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{
"id": "mp-864939",
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{
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],
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"volume": 609.8770225251577,
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"formula_full": "Pr4 Y4 Si8 O28",
"formula_reduced": "PrYSi2O7",
"formula_anonymous": "ABC2D7",
"energy": -386.71322957000007,
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"updated_at": "2021-11-28T01:35:48.438000Z",
"spacegroup": 14
},
{
"id": "mp-1289779",
"created_at": "2022-09-04T14:46:58.056118Z",
"structure_string": "Mn4 Fe2 Re2 O12\n1.0\n5.316887 0.000410 -0.002089\n0.000404 5.406275 -0.000210\n0.008079 -0.000297 7.860004\nMn Fe Re O\n4 2 2 12\ndirect\n0.000114 0.044963 0.757655 Mn\n0.499776 0.545252 0.742068 Mn\n0.508173 0.449987 0.258484 Mn\n0.992046 0.949628 0.241641 Mn\n0.499337 0.998640 0.501060 Fe\n0.000606 0.499203 0.998734 Fe\n0.003185 0.499353 0.499568 Re\n0.496746 0.999760 0.000494 Re\n0.160415 0.797879 0.575612 O\n0.659490 0.704634 0.073827 O\n0.840326 0.204234 0.426087 O\n0.339762 0.298076 0.924545 O\n0.181603 0.825751 0.947129 O\n0.694179 0.683320 0.441815 O\n0.805574 0.183384 0.058257 O\n0.318705 0.325341 0.552920 O\n0.618780 0.926916 0.767930 O\n0.123612 0.568491 0.267971 O\n0.376560 0.068338 0.231953 O\n0.881011 0.426850 0.732251 O\n",
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"formula_full": "Mn4 Fe2 Re2 O12",
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"spacegroup": 4
},
{
"id": "mp-19056",
"created_at": "2022-09-04T14:48:18.255478Z",
"structure_string": "Ho6 Mn6 O18\n1.0\n3.099124 -5.367841 0.000000\n3.099124 5.367841 0.000000\n0.000000 0.000000 11.539519\nHo Mn O\n6 6 18\ndirect\n0.666667 0.333333 0.230294 Ho\n0.333333 0.666667 0.730294 Ho\n0.666667 0.333333 0.730294 Ho\n0.333333 0.666667 0.230294 Ho\n0.000000 0.000000 0.774017 Ho\n0.000000 0.000000 0.274017 Ho\n0.666533 0.000000 0.499194 Mn\n0.666533 0.666533 0.999194 Mn\n0.000000 0.333467 0.999194 Mn\n0.000000 0.666533 0.499194 Mn\n0.333467 0.333467 0.499194 Mn\n0.333467 0.000000 0.999194 Mn\n0.666667 0.333333 0.020253 O\n0.333333 0.666667 0.520253 O\n0.666667 0.333333 0.520253 O\n0.333333 0.666667 0.020253 O\n0.000000 0.000000 0.974406 O\n0.000000 0.000000 0.474406 O\n0.359234 0.000000 0.834411 O\n0.359234 0.359234 0.334411 O\n0.000000 0.640766 0.334411 O\n0.000000 0.359234 0.834411 O\n0.640766 0.640766 0.834411 O\n0.640766 0.000000 0.334411 O\n0.307030 0.000000 0.164223 O\n0.307030 0.307030 0.664223 O\n0.000000 0.692970 0.664223 O\n0.000000 0.307030 0.164223 O\n0.692970 0.692970 0.164223 O\n0.692970 0.000000 0.664223 O\n",
"nsites": 30,
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"elements": [
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"density": 6.95124439153743,
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"volume": 383.9337569773486,
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"formula_full": "Ho6 Mn6 O18",
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"energy": -263.66995778,
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"updated_at": "2021-11-28T01:39:08.355000Z",
"spacegroup": 185
},
{
"id": "mp-1105179",
"created_at": "2022-09-04T14:46:11.710415Z",
