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{
"id": "mp-778018",
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"structure_string": "Li8 Cr8 B24 H24 O72\n1.0\n9.214875 0.000000 0.000000\n0.000000 11.651913 0.000000\n0.000000 0.000000 14.163955\nLi Cr B H O\n8 8 24 24 72\ndirect\n0.170113 0.000000 0.250000 Li\n0.501952 0.000000 0.250000 Li\n0.498048 0.000000 0.750000 Li\n0.829887 0.000000 0.750000 Li\n0.670113 0.500000 0.250000 Li\n0.998048 0.500000 0.750000 Li\n0.329887 0.500000 0.750000 Li\n0.001952 0.500000 0.250000 Li\n0.342945 0.237327 0.326688 Cr\n0.657055 0.237327 0.826688 Cr\n0.157055 0.262673 0.826688 Cr\n0.842945 0.262673 0.326688 Cr\n0.157055 0.737327 0.673312 Cr\n0.842945 0.737327 0.173312 Cr\n0.342945 0.762673 0.173312 Cr\n0.657055 0.762673 0.673312 Cr\n0.031432 0.147167 0.081665 B\n0.968568 0.147167 0.581665 B\n0.530798 0.145713 0.075212 B\n0.469202 0.145713 0.575212 B\n0.091273 0.244484 0.445731 B\n0.908727 0.244484 0.945731 B\n0.408727 0.255516 0.945731 B\n0.591273 0.255516 0.445731 B\n0.030798 0.354287 0.075212 B\n0.969202 0.354287 0.575212 B\n0.531432 0.352833 0.081665 B\n0.468568 0.352833 0.581665 B\n0.468568 0.647167 0.918335 B\n0.531432 0.647167 0.418335 B\n0.030798 0.645713 0.424788 B\n0.969202 0.645713 0.924788 B\n0.408727 0.744484 0.554269 B\n0.591273 0.744484 0.054269 B\n0.091273 0.755516 0.054269 B\n0.908727 0.755516 0.554269 B\n0.469202 0.854287 0.924788 B\n0.530798 0.854287 0.424788 B\n0.031432 0.852833 0.418335 B\n0.968568 0.852833 0.918335 B\n0.063211 0.980780 0.084176 H\n0.936789 0.980780 0.584176 H\n0.559941 0.024041 0.423028 H\n0.440059 0.024041 0.923028 H\n0.286156 0.197639 0.698621 H\n0.713844 0.197639 0.198621 H\n0.213844 0.302361 0.198621 H\n0.786156 0.302361 0.698621 H\n0.059941 0.475959 0.423028 H\n0.940059 0.475959 0.923028 H\n0.563211 0.519220 0.084176 H\n0.436789 0.519220 0.584176 H\n0.436789 0.480780 0.915824 H\n0.563211 0.480780 0.415824 H\n0.059941 0.524041 0.076972 H\n0.940059 0.524041 0.576972 H\n0.786156 0.697639 0.801379 H\n0.213844 0.697639 0.301379 H\n0.286156 0.802361 0.801379 H\n0.713844 0.802361 0.301379 H\n0.440059 0.975959 0.576972 H\n0.559941 0.975959 0.076972 H\n0.063211 0.019220 0.415824 H\n0.936789 0.019220 0.915824 H\n0.569617 0.044651 0.118727 O\n0.430383 0.044651 0.618727 O\n0.082037 0.048680 0.124542 O\n0.917963 0.048680 0.624542 O\n0.334890 0.104129 0.287163 O\n0.665110 0.104129 0.787163 O\n0.948076 0.142213 0.001980 O\n0.051924 0.142213 0.501980 O\n0.541662 0.147308 0.491250 O\n0.458338 0.147308 0.991250 O\n0.783721 0.161190 0.243201 O\n0.216279 0.161190 0.743201 O\n0.026498 0.232068 0.350189 O\n0.973502 0.232068 0.850189 O\n0.249339 0.253515 0.433754 O\n0.750661 0.253515 0.933754 O\n0.431646 0.246961 0.622274 O\n0.568354 0.246961 0.122274 O\n0.068354 0.253039 0.122274 O\n0.931646 0.253039 0.622274 O\n0.749339 0.246485 0.433754 O\n0.250661 0.246485 0.933754 O\n0.473502 0.267932 0.850189 O\n0.526498 0.267932 0.350189 O\n0.283721 0.338810 0.243201 O\n0.716279 0.338810 0.743201 O\n0.041662 0.352692 0.491250 O\n0.958338 0.352692 0.991250 O\n0.551924 0.357787 0.501980 O\n0.448076 0.357787 0.001980 O\n0.834890 0.395871 0.287163 O\n0.165110 0.395871 