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{
"id": "mp-567567",
"created_at": "2022-09-04T14:39:30.833400Z",
"structure_string": "Cd9 I18\n1.0\n2.166342 -3.752215 0.000000\n2.166342 3.752215 0.000000\n0.000000 0.000000 67.077531\nCd I\n9 18\ndirect\n0.000000 0.000000 0.000000 Cd\n0.666667 0.333333 0.111158 Cd\n0.000000 0.000000 0.777808 Cd\n0.000000 0.000000 0.444510 Cd\n0.666667 0.333333 0.333359 Cd\n0.333333 0.666667 0.666641 Cd\n0.000000 0.000000 0.555490 Cd\n0.000000 0.000000 0.222192 Cd\n0.333333 0.666667 0.888842 Cd\n0.666667 0.333333 0.863229 I\n0.000000 0.000000 0.307604 I\n0.333333 0.666667 0.359105 I\n0.000000 0.000000 0.914677 I\n0.666667 0.333333 0.418767 I\n0.666667 0.333333 0.752053 I\n0.333333 0.666667 0.470259 I\n0.000000 0.000000 0.692396 I\n0.333333 0.666667 0.136771 I\n0.333333 0.666667 0.247947 I\n0.666667 0.333333 0.640895 I\n0.000000 0.000000 0.085323 I\n0.666667 0.333333 0.196512 I\n0.333333 0.666667 0.025727 I\n0.333333 0.666667 0.581233 I\n0.666667 0.333333 0.974273 I\n0.333333 0.666667 0.803488 I\n0.666667 0.333333 0.529741 I\n",
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},
{
"id": "mp-600045",
"created_at": "2022-09-04T14:39:30.845400Z",
"structure_string": "Si16 O32\n1.0\n4.539843 -9.744849 0.000000\n4.539843 9.744849 0.000000\n0.000000 0.000000 10.447153\nSi O\n16 32\ndirect\n0.720723 0.629955 0.382931 Si\n0.629955 0.720723 0.617069 Si\n0.870045 0.779277 0.117069 Si\n0.779277 0.870045 0.882931 Si\n0.279277 0.370045 0.617069 Si\n0.370045 0.279277 0.382931 Si\n0.129955 0.220723 0.882931 Si\n0.220723 0.129955 0.117069 Si\n0.030724 0.616790 0.115108 Si\n0.616790 0.030724 0.884892 Si\n0.883210 0.469276 0.384892 Si\n0.469276 0.883210 0.615108 Si\n0.969276 0.383210 0.884892 Si\n0.383210 0.969276 0.115108 Si\n0.116790 0.530724 0.615108 Si\n0.530724 0.116790 0.384892 Si\n0.742136 0.742136 0.500000 O\n0.757864 0.757864 0.000000 O\n0.257864 0.257864 0.500000 O\n0.242136 0.242136 0.000000 O\n0.770609 0.729391 0.250000 O\n0.729391 0.770609 0.750000 O\n0.229391 0.270609 0.750000 O\n0.270609 0.229391 0.250000 O\n0.835472 0.583562 0.410125 O\n0.583562 0.835472 0.589875 O\n0.916438 0.664528 0.089875 O\n0.664528 0.916438 0.910125 O\n0.164528 0.416438 0.589875 O\n0.416438 0.164528 0.410125 O\n0.083562 0.335472 0.910125 O\n0.335472 0.083562 0.089875 O\n0.532253 0.467747 0.370621 O\n0.467747 0.532253 0.629379 O\n0.032253 0.967747 0.129379 O\n0.967747 0.032253 0.870621 O\n0.980816 0.519184 0.250000 O\n0.519184 0.980816 0.750000 O\n0.019184 0.480816 0.750000 O\n0.480816 0.019184 0.250000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.221422 0.778578 0.119569 O\n0.778578 0.221422 0.880431 O\n0.721422 0.278578 0.380431 O\n0.278578 0.721422 0.619569 O\n",
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"O"
],
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"density": 1.7269755431661924,
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"spacegroup": 64
},
{
"id": "mp-1203978",
