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{
"id": "mp-989517",
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"structure_string": "Cs2 S1 Br1 Cl6\n1.0\n0.000000 5.402155 5.402155\n5.402155 0.000000 5.402155\n5.402155 5.402155 0.000000\nCs S Br Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 Br\n0.216456 0.783544 0.783544 Cl\n0.216456 0.783544 0.216456 Cl\n0.783544 0.216456 0.783544 Cl\n0.783544 0.783544 0.216456 Cl\n0.216456 0.216456 0.783544 Cl\n0.783544 0.216456 0.216456 Cl\n",
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{
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"structure_string": "Ce6 Ni18\n1.0\n2.468266 -4.275162 0.000000\n2.468266 4.275162 0.000000\n0.000000 0.000000 16.520267\nCe Ni\n6 18\ndirect\n0.333333 0.666667 0.458398 Ce\n0.666667 0.333333 0.958398 Ce\n0.666667 0.333333 0.541602 Ce\n0.333333 0.666667 0.041602 Ce\n0.333333 0.666667 0.250000 Ce\n0.666667 0.333333 0.750000 Ce\n0.833830 0.166170 0.373288 Ni\n0.166170 0.833830 0.873288 Ni\n0.833830 0.667661 0.126712 Ni\n0.166170 0.332339 0.626712 Ni\n0.000000 0.000000 0.500000 Ni\n0.667661 0.833830 0.873288 Ni\n0.833830 0.667661 0.373288 Ni\n0.166170 0.332339 0.873288 Ni\n0.332339 0.166170 0.126712 Ni\n0.666667 0.333333 0.250000 Ni\n0.833830 0.166170 0.126712 Ni\n0.000000 0.000000 0.750000 Ni\n0.667661 0.833830 0.626712 Ni\n0.332339 0.166170 0.373288 Ni\n0.000000 0.000000 0.000000 Ni\n0.166170 0.833830 0.626712 Ni\n0.333333 0.666667 0.750000 Ni\n0.000000 0.000000 0.250000 Ni\n",
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"formula_full": "Ce6 Ni18",
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},
{
"id": "mp-1072024",
"created_at": "2022-09-04T14:40:17.769424Z",
"structure_string": "Tm2 Al2 Ge2\n1.0\n2.029785 -5.174511 0.000000\n2.029785 5.174511 0.000000\n0.000000 0.000000 5.721094\nTm Al Ge\n2 2 2\ndirect\n0.690087 0.309913 0.250000 Tm\n0.309913 0.690087 0.750000 Tm\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.393245 0.606755 0.250000 Ge\n0.606755 0.393245 0.750000 Ge\n",
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"formula_full": "Tm2 Al2 Ge2",
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"spacegroup": 63
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{
"id": "mp-1047952",
"created_at": "2022-09-04T14:40:17.772150Z",
"structure_string": "Ba4 Ca4 V4 F28\n1.0\n10.680654 0.000000 0.000000\n0.000000 5.775259 0.000000\n0.000000 0.340306 10.007307\nBa Ca V F\n4 4 4 28\ndirect\n0.334247 0.734682 0.507064 Ba\n0.834247 0.265318 0.992936 Ba\n0.665753 0.265318 0.492936 Ba\n0.165753 0.734682 0.007064 Ba\n0.411520 0.290202 0.826492 Ca\n0.911520 0.709798 0.673508 Ca\n0.088480 0.290202 0.326492 Ca\n0.588480 0.709798 0.173508 Ca\n0.624116 0.807783 0.805955 V\n0.375884 0.192217 0.194045 V\n0.875884 0.807783 0.305955 V\n0.124116 0.192217 0.694045 V\n0.413953 0.902386 0.104433 F\n0.033443 0.654412 0.370735 F\n0.709984 0.532855 0.735797 F\n0.290016 0.467145 0.264203 F\n0.461729 0.081063 0.356019 F\n0.795791 0.710505 0.478637 F\n0.776139 0.990284 0.740445 F\n0.961729 0.918937 0.143981 F\n0.466557 0.654412 0.870735 F\n0.209984 0.467145 0.764203 F\n0.086047 0.902386 0.604433 F\n0.586047 0.097614 0.895567 F\n0.276139 0.009716 0.759555 F\n0.962552 0.600356 0.877904 F\n0.538271 0.918937 0.643981 F\n0.038271 0.081063 0.856019 F\n0.223861 0.009716 0.259555 F\n0.913953 0.097614 0.395567 F\n0.462552 0.399644 0.622096 F\n0.966557 0.345588 0.629265 F\n0.037448 0.399644 0.122096 F\n0.723861 0.990284 0.240445 F\n0.537448 0.600356 0.377904 F\n0.295791 0.289495 0.021363 F\n0.204209 0.289495 0.521363 F\n0.704209 0.710505 0.978637 F\n0.533443 0.345588 0.129265 F\n0.790016 0.532855 0.235797 F\n",