"structure_string": "Mn4 Fe2 Re2 O12\n1.0\n5.303493 -0.004247 -0.002794\n-0.004493 5.427398 -0.004318\n0.011252 -0.011460 7.865596\nMn Fe Re O\n4 2 2 12\ndirect\n0.009160 0.049773 0.761538 Mn\n0.510783 0.450972 0.256129 Mn\n0.990782 0.950475 0.238437 Mn\n0.489427 0.548902 0.743782 Mn\n0.000147 0.499874 0.999950 Fe\n0.499861 0.999998 0.499851 Fe\n0.999950 0.500067 0.499930 Re\n0.500040 0.999901 0.999995 Re\n0.165254 0.794217 0.579040 O\n0.669612 0.708275 0.079207 O\n0.834628 0.205751 0.420999 O\n0.330634 0.291868 0.920947 O\n0.191803 0.815289 0.945614 O\n0.693098 0.682323 0.444502 O\n0.808195 0.184796 0.054431 O\n0.306660 0.317543 0.555595 O\n0.623475 0.928807 0.770123 O\n0.126097 0.569759 0.271243 O\n0.376534 0.071196 0.229896 O\n0.873860 0.430216 0.728792 O\n",
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"formula_full": "Mn4 Fe2 Re2 O12",
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"energy": -175.78296402,
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"updated_at": "2021-11-28T01:37:24.954000Z",
"spacegroup": 14
},
{
"id": "mp-768185",
"created_at": "2022-09-04T14:40:24.192400Z",
"structure_string": "Ba4 Li4 Ti19 O44\n1.0\n5.862550 0.000000 0.000000\n0.005591 10.032043 0.000000\n0.021622 0.019380 14.248673\nBa Li Ti O\n4 4 19 44\ndirect\n0.254483 0.911520 0.590694 Ba\n0.248672 0.606129 0.092397 Ba\n0.752945 0.397550 0.900431 Ba\n0.744155 0.098884 0.409344 Ba\n0.250704 0.596643 0.667356 Li\n0.252008 0.569058 0.518166 Li\n0.747909 0.423875 0.464179 Li\n0.750769 0.074243 0.960907 Li\n0.001353 0.165771 0.170737 Ti\n0.999232 0.836113 0.828164 Ti\n0.997709 0.668272 0.328901 Ti\n0.252182 0.108387 0.823667 Ti\n0.248142 0.937693 0.333567 Ti\n0.242465 0.569720 0.844484 Ti\n0.250811 0.255623 0.996290 Ti\n0.227633 0.247405 0.513420 Ti\n0.258569 0.386655 0.334437 Ti\n0.502840 0.667853 0.327964 Ti\n0.501955 0.839937 0.825234 Ti\n0.498479 0.165117 0.170248 Ti\n0.493887 0.335309 0.671542 Ti\n0.742427 0.764769 0.510511 Ti\n0.769750 0.585605 0.671268 Ti\n0.752581 0.433881 0.167402 Ti\n0.752102 0.892065 0.165556 Ti\n0.743291 0.734777 0.002433 Ti\n0.771676 0.091042 0.666657 Ti\n0.007398 0.525100 0.757216 O\n0.002018 0.001783 0.251716 O\n0.009693 0.674965 0.915091 O\n0.007180 0.823267 0.409763 O\n0.032665 0.177815 0.917103 O\n0.030436 0.324483 0.417863 O\n0.248171 0.923128 0.890420 O\n0.249507 0.571001 0.390528 O\n0.253426 0.745246 0.761323 O\n0.247640 0.432624 0.931761 O\n0.270569 0.251064 0.749649 O\n0.254353 0.064236 0.423829 O\n0.249392 0.109853 0.090196 O\n0.251053 0.752084 0.262022 O\n0.263758 0.399910 0.583446 O\n0.248947 0.242694 0.246578 O\n0.469076 0.176538 0.918889 O\n0.469142 0.322157 0.414755 O\n0.495832 0.671891 0.914241 O\n0.495897 0.822501 0.411007 O\n0.496410 0.001662 0.251227 O\n0.490993 0.504246 0.750252 O\n0.500992 0.999061 0.749686 O\n0.504155 0.499632 0.247502 O\n0.500241 0.173922 0.585850 O\n0.505849 0.324172 0.089665 O\n0.524469 0.677495 0.584584 O\n0.536886 0.817824 0.085873 O\n0.728420 0.433531 0.603206 O\n0.743056 0.927346 0.568576 O\n0.750993 0.891922 0.912228 O\n0.750453 0.758367 0.754812 O\n0.749645 0.744244 0.253985 O\n0.749795 0.604913 0.409818 O\n0.750232 0.564293 0.069917 O\n0.733541 0.238940 0.736345 O\n0.749567 0.253508 0.237241 O\n0.750531 0.072827 0.103751 O\n0.978578 0.672243 0.584215 O\n0.960766 0.817760 0.085668 O\n0.992386 0.324782 0.089934 O\n0.998561 0.151558 0.577868 O\n0.990428 0.501683 0.245879 O\n0.998230 0.002144 0.748518 O\n",
