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{
"id": "mp-1173113",
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"structure_string": "Tb10 Yb1 Se16\n1.0\n8.732198 0.000000 0.000000\n0.000000 8.732198 0.000000\n0.000000 0.000000 8.737038\nTb Yb Se\n10 1 16\ndirect\n0.250615 0.623854 0.367815 Tb\n0.000000 0.500000 0.752641 Tb\n0.376146 0.250615 0.632185 Tb\n0.749385 0.376146 0.367815 Tb\n0.130473 0.259512 0.122021 Tb\n0.740488 0.130473 0.877979 Tb\n0.500000 0.000000 0.247359 Tb\n0.869527 0.740488 0.122021 Tb\n0.259512 0.869527 0.877979 Tb\n0.623854 0.749385 0.632185 Tb\n0.000000 0.000000 0.500000 Yb\n0.572469 0.683288 0.313076 Se\n0.174810 0.579120 0.048097 Se\n0.927696 0.676525 0.445694 Se\n0.072304 0.323475 0.445694 Se\n0.427531 0.316712 0.313076 Se\n0.316712 0.572469 0.686924 Se\n0.825190 0.420880 0.048097 Se\n0.069521 0.178286 0.806134 Se\n0.683288 0.427531 0.686924 Se\n0.676525 0.072304 0.554306 Se\n0.420880 0.174810 0.951903 Se\n0.579120 0.825190 0.951903 Se\n0.930479 0.821714 0.806134 Se\n0.821714 0.069521 0.193866 Se\n0.323475 0.927696 0.554306 Se\n0.178286 0.930479 0.193866 Se\n",
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{
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"structure_string": "Cr1 Co1 Pt2\n1.0\n8.735420 -1.350033 0.000000\n8.735420 1.350033 0.000000\n8.526776 0.000000 2.328999\nCr Co Pt\n1 1 2\ndirect\n0.745417 0.745417 0.745417 Cr\n0.005712 0.005712 0.005712 Co\n0.493291 0.493291 0.493291 Pt\n0.255580 0.255580 0.255580 Pt\n",
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"spacegroup": 160
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{
"id": "mp-760920",
"created_at": "2022-09-04T14:40:44.289227Z",
"structure_string": "Li12 Co4 O8 F4\n1.0\n-0.000001 0.000004 3.648201\n8.541678 -0.000039 -0.000003\n-0.000191 9.734325 0.000014\nLi Co O F\n12 4 8 4\ndirect\n0.500000 0.102681 0.344425 Li\n0.000000 0.397303 0.844481 Li\n0.999999 0.602700 0.155523 Li\n0.499999 0.897304 0.655571 Li\n0.000002 0.161892 0.173319 Li\n0.500003 0.338124 0.673336 Li\n0.499999 0.661879 0.326659 Li\n0.000002 0.838099 0.826686 Li\n0.000000 0.143561 0.576404 Li\n0.500000 0.356495 0.076415 Li\n0.500000 0.643510 0.923588 Li\n0.999999 0.856484 0.423607 Li\n0.999997 0.381959 0.409602 Co\n0.499999 0.881958 0.090381 Co\n0.499998 0.118041 0.909621 Co\n0.000002 0.618030 0.590370 Co\n0.500004 0.101225 0.117389 O\n0.000005 0.398772 0.617384 O\n0.999999 0.601214 0.382598 O\n0.500002 0.898779 0.882612 O\n0.999998 0.172050 0.375727 O\n0.499999 0.327954 0.875741 O\n0.499999 0.672052 0.124254 O\n0.000000 0.827934 0.624282 O\n0.499999 0.117402 0.630945 F\n0.999999 0.382599 0.130935 F\n0.000001 0.617405 0.869085 F\n0.499999 0.882591 0.369059 F\n",
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"formula_full": "Li12 Co4 O8 F4",
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{
"id": "mp-1005895",
"created_at": "2022-09-04T14:40:52.809828Z",
"structure_string": "Sm6 Gd2\n1.0\n3.637167 -6.299758 0.000000\n3.637167 6.299758 0.000000\n0.000000 0.000000 5.884404\nSm Gd\n6 2\ndirect\n0.169265 0.338531 0.250000 Sm\n0.661469 0.830735 0.250000 Sm\n0.169265 0.830735 0.250000 Sm\n0.830735 0.661469 0.750000 Sm\n0.338531 0.169265 0.750000 Sm\n0.830735 0.169265 0.750000 Sm\n0.333333 0.666667 0.750000 Gd\n0.666667 0.333333 0.250000 Gd\n",
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"formula_full": "Sm6 Gd2",