"created_at": "2022-09-04T14:39:30.848102Z",
"structure_string": "Sb12 Se24 N12 Cl96\n1.0\n7.421857 0.000000 0.000000\n0.000000 15.403432 0.000000\n0.000000 0.000000 38.992101\nSb Se N Cl\n12 24 12 96\ndirect\n0.844381 0.442240 0.738133 Sb\n0.344381 0.557760 0.261867 Sb\n0.344381 0.057760 0.238133 Sb\n0.844381 0.942240 0.761867 Sb\n0.222991 0.982939 0.589861 Sb\n0.722991 0.017061 0.410139 Sb\n0.722991 0.517061 0.089861 Sb\n0.222991 0.482939 0.910139 Sb\n0.346349 0.492479 0.580503 Sb\n0.846349 0.507521 0.419497 Sb\n0.846349 0.007521 0.080503 Sb\n0.346349 0.992479 0.919497 Sb\n0.386230 0.634659 0.695864 Se\n0.886230 0.365341 0.304136 Se\n0.886230 0.865341 0.195864 Se\n0.386230 0.134659 0.804136 Se\n0.264122 0.723917 0.763432 Se\n0.764122 0.276083 0.236568 Se\n0.764122 0.776083 0.263432 Se\n0.264122 0.223917 0.736568 Se\n0.846740 0.674793 0.532460 Se\n0.346740 0.325207 0.467540 Se\n0.346740 0.825207 0.032460 Se\n0.846740 0.174793 0.967540 Se\n0.716150 0.795552 0.593625 Se\n0.216150 0.204448 0.406375 Se\n0.216150 0.704448 0.093625 Se\n0.716150 0.295552 0.906375 Se\n0.694614 0.171956 0.566682 Se\n0.194614 0.828044 0.433318 Se\n0.194614 0.328044 0.066682 Se\n0.694614 0.671956 0.933318 Se\n0.845542 0.307235 0.618803 Se\n0.345542 0.692765 0.381197 Se\n0.345542 0.192765 0.118803 Se\n0.845542 0.807235 0.881197 Se\n0.363797 0.639478 0.739782 N\n0.863797 0.360522 0.260218 N\n0.863797 0.860522 0.239782 N\n0.363797 0.139478 0.760218 N\n0.824212 0.707795 0.574395 N\n0.324212 0.292205 0.425605 N\n0.324212 0.792205 0.074395 N\n0.824212 0.207795 0.925605 N\n0.802061 0.269261 0.578042 N\n0.302061 0.730739 0.421958 N\n0.302061 0.230739 0.078042 N\n0.802061 0.769261 0.921958 N\n0.275805 0.758271 0.677985 Cl\n0.775805 0.241729 0.322015 Cl\n0.775805 0.741729 0.177985 Cl\n0.275805 0.258271 0.822015 Cl\n0.281205 0.669254 0.814050 Cl\n0.781205 0.330746 0.185950 Cl\n0.781205 0.830746 0.314050 Cl\n0.281205 0.169254 0.685950 Cl\n0.714551 0.772066 0.500747 Cl\n0.214551 0.227934 0.499253 Cl\n0.214551 0.727934 0.000747 Cl\n0.714551 0.272066 0.999253 Cl\n0.769661 0.767020 0.646653 Cl\n0.269661 0.232980 0.353347 Cl\n0.269661 0.732980 0.146653 Cl\n0.769661 0.267020 0.853347 Cl\n0.718706 0.180812 0.511816 Cl\n0.218706 0.819188 0.488184 Cl\n0.218706 0.319188 0.011816 Cl\n0.718706 0.680812 0.988184 Cl\n0.743679 0.206245 0.652661 Cl\n0.243679 0.793755 0.347339 Cl\n0.243679 0.293755 0.152661 Cl\n0.743679 0.706245 0.847339 Cl\n0.892433 0.584049 0.713141 Cl\n0.392433 0.415951 0.286859 Cl\n0.392433 0.915951 0.213141 Cl\n0.892433 0.084049 0.786859 Cl\n0.024329 0.380649 0.691103 Cl\n0.524329 0.619351 0.308897 Cl\n0.524329 0.119351 0.191103 Cl\n0.024329 0.880649 0.808897 Cl\n0.791317 0.296805 0.759161 Cl\n0.291317 0.703195 0.240839 Cl\n0.291317 0.203195 0.259161 Cl\n0.791317 0.796805 0.740839 Cl\n0.677896 0.503061 0.784624 Cl\n0.177896 0.496939 0.215376 Cl\n0.177896 0.996939 0.284624 Cl\n0.677896 0.003061 0.715376 Cl\n0.121548 0.451570 0.769427 