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"formula_full": "Ba4 Li4 Ti19 O44",
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"spacegroup": 1
},
{
"id": "mp-1078957",
"created_at": "2022-09-04T14:47:56.092414Z",
"structure_string": "Ta6 Be4\n1.0\n6.505307 0.000000 0.000000\n0.000000 6.505307 0.000000\n0.000000 0.000000 3.365332\nTa Be\n6 4\ndirect\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n0.679148 0.179148 0.500000 Ta\n0.320852 0.820852 0.500000 Ta\n0.179148 0.320852 0.500000 Ta\n0.820852 0.679148 0.500000 Ta\n0.114185 0.614185 0.000000 Be\n0.885815 0.385815 0.000000 Be\n0.614185 0.885815 0.000000 Be\n0.385815 0.114185 0.000000 Be\n",
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"formula_full": "Ta6 Be4",
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{
"id": "mp-1173174",
"created_at": "2022-09-04T14:47:31.598268Z",
"structure_string": "Sr4 Li4 Ti16 Cr4 O44\n1.0\n13.951956 0.000000 0.000000\n0.000000 5.864338 0.000000\n0.000000 5.854541 10.004943\nSr Li Ti Cr O\n4 4 16 4 44\ndirect\n0.903418 0.848093 0.896185 Sr\n0.403418 0.151907 0.603815 Sr\n0.596582 0.848093 0.396185 Sr\n0.096582 0.151907 0.103815 Sr\n0.456440 0.825213 0.921375 Li\n0.956440 0.174787 0.578625 Li\n0.043560 0.825213 0.421375 Li\n0.543560 0.174787 0.078625 Li\n0.332065 0.827810 0.166892 Ti\n0.164475 0.356433 0.390183 Ti\n0.172459 0.812111 0.934441 Ti\n0.998778 0.536246 0.221644 Ti\n0.664475 0.643567 0.109817 Ti\n0.498778 0.463754 0.278356 Ti\n0.672459 0.187889 0.565559 Ti\n0.832065 0.172190 0.333108 Ti\n0.167935 0.827810 0.666892 Ti\n0.335525 0.356433 0.890183 Ti\n0.001222 0.463754 0.778356 Ti\n0.501222 0.536246 0.721644 Ti\n0.835525 0.643567 0.609817 Ti\n0.327541 0.812111 0.434441 Ti\n0.827541 0.187889 0.065559 Ti\n0.667935 0.172190 0.833108 Ti\n0.829711 0.667932 0.332203 Cr\n0.329711 0.332068 0.167797 Cr\n0.670289 0.667932 0.832203 Cr\n0.170289 0.332068 0.667797 Cr\n0.756519 0.008832 0.994367 O\n0.258524 0.496148 0.505200 O\n0.583277 0.319236 0.674290 O\n0.083604 0.169279 0.830467 O\n0.588089 0.787887 0.184753 O\n0.086807 0.656203 0.315053 O\n0.737928 0.015515 0.740815 O\n0.757609 0.496410 0.248464 O\n0.237928 0.984485 0.759185 O\n0.565356 0.311604 0.441633 O\n0.913802 0.351609 0.394284 O\n0.602769 0.825519 0.929073 O\n0.102769 0.174481 0.570927 O\n0.257609 0.503590 0.251536 O\n0.413802 0.648391 0.105716 O\n0.065356 0.688396 0.058367 O\n0.088089 0.212113 0.315247 O\n0.586807 0.343797 0.184947 O\n0.583604 0.830721 0.669533 O\n0.083277 0.680764 0.825710 O\n0.758524 0.503852 0.994800 O\n0.256519 0.991168 0.505633 O\n0.743481 0.008832 0.494367 O\n0.241476 0.496148 0.005200 O\n0.416396 0.169279 0.330467 O\n0.916723 0.319236 0.174290 O\n0.413193 0.656203 0.815053 O\n0.911911 0.787887 0.684753 O\n0.934644 0.311604 0.941633 O\n0.742391 0.496410 0.748464 O\n0.242391 0.503590 0.751536 O\n0.086198 0.648391 0.605716 O\n0.434644 0.688396 0.558367 O\n0.897231 0.825519 0.429073 O\n0.262072 0.984485 0.259185 O\n0.762072 0.015515 0.240815 O\n0.397231 0.174481 0.070927 O\n0.586198 0.351609 0.894284 O\n0.411911 0.212113 0.815247 O\n0.913193 0.343797 0.684947 O\n0.416723 0.680764 0.325710 O\n0.916396 0.830721 0.169533 O\n0.741476 0.503852 0.494800 O\n0.243481 0.991168 0.005633 O\n",
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