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{
"id": "mp-1079678",
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{
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{
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{
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"structure_string": "Fe2 Si14 N20\n1.0\n6.693536 0.000000 0.077716\n0.000000 6.898979 0.000000\n-2.477776 0.000000 9.394851\nFe Si N\n2 14 20\ndirect\n0.998846 0.919449 0.704228 Fe\n0.998846 0.080551 0.204228 Fe\n0.542997 0.981547 0.822666 Si\n0.542997 0.018453 0.322666 Si\n0.348910 0.021973 0.020230 Si\n0.348910 0.978027 0.520230 Si\n0.109272 0.400981 0.074218 Si\n0.109272 0.599019 0.574218 Si\n0.659066 0.363001 0.988965 Si\n0.659066 0.636999 0.488965 Si\n0.846168 0.616703 0.806622 Si\n0.846168 0.383297 0.306622 Si\n0.296846 0.620624 0.881107 Si\n0.296846 0.379376 0.381107 Si\n0.484740 0.366486 0.684646 Si\n0.484740 0.633514 0.184646 Si\n0.753401 0.849070 0.807524 N\n0.753401 0.150930 0.307524 N\n0.552269 0.137293 0.967504 N\n0.552269 0.862707 0.467504 N\n0.312811 0.871705 0.864631 N\n0.312811 0.128295 0.364631 N\n0.150149 0.157321 0.049913 N\n0.150149 0.842679 0.549913 N\n0.289030 0.506299 0.722040 N\n0.289030 0.493701 0.222040 N\n0.446099 0.119847 0.670037 N\n0.446099 0.880153 0.170037 N\n0.879338 0.384393 0.128878 N\n0.879338 0.615607 0.628878 N\n0.075094 0.567722 0.934511 N\n0.075094 0.432278 0.434511 N\n0.699881 0.414564 0.821934 N\n0.699881 0.585436 0.321934 N\n0.497383 0.543660 0.019646 N\n0.497383 0.456340 0.519646 N\n",
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{
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"structure_string": "Sr4 La8 O16\n1.0\n3.648051 0.000000 0.000000\n0.000000 10.598364 0.000000\n0.000000 0.000000 12.550771\nSr La O\n4 8 16\ndirect\n0.750000 0.247017 0.646470 Sr\n0.250000 0.252983 0.146470 Sr\n0.750000 0.747017 0.853530 Sr\n0.250000 0.752983 0.353530 Sr\n0.750000 0.080136 0.886337 La\n0.750000 0.078006 0.385884 La\n0.250000 0.421994 0.885884 La\n0.250000 0.419864 0.386337 La\n0.750000 0.580136 0.613663 La\n0.750000 0.578006 0.114116 La\n0.250000 0.921994 0.614116 La\n0.250000 0.919864 0.113663 La\n0.250000 0.016772 0.283569 O\n0.750000 0.075236 0.078869 O\n0.250000 0.131829 0.523249 O\n0.250000 0.210974 0.809940 O\n0.750000 0.289026 0.309940 O\n0.750000 0.368171 0.023249 O\n0.250000 0.424764 0.578869 O\n0.750000 0.483228 0.783569 O\n0.250000 0.516772 0.216431 O\n0.750000 0.575236 0.421131 O\n0.250000 0.631829 0.976751 O\n0.250000 0.710974 0.690060 O\n0.750000 0.789026 0.190060 O\n0.750000 0.868171 0.476751 O\n0.250000 0.924764 0.921131 O\n0.750000 0.983228 0.716431 O\n",
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{
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"structure_string": "Zn1 Co2 Ge1\n1.0\n0.000000 2.871630 2.871630\n2.871630 0.000000 2.871630\n2.871630 2.871630 0.000000\nZn Co Ge\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Ge\n",
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{
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"structure_string": "Cr2 Pb6 N6\n1.0\n8.132420 -0.002122 0.000000\n-4.068058 7.043985 0.000000\n0.000000 0.000000 5.322559\nCr Pb N\n2 6 6\ndirect\n0.666897 0.333659 0.750000 Cr\n0.333103 0.666341 0.250000 Cr\n0.892332 0.597275 0.250000 Pb\n0.704938 0.107755 0.250000 Pb\n0.402850 0.295014 0.250000 Pb\n0.107668 0.402725 0.750000 Pb\n0.295062 0.892245 0.750000 Pb\n0.597150 0.704986 0.750000 Pb\n0.895964 0.524655 0.750000 N\n0.628770 0.104332 0.750000 N\n0.475576 0.371441 0.750000 N\n0.104036 0.475345 0.250000 N\n0.371230 0.895668 0.250000 N\n0.524424 0.628559 0.250000 N\n",
