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{
"id": "mp-1105616",
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"structure_string": "Al2 C6 N2 Cl6\n1.0\n10.974363 0.000000 0.000000\n0.000000 6.748712 0.000000\n0.000000 2.081536 7.537503\nAl C N Cl\n2 6 2 6\ndirect\n0.250000 0.948251 0.286698 Al\n0.750000 0.051749 0.713302 Al\n0.250000 0.494787 0.797369 C\n0.750000 0.505213 0.202631 C\n0.367520 0.609590 0.776122 C\n0.867520 0.390410 0.223878 C\n0.632480 0.390410 0.223878 C\n0.132480 0.609590 0.776122 C\n0.250000 0.710521 0.758745 N\n0.750000 0.289479 0.241255 N\n0.250000 0.230601 0.346447 Cl\n0.750000 0.769399 0.653553 Cl\n0.411448 0.800195 0.257124 Cl\n0.911448 0.199805 0.742876 Cl\n0.588552 0.199805 0.742876 Cl\n0.088552 0.800195 0.257124 Cl\n",
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{
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"structure_string": "Al2 C6 N6\n1.0\n7.351799 0.000000 0.000000\n0.000000 7.351799 0.000000\n0.000000 0.000000 5.205420\nAl C N\n2 6 6\ndirect\n0.000000 0.500000 0.992924 Al\n0.500000 0.000000 0.007076 Al\n0.801386 0.301386 0.997602 C\n0.000000 0.500000 0.392053 C\n0.500000 0.000000 0.607947 C\n0.301386 0.198614 0.002398 C\n0.198614 0.698614 0.997602 C\n0.698614 0.801386 0.002398 C\n0.810532 0.689468 0.996811 N\n0.689468 0.189468 0.003189 N\n0.500000 0.000000 0.384028 N\n0.000000 0.500000 0.615972 N\n0.189468 0.310532 0.996811 N\n0.310532 0.810532 0.003189 N\n",
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"volume": 281.3474776903525,
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"formula_full": "Al2 C6 N6",
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"spacegroup": 113
},
{
"id": "mp-1229258",
"created_at": "2022-09-04T14:39:17.505883Z",
"structure_string": "Al2 C8 N2 Cl4\n1.0\n9.901142 0.000000 0.000000\n0.000000 5.770230 0.000000\n0.000000 0.481836 8.288779\nAl C N Cl\n2 8 2 4\ndirect\n0.224877 0.843471 0.226584 Al\n0.724877 0.156529 0.773416 Al\n0.280504 0.713931 0.023369 C\n0.780504 0.286069 0.976631 C\n0.789868 0.331799 0.123658 C\n0.289868 0.668201 0.876342 C\n0.288954 0.645111 0.581683 C\n0.788954 0.354889 0.418317 C\n0.277543 0.673805 0.429450 C\n0.777543 0.326195 0.570550 C\n0.295064 0.631281 0.731046 N\n0.795064 0.368719 0.268954 N\n0.313455 0.180150 0.245467 Cl\n0.813455 0.819850 0.754533 Cl\n0.508636 0.150702 0.784115 Cl\n0.008636 0.849298 0.215885 Cl\n",
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"elements": [
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"formula_full": "Al2 C8 N2 Cl4",
"formula_reduced": "AlC4NCl2",
"formula_anonymous": "ABC2D4",
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"spacegroup": 4
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{
"id": "mp-5928",
"created_at": "2022-09-04T14:41:05.594973Z",
"structure_string": "Al2 Cd1 S4\n1.0\n-2.819748 2.819748 5.127764\n2.819748 -2.819748 5.127764\n2.819748 2.819748 -5.127764\nAl Cd S\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Cd\n0.101664 0.646377 0.016321 S\n0.630056 0.085343 0.983679 S\n0.353623 0.369944 0.455287 S\n0.914657 0.898336 0.544713 S\n",
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"formula_full": "Al2 Cd1 S4",
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"formula_anonymous": "AB2C4",
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{
"id": "mp-3159",
"created_at": "2022-09-04T14:40:15.555346Z",
"structure_string": "Al2 Cd1 Se4\n1.0\n-2.939618 2.939618 5.441572\n2.939618 -2.939618 5.441572\n2.939618 2.939618 -5.441572\nAl Cd Se\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Cd\n0.132208 0.592988 0.999040 Se\n0.593947 0.133167 0.000960 Se\n0.407012 0.406053 0.539220 Se\n0.866833 0.867792 0.460780 Se\n",
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"density": 4.257187857187697,
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"formula_full": "Al2 Cd1 Se4",
"formula_reduced": "Al2CdSe4",
"formula_anonymous": "AB2C4",
"energy": -29.96322655,
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"updated_at": "2021-11-28T01:34:55.352000Z",
"spacegroup": 82
},
{
"id": "mp-7909",
"created_at": "2022-09-04T14:44:10.354582Z",
