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{
"id": "mp-759541",
"created_at": "2022-09-04T14:42:26.778021Z",
"structure_string": "Ba2 Pd4 O8\n1.0\n-3.188538 3.188538 5.228453\n3.188538 -3.188538 5.228453\n3.188538 3.188538 -5.228453\nBa Pd O\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.875000 0.625000 0.250000 Pd\n0.375000 0.125000 0.750000 Pd\n0.375000 0.625000 0.250000 Pd\n0.375000 0.625000 0.750000 Pd\n0.355542 0.443527 0.385185 O\n0.193527 0.308342 0.587986 O\n0.720356 0.605542 0.412014 O\n0.691658 0.279644 0.885185 O\n0.058342 0.970356 0.614815 O\n0.029644 0.644458 0.087986 O\n0.556473 0.941658 0.912014 O\n0.394458 0.806473 0.114815 O\n",
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{
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"formula_full": "Ce4 Zn4 Sn4 H6",
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"spacegroup": 186
},
{
"id": "mp-1222514",
"created_at": "2022-09-04T14:42:26.784739Z",
"structure_string": "Lu1 Fe10 Si2\n1.0\n0.000000 0.000000 4.748567\n-4.120665 4.153039 2.374283\n-4.120665 -4.153039 -2.374283\nLu Fe Si\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.639563 0.360437 0.639563 Fe\n0.360437 0.639563 0.360437 Fe\n0.000000 0.353847 0.353847 Fe\n0.000000 0.646153 0.646153 Fe\n0.500000 0.793156 0.793156 Fe\n0.500000 0.206844 0.206844 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.731746 0.768254 0.231746 Si\n0.268254 0.231746 0.768254 Si\n",
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"formula_full": "Lu1 Fe10 Si2",
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{
"id": "mp-1174888",
"created_at": "2022-09-04T14:42:26.716663Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-2.926402 0.000000 0.000000\n-0.021107 -5.116971 0.000000\n1.377943 2.269090 14.423571\nLi Mn Co O\n7 2 3 12\ndirect\n0.414016 0.587480 0.843410 Li\n0.079117 0.924379 0.157306 Li\n0.750247 0.256020 0.500656 Li\n0.920883 0.075621 0.842694 Li\n0.585984 0.412520 0.156590 Li\n0.249753 0.743980 0.499344 Li\n0.500000 0.000000 0.000000 Li\n0.332489 0.165551 0.668459 Mn\n0.667511 0.834449 0.331541 Mn\n0.000000 0.500000 0.000000 Co\n0.834361 0.666249 0.669142 Co\n0.165639 0.333751 0.330858 Co\n0.867490 0.342962 0.742694 O\n0.544595 0.687837 0.073580 O\n0.201726 0.014409 0.408085 O\n0.370698 0.890567 0.745747 O\n0.036195 0.246686 0.074178 O\n0.703745 0.557392 0.409705 O\n0.963805 0.753314 0.925822 O\n0.629302 0.109433 0.254253 O\n0.296255 0.442608 0.590295 O\n0.455405 0.312163 0.926420 O\n0.132510 0.657038 0.257306 O\n0.798274 0.985591 0.591915 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "mp-31101",
"created_at": "2022-09-04T14:42:26.764239Z",
"structure_string": "Gd6 Re2 O14\n1.0\n3.744266 -5.375093 0.000000\n3.744266 5.375093 0.000000\n0.000000 0.000000 7.501829\nGd Re O\n6 2 14\ndirect\n0.500000 0.500000 0.000000 Gd\n0.500000 0.500000 0.500000 Gd\n0.444785 0.979444 0.750000 Gd\n0.555215 0.020556 0.250000 Gd\n0.979444 0.444785 0.750000 Gd\n0.020556 0.555215 0.250000 Gd\n0.000000 0.000000 0.000000 Re\n0.000000 0.000000 0.500000 Re\n0.610778 0.345235 0.750000 O\n0.389222 0.654765 0.250000 O\n0.345235 0.610778 0.750000 O\n0.654765 0.389222 0.250000 O\n0.320010 0.067364 0.029577 O\n0.679990 0.932636 0.529577 O\n0.067364 0.320010 0.470423 O\n0.932636 0.679990 0.970423 O\n0.951172 0.951172 0.250000 O\n0.048828 0.048828 0.750000 O\n0.067364 0.320010 0.029577 O\n0.932636 0.679990 0.529577 O\n0.320010 0.067364 0.470423 O\n0.679990 0.932636 0.970423 O\n",
