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{
"id": "mp-1016680",
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"structure_string": "Mg12 Nb2 Ga2\n1.0\n4.968521 0.000000 0.000000\n0.000000 5.951379 0.000000\n0.000000 0.000000 10.994739\nMg Nb Ga\n12 2 2\ndirect\n0.500000 0.249055 0.421803 Mg\n0.500000 0.750945 0.421803 Mg\n0.000000 0.757770 0.082754 Mg\n0.000000 0.242230 0.082754 Mg\n0.000000 0.000000 0.324948 Mg\n0.000000 0.500000 0.324930 Mg\n0.500000 0.749055 0.921803 Mg\n0.500000 0.250945 0.921803 Mg\n0.000000 0.257770 0.582754 Mg\n0.000000 0.742230 0.582754 Mg\n0.000000 0.500000 0.824948 Mg\n0.000000 0.000000 0.824930 Mg\n0.500000 0.000000 0.173064 Nb\n0.500000 0.500000 0.673064 Nb\n0.500000 0.500000 0.167940 Ga\n0.500000 0.000000 0.667940 Ga\n",
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{
"id": "mp-1016677",
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"structure_string": "Mg12 Cr2 C2\n1.0\n3.111152 0.000000 0.000000\n0.000000 9.703971 0.000000\n0.000000 0.000000 10.344159\nMg Cr C\n12 2 2\ndirect\n0.000000 0.660099 0.120908 Mg\n0.000000 0.339901 0.120908 Mg\n0.000000 0.500000 0.846975 Mg\n0.500000 0.767546 0.877346 Mg\n0.500000 0.232454 0.877346 Mg\n0.500000 0.500000 0.584231 Mg\n0.000000 0.160099 0.620908 Mg\n0.000000 0.839901 0.620908 Mg\n0.000000 0.000000 0.346975 Mg\n0.500000 0.267546 0.377346 Mg\n0.500000 0.732454 0.377346 Mg\n0.500000 0.000000 0.084231 Mg\n0.000000 0.500000 0.338958 Cr\n0.000000 0.000000 0.838958 Cr\n0.500000 0.500000 0.233328 C\n0.500000 0.000000 0.733328 C\n",
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{
"id": "mp-1016669",
"created_at": "2022-09-04T14:39:34.576853Z",
"structure_string": "Mg12 B2 Mo2\n1.0\n4.755033 0.000000 0.000000\n0.000000 5.599418 0.000000\n0.000000 0.000000 10.778765\nMg B Mo\n12 2 2\ndirect\n0.500000 0.249103 0.427503 Mg\n0.500000 0.750897 0.427503 Mg\n0.000000 0.755400 0.082171 Mg\n0.000000 0.244600 0.082171 Mg\n0.000000 0.000000 0.323976 Mg\n0.000000 0.500000 0.311064 Mg\n0.500000 0.749103 0.927503 Mg\n0.500000 0.250897 0.927503 Mg\n0.000000 0.255400 0.582171 Mg\n0.000000 0.744600 0.582171 Mg\n0.000000 0.500000 0.823976 Mg\n0.000000 0.000000 0.811064 Mg\n0.500000 0.500000 0.166220 B\n0.500000 0.000000 0.666220 B\n0.500000 0.000000 0.179386 Mo\n0.500000 0.500000 0.679386 Mo\n",
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{
"id": "mp-1016666",
"created_at": "2022-09-04T14:45:14.718525Z",
"structure_string": "Mg12 Mo2 C2\n1.0\n3.159675 0.000000 0.000000\n0.000000 9.932005 0.000000\n0.000000 0.000000 10.786626\nMg Mo C\n12 2 2\ndirect\n0.000000 0.691538 0.091362 Mg\n0.000000 0.308462 0.091362 Mg\n0.000000 0.500000 0.859364 Mg\n0.500000 0.765301 0.844284 Mg\n0.500000 0.234699 0.844284 Mg\n0.500000 0.500000 0.593734 Mg\n0.000000 0.191538 0.591362 Mg\n0.000000 0.808462 0.591362 Mg\n0.000000 0.000000 0.359364 Mg\n0.500000 0.265301 0.344284 Mg\n0.500000 0.734699 0.344284 Mg\n0.500000 0.000000 0.093734 Mg\n0.000000 0.500000 0.283995 Mo\n0.000000 0.000000 0.783995 Mo\n0.500000 0.500000 0.391615 C\n0.500000 0.000000 0.891615 C\n",
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"density": 2.4898473383099273,
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"formula_full": "Mg12 Mo2 C2",
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{
