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{
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{
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"structure_string": "Ca1 Mg6 Co1\n1.0\n3.108097 -5.940941 0.000000\n3.108097 5.940941 0.000000\n0.000000 0.000000 4.883841\nCa Mg Co\n1 6 1\ndirect\n0.195424 0.804576 0.000000 Ca\n0.179304 0.336803 0.000000 Mg\n0.663197 0.820696 0.000000 Mg\n0.660614 0.339386 0.000000 Mg\n0.317081 0.200619 0.500000 Mg\n0.799381 0.682919 0.500000 Mg\n0.818447 0.181553 0.500000 Mg\n0.366552 0.633448 0.500000 Co\n",
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{
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"structure_string": "Co27 Se32\n1.0\n10.339869 0.000000 0.000000\n-5.055276 -9.469285 0.000000\n-5.157911 1.371802 -9.355092\nCo Se\n27 32\ndirect\n0.480325 0.367657 0.120430 Co\n0.979333 0.617491 0.870118 Co\n0.500846 0.245754 0.754545 Co\n0.749948 0.875026 0.624436 Co\n0.249981 0.514597 0.484960 Co\n0.477771 0.865635 0.617696 Co\n0.000000 0.500000 0.500000 Co\n0.999297 0.749450 0.249664 Co\n0.250052 0.124974 0.375564 Co\n0.752644 0.769830 0.239229 Co\n0.975309 0.113491 0.366549 Co\n0.744581 0.989968 0.013090 Co\n0.499154 0.754246 0.245455 Co\n0.745669 0.368213 0.123064 Co\n0.255419 0.010032 0.986910 Co\n0.247356 0.230170 0.760771 Co\n0.000000 0.000000 0.000000 Co\n0.000703 0.250550 0.750336 Co\n0.254331 0.631787 0.876936 Co\n0.753366 0.267683 0.739324 Co\n0.522229 0.134365 0.382304 Co\n0.750019 0.485403 0.515040 Co\n0.500000 0.500000 0.500000 Co\n0.020667 0.382509 0.129882 Co\n0.246634 0.732317 0.260676 Co\n0.519675 0.632343 0.879570 Co\n0.024691 0.886509 0.633451 Co\n0.039993 0.421600 0.913478 Se\n0.699257 0.459578 0.710096 Se\n0.536042 0.669126 0.662560 Se\n0.534990 0.912986 0.418617 Se\n0.198970 0.709052 0.459200 Se\n0.211629 0.959136 0.209503 Se\n0.787595 0.539338 0.290281 Se\n0.038081 0.919648 0.414203 Se\n0.035375 0.162298 0.169195 Se\n0.466179 0.589433 0.080044 Se\n0.698118 0.961820 0.205950 Se\n0.721463 0.211570 0.958896 Se\n0.278537 0.788430 0.041104 Se\n0.533223 0.168610 0.163262 Se\n0.301882 0.038180 0.794050 Se\n0.533821 0.410567 0.919956 Se\n0.964625 0.837702 0.830805 Se\n0.201065 0.207292 0.959709 Se\n0.961919 0.080352 0.585797 Se\n0.212405 0.460662 0.709719 Se\n0.788371 0.040864 0.790497 Se\n0.801030 0.290948 0.540800 Se\n0.035546 0.663628 0.670045 Se\n0.465010 0.087014 0.581383 Se\n0.463958 0.330874 0.337440 Se\n0.710767 0.709076 0.457830 Se\n0.289233 0.290924 0.542170 Se\n0.300743 0.540422 0.289904 Se\n0.964454 0.336372 0.329955 Se\n0.960007 0.578400 0.086522 Se\n0.798935 0.792708 0.040291 Se\n0.466777 0.831390 0.836738 Se\n",
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"elements": [
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{
"id": "mp-971813",
"created_at": "2022-09-04T14:43:55.707468Z",
"structure_string": "Tm4 B16 Ru4\n1.0\n3.529976 0.000000 0.000000\n0.000000 5.923154 0.000000\n0.000000 0.000000 11.453501\nTm B Ru\n4 16 4\ndirect\n0.500000 0.129263 0.149783 Tm\n0.500000 0.870737 0.850217 Tm\n0.500000 0.629263 0.350217 Tm\n0.500000 0.370737 0.649783 Tm\n0.000000 0.476514 0.192472 B\n0.000000 0.523486 0.807528 B\n0.000000 0.976514 0.307528 B\n0.000000 0.023486 0.692472 B\n0.000000 0.290654 0.314050 B\n0.000000 0.709346 0.685950 B\n0.000000 0.790654 0.185950 B\n0.000000 0.209346 0.814050 B\n0.000000 0.364819 0.470023 B\n0.000000 0.635181 0.529977 B\n0.000000 0.864819 0.029977 B\n0.000000 0.135181 0.970023 B\n0.000000 0.387373 0.047201 B\n0.000000 0.612627 0.952799 B\n0.000000 0.887373 0.452799 B\n0.000000 0.112627 0.547201 B\n0.500000 0.141298 0.406994 Ru\n0.500000 0.858702 0.593006 Ru\n0.500000 0.641298 0.093006 Ru\n0.500000 0.358702 0.906994 Ru\n",
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{
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{
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"chemical_system": "B-Ba-Ge",
"density": 5.36406165110136,
"density_atomic": 0.044037017932660814,
"volume": 90.83267186975735,
"volume_molar": 13.675178390164278,
"formula_full": "Ba1 Ge2 B1",
"formula_reduced": "BaGe2B",
"formula_anonymous": "ABC2",
"energy": -14.8917156,
"energy_per_atom": -3.7229289,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.8917156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.694000Z",
"spacegroup": 216
},
{
"id": "mp-36843",
"created_at": "2022-09-04T14:44:09.579469Z",
"structure_string": "Mn4 Ni2 O8\n1.0\n2.995040 1.729194 4.890906\n3.034285 -1.722392 -4.917365\n-3.008772 5.211343 0.000009\nMn Ni O\n4 2 8\ndirect\n0.990043 0.980080 0.990040 Mn\n0.759948 0.519902 0.259951 Mn\n0.374995 0.249990 0.624997 Mn\n0.875006 0.250011 0.625003 Mn\n0.375003 0.750005 0.625002 Ni\n0.375002 0.750005 0.125003 Ni\n0.168477 0.798885 0.399443 O\n0.630403 0.798885 0.399443 O\n0.119599 0.701116 0.850558 O\n0.581521 0.701116 0.850558 O\n0.622466 0.244935 0.839787 O\n0.622466 0.244935 0.405148 O\n0.127535 0.255068 0.844854 O\n0.127535 0.255067 0.410213 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Ni",
"O"
],
"chemical_system": "Mn-Ni-O",
"density": 5.004778268478573,
"density_atomic": 0.09071634103968801,
"volume": 154.3272120496467,
"volume_molar": 6.638429957581003,
"formula_full": "Mn4 Ni2 O8",
"formula_reduced": "Mn2NiO4",
"formula_anonymous": "AB2C4",
"energy": -112.63511741,
"energy_per_atom": -8.045365529285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.38511741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000957,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.009000Z",
"spacegroup": 74
}
]
}