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{
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"structure_string": "Mn12 O7 F17\n1.0\n4.807044 0.000000 0.000000\n0.257259 5.820045 0.000000\n0.063375 0.100787 15.851262\nMn O F\n12 7 17\ndirect\n0.965573 0.850239 0.418510 Mn\n0.957752 0.160957 0.245103 Mn\n0.017090 0.848702 0.082281 Mn\n0.954138 0.825235 0.757798 Mn\n0.007441 0.161903 0.579548 Mn\n0.990875 0.152309 0.910180 Mn\n0.520807 0.662851 0.577391 Mn\n0.496553 0.646620 0.921232 Mn\n0.493832 0.644550 0.253413 Mn\n0.509061 0.349261 0.084802 Mn\n0.554547 0.346869 0.416880 Mn\n0.521737 0.343968 0.756828 Mn\n0.778069 0.122857 0.135965 O\n0.777319 0.110355 0.471661 O\n0.767086 0.114570 0.806178 O\n0.704369 0.375509 0.305465 O\n0.731765 0.623951 0.471581 O\n0.699569 0.599869 0.814542 O\n0.301269 0.618071 0.029287 O\n0.748902 0.879112 0.302499 F\n0.777262 0.891550 0.639942 F\n0.777127 0.878375 0.971282 F\n0.747022 0.614667 0.141639 F\n0.744046 0.399811 0.640498 F\n0.737566 0.382225 0.975520 F\n0.263943 0.390105 0.191046 F\n0.241789 0.613695 0.366979 F\n0.301688 0.375923 0.521722 F\n0.254640 0.392523 0.864701 F\n0.271875 0.616374 0.693233 F\n0.229672 0.892805 0.197527 F\n0.240575 0.884507 0.528390 F\n0.187984 0.097769 0.353026 F\n0.236998 0.120580 0.017652 F\n0.236141 0.875937 0.861454 F\n0.253916 0.135393 0.694242 F\n",
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{
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"structure_string": "Ag2 H24 C8 Se10 N2\n1.0\n9.491866 5.793110 0.000000\n-9.491866 5.793110 0.000000\n0.000000 4.316041 6.240029\nAg H C Se N\n2 24 8 10 2\ndirect\n0.371086 0.332598 0.689661 Ag\n0.332598 0.371086 0.189661 Ag\n0.317522 0.037758 0.167980 H\n0.037758 0.317522 0.667980 H\n0.359602 0.921302 0.079654 H\n0.921302 0.359602 0.579654 H\n0.303848 0.029160 0.940962 H\n0.029160 0.303848 0.440962 H\n0.103073 0.790663 0.987162 H\n0.790663 0.103073 0.487162 H\n0.152100 0.679512 0.133709 H\n0.679512 0.152100 0.633709 H\n0.953419 0.620101 0.250956 H\n0.620101 0.953419 0.750956 H\n0.166892 0.694060 0.444056 H\n0.694060 0.166892 0.944056 H\n0.124320 0.813950 0.522805 H\n0.813950 0.124320 0.022805 H\n0.967472 0.633653 0.565918 H\n0.633653 0.967472 0.065918 H\n0.891548 0.769163 0.377757 H\n0.769163 0.891548 0.877757 H\n0.045006 0.946582 0.346545 H\n0.946582 0.045006 0.846545 H\n0.034942 0.944285 0.115556 H\n0.944285 0.034942 0.615556 H\n0.287367 0.963427 0.097023 C\n0.963427 0.287367 0.597023 C\n0.078415 0.720238 0.146891 C\n0.720238 0.078415 0.646891 C\n0.092434 0.733694 0.460569 C\n0.733694 0.092434 0.960569 C\n0.014168 0.874526 0.272874 C\n0.874526 0.014168 0.772874 C\n0.145210 0.276526 0.032211 Se\n0.276526 0.145210 0.532211 Se\n0.144335 0.496026 0.877134 Se\n0.496026 0.144335 0.377134 Se\n0.412065 0.712697 0.638925 Se\n0.712697 0.412065 0.138925 Se\n0.508154 0.641020 0.394432 Se\n0.641020 0.508154 0.894432 Se\n0.641214 0.400247 0.668493 Se\n0.400247 0.641214 0.168493 Se\n0.118133 0.822687 0.243826 N\n0.822687 0.118133 0.743826 N\n",
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{
