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{
"id": "mp-752797",
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{
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{
"id": "mp-1185107",
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"structure_string": "K1 Rb3\n1.0\n0.000000 5.581264 5.581264\n5.581264 0.000000 5.581264\n5.581264 5.581264 0.000000\nK Rb\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n",
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"volume": 347.71841595250106,
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"formula_full": "K1 Rb3",
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},
{
"id": "mp-5285",
"created_at": "2022-09-04T14:41:09.898990Z",
"structure_string": "Sr4 S4 O16\n1.0\n5.456184 0.000000 0.000000\n0.000000 6.966757 0.000000\n0.000000 0.000000 8.453265\nSr S O\n4 4 16\ndirect\n0.250000 0.342878 0.684668 Sr\n0.750000 0.657122 0.315332 Sr\n0.750000 0.842878 0.815332 Sr\n0.250000 0.157122 0.184668 Sr\n0.750000 0.316967 0.939026 S\n0.250000 0.683033 0.060974 S\n0.250000 0.816967 0.560974 S\n0.750000 0.183033 0.439026 S\n0.472814 0.808756 0.076872 O\n0.972814 0.191244 0.923128 O\n0.527186 0.308756 0.423128 O\n0.027186 0.691244 0.576872 O\n0.527186 0.191244 0.923128 O\n0.027186 0.808756 0.076872 O\n0.472814 0.691244 0.576872 O\n0.972814 0.308756 0.423128 O\n0.750000 0.091599 0.596046 O\n0.250000 0.908401 0.403954 O\n0.250000 0.591599 0.903954 O\n0.750000 0.408401 0.096046 O\n0.750000 0.040404 0.308138 O\n0.250000 0.959596 0.691862 O\n0.250000 0.540404 0.191862 O\n0.750000 0.459596 0.808138 O\n",
"nsites": 24,
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"spacegroup": 62
},
{
"id": "mp-1227156",
"created_at": "2022-09-04T14:41:09.899768Z",
"structure_string": "Ca2 Tb2 Mn4 O12\n1.0\n5.372771 0.000000 0.000000\n0.000000 5.553891 0.000000\n0.000000 0.000000 7.585516\nCa Tb Mn O\n2 2 4 12\ndirect\n0.489791 0.199165 0.500000 Ca\n0.989791 0.800835 0.000000 Ca\n0.015558 0.689327 0.500000 Tb\n0.515558 0.310673 0.000000 Tb\n0.000434 0.246326 0.750024 Mn\n0.500434 0.753674 0.250024 Mn\n0.000434 0.246326 0.249976 Mn\n0.500434 0.753674 0.749976 Mn\n0.198803 0.949460 0.701560 O\n0.291480 0.459503 0.296204 O\n0.791480 0.540497 0.203796 O\n0.698803 0.050540 0.798440 O\n0.791480 0.540497 0.796204 O\n0.698803 0.050540 0.201560 O\n0.198803 0.949460 0.298440 O\n0.291480 0.459503 0.703796 O\n0.597827 0.774672 0.500000 O\n0.915391 0.280047 0.500000 O\n0.415391 0.719953 0.000000 O\n0.097827 0.225328 0.000000 O\n",
"nsites": 20,
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"chemical_system": "Ca-Mn-O-Tb",
"density": 5.94046093182885,
"density_atomic": 0.08835867292826594,
"volume": 226.35016277617723,
"volume_molar": 6.815562706435259,
"formula_full": "Ca2 Tb2 Mn4 O12",
"formula_reduced": "CaTbMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -164.97002037,
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"updated_at": "2021-11-28T01:35:23.848000Z",
"spacegroup": 31
},
{
"id": "mp-11417",
"created_at": "2022-09-04T14:41:09.912549Z",
"structure_string": "Tb2 Ga2\n1.0\n2.177883 -5.481210 0.000000\n2.177883 5.481210 0.000000\n0.000000 0.000000 4.094672\nTb Ga\n2 2\ndirect\n0.860627 0.139373 0.750000 Tb\n0.139373 0.860627 0.250000 Tb\n0.575629 0.424371 0.750000 Ga\n0.424371 0.575629 0.250000 Ga\n",
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"density": 7.767603775336871,
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"volume": 97.75975414558626,
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"formula_full": "Tb2 Ga2",
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"spacegroup": 63
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{
"id": "mp-1173985",
"created_at": "2022-09-04T14:41:09.913191Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.874807 -0.176082 0.983549\n2.367861 7.121477 -2.121130\n-0.165059 -0.242310 5.138525\nLi Mn Co O\n6 2 2 10\ndirect\n0.300000 0.900000 0.400000 Li\n0.696757 0.111740 0.600807 Li\n0.091123 0.309149 0.814023 Li\n0.508877 0.490851 0.985977 Li\n0.903243 0.688260 0.199193 Li\n0.800000 0.400000 0.400000 Li\n0.998723 0.002328 0.001389 Mn\n0.601277 0.797672 0.798611 Mn\n0.393139 0.213079 0.211852 Co\n0.206861 0.586921 0.588148 Co\n0.256687 0.765164 0.987590 O\n0.667170 0.946432 0.167592 O\n0.064438 0.136343 0.357606 O\n0.429095 0.348881 0.592110 O\n0.845577 0.571867 0.799486 O\n0.343313 0.034836 0.812410 O\n0.754423 0.228133 0.000514 O\n0.170905 0.451119 0.207890 O\n0.535562 0.663657 0.442394 O\n0.932830 0.853568 0.632408 O\n",
"nsites": 20,
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"elements": [
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"Co",
