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{
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{
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{
"id": "mp-1239135",
"created_at": "2022-09-04T14:45:18.260665Z",
"structure_string": "Ta2 Cr6 Cu4 S16\n1.0\n5.725678 0.000000 0.000000\n0.000000 7.079615 0.000000\n0.000000 0.000000 12.073606\nTa Cr Cu S\n2 6 4 16\ndirect\n0.769423 0.500000 0.751458 Ta\n0.230577 0.500000 0.251458 Ta\n0.253324 0.753226 0.001250 Cr\n0.746676 0.753226 0.501250 Cr\n0.746676 0.246774 0.501250 Cr\n0.253324 0.246774 0.001250 Cr\n0.731845 0.000000 0.246868 Cr\n0.268155 0.000000 0.746868 Cr\n0.860009 0.500000 0.093653 Cu\n0.655499 0.000000 0.911429 Cu\n0.344501 0.000000 0.411429 Cu\n0.139991 0.500000 0.593653 Cu\n0.012874 0.761562 0.169676 S\n0.482876 0.743154 0.831847 S\n0.517124 0.743154 0.331847 S\n0.987126 0.761562 0.669676 S\n0.987126 0.238438 0.669676 S\n0.517124 0.256846 0.331847 S\n0.482876 0.256846 0.831847 S\n0.012874 0.238438 0.169676 S\n0.489943 0.000000 0.081409 S\n0.011456 0.500000 0.914255 S\n0.988544 0.500000 0.414255 S\n0.510057 0.000000 0.581409 S\n0.471127 0.500000 0.081285 S\n0.046022 0.000000 0.914098 S\n0.953978 0.000000 0.414098 S\n0.528873 0.500000 0.581285 S\n",
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{
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{
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"updated_at": "2021-11-28T01:37:04.644000Z",
"spacegroup": 216
},
{
"id": "mp-6467",
"created_at": "2022-09-04T14:45:18.425110Z",
"structure_string": "Na4 Cu2 P4 O14\n1.0\n2.919210 7.419887 0.000000\n-2.919210 7.419887 0.000000\n0.000000 3.419383 7.379276\nNa Cu P O\n4 2 4 14\ndirect\n0.913686 0.629984 0.299483 Na\n0.370016 0.086314 0.200517 Na\n0.086314 0.370016 0.700517 Na\n0.629984 0.913686 0.799483 Na\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.442890 0.766677 0.656205 P\n0.233323 0.557110 0.843795 P\n0.557110 0.233323 0.343795 P\n0.766677 0.442890 0.156205 P\n0.476477 0.523523 0.750000 O\n0.523523 0.476477 0.250000 O\n0.276779 0.941434 0.799733 O\n0.058566 0.723221 0.700267 O\n0.723221 0.058566 0.200267 O\n0.941434 0.276779 0.299733 O\n0.699775 0.675373 0.601554 O\n0.324627 0.300225 0.898446 O\n0.300225 0.324627 0.398446 O\n0.675373 0.699775 0.101554 O\n0.889966 0.313971 0.991470 O\n0.686029 0.110034 0.508530 O\n0.110034 0.686029 0.008530 O\n0.313971 0.889966 0.491470 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Na-O-P",
"density": 2.9449510128598346,
"density_atomic": 0.07507664599227634,
"volume": 319.6733109583644,
"volume_molar": 8.021323649193837,
"formula_full": "Na4 Cu2 P4 O14",
"formula_reduced": "Na2CuP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -161.69287058,
"energy_per_atom": -6.737202940833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.07487058,
"band_gap": 0.4979,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9994645,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.558000Z",
"spacegroup": 15
}
]
}