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"updated_at": "2021-11-28T01:35:01.290000Z",
"spacegroup": 194
},
{
"id": "mp-1205977",
"created_at": "2022-09-04T14:40:44.321452Z",
"structure_string": "Ba2 Er1 Re1 O6\n1.0\n0.000000 4.219150 4.219150\n4.219150 0.000000 4.219150\n4.219151 4.219150 0.000000\nBa Er Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Re\n0.763649 0.236351 0.236351 O\n0.236351 0.763649 0.763649 O\n0.236351 0.763649 0.236351 O\n0.763649 0.236351 0.763649 O\n0.236351 0.236351 0.763649 O\n0.763649 0.763649 0.236351 O\n",
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"elements": [
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],
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"density_atomic": 0.06657252900370801,
"volume": 150.2121092536985,
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"formula_full": "Ba2 Er1 Re1 O6",
"formula_reduced": "Ba2ErReO6",
"formula_anonymous": "ABC2D6",
"energy": -81.1454191,
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{
"id": "mp-1221753",
"created_at": "2022-09-04T14:40:44.356109Z",
"structure_string": "Mn1 Cr4 Cd1 Se8\n1.0\n0.000000 5.394299 5.394299\n5.394299 0.000000 5.394299\n5.394299 5.394299 0.000000\nMn Cr Cd Se\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.624378 0.125207 0.125207 Cr\n0.125207 0.624378 0.125207 Cr\n0.125207 0.125207 0.624378 Cr\n0.125207 0.125207 0.125207 Cr\n0.750000 0.750000 0.750000 Cd\n0.328467 0.890511 0.890511 Se\n0.890511 0.328467 0.890511 Se\n0.890511 0.890511 0.328467 Se\n0.890511 0.890511 0.890511 Se\n0.908077 0.363974 0.363974 Se\n0.363974 0.908077 0.363974 Se\n0.363974 0.363974 0.908077 Se\n0.363974 0.363974 0.363974 Se\n",
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],
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"density": 5.32659068272671,
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"volume": 313.9316057148115,
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"formula_full": "Mn1 Cr4 Cd1 Se8",
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"formula_anonymous": "ABC4D8",
"energy": -88.01864085999999,
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{
"id": "mp-1183646",
"created_at": "2022-09-04T14:40:51.417407Z",
"structure_string": "Cd3 Ga1\n1.0\n-2.178548 2.178548 4.700252\n2.178548 -2.178548 4.700252\n2.178548 2.178548 -4.700252\nCd Ga\n3 1\ndirect\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Ga\n",
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"formula_full": "Cd3 Ga1",
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{
"id": "mp-1389926",
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"structure_string": "Cr4 O12\n1.0\n5.258912 0.000000 0.000000\n0.000000 5.000790 0.000000\n0.000000 0.010730 7.128935\nCr O\n4 12\ndirect\n0.052126 0.756103 0.779510 Cr\n0.547122 0.227508 0.720165 Cr\n0.552126 0.243897 0.220490 Cr\n0.047122 0.772492 0.279835 Cr\n0.503004 0.343650 0.001899 O\n0.964281 0.835805 0.498741 O\n0.003004 0.656350 0.998101 O\n0.464281 0.164195 0.501259 O\n0.278900 0.554321 0.298365 O\n0.185257 0.045775 0.206767 O\n0.778900 0.445679 0.701635 O\n0.685257 0.954225 0.793233 O\n0.285140 0.562235 0.705013 O\n0.183049 0.050381 0.803180 O\n0.683049 0.949619 0.196820 O\n0.785140 0.437765 0.294987 O\n",
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"elements": [