Cl\n0.621548 0.548430 0.230573 Cl\n0.621548 0.048430 0.269427 Cl\n0.121548 0.951570 0.730573 Cl\n0.572921 0.429587 0.703770 Cl\n0.072921 0.570413 0.296230 Cl\n0.072921 0.070413 0.203770 Cl\n0.572921 0.929587 0.796230 Cl\n0.215233 0.140083 0.592146 Cl\n0.715233 0.859917 0.407854 Cl\n0.715233 0.359917 0.092146 Cl\n0.215233 0.640083 0.907854 Cl\n0.439660 0.992453 0.543529 Cl\n0.939660 0.007547 0.456471 Cl\n0.939660 0.507547 0.043529 Cl\n0.439660 0.492453 0.956471 Cl\n0.236467 0.826261 0.585823 Cl\n0.736467 0.173739 0.414177 Cl\n0.736467 0.673739 0.085823 Cl\n0.236467 0.326261 0.914177 Cl\n0.011825 0.976430 0.635933 Cl\n0.511825 0.023570 0.364067 Cl\n0.511825 0.523570 0.135933 Cl\n0.011825 0.476430 0.864067 Cl\n0.473715 0.980323 0.629387 Cl\n0.973715 0.019677 0.370613 Cl\n0.973715 0.519677 0.129387 Cl\n0.473715 0.480323 0.870613 Cl\n0.978605 0.982539 0.548859 Cl\n0.478605 0.017461 0.451141 Cl\n0.478605 0.517461 0.048859 Cl\n0.978605 0.482539 0.951141 Cl\n0.342502 0.359612 0.613437 Cl\n0.842502 0.640388 0.386563 Cl\n0.842502 0.140388 0.113437 Cl\n0.342502 0.859612 0.886563 Cl\n0.153450 0.561921 0.621878 Cl\n0.653450 0.438079 0.378122 Cl\n0.653450 0.938079 0.121878 Cl\n0.153450 0.061921 0.878122 Cl\n0.356010 0.623472 0.546337 Cl\n0.856010 0.376528 0.453663 Cl\n0.856010 0.876528 0.046337 Cl\n0.356010 0.123472 0.953663 Cl\n0.540485 0.422973 0.538749 Cl\n0.040485 0.577027 0.461251 Cl\n0.040485 0.077027 0.038749 Cl\n0.540485 0.922973 0.961251 Cl\n0.607953 0.539349 0.612092 Cl\n0.107953 0.460651 0.387908 Cl\n0.107953 0.960651 0.112092 Cl\n0.607953 0.039349 0.887908 Cl\n0.082044 0.446628 0.549611 Cl\n0.582044 0.553372 0.450389 Cl\n0.582044 0.053372 0.049611 Cl\n0.082044 0.946628 0.950389 Cl\n",
"nsites": 144,
"nelements": 4,
"elements": [
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"Se",
"N",
"Cl"
],
"chemical_system": "Cl-N-Sb-Se",
"density": 2.5806745300326273,
"density_atomic": 0.0323039609991099,
"volume": 4457.657684887861,
"volume_molar": 18.642112526590576,
"formula_full": "Sb12 Se24 N12 Cl96",
"formula_reduced": "SbSe2NCl8",
"formula_anonymous": "ABC2D8",
"energy": -519.75474183,
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"spacegroup": 33
},
{
"id": "mp-1187133",
"created_at": "2022-09-04T14:39:30.854605Z",
"structure_string": "Sr6 Fe2\n1.0\n3.925924 -6.799900 0.000000\n3.925924 6.799900 0.000000\n0.000000 0.000000 5.887357\nSr Fe\n6 2\ndirect\n0.178342 0.356684 0.250000 Sr\n0.643316 0.821658 0.250000 Sr\n0.178342 0.821658 0.250000 Sr\n0.821658 0.643316 0.750000 Sr\n0.356684 0.178342 0.750000 Sr\n0.821658 0.178342 0.750000 Sr\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n",
"nsites": 8,
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"elements": [
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],
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"volume": 314.3364768797762,
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"formula_full": "Sr6 Fe2",