"structure_string": "Al2 Cd1 Te4\n1.0\n-3.145211 3.145211 5.978256\n3.145211 -3.145211 5.978256\n3.145211 3.145211 -5.978256\nAl Cd Te\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Cd\n0.410134 0.880163 0.015454 Te\n0.119837 0.135291 0.529971 Te\n0.605320 0.589866 0.470029 Te\n0.864709 0.394680 0.984546 Te\n",
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"formula_full": "Al2 Cd1 Te4",
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"spacegroup": 82
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{
"id": "mp-1102961",
"created_at": "2022-09-04T14:43:50.371902Z",
"structure_string": "Al2 Cd2 Cl8\n1.0\n6.754317 0.000000 0.000000\n-3.346979 -5.876512 0.000000\n-2.341194 0.048684 -9.459789\nAl Cd Cl\n2 2 8\ndirect\n0.584092 0.833006 0.262555 Al\n0.415908 0.166994 0.737445 Al\n0.045412 0.492945 0.640815 Cd\n0.954588 0.507055 0.359185 Cd\n0.405669 0.848389 0.816768 Cl\n0.594331 0.151611 0.183232 Cl\n0.167217 0.208353 0.822204 Cl\n0.832783 0.791647 0.177796 Cl\n0.663913 0.831676 0.485893 Cl\n0.336087 0.168324 0.514107 Cl\n0.762767 0.445159 0.818946 Cl\n0.237233 0.554841 0.181054 Cl\n",
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"volume": 375.4762886007415,
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"formula_full": "Al2 Cd2 Cl8",
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"formula_anonymous": "ABC4",
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"spacegroup": 2
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{
"id": "mp-27863",
"created_at": "2022-09-04T14:45:26.052270Z",
"structure_string": "Al2 Cl2 O2\n1.0\n3.169900 0.000000 0.000000\n0.000000 3.660756 0.000000\n0.000000 0.000000 8.495486\nAl Cl O\n2 2 2\ndirect\n0.500000 0.000000 0.902064 Al\n0.000000 0.500000 0.097936 Al\n0.000000 0.000000 0.703682 Cl\n0.500000 0.500000 0.296318 Cl\n0.500000 0.500000 0.954319 O\n0.000000 0.000000 0.045681 O\n",
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"formula_full": "Al2 Cl2 O2",
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{
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"formula_full": "Al2 Cl6",
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{
"id": "mp-1188939",
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"structure_string": "Al2 Cl6 O12\n1.0\n4.364271 -5.611431 0.000000\n4.364271 5.611431 0.000000\n-2.850715 0.000000 6.512177\nAl Cl O\n2 6 12\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.250000 0.048035 0.451965 Cl\n0.451965 0.250000 0.048035 Cl\n0.048035 0.451965 0.250000 Cl\n0.750000 0.951965 0.548035 Cl\n0.548035 0.750000 0.951965 Cl\n0.951965 0.548035 0.750000 Cl\n0.455231 0.214691 0.467361 O\n0.467361 0.455231 0.214691 O\n0.214691 0.467361 0.455231 O\n0.544769 0.785309 0.532639 O\n0.532639 0.544769 0.785309 O\n0.785309 0.532639 0.544769 O\n0.714691 0.955231 0.967361 O\n0.955231 0.967361 0.714691 O\n0.967361 0.714691 0.955231 O\n0.285309 0.044769 0.032639 O\n0.044769 0.032639 0.285309 O\n0.032639 0.285309 0.044769 O\n",
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"spacegroup": 167
},
{
"id": "mp-1183009",
"created_at": "2022-09-04T14:47:16.714310Z",
"structure_string": "Al2 Cl6 O12\n1.0\n9.417427 5.537127 3.695114\n-3.595016 3.019789 3.087241\n-3.974220 -8.009744 4.134408\nAl Cl O\n2 6 12\ndirect\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.537260 0.826559 0.223329 Cl\n0.137139 0.250000 0.274278 Cl\n0.686069 0.673441 0.223329 Cl\n0.462740 0.173441 0.776671 Cl\n0.862861 0.750000 0.725722 Cl\n0.313931 0.326559 0.776671 Cl\n0.629379 0.699216 0.815364 O\n0.878062 0.233425 0.943779 O\n0.929378 0.277085 0.307230 O\n0.370621 0.300784 0.184636 O\n0.121938 0.766575 0.056221 O\n0.070622 0.722915 0.692770 O\n0.934283 0.733425 0.056221 O\n0.622147 0.777085 0.692770 O\n0.814016 0.199216 0.184636 O\n0.065717 0.266575 0.943779 O\n0.377853 0.222915 0.307230 O\n0.185984 0.800784 0.815364 O\n",
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"formula_full": "Al2 Cl6 O12",
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{
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"structure_string": "Al2 Co1 Ir1\n1.0\n0.000000 2.952122 2.952122\n2.952122 0.000000 2.952122\n2.952122 2.952122 0.000000\nAl Co Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Ir\n",
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]
}