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{
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{
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{
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"structure_string": "Cr1 Ga7 P8\n1.0\n5.485939 0.000000 0.000000\n0.000000 5.485939 0.000000\n0.000000 0.000000 10.989392\nCr Ga P\n1 7 8\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.750274 Ga\n0.000000 0.500000 0.249726 Ga\n0.500000 0.000000 0.249726 Ga\n0.000000 0.500000 0.750274 Ga\n0.752900 0.247100 0.876144 P\n0.247100 0.752900 0.876144 P\n0.752900 0.752900 0.123856 P\n0.247100 0.247100 0.123856 P\n0.750098 0.249902 0.375158 P\n0.249902 0.750098 0.375158 P\n0.750098 0.750098 0.624842 P\n0.249902 0.249902 0.624842 P\n",
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{
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"formula_full": "Y2 Co6 Se4 Cl2 O16",
"formula_reduced": "YCo3Se2ClO8",
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"spacegroup": 59
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{
"id": "mp-1104854",
"created_at": "2022-09-04T14:48:23.940428Z",
"structure_string": "Ni6 Pb4 S4\n1.0\n-4.023483 4.023483 4.023483\n4.023483 -4.023483 4.023483\n4.023483 4.023483 -4.023483\nNi Pb S\n6 4 4\ndirect\n0.500018 0.750000 0.250018 Ni\n0.250000 0.249982 0.999982 Ni\n0.250018 0.500018 0.750000 Ni\n0.999982 0.250000 0.249982 Ni\n0.750000 0.250018 0.500018 Ni\n0.249982 0.999982 0.250000 Ni\n0.988693 0.500000 0.000000 Pb\n0.000000 0.988693 0.500000 Pb\n0.500000 0.000000 0.988693 Pb\n0.511307 0.511307 0.511307 Pb\n0.533573 0.500000 0.000000 S\n0.000000 0.533573 0.500000 S\n0.500000 0.000000 0.533573 S\n0.966427 0.966427 0.966427 S\n",
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{
"id": "mp-30835",
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"structure_string": "Ta1 Pd2\n1.0\n-1.455178 1.934368 4.255649\n1.455178 -1.934368 4.255649\n1.455178 1.934368 -4.255649\nTa Pd\n1 2\ndirect\n0.000000 0.000000 0.000000 Ta\n0.335320 0.335320 0.000000 Pd\n0.664680 0.664680 0.000000 Pd\n",
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{
"id": "mp-1104385",
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"structure_string": "Mn2 Mo2 N1 O10\n1.0\n2.972084 4.969479 0.000000\n-2.972084 4.969479 0.000000\n0.000000 3.588947 7.649533\nMn Mo N O\n2 2 1 10\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.573206 0.573206 0.240392 Mo\n0.426794 0.426794 0.759608 Mo\n0.000000 0.000000 0.000000 N\n0.194948 0.194948 0.409056 O\n0.805052 0.805052 0.590944 O\n0.210761 0.693532 0.295625 O\n0.693532 0.210761 0.295625 O\n0.789239 0.306468 0.704375 O\n0.306468 0.789239 0.704375 O\n0.684717 0.684717 0.019414 O\n0.315283 0.315283 0.980586 O\n0.681560 0.681560 0.382436 O\n0.318440 0.318440 0.617564 O\n",
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{
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{
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"structure_string": "Tb4 Ga12 Pd1\n1.0\n-4.331916 4.331916 4.331916\n4.331916 -4.331916 4.331916\n4.331916 4.331916 -4.331916\nTb Ga Pd\n4 12 1\ndirect\n0.500000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.500000 0.500000 0.500000 Tb\n0.000000 0.500000 0.000000 Tb\n0.296086 0.000000 0.296086 Ga\n0.500000 0.250000 0.750000 Ga\n0.000000 0.703914 0.703914 Ga\n0.703914 0.000000 0.703914 Ga\n0.750000 0.500000 0.250000 Ga\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ga\n0.703914 0.703914 0.000000 Ga\n0.250000 0.500000 0.750000 Ga\n0.500000 0.750000 0.250000 Ga\n0.296086 0.296086 0.000000 Ga\n0.000000 0.296086 0.296086 Ga\n0.000000 0.000000 0.000000 Pd\n",
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{
