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{
"id": "mp-778021",
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"structure_string": "Mn7 Fe1 P12 O48\n1.0\n-8.501791 0.000000 0.000000\n0.000829 -8.502775 0.000000\n0.000241 0.000530 11.843411\nMn Fe P O\n7 1 12 48\ndirect\n0.965050 0.249977 0.382700 Mn\n0.535095 0.250629 0.617976 Mn\n0.035421 0.249800 0.882394 Mn\n0.464514 0.249975 0.117348 Mn\n0.535794 0.750476 0.882142 Mn\n0.964592 0.750171 0.117522 Mn\n0.036042 0.749287 0.617813 Mn\n0.463428 0.749919 0.381562 Fe\n0.249693 0.038772 0.500924 P\n0.750046 0.462997 0.999908 P\n0.249986 0.537231 0.000012 P\n0.751676 0.963719 0.500270 P\n0.391907 0.107004 0.854516 P\n0.107929 0.106885 0.145408 P\n0.608023 0.391143 0.354304 P\n0.892184 0.392808 0.645605 P\n0.106550 0.607191 0.353598 P\n0.391480 0.605927 0.646456 P\n0.608089 0.893559 0.144005 P\n0.892043 0.893013 0.854454 P\n0.640888 0.058944 0.576597 O\n0.859918 0.060335 0.423262 O\n0.900765 0.074430 0.840911 O\n0.600973 0.075189 0.157814 O\n0.158646 0.148764 0.419491 O\n0.340168 0.147429 0.582847 O\n0.437845 0.159009 0.973200 O\n0.061627 0.158993 0.026823 O\n0.222732 0.153327 0.823431 O\n0.277142 0.153343 0.176412 O\n0.514032 0.179066 0.772574 O\n0.986572 0.178806 0.227727 O\n0.014103 0.321150 0.727801 O\n0.485745 0.318352 0.272875 O\n0.777919 0.344823 0.323157 O\n0.723080 0.346306 0.676803 O\n0.562320 0.339942 0.473327 O\n0.938090 0.340886 0.526905 O\n0.840629 0.353431 0.918577 O\n0.659268 0.353791 0.081423 O\n0.098009 0.425473 0.341005 O\n0.400075 0.424491 0.660130 O\n0.140600 0.441163 0.923512 O\n0.359454 0.441268 0.076550 O\n0.640613 0.558886 0.923445 O\n0.859500 0.558871 0.076302 O\n0.603489 0.570264 0.340209 O\n0.900718 0.574280 0.658588 O\n0.340592 0.646852 0.918673 O\n0.159217 0.646181 0.081615 O\n0.061811 0.659184 0.473053 O\n0.437981 0.657640 0.529509 O\n0.222223 0.653240 0.677609 O\n0.273297 0.652102 0.321958 O\n0.513907 0.678258 0.728563 O\n0.983700 0.679823 0.272410 O\n0.014059 0.821023 0.772343 O\n0.487323 0.822072 0.224032 O\n0.723017 0.846518 0.823066 O\n0.777280 0.846929 0.176107 O\n0.562786 0.841298 0.025184 O\n0.938212 0.840967 0.972981 O\n0.662712 0.854744 0.420167 O\n0.841492 0.854199 0.582153 O\n0.099194 0.925696 0.158707 O\n0.400827 0.925724 0.840871 O\n0.140303 0.941590 0.577069 O\n0.355591 0.944464 0.423314 O\n",
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],
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"formula_full": "Mn7 Fe1 P12 O48",
"formula_reduced": "Mn7Fe(PO4)12",
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"updated_at": "2021-11-28T01:36:58.287000Z",
"spacegroup": 1
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{
"id": "mp-24096",
"created_at": "2022-09-04T14:45:16.808289Z",
"structure_string": "Nd1 H2\n1.0\n0.000000 2.748909 2.748909\n2.748909 0.000000 2.748909\n2.748909 2.748909 0.000000\nNd H\n1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 H\n0.750000 0.750000 0.750000 H\n",
"nsites": 3,
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"elements": [
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],
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"density": 5.845979476221894,
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"volume": 41.5442655120393,
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"formula_full": "Nd1 H2",