"id": "mp-1016662",
"created_at": "2022-09-04T14:44:29.592442Z",
"structure_string": "Mg12 Cr2 B2\n1.0\n3.319760 0.000000 0.000000\n0.000000 9.317132 0.000000\n0.000000 0.000000 10.203902\nMg Cr B\n12 2 2\ndirect\n0.000000 0.671079 0.119919 Mg\n0.000000 0.328921 0.119919 Mg\n0.000000 0.500000 0.843644 Mg\n0.500000 0.763758 0.871651 Mg\n0.500000 0.236242 0.871651 Mg\n0.500000 0.500000 0.590897 Mg\n0.000000 0.171079 0.619919 Mg\n0.000000 0.828921 0.619919 Mg\n0.000000 0.000000 0.343644 Mg\n0.500000 0.263758 0.371651 Mg\n0.500000 0.736242 0.371651 Mg\n0.500000 0.000000 0.090897 Mg\n0.000000 0.500000 0.348105 Cr\n0.000000 0.000000 0.848105 Cr\n0.500000 0.500000 0.234212 B\n0.500000 0.000000 0.734212 B\n",
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"formula_full": "Mg12 Cr2 B2",
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{
"id": "mp-1016661",
"created_at": "2022-09-04T14:42:16.690239Z",
"structure_string": "Mg12 Ga2 Mo2\n1.0\n4.933676 0.000000 0.000000\n0.000000 5.871957 0.000000\n0.000000 0.000000 10.844190\nMg Ga Mo\n12 2 2\ndirect\n0.500000 0.248439 0.421387 Mg\n0.500000 0.751561 0.421387 Mg\n0.000000 0.760110 0.084280 Mg\n0.000000 0.239890 0.084280 Mg\n0.000000 0.000000 0.321031 Mg\n0.000000 0.500000 0.325371 Mg\n0.500000 0.748439 0.921387 Mg\n0.500000 0.251561 0.921387 Mg\n0.000000 0.260110 0.584280 Mg\n0.000000 0.739890 0.584280 Mg\n0.000000 0.500000 0.821031 Mg\n0.000000 0.000000 0.825371 Mg\n0.500000 0.500000 0.168648 Ga\n0.500000 0.000000 0.668648 Ga\n0.500000 0.000000 0.173612 Mo\n0.500000 0.500000 0.673612 Mo\n",
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"spacegroup": 38
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{
"id": "mp-1016660",
"created_at": "2022-09-04T14:41:12.565107Z",
"structure_string": "Hf2 Mg12 Mo2\n1.0\n4.901568 0.000000 0.000000\n0.000000 6.107805 0.000000\n0.000000 0.000000 11.146274\nHf Mg Mo\n2 12 2\ndirect\n0.500000 0.500000 0.197560 Hf\n0.500000 0.000000 0.697560 Hf\n0.000000 0.746043 0.074561 Mg\n0.000000 0.253957 0.074561 Mg\n0.000000 0.000000 0.327028 Mg\n0.500000 0.257090 0.427652 Mg\n0.500000 0.742910 0.427652 Mg\n0.500000 0.000000 0.169241 Mg\n0.000000 0.246043 0.574561 Mg\n0.000000 0.753957 0.574561 Mg\n0.000000 0.500000 0.827028 Mg\n0.500000 0.757090 0.927652 Mg\n0.500000 0.242910 0.927652 Mg\n0.500000 0.500000 0.669241 Mg\n0.000000 0.500000 0.301743 Mo\n0.000000 0.000000 0.801743 Mo\n",
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{
"id": "mp-1016659",
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"structure_string": "Ba1 Mg6 C1\n1.0\n2.878544 -10.212748 0.000000\n2.878544 10.212748 0.000000\n0.000000 0.000000 3.672509\nBa Mg C\n1 6 1\ndirect\n0.787029 0.212971 0.500000 Ba\n0.295049 0.208088 0.500000 Mg\n0.791912 0.704951 0.500000 Mg\n0.200324 0.338541 0.000000 Mg\n0.661459 0.799676 0.000000 Mg\n0.640110 0.359890 0.000000 Mg\n0.168737 0.831263 0.000000 Mg\n0.455388 0.544612 0.500000 C\n",
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{
"id": "mp-1016658",
"created_at": "2022-09-04T14:42:10.832153Z",
