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{
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{
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{
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"created_at": "2022-09-04T14:40:17.494715Z",
"structure_string": "Ba2 Sc1 U1 O6\n1.0\n0.000000 4.285795 4.285795\n4.285795 0.000000 4.285795\n4.285795 4.285795 0.000000\nBa Sc U 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 Sc\n0.000000 0.000000 0.000000 U\n0.748472 0.251528 0.251528 O\n0.251528 0.748472 0.748472 O\n0.251528 0.748472 0.251528 O\n0.748472 0.251528 0.748472 O\n0.251528 0.251528 0.748472 O\n0.748472 0.748472 0.251528 O\n",
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{
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"structure_string": "Ba1 Sr1 Ce1 Hf1 O6\n1.0\n0.000000 -4.312802 -4.312802\n4.312802 0.000000 -4.312802\n4.312802 -4.312802 0.000000\nBa Sr Ce Hf O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Hf\n0.741350 0.258650 0.258650 O\n0.258650 0.741350 0.741350 O\n0.741350 0.258650 0.741350 O\n0.258650 0.741350 0.258650 O\n0.741350 0.741350 0.258650 O\n0.258650 0.258650 0.741350 O\n",
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{
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"structure_string": "Nb1 Se2\n1.0\n7.039994 -1.745727 0.000000\n7.039994 1.745727 0.000000\n6.607101 0.000000 2.992539\nNb Se\n1 2\ndirect\n0.667474 0.667474 0.667474 Nb\n0.414709 0.414709 0.414709 Se\n0.253484 0.253484 0.253484 Se\n",
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{
"id": "mp-1516816",
"created_at": "2022-09-04T14:40:17.241901Z",
"structure_string": "Ba1 Nd1 Hf1 Zr1 O6\n1.0\n-0.000000 -4.187378 -4.187378\n4.187378 -0.000000 -4.187378\n4.187378 -4.187378 0.000000\nBa Nd Hf Zr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Nd\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.752309 0.247691 0.247691 O\n0.247691 0.752309 0.752309 O\n0.752309 0.247691 0.752309 O\n0.247691 0.752309 0.247691 O\n0.752309 0.752309 0.247691 O\n0.247691 0.247691 0.752309 O\n",
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{
"id": "mp-1219764",
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"structure_string": "Pu1 Zr2\n1.0\n0.000000 0.000000 -2.949772\n-2.517217 -4.362561 0.000000\n-2.490306 4.347021 0.000000\nPu Zr\n1 2\ndirect\n0.500000 0.333187 0.666288 Pu\n0.000000 0.000529 0.001285 Zr\n0.500000 0.666185 0.332427 Zr\n",
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{
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"structure_string": "Mg1 N8\n1.0\n-3.148077 3.148077 4.351241\n3.148077 -3.148077 4.351241\n3.148077 3.148077 -4.351241\nMg N\n1 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.674464 0.932642 0.607106 N\n0.325536 0.067358 0.392894 N\n0.932642 0.325536 0.258178 N\n0.067358 0.674464 0.741822 N\n0.728772 0.728772 0.000000 N\n0.271228 0.271228 0.000000 N\n",
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{
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"structure_string": "K2 Li1 Dy1 Cl6\n1.0\n0.000000 5.189577 5.189577\n5.189577 0.000000 5.189577\n5.189577 5.189577 0.000000\nK Li Dy Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Dy\n0.747099 0.252901 0.252901 Cl\n0.252901 0.252901 0.747099 Cl\n0.252901 0.747099 0.747099 Cl\n0.252901 0.747099 0.252901 Cl\n0.747099 0.252901 0.747099 Cl\n0.747099 0.747099 0.252901 Cl\n",
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{
