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{
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{
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{
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{
"id": "mp-1105861",
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"structure_string": "Tm6 Ge6 Ru4\n1.0\n2.120443 -5.348915 0.000000\n2.120443 5.348915 0.000000\n0.000000 0.000000 13.806004\nTm Ge Ru\n6 6 4\ndirect\n0.922740 0.077260 0.386320 Tm\n0.077260 0.922740 0.613680 Tm\n0.922740 0.077260 0.113680 Tm\n0.077260 0.922740 0.886320 Tm\n0.646389 0.353611 0.250000 Tm\n0.353611 0.646389 0.750000 Tm\n0.614333 0.385667 0.459436 Ge\n0.385667 0.614333 0.540564 Ge\n0.614333 0.385667 0.040564 Ge\n0.385667 0.614333 0.959436 Ge\n0.339035 0.660965 0.250000 Ge\n0.660965 0.339035 0.750000 Ge\n0.787241 0.212759 0.916657 Ru\n0.212759 0.787241 0.083343 Ru\n0.787241 0.212759 0.583343 Ru\n0.212759 0.787241 0.416657 Ru\n",
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{
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"structure_string": "Fe3 S2 O15\n1.0\n5.988245 -3.583809 0.000000\n5.988245 3.583809 0.000000\n3.843429 0.000000 5.825016\nFe S O\n3 2 15\ndirect\n0.001458 0.506897 0.001458 Fe\n0.001458 0.001458 0.506897 Fe\n0.506897 0.001458 0.001458 Fe\n0.690500 0.690500 0.690500 S\n0.314814 0.314814 0.314814 S\n0.603847 0.603847 0.603847 O\n0.401107 0.401107 0.401107 O\n0.834005 0.492644 0.834005 O\n0.834005 0.834005 0.492644 O\n0.492644 0.834005 0.834005 O\n0.171094 0.512770 0.171094 O\n0.171094 0.171094 0.512770 O\n0.512770 0.171094 0.171094 O\n0.741939 0.110875 0.741939 O\n0.741939 0.741939 0.110875 O\n0.110875 0.741939 0.741939 O\n0.249355 0.915576 0.249355 O\n0.249355 0.249355 0.915576 O\n0.915576 0.249355 0.249355 O\n0.955364 0.955365 0.955365 O\n",
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{
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"structure_string": "K10 Cu2 C2 O10\n1.0\n5.326968 -5.469910 0.000000\n5.326968 5.469910 0.000000\n0.000000 0.000000 8.865364\nK Cu C O\n10 2 2 10\ndirect\n0.464623 0.964623 0.758895 K\n0.539043 0.469388 0.748645 K\n0.969388 0.039043 0.748645 K\n0.050839 0.550839 0.765571 K\n0.550839 0.050839 0.234429 K\n0.469388 0.539043 0.251355 K\n0.039043 0.969388 0.251355 K\n0.964623 0.464623 0.241105 K\n0.247901 0.247901 0.500000 K\n0.747901 0.747901 0.500000 K\n0.250854 0.250854 0.000000 Cu\n0.750854 0.750854 0.000000 Cu\n0.770884 0.270884 0.485893 C\n0.270884 0.770884 0.514107 C\n0.265149 0.237819 0.797093 O\n0.737819 0.765149 0.797093 O\n0.765149 0.737819 0.202907 O\n0.237819 0.265149 0.202907 O\n0.377246 0.877246 0.441056 O\n0.615135 0.322019 0.448088 O\n0.822019 0.115135 0.448088 O\n0.322019 0.615135 0.551912 O\n0.115135 0.822019 0.551912 O\n0.877246 0.377246 0.558944 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:46:07.592266Z",
"structure_string": "K4 Se8 O2\n1.0\n4.337110 4.671796 0.000000\n-4.337110 4.671796 0.000000\n0.000000 1.894003 11.148793\nK Se O\n4 8 2\ndirect\n0.094486 0.648367 0.670836 K\n0.648367 0.094486 0.170836 K\n0.125431 0.504768 0.057547 K\n0.504768 0.125431 0.557547 K\n0.579799 0.524036 0.807623 Se\n0.524036 0.579799 0.307623 Se\n0.669431 0.143124 0.845999 Se\n0.143124 0.669431 0.345999 Se\n0.618030 0.610159 0.594285 Se\n0.610159 0.618030 0.094285 Se\n0.043833 0.087488 0.845070 Se\n0.087488 0.043833 0.345070 Se\n0.157485 0.057783 0.698939 O\n0.057783 0.157485 0.198939 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Se",
"O"
],
"chemical_system": "K-O-Se",
"density": 3.014108808222842,
"density_atomic": 0.030987452957161266,
"volume": 451.7957645423249,
"volume_molar": 19.43412634889784,
"formula_full": "K4 Se8 O2",
"formula_reduced": "K2Se4O",
"formula_anonymous": "AB2C4",
"energy": -53.78832605,
"energy_per_atom": -3.8420232892857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.41432605,
"band_gap": 0.9023,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009564,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.265000Z",
"spacegroup": 9
},
{
"id": "mp-1220544",
"created_at": "2022-09-04T14:46:07.628046Z",
