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{
"id": "mp-755270",
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"structure_string": "Li2 Cr2 P4 H2 O14\n1.0\n7.021641 -0.241450 0.145268\n-0.809048 3.672547 5.227375\n-0.038260 -3.755369 5.413063\nLi Cr P H O\n2 2 4 2 14\ndirect\n0.141520 0.210458 0.858093 Li\n0.858483 0.789550 0.141903 Li\n0.351864 0.102110 0.284970 Cr\n0.648143 0.897895 0.715039 Cr\n0.160837 0.781232 0.772394 P\n0.389216 0.647630 0.169501 P\n0.610781 0.352370 0.830498 P\n0.839164 0.218767 0.227605 P\n0.166680 0.653751 0.508338 H\n0.833320 0.346247 0.491663 H\n0.093052 0.605054 0.659133 O\n0.003541 0.126541 0.148965 O\n0.253531 0.625735 0.977516 O\n0.285714 0.778227 0.284868 O\n0.314502 0.963639 0.624654 O\n0.390931 0.409023 0.315206 O\n0.414452 0.225934 0.945767 O\n0.585543 0.774068 0.054224 O\n0.609073 0.590979 0.684793 O\n0.685496 0.036360 0.375345 O\n0.714286 0.221775 0.715132 O\n0.746466 0.374260 0.022487 O\n0.996454 0.873454 0.851033 O\n0.906952 0.394943 0.340871 O\n",
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{
"id": "mp-1111222",
"created_at": "2022-09-04T14:44:15.606839Z",
"structure_string": "K2 Na1 Tl1 I6\n1.0\n0.000000 6.140134 6.140134\n6.140134 0.000000 6.140134\n6.140134 6.140134 0.000000\nK Na Tl I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.754563 0.245437 0.245437 I\n0.245437 0.245437 0.754563 I\n0.245437 0.754563 0.754563 I\n0.245437 0.754563 0.245437 I\n0.754563 0.245437 0.754563 I\n0.754563 0.754563 0.245437 I\n",
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"formula_full": "K2 Na1 Tl1 I6",
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"spacegroup": 225
},
{
"id": "mp-1220366",
"created_at": "2022-09-04T14:44:15.608836Z",
"structure_string": "Nb6 Ga1 Si1\n1.0\n5.162859 0.000000 0.000000\n0.000000 5.162859 0.000000\n0.000000 0.000000 5.162859\nNb Ga Si\n6 1 1\ndirect\n0.000000 0.500000 0.756795 Nb\n0.500000 0.243205 0.000000 Nb\n0.756795 0.000000 0.500000 Nb\n0.000000 0.500000 0.243205 Nb\n0.500000 0.756795 0.000000 Nb\n0.243205 0.000000 0.500000 Nb\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Si\n",
"nsites": 8,
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"formula_full": "Nb6 Ga1 Si1",
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"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:36:26.681000Z",
"spacegroup": 200
},
{
"id": "mp-1095561",
"created_at": "2022-09-04T14:44:15.611255Z",
"structure_string": "Nd3 Ni9\n1.0\n8.397030 -2.500887 0.000000\n8.397030 2.500887 0.000000\n7.652191 0.000000 4.267144\nNd Ni\n3 9\ndirect\n0.860722 0.860722 0.860722 Nd\n0.139278 0.139278 0.139278 Nd\n0.000000 0.000000 0.000000 Nd\n0.420033 0.916706 0.420033 Ni\n0.420033 0.420033 0.916706 Ni\n0.916706 0.420033 0.420033 Ni\n0.579967 0.083294 0.579967 Ni\n0.579967 0.579967 0.083294 Ni\n0.083294 0.579967 0.579967 Ni\n0.667124 0.667124 0.667124 Ni\n0.332876 0.332876 0.332876 Ni\n0.500000 0.500000 0.500000 Ni\n",
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"formula_full": "Nd3 Ni9",
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{
"id": "mp-1203761",
"created_at": "2022-09-04T14:44:15.614643Z",
"structure_string": "Zn18 S18\n1.0\n-1.936963 -3.354918 -0.000000\n1.936963 -3.354918 -0.000000\n-0.000000 -2.236612 56.345446\nZn S\n18 18\ndirect\n0.999996 0.999996 0.000012 Zn\n0.944437 0.944437 0.166690 Zn\n0.870371 0.870371 0.388886 Zn\n0.814809 0.814809 0.555572 Zn\n0.759257 0.759257 0.722228 Zn\n0.722212 0.722212 0.833364 Zn\n0.648151 0.648151 0.055546 Zn\n0.592586 0.592586 0.222242 Zn\n0.555553 0.555553 0.333340 Zn\n0.499998 0.499998 0.500005 Zn\n0.462953 0.462953 0.611142 Zn\n0.407406 0.407406 0.777782 Zn\n0.351852 0.351852 0.944443 Zn\n0.296297 0.296297 0.111108 Zn\n0.240738 0.240738 0.277785 Zn\n0.185185 0.185185 0.444445 Zn\n0.111107 0.111107 0.666679 Zn\n0.037039 0.037039 0.888884 Zn\n0.986117 0.986117 0.041648 S\n0.930567 0.930567 0.208299 S\n0.856493 0.856493 0.430521 S\n0.800920 0.800920 0.597241 S\n0.745400 0.745400 0.763800 S\n0.708345 0.708345 0.874964 S\n0.634271 0.634271 0.097188 S\n0.578730 0.578730 0.263811 S\n0.541677 0.541677 0.374969 S\n0.486139 0.486139 0.541582 S\n0.449081 0.449081 0.652757 S\n0.393519 0.393519 0.819443 S\n0.337958 0.337958 0.986125 S\n0.282421 0.282421 0.152736 S\n0.226848 0.226848 0.319456 S\n0.171315 0.171315 0.486056 S\n0.097234 0.097234 0.708298 S\n0.023176 0.023176 0.930473 S\n",