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"structure_string": "V3 Cu1 P4 O16\n1.0\n4.914880 -0.063241 0.000000\n-0.139127 9.983910 0.000000\n0.000000 0.000000 5.912570\nV Cu P O\n3 1 4 16\ndirect\n0.479810 0.229441 0.750000 V\n0.542573 0.780600 0.250000 V\n0.977358 0.268047 0.250000 V\n0.089262 0.710605 0.750000 Cu\n0.096666 0.600745 0.250000 P\n0.404444 0.094500 0.250000 P\n0.561723 0.902454 0.750000 P\n0.921439 0.403801 0.750000 P\n0.140502 0.450251 0.250000 O\n0.260848 0.673173 0.054083 O\n0.260848 0.673173 0.445917 O\n0.224189 0.375582 0.750000 O\n0.253447 0.883396 0.750000 O\n0.262367 0.169085 0.047539 O\n0.262367 0.169085 0.452461 O\n0.328513 0.944711 0.250000 O\n0.642955 0.051172 0.750000 O\n0.692024 0.832381 0.537216 O\n0.692024 0.832381 0.962784 O\n0.711566 0.117756 0.250000 O\n0.793899 0.630478 0.250000 O\n0.769051 0.327729 0.547686 O\n0.769051 0.327729 0.952314 O\n0.863075 0.551727 0.750000 O\n",
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{
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"structure_string": "Li12 Mn4 F20\n1.0\n6.623874 0.000000 0.000000\n0.000000 6.718010 0.000000\n0.000000 0.000000 10.601016\nLi Mn F\n12 4 20\ndirect\n0.250000 0.762737 0.045163 Li\n0.960759 0.230882 0.172895 Li\n0.539241 0.230882 0.172895 Li\n0.039241 0.730882 0.327105 Li\n0.460759 0.730882 0.327105 Li\n0.750000 0.262737 0.454837 Li\n0.250000 0.737263 0.545163 Li\n0.960759 0.269118 0.672895 Li\n0.539241 0.269118 0.672895 Li\n0.460759 0.769118 0.827105 Li\n0.039241 0.769118 0.827105 Li\n0.750000 0.237263 0.954837 Li\n0.750000 0.733584 0.079152 Mn\n0.250000 0.233584 0.420848 Mn\n0.750000 0.766416 0.579152 Mn\n0.250000 0.266416 0.920848 Mn\n0.250000 0.949753 0.904018 F\n0.034744 0.738342 0.152216 F\n0.465256 0.738342 0.152216 F\n0.250000 0.240038 0.118521 F\n0.750000 0.419960 0.098538 F\n0.250000 0.919960 0.401462 F\n0.750000 0.740038 0.381479 F\n0.965256 0.238342 0.347784 F\n0.534744 0.238342 0.347784 F\n0.750000 0.449753 0.595982 F\n0.250000 0.550247 0.404018 F\n0.465256 0.761658 0.652216 F\n0.034744 0.761658 0.652216 F\n0.250000 0.259962 0.618521 F\n0.750000 0.080040 0.598538 F\n0.250000 0.580040 0.901462 F\n0.750000 0.759962 0.881479 F\n0.965256 0.261658 0.847784 F\n0.534744 0.261658 0.847784 F\n0.750000 0.050247 0.095982 F\n",
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{
"id": "mp-1106108",
"created_at": "2022-09-04T14:40:17.274506Z",
"structure_string": "Er6 Fe4 Ge6\n1.0\n4.135285 0.000000 0.000000\n-2.067643 5.288894 0.000000\n0.000000 0.000000 13.694190\nEr Fe Ge\n6 4 6\ndirect\n0.080605 0.161210 0.388458 Er\n0.919395 0.838790 0.611542 Er\n0.080605 0.161210 0.111542 Er\n0.919395 0.838790 0.888458 Er\n0.361368 0.722735 0.250000 Er\n0.638632 0.277265 0.750000 Er\n0.214228 0.428455 0.915877 Fe\n0.785772 0.571545 0.084123 Fe\n0.214228 0.428455 0.584123 Fe\n0.785772 0.571545 0.415877 Fe\n0.376471 0.752941 0.459192 Ge\n0.623529 0.247059 0.540808 Ge\n0.376471 0.752941 0.040808 Ge\n0.623529 0.247059 0.959192 Ge\n0.668700 0.337400 0.250000 Ge\n0.331300 0.662600 0.750000 Ge\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Er",
"Fe",
"Ge"
],
"chemical_system": "Er-Fe-Ge",
"density": 9.218826981555633,
"density_atomic": 0.05342116125866723,
"volume": 299.5067801414389,
"volume_molar": 11.272949928663238,
"formula_full": "Er6 Fe4 Ge6",
"formula_reduced": "Er3Fe2Ge3",
"formula_anonymous": "A2B3C3",
"energy": -98.92374696,
"energy_per_atom": -6.182734185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.92374696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4739243,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.707000Z",
"spacegroup": 63
}
]
}