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},
{
"id": "mp-7821",
"created_at": "2022-09-04T14:45:16.845754Z",
"structure_string": "V2 Sb2\n1.0\n2.070029 -3.585395 0.000000\n2.070029 3.585395 0.000000\n0.000000 0.000000 5.590919\nV Sb\n2 2\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.333333 0.666667 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n",
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"elements": [
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{
"id": "mp-1196738",
"created_at": "2022-09-04T14:45:16.830178Z",
"structure_string": "La2 Pb16 N14 O66\n1.0\n14.794349 6.114650 0.000000\n-14.794349 6.114650 0.000000\n0.000000 3.424024 9.098803\nLa Pb N O\n2 16 14 66\ndirect\n0.923213 0.174260 0.813588 La\n0.174260 0.923213 0.313588 La\n0.218453 0.496063 0.474149 Pb\n0.496063 0.218453 0.974149 Pb\n0.615948 0.893280 0.744554 Pb\n0.893280 0.615948 0.244554 Pb\n0.817741 0.855243 0.848851 Pb\n0.855243 0.817741 0.348851 Pb\n0.614287 0.835986 0.141515 Pb\n0.835986 0.614287 0.641515 Pb\n0.219800 0.453704 0.848967 Pb\n0.453704 0.219800 0.348967 Pb\n0.006728 0.473897 0.783854 Pb\n0.473897 0.006728 0.283854 Pb\n0.220252 0.263138 0.574373 Pb\n0.263138 0.220252 0.074373 Pb\n0.910869 0.289910 0.163741 Pb\n0.289910 0.910869 0.663741 Pb\n0.682329 0.615099 0.124504 N\n0.615099 0.682329 0.624504 N\n0.998060 0.115998 0.326103 N\n0.115998 0.998060 0.826103 N\n0.018446 0.485676 0.372627 N\n0.485676 0.018446 0.872627 N\n0.713996 0.001212 0.370294 N\n0.001212 0.713996 0.870294 N\n0.459866 0.358749 0.686534 N\n0.358749 0.459866 0.186534 N\n0.731248 0.341356 0.595146 N\n0.341356 0.731248 0.095146 N\n0.362907 0.758720 0.614326 N\n0.758720 0.362907 0.114326 N\n0.821119 0.966211 0.992398 O\n0.966211 0.821119 0.492398 O\n0.091224 0.473154 0.969608 O\n0.473154 0.091224 0.469608 O\n0.629648 0.787190 0.928472 O\n0.787190 0.629648 0.428472 O\n0.017162 0.271030 0.008049 O\n0.271030 0.017162 0.508049 O\n0.717877 0.032492 0.236794 O\n0.032492 0.717877 0.736794 O\n0.875388 0.269382 0.938428 O\n0.269382 0.875388 0.438428 O\n0.291075 0.439047 0.622674 O\n0.439047 0.291075 0.122674 O\n0.684437 0.984057 0.929904 O\n0.984057 0.684437 0.429904 O\n0.816581 0.991438 0.721308 O\n0.991438 0.816581 0.221308 O\n0.820174 0.196102 0.664433 O\n0.196102 0.820174 0.164433 O\n0.094465 0.286605 0.554365 O\n0.286605 0.094465 0.054365 O\n0.110725 0.222960 0.796080 O\n0.222960 0.110725 0.296080 O\n0.955320 0.480765 0.302597 O\n0.480765 0.955320 0.802597 O\n0.033883 0.416915 0.361637 O\n0.416915 0.033883 0.861637 O\n0.650196 0.593652 0.012229 O\n0.593652 0.650196 0.512229 O\n0.660396 0.535709 0.221168 O\n0.535709 0.660396 0.721168 O\n0.739837 0.721931 0.139229 O\n0.721931 0.739837 0.639229 O\n0.995706 0.062071 0.436463 O\n0.062071 0.995706 0.936463 O\n0.010565 0.097603 0.204539 O\n0.097603 0.010565 0.704539 O\n0.987651 0.185726 0.334362 O\n0.185726 0.987651 0.834362 O\n0.692153 0.908341 0.416512 O\n0.908341 0.692153 0.916512 O\n0.732734 0.066263 0.447990 O\n0.066263 0.732734 0.947990 O\n0.067411 0.553615 0.451912 O\n0.553615 0.067411 0.951912 O\n0.101949 0.422768 0.708379 O\n0.422768 0.101949 0.208379 O\n0.493595 0.390396 0.549345 O\n0.390396 0.493595 0.049345 O\n0.535772 0.399054 0.756922 O\n0.399054 0.535772 0.256922 O\n0.342751 0.281960 0.760124 O\n0.281960 0.342751 0.260124 O\n0.705173 0.248465 0.583251 O\n0.248465 0.705173 0.083251 O\n0.700450 0.380948 0.519410 O\n0.380948 0.700450 0.019410 O\n0.787447 0.395432 0.684200 O\n0.395432 0.787447 0.184200 O\n0.456218 0.872367 0.537657 O\n0.872367 0.456218 0.037657 O\n0.375593 0.688821 0.639235 O\n0.688821 0.375593 0.139235 O\n0.256531 0.714590 0.667632 O\n0.714590 0.256531 0.167632 O\n",