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"volume": 187.48182654263678,
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"formula_full": "Cr4 O12",
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{
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"structure_string": "Mg1 Cu1 Pt2\n1.0\n-4.875127 4.875127 4.825344\n4.875127 -4.875127 4.825344\n4.875127 4.875127 -4.825344\nMg Cu Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Cu\n0.255544 0.255544 0.000000 Pt\n0.744456 0.744456 0.000000 Pt\n",
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"updated_at": "2021-11-28T01:35:22.810000Z",
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{
"id": "mp-1232980",
"created_at": "2022-09-04T14:40:51.916674Z",
"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n6.171380 -0.187920 0.139946\n-3.248446 5.250672 -0.140076\n0.344956 -0.199455 15.248561\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.327192 0.672838 0.368753 Ba\n0.330071 0.669921 0.787386 Ba\n0.681290 0.318688 0.637472 Ba\n0.641001 0.359013 0.919385 Ba\n0.298719 0.701323 0.039336 Ba\n0.705692 0.294320 0.216246 Ba\n0.465812 0.534122 0.170668 Li\n0.998068 0.001933 0.814638 Nb\n0.013514 0.986467 0.184649 Nb\n0.997724 0.002289 0.002607 Ir\n0.674005 0.326005 0.424652 Cl\n0.330987 0.669000 0.579441 Cl\n0.159414 0.308986 0.916059 O\n0.330963 0.166471 0.757363 O\n0.170755 0.320938 0.248226 O\n0.833552 0.669036 0.757359 O\n0.844806 0.155180 0.757580 O\n0.822887 0.684500 0.089756 O\n0.167034 0.832952 0.239950 O\n0.315508 0.177135 0.089767 O\n0.849457 0.150539 0.089214 O\n0.691026 0.840586 0.916055 O\n0.679036 0.829213 0.248215 O\n0.150656 0.849377 0.910402 O\n",
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"formula_full": "Ba6 Li1 Nb2 Ir1 Cl2 O12",
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{
"id": "mp-1208441",
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"structure_string": "Ta8 Cr2\n1.0\n-4.618798 -4.618798 0.000000\n-4.618798 0.000000 -4.618798\n0.000000 -4.618798 -4.618798\nTa Cr\n8 2\ndirect\n0.606636 0.606636 0.606636 Ta\n0.180093 0.606636 0.606636 Ta\n0.606636 0.180093 0.606636 Ta\n0.569907 0.143364 0.143364 Ta\n0.143364 0.143364 0.143364 Ta\n0.606636 0.606636 0.180093 Ta\n0.143364 0.569907 0.143364 Ta\n0.143364 0.143364 0.569907 Ta\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 Cr\n",
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{
"id": "mp-1113318",
"created_at": "2022-09-04T14:40:51.484999Z",
"structure_string": "Na2 Li1 Tb1 Cl6\n1.0\n0.000000 5.144767 5.144767\n5.144767 0.000000 5.144767\n5.144767 5.144767 0.000000\nNa Li Tb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tb\n0.744915 0.255085 0.255085 Cl\n0.255085 0.255085 0.744915 Cl\n0.255085 0.744915 0.744915 Cl\n0.255085 0.744915 0.255085 Cl\n0.744915 0.255085 0.744915 Cl\n0.744915 0.744915 0.255085 Cl\n",
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"density": 2.588600444647279,
"density_atomic": 0.03671748039458765,
"volume": 272.3498424329261,
"volume_molar": 16.401290870949015,
"formula_full": "Na2 Li1 Tb1 Cl6",
"formula_reduced": "Na2LiTbCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.72199737999999,
"energy_per_atom": -4.272199737999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.03799738,
"band_gap": 3.96,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.087000Z",
"spacegroup": 225
}
]
}