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"formula_full": "Zn18 S18",
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"spacegroup": 160
},
{
"id": "mp-5966",
"created_at": "2022-09-04T14:44:15.624422Z",
"structure_string": "Cd4 Sn2 O8\n1.0\n3.249369 0.000000 0.000000\n0.000000 5.664769 0.000000\n0.000000 0.000000 10.127103\nCd Sn O\n4 2 8\ndirect\n0.500000 0.059658 0.323797 Cd\n0.500000 0.940342 0.676203 Cd\n0.500000 0.440342 0.823797 Cd\n0.500000 0.559658 0.176203 Cd\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.134278 0.808346 O\n0.000000 0.865722 0.191654 O\n0.000000 0.634278 0.691654 O\n0.000000 0.365722 0.308346 O\n0.500000 0.264668 0.538979 O\n0.500000 0.735332 0.461021 O\n0.500000 0.235332 0.038979 O\n0.500000 0.764668 0.961021 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 186.40882316801907,
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"formula_full": "Cd4 Sn2 O8",
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"formula_anonymous": "AB2C4",
"energy": -75.33858848,
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{
"id": "mp-1037956",
"created_at": "2022-09-04T14:44:17.021544Z",
"structure_string": "Ca1 Mg30 Zn1 O32\n1.0\n8.568880 0.000000 0.000000\n0.000000 8.568880 0.000000\n0.000000 0.000000 8.554858\nCa Mg Zn O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253267 0.000000 0.252906 Mg\n0.253267 0.000000 0.747094 Mg\n0.746733 0.000000 0.252906 Mg\n0.746733 0.000000 0.747094 Mg\n0.250030 0.500000 0.250322 Mg\n0.250030 0.500000 0.749678 Mg\n0.749970 0.500000 0.250322 Mg\n0.749970 0.500000 0.749678 Mg\n0.000000 0.253267 0.252906 Mg\n0.000000 0.253267 0.747094 Mg\n0.500000 0.250030 0.250322 Mg\n0.500000 0.250030 0.749678 Mg\n0.000000 0.746733 0.252906 Mg\n0.000000 0.746733 0.747094 Mg\n0.500000 0.749970 0.250322 Mg\n0.500000 0.749970 0.749678 Mg\n0.252718 0.252718 0.000000 Mg\n0.250027 0.250027 0.500000 Mg\n0.747282 0.252718 0.000000 Mg\n0.749973 0.250027 0.500000 Mg\n0.252718 0.747282 0.000000 Mg\n0.250027 0.749973 0.500000 Mg\n0.747282 0.747282 0.000000 Mg\n0.749973 0.749973 0.500000 Mg\n0.000000 0.000000 0.500000 Zn\n0.000000 0.262190 0.000000 O\n0.000000 0.256491 0.500000 O\n0.500000 0.252343 0.000000 O\n0.500000 0.250592 0.500000 O\n0.000000 0.737810 0.000000 O\n0.000000 0.743509 0.500000 O\n0.500000 0.747657 0.000000 O\n0.500000 0.749408 0.500000 O\n0.249539 0.249539 0.250000 O\n0.249539 0.249539 0.750000 O\n0.750461 0.249539 0.250000 O\n0.750461 0.249539 0.750000 O\n0.249539 0.750461 0.250000 O\n0.249539 0.750461 0.750000 O\n0.750461 0.750461 0.250000 O\n0.750461 0.750461 0.750000 O\n0.000000 0.000000 0.261044 O\n0.000000 0.000000 0.738956 O\n0.500000 0.000000 0.251841 O\n0.500000 0.000000 0.748159 O\n0.000000 0.500000 0.251841 O\n0.000000 0.500000 0.748159 O\n0.500000 0.500000 0.250104 O\n0.500000 0.500000 0.749896 O\n0.262190 0.000000 0.000000 O\n0.256491 0.000000 0.500000 O\n0.737810 0.000000 0.000000 O\n0.743509 0.000000 0.500000 O\n0.252343 0.500000 0.000000 O\n0.250592 0.500000 0.500000 O\n0.747657 0.500000 0.000000 O\n0.749408 0.500000 0.500000 O\n",
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{
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{
"id": "mp-1103744",
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"structure_string": "Cs2 Y2 Zn2 Te6\n1.0\n2.229919 -8.577246 0.000000\n2.229919 8.577246 0.000000\n0.000000 0.000000 11.794064\nCs Y Zn Te\n2 2 2 6\ndirect\n0.254998 0.745002 0.250000 Cs\n0.745002 0.254998 0.750000 Cs\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.539839 0.460161 0.250000 Zn\n0.460161 0.539839 0.750000 Zn\n0.620886 0.379114 0.442627 Te\n0.379114 0.620886 0.557373 Te\n0.620886 0.379114 0.057373 Te\n0.379114 0.620886 0.942627 Te\n0.942153 0.057847 0.250000 Te\n0.057847 0.942153 0.750000 Te\n",
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{
"id": "mp-1111915",
"created_at": "2022-09-04T14:44:15.640452Z",
"structure_string": "K2 Na1 Tl1 Br6\n1.0\n0.000000 5.670008 5.670008\n5.670008 0.000000 5.670008\n5.670008 5.670008 0.000000\nK Na Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.755438 0.244562 0.244562 Br\n0.244562 0.244562 0.755438 Br\n0.244562 0.755438 0.755438 Br\n0.244562 0.755438 0.244562 Br\n0.755438 0.244562 0.755438 Br\n0.755438 0.755438 0.244562 Br\n",
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},
{
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{
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}