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{
"id": "mp-1095495",
"created_at": "2022-09-04T14:42:26.765024Z",
"structure_string": "Y4 Zn8\n1.0\n2.764388 -4.788060 0.000000\n2.764388 4.788060 0.000000\n0.000000 0.000000 8.685383\nY Zn\n4 8\ndirect\n0.333333 0.666667 0.441390 Y\n0.666667 0.333333 0.558610 Y\n0.666667 0.333333 0.941390 Y\n0.333333 0.666667 0.058610 Y\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.830286 0.169714 0.250000 Zn\n0.830286 0.660573 0.250000 Zn\n0.339427 0.169714 0.250000 Zn\n0.169714 0.830286 0.750000 Zn\n0.169714 0.339427 0.750000 Zn\n0.660573 0.830286 0.750000 Zn\n",
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{
"id": "mp-690346",
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"structure_string": "W6 O18\n1.0\n3.753671 -6.501548 0.000000\n3.753671 6.501548 0.000000\n0.000000 0.000000 7.727504\nW O\n6 18\ndirect\n0.000000 0.516844 0.761032 W\n0.483156 0.483156 0.761032 W\n0.483156 0.000000 0.261032 W\n0.516844 0.516844 0.261032 W\n0.516844 0.000000 0.761032 W\n0.000000 0.483156 0.261032 W\n0.000000 0.501383 0.002880 O\n0.000000 0.498617 0.502880 O\n0.501383 0.501383 0.502880 O\n0.498617 0.498617 0.002880 O\n0.501383 0.000000 0.002880 O\n0.498617 0.000000 0.502880 O\n0.216137 0.425981 0.251026 O\n0.209845 0.425981 0.751026 O\n0.216137 0.790155 0.751026 O\n0.209845 0.783863 0.251026 O\n0.574019 0.790155 0.251026 O\n0.574019 0.783863 0.751026 O\n0.425981 0.216137 0.251026 O\n0.425981 0.209845 0.751026 O\n0.790155 0.216137 0.751026 O\n0.783863 0.209845 0.251026 O\n0.790155 0.574019 0.251026 O\n0.783863 0.574019 0.751026 O\n",
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{
"id": "mp-570592",
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"structure_string": "Tb16 Cd4 Co4\n1.0\n0.000000 6.744512 6.744512\n6.744512 0.000000 6.744512\n6.744512 6.744512 0.000000\nTb Cd Co\n16 4 4\ndirect\n0.438542 0.438542 0.061458 Tb\n0.596489 0.596489 0.596489 Tb\n0.188302 0.811698 0.811698 Tb\n0.061458 0.061458 0.438542 Tb\n0.438542 0.061458 0.061458 Tb\n0.811698 0.188302 0.811698 Tb\n0.438542 0.061458 0.438542 Tb\n0.596489 0.210533 0.596489 Tb\n0.811698 0.811698 0.188302 Tb\n0.210533 0.596489 0.596489 Tb\n0.811698 0.188302 0.188302 Tb\n0.061458 0.438542 0.438542 Tb\n0.188302 0.811698 0.188302 Tb\n0.596489 0.596489 0.210533 Tb\n0.188302 0.188302 0.811698 Tb\n0.061458 0.438542 0.061458 Tb\n0.830328 0.830328 0.509015 Cd\n0.830328 0.830328 0.830328 Cd\n0.509015 0.830328 0.830328 Cd\n0.830328 0.509015 0.830328 Cd\n0.391035 0.391035 0.391035 Co\n0.826896 0.391035 0.391035 Co\n0.391035 0.826896 0.391035 Co\n0.391035 0.391035 0.826896 Co\n",
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{