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"structure_string": "Li5 Co3 O8\n1.0\n2.976358 0.000000 0.000000\n-1.435257 -6.147725 0.000000\n-1.238993 0.041382 -7.680020\nLi Co O\n5 3 8\ndirect\n0.240009 0.369602 0.620858 Li\n0.256553 0.880639 0.124262 Li\n0.743447 0.119361 0.875738 Li\n0.759991 0.630398 0.379142 Li\n0.500000 0.000000 0.500000 Li\n0.003010 0.243239 0.260802 Co\n0.996990 0.756761 0.739198 Co\n0.500000 0.500000 0.000000 Co\n0.642220 0.307037 0.421477 O\n0.642636 0.795508 0.929996 O\n0.117359 0.034763 0.698195 O\n0.103697 0.539294 0.186029 O\n0.896303 0.460706 0.813971 O\n0.882641 0.965237 0.301805 O\n0.357364 0.204492 0.070004 O\n0.357780 0.692963 0.578523 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-O",
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"formula_full": "Li5 Co3 O8",
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"updated_at": "2021-11-28T01:36:23.673000Z",
"spacegroup": 2
},
{
"id": "mp-619064",
"created_at": "2022-09-04T14:44:22.586890Z",
"structure_string": "Pr2 Mn2 Ge2 O10\n1.0\n5.726881 0.000000 0.000000\n-1.715711 5.537854 0.000000\n-1.140777 -2.422956 6.518355\nPr Mn Ge O\n2 2 2 10\ndirect\n0.350199 0.188354 0.720559 Pr\n0.649801 0.811646 0.279441 Pr\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.696148 0.836199 0.766500 Ge\n0.303852 0.163801 0.233500 Ge\n0.934833 0.586044 0.261874 O\n0.270663 0.852010 0.076365 O\n0.062212 0.169036 0.366350 O\n0.729337 0.147990 0.923635 O\n0.576284 0.241257 0.439708 O\n0.324252 0.369022 0.089915 O\n0.675748 0.630978 0.910085 O\n0.937788 0.830964 0.633650 O\n0.065167 0.413956 0.738126 O\n0.423716 0.758743 0.560292 O\n",
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],
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"density_atomic": 0.07739667664016035,
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"formula_full": "Pr2 Mn2 Ge2 O10",
"formula_reduced": "PrMnGeO5",
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"updated_at": "2021-11-28T01:36:22.259000Z",
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},
{
"id": "mp-642448",
"created_at": "2022-09-04T14:44:22.943941Z",
"structure_string": "Ce8 In4 Cu4 Se20\n1.0\n4.094039 0.000000 0.000000\n0.000000 12.119527 0.000000\n0.000000 0.000000 17.350508\nCe In Cu Se\n8 4 4 20\ndirect\n0.250000 0.136649 0.405558 Ce\n0.750000 0.024342 0.820603 Ce\n0.250000 0.636649 0.094442 Ce\n0.750000 0.363351 0.905558 Ce\n0.250000 0.475658 0.320603 Ce\n0.250000 0.975658 0.179397 Ce\n0.750000 0.863351 0.594442 Ce\n0.750000 0.524342 0.679397 Ce\n0.250000 0.690892 0.860602 In\n0.750000 0.809108 0.360602 In\n0.750000 0.309108 0.139398 In\n0.250000 0.190892 0.639398 In\n0.250000 0.079339 0.004669 Cu\n0.250000 0.579339 0.495331 Cu\n0.750000 0.420661 0.504669 Cu\n0.750000 0.920661 0.995331 Cu\n0.750000 0.106677 0.535705 Se\n0.750000 0.263244 0.731973 Se\n0.750000 0.518117 0.195632 Se\n0.250000 0.683167 0.613744 Se\n0.250000 0.893323 0.464295 Se\n0.750000 0.316833 0.386256 Se\n0.250000 0.236756 0.231973 Se\n0.750000 0.098950 0.079355 Se\n0.250000 0.481883 0.804368 Se\n0.250000 0.401050 0.579355 Se\n0.750000 0.606677 0.964295 Se\n0.750000 0.018117 0.304368 Se\n0.250000 0.183167 0.886256 Se\n0.250000 0.901050 0.920645 Se\n0.250000 0.736756 0.268027 Se\n0.750000 0.598950 0.420645 Se\n0.750000 0.816833 0.113744 Se\n0.750000 0.763244 0.768027 Se\n0.250000 0.981883 0.695632 Se\n0.250000 0.393323 0.035705 Se\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"In",
"Cu",
"Se"
],
"chemical_system": "Ce-Cu-In-Se",
"density": 6.5843036453618,
"density_atomic": 0.041816979497662714,
"volume": 860.894316912874,
"volume_molar": 14.401185433148267,
"formula_full": "Ce8 In4 Cu4 Se20",
"formula_reduced": "Ce2InCuSe5",
"formula_anonymous": "ABC2D5",
"energy": -197.16518414,
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"updated_at": "2021-11-28T01:36:36.073000Z",
"spacegroup": 62
}
]
}