"structure_string": "Nd4 Y4 Fe56 B4\n1.0\n8.771461 0.000000 0.000000\n0.000000 8.771461 0.000000\n0.000000 0.000000 12.081795\nNd Y Fe B\n4 4 56 4\ndirect\n0.234897 0.765103 0.500000 Nd\n0.765103 0.234897 0.500000 Nd\n0.265103 0.265103 0.000000 Nd\n0.734897 0.734897 0.000000 Nd\n0.644594 0.644594 0.500000 Y\n0.355406 0.355406 0.500000 Y\n0.855406 0.144594 0.000000 Y\n0.144594 0.855406 0.000000 Y\n0.182225 0.817775 0.252946 Fe\n0.817775 0.182225 0.252946 Fe\n0.317775 0.317775 0.752946 Fe\n0.682225 0.682225 0.752946 Fe\n0.817775 0.182225 0.747054 Fe\n0.182225 0.817775 0.747054 Fe\n0.682225 0.682225 0.247054 Fe\n0.317775 0.317775 0.247054 Fe\n0.402955 0.597045 0.298116 Fe\n0.597045 0.402955 0.298116 Fe\n0.097045 0.097045 0.798116 Fe\n0.902955 0.902955 0.798116 Fe\n0.597045 0.402955 0.701884 Fe\n0.402955 0.597045 0.701884 Fe\n0.902955 0.902955 0.201884 Fe\n0.097045 0.097045 0.201884 Fe\n0.140844 0.536047 0.324197 Fe\n0.859156 0.463953 0.324197 Fe\n0.359156 0.036047 0.824197 Fe\n0.640844 0.963953 0.824197 Fe\n0.859156 0.463953 0.675803 Fe\n0.140844 0.536047 0.675803 Fe\n0.640844 0.963953 0.175803 Fe\n0.359156 0.036047 0.175803 Fe\n0.536047 0.140844 0.324197 Fe\n0.463953 0.859156 0.324197 Fe\n0.036047 0.359156 0.824197 Fe\n0.963953 0.640844 0.824197 Fe\n0.463953 0.859156 0.675803 Fe\n0.536047 0.140844 0.675803 Fe\n0.963953 0.640844 0.175803 Fe\n0.036047 0.359156 0.175803 Fe\n0.500000 0.500000 0.114766 Fe\n0.000000 0.000000 0.614766 Fe\n0.500000 0.500000 0.885234 Fe\n0.000000 0.000000 0.385234 Fe\n0.932505 0.724535 0.372712 Fe\n0.067495 0.275465 0.372712 Fe\n0.567495 0.224535 0.872712 Fe\n0.432505 0.775465 0.872712 Fe\n0.067495 0.275465 0.627288 Fe\n0.932505 0.724535 0.627288 Fe\n0.432505 0.775465 0.127288 Fe\n0.567495 0.224535 0.127288 Fe\n0.724535 0.932505 0.372712 Fe\n0.275465 0.067495 0.372712 Fe\n0.224535 0.567495 0.872712 Fe\n0.775465 0.432505 0.872712 Fe\n0.275465 0.067495 0.627288 Fe\n0.724535 0.932505 0.627288 Fe\n0.775465 0.432505 0.127288 Fe\n0.224535 0.567495 0.127288 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.875046 0.875046 0.500000 B\n0.124954 0.124954 0.500000 B\n0.624954 0.375046 0.000000 B\n0.375046 0.624954 0.000000 B\n",
"nsites": 68,
"nelements": 4,
"elements": [
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"Y",
"Fe",
"B"
],
"chemical_system": "B-Fe-Nd-Y",
"density": 7.329793286786578,
"density_atomic": 0.07315324180115258,
"volume": 929.5555237981074,
"volume_molar": 8.232226777276077,
"formula_full": "Nd4 Y4 Fe56 B4",
"formula_reduced": "NdYFe14B",
"formula_anonymous": "ABCD14",
"energy": -551.25990976,
"energy_per_atom": -8.10676337882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.25990976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 124.9992309,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.799000Z",
"spacegroup": 136
},
{
"id": "mp-1193010",
"created_at": "2022-09-04T14:46:04.984924Z",
"structure_string": "Gd2 Mn17 C3\n1.0\n4.849230 -4.301492 0.000000\n4.849230 4.301492 0.000000\n1.033607 0.000000 6.399181\nGd Mn C\n2 17 3\ndirect\n0.650163 0.650163 0.650163 Gd\n0.349837 0.349837 0.349837 Gd\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.721045 0.278955 0.000000 Mn\n0.000000 0.721045 0.278955 Mn\n0.278955 0.000000 0.721045 Mn\n0.000000 0.278955 0.721045 Mn\n0.721045 0.000000 0.278955 Mn\n0.278955 0.721045 0.000000 Mn\n0.338437 0.338437 0.867223 Mn\n0.867223 0.338437 0.338437 Mn\n0.338437 0.867223 0.338437 Mn\n0.661563 0.661563 0.132777 Mn\n0.132777 0.661563 0.661563 Mn\n0.661563 0.132777 0.661563 Mn\n0.906384 0.906384 0.906384 Mn\n0.093616 0.093616 0.093616 Mn\n0.500000 0.500000 0.000000 C\n0.000000 0.500000 0.500000 C\n0.500000 0.000000 0.500000 C\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Gd",
"Mn",
"C"
],
"chemical_system": "C-Gd-Mn",
"density": 7.9896870268390545,
"density_atomic": 0.08240933090426214,
"volume": 266.9600609372522,
"volume_molar": 7.307595746646865,
"formula_full": "Gd2 Mn17 C3",
"formula_reduced": "Gd2Mn17C3",
"formula_anonymous": "A2B3C17",
"energy": -203.43547948,
"energy_per_atom": -9.24706724909091,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -203.43547948,
"band_gap": 0.0,
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"total_magnetization": 7.6866867,
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"updated_at": "2021-11-28T01:37:22.201000Z",
"spacegroup": 166
}
]
}