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"spacegroup": 194
},
{
"id": "mp-1206575",
"created_at": "2022-09-04T14:39:30.786017Z",
"structure_string": "Ba1 Gd1 Fe1 Cu1 O5\n1.0\n3.906375 0.000000 0.000000\n0.000000 3.906375 0.000000\n0.000000 0.000000 7.989960\nBa Gd Fe Cu O\n1 1 1 1 5\ndirect\n0.500000 0.500000 0.744385 Ba\n0.500000 0.500000 0.209022 Gd\n0.000000 0.000000 0.451308 Fe\n0.000000 0.000000 0.997635 Cu\n0.500000 0.000000 0.018169 O\n0.000000 0.500000 0.018169 O\n0.500000 0.000000 0.382207 O\n0.000000 0.500000 0.382207 O\n0.000000 0.000000 0.684900 O\n",
"nsites": 9,
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"volume": 121.92491707796813,
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"formula_full": "Ba1 Gd1 Fe1 Cu1 O5",
"formula_reduced": "BaGdFeCuO5",
"formula_anonymous": "ABCDE5",
"energy": -70.09543995,
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"updated_at": "2021-11-28T01:34:45.472000Z",
"spacegroup": 99
},
{
"id": "mp-1120721",
"created_at": "2022-09-04T14:39:30.822005Z",
"structure_string": "Rb2 Ge2 Br6\n1.0\n7.659493 0.000000 0.000000\n0.000000 6.244748 0.000000\n0.000000 2.609107 8.363805\nRb Ge Br\n2 2 6\ndirect\n0.750000 0.672455 0.700699 Rb\n0.250000 0.327545 0.299301 Rb\n0.750000 0.928242 0.125816 Ge\n0.250000 0.071758 0.874184 Ge\n0.750000 0.335268 0.115963 Br\n0.250000 0.664732 0.884037 Br\n0.495557 0.184713 0.675455 Br\n0.995557 0.815287 0.324545 Br\n0.004443 0.184713 0.675455 Br\n0.504443 0.815287 0.324545 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.3025290604946522,
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"formula_full": "Rb2 Ge2 Br6",
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"spacegroup": 11
},
{
"id": "mp-766018",
"created_at": "2022-09-04T14:39:30.825100Z",
"structure_string": "Li4 Mn2 C4 O12\n1.0\n1.931178 -0.114273 4.793023\n6.807183 -0.056550 -0.108978\n0.144879 7.957196 -0.072880\nLi Mn C O\n4 2 4 12\ndirect\n0.261276 0.074337 0.419509 Li\n0.351931 0.276932 0.930599 Li\n0.642264 0.724789 0.073068 Li\n0.862551 0.740744 0.584497 Li\n0.994084 0.992925 0.990751 Mn\n0.501451 0.492119 0.498898 Mn\n0.702041 0.136384 0.258825 C\n0.808236 0.369683 0.771348 C\n0.179198 0.651877 0.239696 C\n0.310790 0.863386 0.729810 C\n0.963704 0.107408 0.258943 O\n0.586836 0.104136 0.118707 O\n0.556898 0.189788 0.392631 O\n0.553267 0.375176 0.766279 O\n0.967200 0.299361 0.903459 O\n0.079298 0.623891 0.381622 O\n0.897508 0.435911 0.639012 O\n0.440470 0.632244 0.238285 O\n0.029461 0.693741 0.101626 O\n0.444809 0.831364 0.589646 O\n0.428106 0.883564 0.871463 O\n0.051721 0.881482 0.729685 O\n",
"nsites": 22,
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"density": 2.4002225084046804,
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"volume": 261.286291397603,
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"formula_full": "Li4 Mn2 C4 O12",
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},
{
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