"structure_string": "Ba2 Mg12 C2\n1.0\n3.466767 0.000000 0.000000\n0.000000 8.144342 0.000000\n0.000000 0.000000 13.896267\nBa Mg C\n2 12 2\ndirect\n0.000000 0.500000 0.348280 Ba\n0.000000 0.000000 0.848280 Ba\n0.000000 0.671446 0.127742 Mg\n0.000000 0.328554 0.127742 Mg\n0.000000 0.500000 0.784666 Mg\n0.500000 0.670442 0.962258 Mg\n0.500000 0.329558 0.962258 Mg\n0.500000 0.500000 0.585347 Mg\n0.000000 0.171446 0.627742 Mg\n0.000000 0.828554 0.627742 Mg\n0.000000 0.000000 0.284666 Mg\n0.500000 0.170442 0.462258 Mg\n0.500000 0.829558 0.462258 Mg\n0.500000 0.000000 0.085347 Mg\n0.500000 0.500000 0.101707 C\n0.500000 0.000000 0.601707 C\n",
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{
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"structure_string": "Hf2 Mg12 Mo2\n1.0\n5.044779 0.000000 0.000000\n0.000000 5.815422 0.000000\n0.000000 0.000000 11.254851\nHf Mg Mo\n2 12 2\ndirect\n0.500000 0.500000 0.172104 Hf\n0.500000 0.000000 0.672104 Hf\n0.500000 0.250733 0.422703 Mg\n0.500000 0.749267 0.422703 Mg\n0.000000 0.758611 0.085878 Mg\n0.000000 0.241389 0.085878 Mg\n0.000000 0.000000 0.313961 Mg\n0.000000 0.500000 0.325567 Mg\n0.500000 0.750733 0.922703 Mg\n0.500000 0.249267 0.922703 Mg\n0.000000 0.258611 0.585878 Mg\n0.000000 0.741389 0.585878 Mg\n0.000000 0.500000 0.813961 Mg\n0.000000 0.000000 0.825567 Mg\n0.500000 0.000000 0.171202 Mo\n0.500000 0.500000 0.671202 Mo\n",
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{
"id": "mp-1016654",
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"structure_string": "Mg12 Mo2 W2\n1.0\n4.742599 0.000000 0.000000\n0.000000 5.956182 0.000000\n0.000000 0.000000 10.879784\nMg Mo W\n12 2 2\ndirect\n0.000000 0.740694 0.076419 Mg\n0.000000 0.259306 0.076419 Mg\n0.000000 0.000000 0.330362 Mg\n0.500000 0.258352 0.424341 Mg\n0.500000 0.741648 0.424341 Mg\n0.500000 0.000000 0.169477 Mg\n0.000000 0.240694 0.576419 Mg\n0.000000 0.759306 0.576419 Mg\n0.000000 0.500000 0.830362 Mg\n0.500000 0.758352 0.924341 Mg\n0.500000 0.241648 0.924341 Mg\n0.500000 0.500000 0.669477 Mg\n0.000000 0.500000 0.309597 Mo\n0.000000 0.000000 0.809597 Mo\n0.500000 0.500000 0.189042 W\n0.500000 0.000000 0.689042 W\n",
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{
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"structure_string": "Mg12 Cr2 W2\n1.0\n4.926162 0.000000 0.000000\n0.000000 5.860442 0.000000\n0.000000 0.000000 10.791782\nMg Cr W\n12 2 2\ndirect\n0.500000 0.250290 0.421128 Mg\n0.500000 0.749710 0.421128 Mg\n0.000000 0.743424 0.086146 Mg\n0.000000 0.256576 0.086146 Mg\n0.000000 0.000000 0.322244 Mg\n0.000000 0.500000 0.321708 Mg\n0.500000 0.750290 0.921128 Mg\n0.500000 0.249710 0.921128 Mg\n0.000000 0.243424 0.586146 Mg\n0.000000 0.756576 0.586146 Mg\n0.000000 0.500000 0.822244 Mg\n0.000000 0.000000 0.821708 Mg\n0.500000 0.000000 0.168563 Cr\n0.500000 0.500000 0.668563 Cr\n0.500000 0.500000 0.172934 W\n0.500000 0.000000 0.672934 W\n",
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],
"chemical_system": "Cr-Mg-W",
"density": 4.068463785532476,
"density_atomic": 0.05135559401666743,
"volume": 311.5532067413573,
"volume_molar": 11.726357907661466,
"formula_full": "Mg12 Cr2 W2",
"formula_reduced": "Mg6CrW",
"formula_anonymous": "ABC6",
"energy": -58.03214006,
"energy_per_atom": -3.62700875375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.03214006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.551194,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.313000Z",
"spacegroup": 38
}
]
}