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{
"id": "mp-1226621",
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"structure_string": "Ce1 Ga3 Ag1\n1.0\n4.345808 0.000000 0.000000\n0.000000 4.345808 0.000000\n2.172904 2.172904 5.412284\nCe Ga Ag\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.386717 0.386717 0.226566 Ga\n0.613283 0.613283 0.773434 Ga\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ag\n",
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{
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{
"id": "mp-613327",
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"structure_string": "Fe2 B4 W4\n1.0\n5.690617 0.000000 0.000000\n0.000000 5.690617 0.000000\n0.000000 0.000000 3.233936\nFe B W\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.884190 0.384190 0.000000 B\n0.384190 0.115810 0.000000 B\n0.115810 0.615810 0.000000 B\n0.615810 0.884190 0.000000 B\n0.177910 0.322090 0.500000 W\n0.677910 0.177910 0.500000 W\n0.322090 0.822090 0.500000 W\n0.822090 0.677910 0.500000 W\n",
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{
"id": "mp-1992",
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"structure_string": "Pu10 Ru6\n1.0\n-5.411437 5.411437 2.834548\n5.411437 -5.411437 2.834548\n5.411437 5.411437 -2.834548\nPu Ru\n10 6\ndirect\n0.718086 0.587956 0.306041 Pu\n0.281914 0.412044 0.693959 Pu\n0.587956 0.281914 0.869870 Pu\n0.412044 0.718086 0.130130 Pu\n0.087956 0.218086 0.306041 Pu\n0.781914 0.087956 0.869870 Pu\n0.218086 0.912044 0.130130 Pu\n0.912044 0.781914 0.693959 Pu\n0.750000 0.250000 0.500000 Pu\n0.250000 0.750000 0.500000 Pu\n0.147222 0.647222 0.794443 Ru\n0.352779 0.147222 0.500000 Ru\n0.647222 0.852779 0.500000 Ru\n0.852779 0.352779 0.205557 Ru\n0.750000 0.750000 0.000000 Ru\n0.250000 0.250000 0.000000 Ru\n",
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{
"id": "mp-11193",
"created_at": "2022-09-04T14:39:08.096502Z",
"structure_string": "V2 Au2 S4\n1.0\n1.612737 -2.793343 0.000000\n1.612737 2.793343 0.000000\n0.000000 0.000000 15.188637\nV Au S\n2 2 4\ndirect\n0.333333 0.666667 0.250000 V\n0.666667 0.333333 0.750000 V\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.344196 S\n0.000000 0.000000 0.844196 S\n0.000000 0.000000 0.155804 S\n0.000000 0.000000 0.655804 S\n",
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{
"id": "mp-1028379",
"created_at": "2022-09-04T14:39:05.895323Z",
"structure_string": "Mg14 Ni1 Mo1\n1.0\n6.259023 -0.000000 -0.000000\n-3.129512 5.420473 0.000000\n0.000000 -0.000000 9.730772\nMg Ni Mo\n14 1 1\ndirect\n0.164823 0.832411 0.125000 Mg\n0.171683 0.835841 0.625000 Mg\n0.667589 0.335177 0.125000 Mg\n0.664159 0.328317 0.625000 Mg\n0.667589 0.832411 0.125000 Mg\n0.664159 0.835841 0.625000 Mg\n0.323145 0.176854 0.371759 Mg\n0.323145 0.176854 0.878241 Mg\n0.323145 0.646292 0.371759 Mg\n0.323145 0.646292 0.878241 Mg\n0.853708 0.176854 0.371759 Mg\n0.853708 0.176854 0.878241 Mg\n0.833333 0.666667 0.378367 Mg\n0.833333 0.666667 0.871633 Mg\n0.166667 0.333333 0.125000 Ni\n0.166667 0.333333 0.625000 Mo\n",
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{
"id": "mp-1100452",