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"structure_string": "Li15 Ti11 Nb5 O42\n1.0\n2.568965 -4.449578 0.000000\n2.568965 4.449578 0.000000\n0.000000 0.000000 33.169184\nLi Ti Nb O\n15 11 5 42\ndirect\n0.000000 0.000000 0.199006 Li\n0.666667 0.333333 0.053784 Li\n0.666667 0.333333 0.260851 Li\n0.666667 0.333333 0.446127 Li\n0.666667 0.333333 0.553488 Li\n0.666667 0.333333 0.719544 Li\n0.666667 0.333333 0.780455 Li\n0.666667 0.333333 0.946457 Li\n0.000000 0.000000 0.871286 Li\n0.000000 0.000000 0.372391 Li\n0.000000 0.000000 0.698565 Li\n0.333333 0.666667 0.303061 Li\n0.333333 0.666667 0.801417 Li\n0.333333 0.666667 0.628682 Li\n0.333333 0.666667 0.126897 Li\n0.000000 0.000000 0.080654 Ti\n0.000000 0.000000 0.989936 Ti\n0.000000 0.000000 0.489870 Ti\n0.000000 0.000000 0.580349 Ti\n0.000000 0.000000 0.286080 Ti\n0.000000 0.000000 0.783136 Ti\n0.333333 0.666667 0.716938 Ti\n0.333333 0.666667 0.510080 Ti\n0.333333 0.666667 0.419256 Ti\n0.333333 0.666667 0.010153 Ti\n0.333333 0.666667 0.919737 Ti\n0.666667 0.333333 0.145546 Nb\n0.666667 0.333333 0.354206 Nb\n0.666667 0.333333 0.643932 Nb\n0.666667 0.333333 0.856078 Nb\n0.333333 0.666667 0.216618 Nb\n0.670982 0.958108 0.250396 O\n0.703075 0.040403 0.107349 O\n0.715471 0.047781 0.819999 O\n0.688406 0.966028 0.534437 O\n0.666557 0.695859 0.749989 O\n0.962880 0.298726 0.607103 O\n0.959671 0.288174 0.320175 O\n0.688448 0.722521 0.034490 O\n0.701274 0.664154 0.607103 O\n0.711826 0.671497 0.320175 O\n0.034073 0.311552 0.034490 O\n0.277622 0.311594 0.534437 O\n0.952219 0.667691 0.819999 O\n0.959597 0.662672 0.107349 O\n0.033972 0.722378 0.534437 O\n0.332309 0.284529 0.819999 O\n0.337328 0.296925 0.107349 O\n0.041892 0.712875 0.250396 O\n0.996522 0.626484 0.392240 O\n0.000953 0.618947 0.680001 O\n0.055652 0.700492 0.965542 O\n0.277479 0.965927 0.034490 O\n0.328503 0.040329 0.320175 O\n0.335846 0.037120 0.607103 O\n0.304141 0.970697 0.749989 O\n0.997464 0.368024 0.892922 O\n0.005895 0.372186 0.178474 O\n0.299267 0.944096 0.465420 O\n0.370560 0.002536 0.892922 O\n0.029303 0.333443 0.749989 O\n0.366291 0.994105 0.178474 O\n0.055904 0.355171 0.465420 O\n0.299508 0.355160 0.965542 O\n0.617994 0.999047 0.680001 O\n0.287125 0.329018 0.250396 O\n0.629961 0.003478 0.392240 O\n0.644840 0.944348 0.965542 O\n0.381053 0.382006 0.680001 O\n0.373516 0.370039 0.392240 O\n0.644829 0.700733 0.465420 O\n0.627814 0.633709 0.178474 O\n0.631976 0.629440 0.892922 O\n",
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"volume": 758.3012900545623,
"volume_molar": 6.255612475613922,
"formula_full": "Li15 Ti11 Nb5 O42",
"formula_reduced": "Li15Ti11Nb5O42",
"formula_anonymous": "A5B11C15D42",
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"energy_uncorrected": -568.53083011,
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"updated_at": "2021-11-28T01:39:03.982000Z",
"spacegroup": 143
},
{
"id": "mp-1206977",
"created_at": "2022-09-04T14:48:23.936338Z",
"structure_string": "Gd1 Ni1 As1\n1.0\n2.043361 -3.539206 0.000000\n2.043361 3.539206 0.000000\n0.000000 0.000000 3.898089\nGd Ni As\n1 1 1\ndirect\n0.333333 0.666667 0.500000 Gd\n0.666667 0.333333 0.000000 Ni\n0.000000 0.000000 0.000000 As\n",
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"elements": [
"Gd",
"Ni",
"As"
],
"chemical_system": "As-Gd-Ni",
"density": 8.5665878911548,
"density_atomic": 0.05320942512637192,
"volume": 56.38098876045036,
"volume_molar": 11.317808350113665,
"formula_full": "Gd1 Ni1 As1",
"formula_reduced": "GdNiAs",
"formula_anonymous": "ABC",
"energy": -27.681139970000004,
"energy_per_atom": -9.227046656666667,
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"energy_uncorrected": -27.681139970000004,
"band_gap": 0.0,
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"total_magnetization": 7.1578797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:33.922000Z",
"spacegroup": 187
}
]
}