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"volume": 617.2861530435796,
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"formula_full": "Ba4 Ca4 V4 F28",
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{
"id": "mp-774237",
"created_at": "2022-09-04T14:40:17.772723Z",
"structure_string": "Li5 Cr2 Ni5 O12\n1.0\n4.458842 2.507794 0.000000\n-4.458842 2.507794 0.000000\n0.000000 1.857525 9.592925\nLi Cr Ni O\n5 2 5 12\ndirect\n0.829635 0.670625 0.752042 Li\n0.672301 0.829400 0.246919 Li\n0.329375 0.170365 0.247958 Li\n0.170600 0.327699 0.753081 Li\n0.081135 0.918865 0.000000 Li\n0.743258 0.256742 0.000000 Cr\n0.250942 0.749058 0.500000 Cr\n0.918379 0.081621 0.500000 Ni\n0.002893 0.507635 0.246511 Ni\n0.492365 0.997107 0.753489 Ni\n0.581451 0.418549 0.500000 Ni\n0.415965 0.584035 0.000000 Ni\n0.048674 0.239838 0.114982 O\n0.760162 0.951326 0.885018 O\n0.887029 0.386478 0.616181 O\n0.613522 0.112971 0.383819 O\n0.706436 0.521372 0.116796 O\n0.478628 0.293564 0.883204 O\n0.523187 0.712520 0.619111 O\n0.287480 0.476813 0.380889 O\n0.405096 0.886575 0.116317 O\n0.113425 0.594904 0.883683 O\n0.211640 0.023577 0.620301 O\n0.976423 0.788360 0.379699 O\n",
"nsites": 24,
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"elements": [
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"Ni",
"O"
],
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"density_atomic": 0.11187067401955599,
"volume": 214.53343523973572,
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"formula_full": "Li5 Cr2 Ni5 O12",
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{
"id": "mp-606675",
"created_at": "2022-09-04T14:40:17.775900Z",
"structure_string": "Mn14 Ga14 Ni28\n1.0\n4.214903 0.000000 0.000000\n0.000000 5.474280 0.000000\n0.000000 0.000000 29.343035\nMn Ga Ni\n14 14 28\ndirect\n0.447927 0.500000 0.428605 Mn\n0.033263 0.000000 0.643035 Mn\n0.966737 0.000000 0.356965 Mn\n0.000000 0.000000 0.500000 Mn\n0.553024 0.500000 0.286043 Mn\n0.533263 0.500000 0.856965 Mn\n0.947927 0.000000 0.071395 Mn\n0.466737 0.500000 0.143035 Mn\n0.053024 0.000000 0.213957 Mn\n0.446976 0.500000 0.713957 Mn\n0.946976 0.000000 0.786043 Mn\n0.500000 0.500000 0.000000 Mn\n0.052073 0.000000 0.928605 Mn\n0.552073 0.500000 0.571395 Mn\n0.449024 0.000000 0.428487 Ga\n0.444317 0.000000 0.714860 Ga\n0.500000 0.000000 0.000000 Ga\n0.555683 0.000000 0.285140 Ga\n0.037890 0.500000 0.642903 Ga\n0.000000 0.500000 0.500000 Ga\n0.050976 0.500000 0.928487 Ga\n0.055683 0.500000 0.214860 Ga\n0.944317 0.500000 0.785140 Ga\n0.537890 0.000000 0.857097 Ga\n0.949024 0.500000 0.071513 Ga\n0.550976 0.000000 0.571513 Ga\n0.962110 0.500000 0.357097 Ga\n0.462110 0.000000 0.142903 Ga\n0.441091 0.750301 0.785858 Ni\n0.058909 0.749699 0.285858 Ni\n0.038286 0.749421 0.857348 Ni\n0.441091 0.249699 0.785858 Ni\n0.461714 0.249421 0.357348 Ni\n0.961714 0.749421 0.142652 Ni\n0.943105 0.250426 0.428734 Ni\n0.941091 0.250301 0.714142 Ni\n0.443105 0.750426 0.071266 Ni\n0.941091 0.749699 0.714142 Ni\n0.961714 0.250579 0.142652 Ni\n0.058909 0.250301 0.285858 Ni\n0.556895 0.750426 0.928734 Ni\n0.443105 0.249574 0.071266 Ni\n0.943105 0.749574 0.428734 Ni\n0.056895 0.749574 0.571266 Ni\n0.056895 0.250426 0.571266 Ni\n0.000000 0.749658 0.000000 Ni\n0.538286 0.750579 0.642652 Ni\n0.556895 0.249574 0.928734 Ni\n0.038286 0.250579 0.857348 Ni\n0.461714 0.750579 0.357348 Ni\n0.558909 0.750301 0.214142 Ni\n0.558909 0.249699 0.214142 Ni\n0.000000 0.250342 0.000000 Ni\n0.538286 0.249421 0.642652 Ni\n0.500000 0.750342 0.500000 Ni\n0.500000 0.249658 0.500000 Ni\n",
