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{
"id": "mp-1225775",
"created_at": "2022-09-04T14:48:20.026934Z",
"structure_string": "Er2 Fe17 C2\n1.0\n4.265156 4.833981 0.000000\n-4.265156 4.833981 0.000000\n0.000000 0.978186 6.411279\nEr Fe C\n2 17 2\ndirect\n0.344143 0.344143 0.336693 Er\n0.655857 0.655857 0.663307 Er\n0.096086 0.096086 0.096561 Fe\n0.903914 0.903914 0.903439 Fe\n0.707909 0.292091 0.000000 Fe\n0.286015 0.999959 0.714685 Fe\n0.000041 0.713985 0.285315 Fe\n0.713985 0.000041 0.285315 Fe\n0.999959 0.286015 0.714685 Fe\n0.292091 0.707909 0.000000 Fe\n0.655488 0.655488 0.149033 Fe\n0.654850 0.149175 0.657369 Fe\n0.149174 0.654850 0.657369 Fe\n0.344512 0.344512 0.850967 Fe\n0.345150 0.850826 0.342631 Fe\n0.850826 0.345150 0.342631 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
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"volume": 264.37143693986445,
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"formula_full": "Er2 Fe17 C2",
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{
"id": "mp-1226639",
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"structure_string": "Ce1 Dy1 Fe4\n1.0\n0.000000 3.643874 3.643874\n3.643874 0.000000 3.643874\n3.643874 3.643874 0.000000\nCe Dy Fe\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Dy\n0.624660 0.624660 0.126021 Fe\n0.624660 0.126021 0.624660 Fe\n0.126021 0.624660 0.624660 Fe\n0.624660 0.624660 0.624660 Fe\n",
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"elements": [
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"formula_full": "Ce1 Dy1 Fe4",
"formula_reduced": "CeDyFe4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:38:57.597000Z",
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{
"id": "mp-770545",
"created_at": "2022-09-04T14:48:20.034612Z",
"structure_string": "Li4 Al4 Cr4 O16\n1.0\n2.881779 0.000000 0.000000\n0.000000 9.299383 0.000000\n0.000000 0.000000 10.214756\nLi Al Cr O\n4 4 4 16\ndirect\n0.250000 0.100201 0.618594 Li\n0.750000 0.399799 0.118594 Li\n0.250000 0.600201 0.881406 Li\n0.750000 0.899799 0.381406 Li\n0.250000 0.008186 0.123899 Al\n0.750000 0.491814 0.623899 Al\n0.250000 0.508186 0.376101 Al\n0.750000 0.991814 0.876101 Al\n0.750000 0.230166 0.342331 Cr\n0.250000 0.269834 0.842331 Cr\n0.750000 0.730166 0.157669 Cr\n0.250000 0.769834 0.657669 Cr\n0.250000 0.101294 0.957961 O\n0.250000 0.137646 0.429432 O\n0.750000 0.106194 0.199215 O\n0.750000 0.147137 0.753624 O\n0.250000 0.352863 0.253624 O\n0.250000 0.393806 0.699215 O\n0.750000 0.362354 0.929432 O\n0.750000 0.398706 0.457961 O\n0.250000 0.601294 0.542039 O\n0.250000 0.637646 0.070568 O\n0.750000 0.606194 0.300785 O\n0.750000 0.647137 0.746376 O\n0.250000 0.852863 0.246376 O\n0.250000 0.893806 0.800785 O\n0.750000 0.862354 0.570568 O\n0.750000 0.898706 0.042039 O\n",
"nsites": 28,
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"elements": [
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"Cr",
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"chemical_system": "Al-Cr-Li-O",
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"density_atomic": 0.10228577198090519,
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"volume_molar": 5.887564461188424,
"formula_full": "Li4 Al4 Cr4 O16",
"formula_reduced": "LiAlCrO4",
"formula_anonymous": "ABCD4",
"energy": -213.02937608,
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"updated_at": "2021-11-28T01:38:57.790000Z",
"spacegroup": 62
},
{
"id": "mp-1222551",
"created_at": "2022-09-04T14:48:20.051791Z",
"structure_string": "Li3 Nd1 Ga8\n1.0\n-2.172811 -3.763420 0.000000\n-4.339662 -0.003441 0.000000\n0.000000 0.000000 -13.771421\nLi Nd Ga\n3 1 8\ndirect\n0.999970 0.000000 0.255212 Li\n0.999971 0.000000 0.500000 Li\n0.999970 0.000000 0.744788 Li\n0.999971 0.000000 0.000000 Nd\n0.666651 0.666612 0.145436 Ga\n0.667103 0.665738 0.371132 Ga\n0.667103 0.665738 0.628868 Ga\n0.666651 0.666612 0.854564 Ga\n0.333263 0.333388 0.145436 Ga\n0.332841 0.334262 0.371132 Ga\n0.332841 0.334262 0.628868 Ga\n0.333263 0.333388 0.854564 Ga\n",
"nsites": 12,
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"elements": [
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"density": 5.339224658685878,
"density_atomic": 0.05337805675317677,
"volume": 224.811481157673,
"volume_molar": 11.28205319996329,
"formula_full": "Li3 Nd1 Ga8",
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"energy": -38.95891874,
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"updated_at": "2021-11-28T01:38:59.481000Z",
"spacegroup": 191
},
{
"id": "mp-1186185",
"created_at": "2022-09-04T14:48:20.056756Z",
"structure_string": "Na1 Tl2 In1\n1.0\n0.000000 3.824582 3.824582\n3.824582 0.000000 3.824582\n3.824582 3.824582 0.000000\nNa Tl In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
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"density": 8.11178504773262,
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"volume": 111.88759165226972,
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"formula_full": "Na1 Tl2 In1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:39:09.947000Z",
"spacegroup": 225
},
{
"id": "mp-14785",
"created_at": "2022-09-04T14:48:20.161368Z",
"structure_string": "Ba1 Cu8 P4\n1.0\n-5.100883 5.100883 1.932533\n5.100883 -5.100883 1.932533\n5.100883 5.100883 -1.932533\nBa Cu P\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.770965 0.338605 0.109570 Cu\n0.338605 0.229035 0.567640 Cu\n0.013642 0.365630 0.379272 Cu\n0.986358 0.634370 0.620728 Cu\n0.634370 0.013642 0.648013 Cu\n0.661395 0.770965 0.432360 Cu\n0.365630 0.986358 0.351987 Cu\n0.229035 0.661395 0.890430 Cu\n0.575151 0.233644 0.808795 P\n0.424849 0.766356 0.191205 P\n0.766356 0.575151 0.341507 P\n0.233644 0.424849 0.658493 P\n",
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"density": 6.353761461457205,
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"volume": 201.13036155397006,
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"formula_full": "Ba1 Cu8 P4",
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"formula_anonymous": "AB4C8",
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"updated_at": "2021-11-28T01:38:44.798000Z",
"spacegroup": 87
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{
"id": "mp-631314",
"created_at": "2022-09-04T14:48:20.442762Z",
"structure_string": "K1 Ta1 Pt1\n1.0\n0.000000 3.238325 3.238325\n3.238325 0.000000 3.238325\n3.238325 3.238325 0.000000\nK Ta Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 Ta\n0.500000 0.500000 0.500000 Pt\n",
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"volume": 67.91900165195116,
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"formula_full": "K1 Ta1 Pt1",
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]
}