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"structure_string": "Mg6 Si6\n1.0\n2.272683 4.963296 0.000000\n-2.272683 4.963296 0.000000\n0.000000 1.203176 9.692496\nMg Si\n6 6\ndirect\n0.090108 0.090108 0.874229 Mg\n0.909892 0.909892 0.125771 Mg\n0.442683 0.442683 0.355578 Mg\n0.557317 0.557317 0.644422 Mg\n0.206550 0.206550 0.165720 Mg\n0.793450 0.793450 0.834280 Mg\n0.258596 0.258596 0.634501 Si\n0.117633 0.117633 0.450033 Si\n0.414318 0.414318 0.915321 Si\n0.585682 0.585682 0.084679 Si\n0.741404 0.741404 0.365499 Si\n0.882367 0.882367 0.549967 Si\n",
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{
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"structure_string": "Nd1 Nb4 O12\n1.0\n3.928255 -3.967743 0.000000\n3.928255 3.967743 0.000000\n0.000000 0.000000 7.957072\nNd Nb O\n1 4 12\ndirect\n0.258148 0.741852 0.000000 Nd\n0.249516 0.247030 0.740936 Nb\n0.752970 0.750484 0.740936 Nb\n0.752970 0.750484 0.259064 Nb\n0.249516 0.247030 0.259064 Nb\n0.210219 0.212859 0.500000 O\n0.787141 0.789781 0.500000 O\n0.012695 0.987305 0.802874 O\n0.012695 0.987305 0.197126 O\n0.282446 0.297347 0.000000 O\n0.702653 0.717554 0.000000 O\n0.489288 0.990369 0.772080 O\n0.009631 0.510712 0.227920 O\n0.489288 0.990369 0.227920 O\n0.009631 0.510712 0.772080 O\n0.493446 0.506554 0.728417 O\n0.493446 0.506554 0.271583 O\n",
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{
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{
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"structure_string": "Ca2 Ti4 S8\n1.0\n0.000000 5.369059 5.369059\n5.369059 0.000000 5.369059\n5.369059 5.369059 0.000000\nCa Ti S\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Ca\n0.125000 0.125000 0.125000 Ti\n0.625000 0.125000 0.125000 Ti\n0.125000 0.625000 0.125000 Ti\n0.125000 0.125000 0.625000 Ti\n0.358877 0.358877 0.358877 S\n0.326630 0.891123 0.891123 S\n0.891123 0.891123 0.326630 S\n0.891123 0.326630 0.891123 S\n0.358877 0.358877 0.923370 S\n0.358877 0.923370 0.358877 S\n0.891123 0.891123 0.891123 S\n0.923370 0.358877 0.358877 S\n",
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{
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"id": "mp-1518602",
"created_at": "2022-09-04T14:39:12.749873Z",
"structure_string": "Sr1 Ca1 Tb1 Ni1 O6\n1.0\n-0.000000 -4.033036 -4.033036\n4.033036 0.000000 -4.033036\n4.033036 -4.033036 -0.000000\nSr Ca Tb Ni O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Tb\n-0.000000 -0.000000 -0.000000 Ni\n0.770767 0.229233 0.229233 O\n0.229233 0.770767 0.770767 O\n0.770767 0.229233 0.770767 O\n0.229233 0.770767 0.229233 O\n0.770767 0.770767 0.229233 O\n0.229233 0.229233 0.770767 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Tb",
"Ni",
"O"
],
"chemical_system": "Ca-Ni-O-Sr-Tb",
"density": 5.585597978946614,
"density_atomic": 0.07622083608796236,
"volume": 131.1977211645847,
"volume_molar": 7.900911442443601,
"formula_full": "Sr1 Ca1 Tb1 Ni1 O6",
"formula_reduced": "SrCaTbNiO6",
"formula_anonymous": "ABCDE6",
"energy": -67.80848771,
"energy_per_atom": -6.780848771,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.14548771,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.388000Z",
"spacegroup": 216
}
]
}