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"volume": 1646.196676588796,
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"formula_full": "La2 Pb16 N14 O66",
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"energy": -603.20541171,
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{
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"created_at": "2022-09-04T14:45:17.070612Z",
"structure_string": "Yb6 Te3 O18\n1.0\n4.664686 -8.079473 0.000000\n4.664686 8.079473 0.000000\n0.000000 0.000000 5.257446\nYb Te O\n6 3 18\ndirect\n0.715983 0.715983 0.500000 Yb\n0.000000 0.284017 0.500000 Yb\n0.284017 0.000000 0.500000 Yb\n0.370366 0.370366 0.000000 Yb\n0.000000 0.629634 0.000000 Yb\n0.629634 0.000000 0.000000 Yb\n0.666667 0.333333 0.508567 Te\n0.333333 0.666667 0.491433 Te\n0.000000 0.000000 0.000000 Te\n0.751591 0.219685 0.710093 O\n0.780315 0.531906 0.710093 O\n0.468094 0.248409 0.710093 O\n0.531906 0.780315 0.289907 O\n0.248409 0.468094 0.289907 O\n0.219685 0.751591 0.289907 O\n0.582444 0.445746 0.297320 O\n0.554254 0.136698 0.297320 O\n0.863302 0.417556 0.297320 O\n0.083028 0.886021 0.793377 O\n0.113979 0.197007 0.793377 O\n0.802993 0.916972 0.793377 O\n0.197007 0.113979 0.206623 O\n0.916972 0.802993 0.206623 O\n0.886021 0.083028 0.206623 O\n0.445746 0.582444 0.702680 O\n0.417556 0.863302 0.702680 O\n0.136698 0.554254 0.702680 O\n",
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{
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"structure_string": "Sr2 In4 P4\n1.0\n2.076333 -3.596314 0.000000\n2.076333 3.596314 0.000000\n0.000000 0.000000 18.038509\nSr In P\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333333 0.171888 In\n0.333333 0.666667 0.828112 In\n0.333333 0.666667 0.671888 In\n0.666667 0.333333 0.328112 In\n0.333333 0.666667 0.108425 P\n0.666667 0.333333 0.891575 P\n0.666667 0.333333 0.608425 P\n0.333333 0.666667 0.391575 P\n",
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{
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"structure_string": "Rb4 N1 O1\n1.0\n4.971466 0.000000 0.000000\n0.000000 4.971466 0.000000\n0.000000 0.000000 7.009692\nRb N O\n4 1 1\ndirect\n0.000000 0.500000 0.255092 Rb\n0.500000 0.000000 0.744908 Rb\n0.000000 0.500000 0.744908 Rb\n0.500000 0.000000 0.255092 Rb\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 O\n",
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{
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"structure_string": "Cs2 Ag6 Se4\n1.0\n2.246080 8.461657 0.000000\n-2.246080 8.461657 0.000000\n0.000000 3.600555 8.640135\nCs Ag Se\n2 6 4\ndirect\n0.863080 0.863080 0.047981 Cs\n0.136920 0.136920 0.952019 Cs\n0.311602 0.311602 0.436985 Ag\n0.942154 0.942154 0.403459 Ag\n0.589852 0.589852 0.363685 Ag\n0.410148 0.410148 0.636315 Ag\n0.057846 0.057846 0.596541 Ag\n0.688398 0.688398 0.563015 Ag\n0.478409 0.478409 0.229467 Se\n0.521591 0.521591 0.770533 Se\n0.806067 0.806067 0.684293 Se\n0.193933 0.193933 0.315707 Se\n",
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{
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