structure_string": "Ni1 Ir3\n1.0\n-1.898299 1.898299 3.812526\n1.898299 -1.898299 3.812526\n1.898299 1.898299 -3.812526\nNi Ir\n1 3\ndirect\n0.000000 0.000000 0.000000 Ni\n0.750000 0.250000 0.500000 Ir\n0.250000 0.750000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n",
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},
{
"id": "mp-698622",
"created_at": "2022-09-04T14:40:42.763520Z",
"structure_string": "Sr10 Mn5 Zn9 As10 O10\n1.0\n9.345267 0.000000 0.000000\n-3.175871 9.277614 0.000000\n-4.617716 -2.031463 11.103224\nSr Mn Zn As O\n10 5 9 10 10\ndirect\n0.876772 0.504125 0.448258 Sr\n0.974040 0.325297 0.820592 Sr\n0.278197 0.158614 0.874266 Sr\n0.399306 0.315389 0.248889 Sr\n0.510013 0.017052 0.332365 Sr\n0.248770 0.814909 0.644446 Sr\n0.836857 0.857411 0.873545 Sr\n0.484039 0.544585 0.020204 Sr\n0.934449 0.708412 0.206436 Sr\n0.312081 0.640390 0.444063 Sr\n0.033884 0.058932 0.152938 Mn\n0.219657 0.969382 0.429331 Mn\n0.253889 0.417893 0.680288 Mn\n0.678306 0.323068 0.174952 Mn\n0.659523 0.013760 0.642611 Mn\n0.449242 0.923316 0.988331 Zn\n0.616805 0.677851 0.313227 Zn\n0.927201 0.958620 0.614747 Zn\n0.725651 0.515494 0.704319 Zn\n0.112779 0.665673 0.022816 Zn\n0.774032 0.279024 0.993944 Zn\n0.005836 0.169071 0.371493 Zn\n0.488664 0.199114 0.682485 Zn\n0.708161 0.951534 0.152591 Zn\n0.183565 0.143036 0.585350 As\n0.213036 0.948796 0.057890 As\n0.709789 0.699545 0.568060 As\n0.151919 0.793948 0.857321 As\n0.803452 0.521524 0.931483 As\n0.306709 0.600404 0.193124 As\n0.992070 0.317153 0.209439 As\n0.668337 0.283650 0.580282 As\n0.587458 0.054551 0.848287 As\n0.817199 0.931527 0.374820 As\n0.245858 0.071274 0.291028 O\n0.096552 0.746527 0.417479 O\n0.831567 0.878171 0.078845 O\n0.250865 0.396404 0.838029 O\n0.705201 0.552838 0.242794 O\n0.649986 0.265217 0.319600 O\n0.187368 0.557033 0.585856 O\n0.906923 0.060480 0.752348 O\n0.451026 0.306013 0.064643 O\n0.432966 0.912994 0.516185 O\n",
"nsites": 44,
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"density": 4.568967532275786,
"density_atomic": 0.04570624692255214,
"volume": 962.6692840161801,
"volume_molar": 13.175749849258759,
"formula_full": "Sr10 Mn5 Zn9 As10 O10",
"formula_reduced": "Sr10Mn5Zn9(AsO)10",
"formula_anonymous": "A5B9C10D10E10",
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"spacegroup": 1
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{
"id": "mp-1111352",
"created_at": "2022-09-04T14:40:42.770709Z",
"structure_string": "Li2 Al1 Hg1 F6\n1.0\n0.000000 4.291126 4.291126\n4.291126 0.000000 4.291126\n4.291126 4.291126 0.000000\nLi Al Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Hg\n0.787474 0.212526 0.212526 F\n0.212526 0.212526 0.787474 F\n0.212526 0.787474 0.787474 F\n0.212526 0.787474 0.212526 F\n0.787474 0.212526 0.787474 F\n0.787474 0.787474 0.212526 F\n",
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"volume": 158.03154873758353,
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"formula_full": "Li2 Al1 Hg1 F6",
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"formula_anonymous": "ABC2D6",
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{
"id": "mp-1521221",
"created_at": "2022-09-04T14:40:42.776383Z",
"structure_string": "Ba1 Sr1 Pr1 Zr1 O6\n1.0\n0.000000 -4.414407 -4.414407\n4.414407 -0.000000 -4.414407\n4.414407 -4.414407 0.000000\nBa Sr Pr Zr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 -0.000000 Pr\n0.500000 0.500000 0.500000 Zr\n0.737600 0.262400 0.262400 O\n0.262400 0.737600 0.737600 O\n0.737600 0.262400 0.737600 O\n0.262400 0.737600 0.262400 O\n0.737600 0.737600 0.262400 O\n0.262400 0.262400 0.737600 O\n",
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{