0.787163 O\n0.582037 0.451320 0.124542 O\n0.417963 0.451320 0.624542 O\n0.069617 0.455349 0.118727 O\n0.930383 0.455349 0.618727 O\n0.069617 0.544651 0.381273 O\n0.930383 0.544651 0.881273 O\n0.582037 0.548680 0.375458 O\n0.417963 0.548680 0.875458 O\n0.834890 0.604129 0.212837 O\n0.165110 0.604129 0.712837 O\n0.448076 0.642213 0.498020 O\n0.551924 0.642213 0.998020 O\n0.041662 0.647308 0.008750 O\n0.958338 0.647308 0.508750 O\n0.283721 0.661190 0.256799 O\n0.716279 0.661190 0.756799 O\n0.473502 0.732068 0.649811 O\n0.526498 0.732068 0.149811 O\n0.250661 0.753515 0.566246 O\n0.749339 0.753515 0.066246 O\n0.931646 0.746961 0.877726 O\n0.068354 0.746961 0.377726 O\n0.431646 0.753039 0.877726 O\n0.568354 0.753039 0.377726 O\n0.249339 0.746485 0.066246 O\n0.750661 0.746485 0.566246 O\n0.026498 0.767932 0.149811 O\n0.973502 0.767932 0.649811 O\n0.216279 0.838810 0.756799 O\n0.783721 0.838810 0.256799 O\n0.458338 0.852692 0.508750 O\n0.541662 0.852692 0.008750 O\n0.051924 0.857787 0.998020 O\n0.948076 0.857787 0.498020 O\n0.334890 0.895871 0.212837 O\n0.665110 0.895871 0.712837 O\n0.082037 0.951320 0.375458 O\n0.917963 0.951320 0.875458 O\n0.430383 0.955349 0.881273 O\n0.569617 0.955349 0.381273 O\n",
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"formula_full": "Li8 Cr8 B24 H24 O72",
"formula_reduced": "LiCrB3(HO3)3",
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"energy": -978.51344943,
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"updated_at": "2021-11-28T01:35:08.016000Z",
"spacegroup": 60
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{
"id": "mp-1223062",
"created_at": "2022-09-04T14:40:42.471754Z",
"structure_string": "La2 Ag10\n1.0\n2.832519 -4.906067 0.000000\n2.832519 4.906067 0.000000\n0.000000 0.000000 9.284161\nLa Ag\n2 10\ndirect\n0.666667 0.333333 0.910289 La\n0.333333 0.666667 0.089711 La\n0.000000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.829828 0.170172 0.261587 Ag\n0.829828 0.659656 0.261587 Ag\n0.340344 0.170172 0.261587 Ag\n0.170172 0.829828 0.738413 Ag\n0.170172 0.340344 0.738413 Ag\n0.659656 0.829828 0.738413 Ag\n0.333333 0.666667 0.448642 Ag\n0.666667 0.333333 0.551358 Ag\n",
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"density": 8.72946584076949,
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"formula_full": "La2 Ag10",
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"updated_at": "2021-11-28T01:35:03.512000Z",
"spacegroup": 164
},
{
"id": "mp-16751",
"created_at": "2022-09-04T14:40:42.735006Z",
"structure_string": "Er2 Cu2 Pb2\n1.0\n2.298167 -3.980543 0.000000\n2.298167 3.980543 0.000000\n0.000000 0.000000 7.320363\nEr Cu Pb\n2 2 2\ndirect\n0.000000 0.000000 0.003309 Er\n0.000000 0.000000 0.503309 Er\n0.666667 0.333333 0.334022 Cu\n0.333333 0.666667 0.834022 Cu\n0.333333 0.666667 0.234669 Pb\n0.666667 0.333333 0.734669 Pb\n",
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{
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"structure_string": "Sr1 Sn2 As2\n1.0\n9.142218 -2.140252 0.000000\n9.142218 2.140252 0.000000\n8.641171 0.000000 3.673007\nSr Sn As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.209881 0.209881 0.209881 Sn\n0.790119 0.790119 0.790119 Sn\n0.593822 0.593822 0.593822 As\n0.406178 0.406178 0.406178 As\n",