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],
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"density": 3.993197857222745,
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"volume": 178.55523518924414,
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"formula_full": "Li6 Mn2 Co2 O10",
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"energy": -131.33156425,
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{
"id": "mp-1097106",
"created_at": "2022-09-04T14:41:09.914421Z",
"structure_string": "Ti2 Mo1 Os1\n1.0\n-4.492924 5.303147 7.629800\n4.492924 -5.303147 7.629800\n4.492924 5.303147 -7.629800\nTi Mo Os\n2 1 1\ndirect\n0.000000 0.255074 0.255074 Ti\n0.000000 0.744926 0.744926 Ti\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.500000 Os\n",
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{
"id": "mp-1516679",
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"structure_string": "Na1 Nd1 Hf4 O12\n1.0\n0.000000 -4.038371 -4.020675\n0.000000 -4.038371 4.020675\n-8.240573 0.000000 0.000000\nNa Nd Hf O\n1 1 4 12\ndirect\n0.509363 0.490637 0.500000 Na\n0.982028 0.017972 -0.000000 Nd\n0.492428 0.994893 0.260846 Hf\n0.492428 0.994893 0.739154 Hf\n0.005107 0.507572 0.739154 Hf\n0.005107 0.507572 0.260846 Hf\n0.208603 0.210318 0.218528 O\n0.789682 0.791397 0.218528 O\n0.789682 0.791397 0.781473 O\n0.208603 0.210318 0.781473 O\n0.296817 0.703183 0.289592 O\n0.746146 0.253854 0.197941 O\n0.746146 0.253854 0.802059 O\n0.296817 0.703183 0.710408 O\n0.438258 0.965860 0.000000 O\n0.517302 0.061856 0.500000 O\n0.034140 0.561742 0.000000 O\n0.938144 0.482698 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:41:10.075182Z",
"structure_string": "Al2 Cl6\n1.0\n5.216302 3.013440 0.000000\n-5.216302 3.013440 0.000000\n0.000000 1.957904 6.358629\nAl Cl\n2 6\ndirect\n0.833383 0.166617 0.000000 Al\n0.166617 0.833383 0.000000 Al\n0.204527 0.204527 0.788733 Cl\n0.795473 0.795473 0.211267 Cl\n0.068497 0.431680 0.210368 Cl\n0.568320 0.931503 0.789632 Cl\n0.931503 0.568320 0.789632 Cl\n0.431680 0.068497 0.210368 Cl\n",
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"volume": 199.90274508383646,
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"formula_full": "Al2 Cl6",
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{
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"structure_string": "Eu2 As4 Pt4\n1.0\n4.505071 0.000000 0.000000\n0.000000 4.505071 0.000000\n0.000000 0.000000 9.995558\nEu As Pt\n2 4 4\ndirect\n0.000000 0.500000 0.252275 Eu\n0.500000 0.000000 0.747725 Eu\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.500000 As\n0.000000 0.500000 0.868458 As\n0.500000 0.000000 0.131542 As\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.619185 Pt\n0.500000 0.000000 0.380815 Pt\n",
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{
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"created_at": "2022-09-04T14:41:09.915451Z",
"structure_string": "Rb8 Mg6 H20\n1.0\n3.023253 -7.080168 0.000000\n3.023253 7.080168 0.000000\n0.000000 0.000000 13.568273\nRb Mg H\n8 6 20\ndirect\n0.040927 0.959073 0.639408 Rb\n0.959073 0.040927 0.360592 Rb\n0.459073 0.540927 0.139408 Rb\n0.540927 0.459073 0.860592 Rb\n0.242849 0.757151 0.894745 Rb\n0.757151 0.242849 0.105255 Rb\n0.257151 0.742849 0.394745 Rb\n0.742849 0.257151 0.605255 Rb\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.377732 0.622268 0.656637 Mg\n0.622268 0.377732 0.343363 Mg\n0.122268 0.877732 0.156637 Mg\n0.877732 0.122268 0.843363 Mg\n0.243897 0.756103 0.648084 H\n0.756103 0.243897 0.351916 H\n0.256103 0.743897 0.148084 H\n0.743897 0.256103 0.851916 H\n0.027371 0.972629 0.856256 H\n0.972629 0.027371 0.143744 H\n0.472629 0.527371 0.356256 H\n0.527371 0.472629 0.643744 H\n0.139213 0.360787 0.750000 H\n0.360787 0.139213 0.250000 H\n0.860787 0.639213 0.250000 H\n0.639213 0.860787 0.750000 H\n0.384791 0.187502 0.460452 H\n0.187502 0.384791 0.539548 H\n0.687502 0.884791 0.960452 H\n0.884791 0.687502 0.039548 H\n0.812498 0.615209 0.460452 H\n0.615209 0.812498 0.539548 H\n0.312498 0.115209 0.039548 H\n0.115209 0.312498 0.960452 H\n",
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"density": 2.429170721500473,
"density_atomic": 0.058533742515288166,
"volume": 580.8615430855065,
"volume_molar": 10.288323454505072,
"formula_full": "Rb8 Mg6 H20",
"formula_reduced": "Rb4Mg3H10",
"formula_anonymous": "A3B4C10",
"energy": -96.56117253,
"energy_per_atom": -2.8400344861764704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.98117253,
"band_gap": 3.4271,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.043000Z",
"spacegroup": 64
}
]
}