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"structure_string": "Sm2 H16 S6 N6 O20\n1.0\n6.885431 0.000000 0.000000\n2.544894 9.177080 0.000000\n1.383782 3.423833 8.880225\nSm H S N O\n2 16 6 6 20\ndirect\n0.870650 0.921696 0.816066 Sm\n0.129350 0.078304 0.183934 Sm\n0.986688 0.619016 0.275894 H\n0.846307 0.587167 0.873417 H\n0.796196 0.512627 0.681226 H\n0.662759 0.642829 0.978873 H\n0.620076 0.751593 0.448809 H\n0.609740 0.677918 0.317146 H\n0.457155 0.621904 0.728917 H\n0.417704 0.813556 0.692471 H\n0.582296 0.186444 0.307529 H\n0.542845 0.378096 0.271083 H\n0.390260 0.322082 0.682854 H\n0.379924 0.248407 0.551191 H\n0.337241 0.357171 0.021127 H\n0.203804 0.487373 0.318774 H\n0.153693 0.412833 0.126583 H\n0.013312 0.380984 0.724106 H\n0.691770 0.910141 0.215501 S\n0.752208 0.309388 0.885798 S\n0.780558 0.242255 0.437025 S\n0.219442 0.757745 0.562975 S\n0.247792 0.690612 0.114202 S\n0.308230 0.089859 0.784499 S\n0.883265 0.435493 0.768506 N\n0.684127 0.740554 0.348066 N\n0.431296 0.730942 0.645179 N\n0.568704 0.269058 0.354821 N\n0.315873 0.259446 0.651934 N\n0.116735 0.564507 0.231494 N\n0.829678 0.969084 0.270541 O\n0.769237 0.676419 0.902165 O\n0.955526 0.227885 0.329144 O\n0.770333 0.870398 0.081440 O\n0.506573 0.978403 0.807997 O\n0.752908 0.378354 0.477014 O\n0.778808 0.175330 0.838375 O\n0.834405 0.260802 0.034083 O\n0.789786 0.092908 0.564093 O\n0.543399 0.402350 0.876179 O\n0.456601 0.597650 0.123821 O\n0.210214 0.907092 0.435907 O\n0.165595 0.739198 0.965917 O\n0.221192 0.824670 0.161625 O\n0.247092 0.621646 0.522986 O\n0.493427 0.021597 0.192003 O\n0.229667 0.129602 0.918560 O\n0.044474 0.772115 0.670856 O\n0.230763 0.323581 0.097835 O\n0.170322 0.030916 0.729459 O\n",
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"formula_full": "Sm2 H16 S6 N6 O20",
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{
"id": "mp-1175067",
"created_at": "2022-09-04T14:40:42.803875Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n3.006264 0.000000 0.000000\n0.134201 5.008949 0.000000\n0.314548 0.588569 14.436844\nLi Mn Co O\n7 2 3 12\ndirect\n0.999005 0.676628 0.823245 Li\n0.508574 0.500633 0.506559 Li\n0.002661 0.333670 0.169976 Li\n0.490820 0.165083 0.823547 Li\n0.994719 0.989840 0.506163 Li\n0.502742 0.834463 0.170128 Li\n0.500657 0.833914 0.665407 Li\n0.998706 0.001117 0.998181 Mn\n0.498368 0.500870 0.998441 Mn\n0.001469 0.665403 0.336521 Co\n0.000246 0.333473 0.665462 Co\n0.501970 0.166042 0.336310 Co\n0.460064 0.825997 0.919023 O\n0.996790 0.627832 0.591527 O\n0.507460 0.489652 0.257995 O\n0.960015 0.328802 0.921775 O\n0.513737 0.186424 0.594373 O\n0.007629 0.988287 0.258428 O\n0.486643 0.481215 0.737178 O\n0.992984 0.339663 0.411590 O\n0.538863 0.174498 0.077404 O\n0.003366 0.038706 0.739795 O\n0.494022 0.842193 0.414128 O\n0.038489 0.675595 0.076845 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
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"structure_string": "Nd2 Fe4 Co13\n1.0\n4.768868 -4.203205 0.000000\n4.768868 4.203205 0.000000\n1.064230 0.000000 6.267093\nNd Fe Co\n2 4 13\ndirect\n0.343039 0.343039 0.343039 Nd\n0.656841 0.656841 0.656841 Nd\n0.002146 0.002146 0.495861 Fe\n0.002146 0.495861 0.002146 Fe\n0.495861 0.002146 0.002146 Fe\n0.905956 0.905956 0.905956 Fe\n0.714660 0.285508 0.999955 Co\n0.285508 0.999955 0.714660 Co\n0.999955 0.714660 0.285508 Co\n0.714660 0.999955 0.285508 Co\n0.999955 0.285508 0.714660 Co\n0.285508 0.714660 0.999955 Co\n0.656539 0.656539 0.152157 Co\n0.656539 0.152157 0.656539 Co\n0.152157 0.656539 0.656539 Co\n0.343850 0.343850 0.843662 Co\n0.343850 0.843662 0.343850 Co\n0.843662 0.343850 0.343850 Co\n0.097171 0.097171 0.097171 Co\n",
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{
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],
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"formula_full": "Bi1 Pd6 Se1",
"formula_reduced": "BiPd6Se",
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{
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"structure_string": "Sc2 Ga1 Au1\n1.0\n0.000000 3.401872 3.401872\n3.401872 0.000000 3.401872\n3.401872 3.401872 0.000000\nSc Ga Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Au\n",
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}
]
}