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{
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"structure_string": "Rb1 Bi1\n1.0\n4.685266 0.000000 0.000000\n0.000000 4.685266 0.000000\n0.000000 0.000000 3.858881\nRb Bi\n1 1\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n",
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{
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"structure_string": "Co4 P4 O16\n1.0\n4.759014 0.000000 0.000000\n0.000000 6.622827 0.000000\n0.000000 0.000000 8.644809\nCo P O\n4 4 16\ndirect\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.463261 0.250000 0.176166 P\n0.963261 0.750000 0.323834 P\n0.036739 0.250000 0.676166 P\n0.536739 0.750000 0.823834 P\n0.768464 0.250000 0.114482 O\n0.311010 0.441995 0.119536 O\n0.311010 0.058005 0.119536 O\n0.936688 0.750000 0.143738 O\n0.436688 0.250000 0.356262 O\n0.811010 0.558005 0.380464 O\n0.811010 0.941995 0.380464 O\n0.268464 0.750000 0.385518 O\n0.731536 0.250000 0.614482 O\n0.188990 0.058005 0.619536 O\n0.188990 0.441995 0.619536 O\n0.563312 0.750000 0.643738 O\n0.063312 0.250000 0.856262 O\n0.688990 0.941995 0.880464 O\n0.688990 0.558005 0.880464 O\n0.231536 0.750000 0.885518 O\n",
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{
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"structure_string": "Pr8 As16 Au8\n1.0\n5.859261 0.000000 -0.000120\n0.000000 5.854067 0.000000\n-0.000431 0.000000 20.933229\nPr As Au\n8 16 8\ndirect\n0.250013 0.514186 0.617970 Pr\n0.749985 0.485815 0.382030 Pr\n0.749985 0.514186 0.882030 Pr\n0.250013 0.485815 0.117970 Pr\n0.250019 0.014357 0.881825 Pr\n0.749979 0.985644 0.118175 Pr\n0.749979 0.014357 0.618176 Pr\n0.250019 0.985644 0.381824 Pr\n0.529841 0.247403 0.000151 As\n0.029914 0.752652 0.999851 As\n0.470158 0.247403 0.499849 As\n0.970088 0.752652 0.500149 As\n0.470158 0.752596 0.999849 As\n0.970088 0.247347 0.000149 As\n0.529841 0.752596 0.500151 As\n0.029914 0.247347 0.499851 As\n0.250008 0.014270 0.659740 As\n0.749990 0.985730 0.340261 As\n0.749990 0.014270 0.840260 As\n0.250008 0.985730 0.159740 As\n0.250000 0.514221 0.840415 As\n0.749998 0.485778 0.159585 As\n0.749998 0.514221 0.659585 As\n0.250000 0.485778 0.340415 As\n0.500000 0.230678 0.250000 Au\n0.000000 0.769313 0.750000 Au\n0.500000 0.769323 0.750000 Au\n0.000000 0.230688 0.250000 Au\n0.500000 0.730497 0.250000 Au\n0.000000 0.269499 0.750000 Au\n0.500000 0.269503 0.750000 Au\n0.000000 0.730501 0.250000 Au\n",
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"formula_full": "Pr8 As16 Au8",
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{
"id": "mp-863764",
"created_at": "2022-09-04T14:40:42.741685Z",
"structure_string": "Te2 Br4\n1.0\n8.620130 0.000000 0.000000\n0.000000 8.620130 0.000000\n0.000000 0.000000 3.934635\nTe Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.336618 0.336618 0.000000 Br\n0.663382 0.663382 0.000000 Br\n0.163382 0.836618 0.500000 Br\n0.836618 0.163382 0.500000 Br\n",
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{
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}