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"structure_string": "Mg4 Te3 Se1\n1.0\n4.525168 0.000000 0.000000\n0.000000 4.525168 0.000000\n0.000000 0.000000 12.704196\nMg Te Se\n4 3 1\ndirect\n0.500000 0.000000 0.610518 Mg\n0.000000 0.500000 0.389482 Mg\n0.500000 0.000000 0.128705 Mg\n0.000000 0.500000 0.871295 Mg\n0.500000 0.500000 0.258307 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.741693 Te\n0.000000 0.000000 0.500000 Se\n",
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{
"id": "mp-768139",
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"structure_string": "Li16 Sb4 S2\n1.0\n4.054948 6.805143 0.000000\n-4.054948 6.805143 0.000000\n0.000000 5.406869 7.932776\nLi Sb S\n16 4 2\ndirect\n0.126970 0.610993 0.701754 Li\n0.422873 0.229788 0.872765 Li\n0.770212 0.577127 0.627235 Li\n0.389007 0.873029 0.798246 Li\n0.509536 0.229693 0.548147 Li\n0.229693 0.509536 0.048147 Li\n0.928685 0.936285 0.419160 Li\n0.936285 0.928685 0.919160 Li\n0.063715 0.071315 0.080840 Li\n0.071315 0.063715 0.580840 Li\n0.770307 0.490464 0.951853 Li\n0.490464 0.770307 0.451853 Li\n0.610993 0.126970 0.201754 Li\n0.229788 0.422873 0.372765 Li\n0.577127 0.770212 0.127235 Li\n0.873030 0.389007 0.298246 Li\n0.743668 0.902278 0.755607 Sb\n0.097722 0.256332 0.744393 Sb\n0.902278 0.743668 0.255607 Sb\n0.256332 0.097722 0.244393 Sb\n0.599116 0.400884 0.250000 S\n0.400884 0.599116 0.750000 S\n",
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{
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"formula_full": "Zr3 Nb1 C4",
"formula_reduced": "Zr3NbC4",
"formula_anonymous": "AB3C4",
"energy": -78.4723554,
"energy_per_atom": -9.809044425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.4723554,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0366104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.976000Z",
"spacegroup": 166
},
{
"id": "mp-1212057",
"created_at": "2022-09-04T14:42:26.800653Z",
"structure_string": "Ho3 Ga9 Os3\n1.0\n6.427003 0.000000 0.000000\n0.000000 6.427003 0.000000\n0.000000 0.000000 6.427003\nHo Ga Os\n3 9 3\ndirect\n0.500000 0.000000 0.000000 Ho\n0.000000 0.500000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.288447 0.288447 0.288447 Ga\n0.711553 0.711553 0.711553 Ga\n0.711553 0.711553 0.288447 Ga\n0.711553 0.288447 0.711553 Ga\n0.288447 0.288447 0.711553 Ga\n0.288447 0.711553 0.288447 Ga\n0.288447 0.711553 0.711553 Ga\n0.711553 0.288447 0.288447 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Os\n0.500000 0.000000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ho",
"Ga",
"Os"
],
"chemical_system": "Ga-Ho-Os",
"density": 10.58954887472799,
"density_atomic": 0.056502251141717856,
"volume": 265.47614824013453,
"volume_molar": 10.658231554164779,
"formula_full": "Ho3 Ga9 Os3",
"formula_reduced": "HoGa3Os",
"formula_anonymous": "ABC3",
"energy": -81.96849173,
"energy_per_atom": -5.464566115333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.96849173,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003739,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.465000Z",
"spacegroup": 221
}
]
}