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"formula_full": "Mn14 Ga14 Ni28",
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{
"id": "mp-758568",
"created_at": "2022-09-04T14:40:17.777602Z",
"structure_string": "Li4 Mn8 C8 O32\n1.0\n9.302776 0.000000 0.000000\n0.000000 6.387425 0.000000\n0.000000 3.228318 9.238629\nLi Mn C O\n4 8 8 32\ndirect\n0.102128 0.224968 0.315523 Li\n0.397872 0.224968 0.815523 Li\n0.602128 0.775032 0.184477 Li\n0.897872 0.775032 0.684477 Li\n0.123102 0.404278 0.944499 Mn\n0.116754 0.907700 0.932428 Mn\n0.376898 0.404278 0.444499 Mn\n0.383246 0.907700 0.432428 Mn\n0.623102 0.595722 0.555501 Mn\n0.616754 0.092300 0.567572 Mn\n0.876898 0.595722 0.055501 Mn\n0.883246 0.092300 0.067572 Mn\n0.162684 0.555068 0.632757 C\n0.160455 0.064817 0.636244 C\n0.339545 0.064817 0.136244 C\n0.337316 0.555068 0.132757 C\n0.662684 0.444932 0.867243 C\n0.660455 0.935183 0.863756 C\n0.837316 0.444932 0.367243 C\n0.839545 0.935183 0.363756 C\n0.996054 0.809103 0.101818 O\n0.000056 0.336860 0.114461 O\n0.029791 0.035286 0.632027 O\n0.032942 0.589924 0.618220 O\n0.250326 0.604490 0.515189 O\n0.238793 0.139829 0.513312 O\n0.234277 0.021109 0.756857 O\n0.230023 0.476055 0.758042 O\n0.265723 0.021109 0.256857 O\n0.269977 0.476055 0.258042 O\n0.261207 0.139829 0.013312 O\n0.249674 0.604490 0.015189 O\n0.467058 0.589924 0.118220 O\n0.470209 0.035286 0.132027 O\n0.499944 0.336860 0.614461 O\n0.503946 0.809103 0.601818 O\n0.500056 0.663140 0.385539 O\n0.496054 0.190897 0.398182 O\n0.532942 0.410076 0.881780 O\n0.529791 0.964714 0.867973 O\n0.750326 0.395510 0.984811 O\n0.738793 0.860171 0.986688 O\n0.730023 0.523945 0.741958 O\n0.734277 0.978891 0.743143 O\n0.765723 0.978891 0.243143 O\n0.769977 0.523945 0.241958 O\n0.749674 0.395510 0.484811 O\n0.761207 0.860171 0.486688 O\n0.970209 0.964714 0.367973 O\n0.967058 0.410076 0.381780 O\n0.999944 0.663140 0.885539 O\n0.003946 0.190897 0.898182 O\n",
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"formula_full": "Li4 Mn8 C8 O32",
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{
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"structure_string": "Ca2 B5 H2 Cl1 O10\n1.0\n6.323792 0.000000 0.000000\n3.123073 5.755752 0.000000\n3.128619 0.403285 5.849628\nCa B H Cl O\n2 5 2 1 10\ndirect\n0.898406 0.451889 0.442633 Ca\n0.996135 0.005266 0.999406 Ca\n0.527557 0.475408 0.130739 B\n0.398370 0.329026 0.910996 B\n0.931459 0.549850 0.972485 B\n0.518551 0.880688 0.995402 B\n0.287751 0.449215 0.579699 B\n0.579532 0.970521 0.462991 H\n0.823113 0.928984 0.509483 H\n0.184245 0.988476 0.530904 Cl\n0.772604 0.886908 0.412866 O\n0.326191 0.450050 0.359309 O\n0.413300 0.722938 0.040127 O\n0.775619 0.420873 0.144189 O\n0.592548 0.309105 0.979091 O\n0.365921 0.105734 0.948766 O\n0.480930 0.395247 0.653444 O\n0.139997 0.505791 0.034334 O\n0.766142 0.807408 0.985272 O\n0.030430 0.487423 0.734966 O\n",
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{
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{
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"formula_full": "V4 Cd2 O8",
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{
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"structure_string": "Ho2 Cd2 In2\n1.0\n2.439307 -4.225003 0.000000\n2.439307 4.225003 0.000000\n0.000000 0.000000 7.383687\nHo Cd In\n2 2 2\ndirect\n0.000000 0.000000 0.263017 Ho\n0.000000 0.000000 0.736983 Ho\n0.333333 0.666667 0.473156 Cd\n0.666667 0.333333 0.526844 Cd\n0.666667 0.333333 0.950358 In\n0.333333 0.666667 0.049642 In\n",
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{
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}