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{
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{
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"spacegroup": 63
},
{
"id": "mp-569114",
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"structure_string": "Ba1 Ag2 Sn1 Se4\n1.0\n-3.599526 3.810360 4.291017\n3.599526 -3.810360 4.291017\n3.599526 3.810360 -4.291017\nBa Ag Sn Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.309619 0.809619 0.500000 Ag\n0.690381 0.190381 0.500000 Ag\n0.500000 0.500000 0.000000 Sn\n0.521463 0.531623 0.400910 Se\n0.478537 0.879447 0.010160 Se\n0.130712 0.120553 0.599090 Se\n0.869288 0.468377 0.989840 Se\n",
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},
{
"id": "mp-984720",
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"structure_string": "Ba2 Ag1 Sb1\n1.0\n0.000000 4.196577 4.196577\n4.196577 0.000000 4.196577\n4.196577 4.196577 0.000000\nBa Ag Sb\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n",
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"spacegroup": 225
},
{
"id": "mp-11213",
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"structure_string": "Ba2 Ag2 Sb2\n1.0\n2.879630 -4.987666 0.000000\n2.879630 4.987666 0.000000\n0.000000 0.000000 6.950222\nBa Ag Sb\n2 2 2\ndirect\n0.333333 0.666667 0.250000 Ba\n0.666667 0.333333 0.750000 Ba\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n",
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},
{
"id": "mp-1205316",
"created_at": "2022-09-04T14:40:52.776225Z",
"structure_string": "Ba2 Ag2 Sb2\n1.0\n2.455585 -4.253198 0.000000\n2.455585 4.253198 0.000000\n0.000000 0.000000 9.386243\nBa Ag Sb\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.250000 Ag\n0.666667 0.333333 0.750000 Ag\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n",
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{
"id": "mp-29682",
"created_at": "2022-09-04T14:41:49.637060Z",
"structure_string": "Ba4 Ag32 S20\n1.0\n17.713660 0.000000 0.000000\n0.000000 7.877608 0.000000\n0.000000 2.842594 8.633264\nBa Ag S\n4 32 20\ndirect\n0.750000 0.561089 0.253031 Ba\n0.250000 0.438911 0.746969 Ba\n0.750000 0.599844 0.713786 Ba\n0.250000 0.400156 0.286214 Ba\n0.838293 0.053874 0.130146 Ag\n0.161707 0.946126 0.869854 Ag\n0.450972 0.685781 0.788755 Ag\n0.950972 0.314219 0.211245 Ag\n0.549028 0.314219 0.211245 Ag\n0.661707 0.053874 0.130146 Ag\n0.494362 0.938441 0.354218 Ag\n0.994362 0.061559 0.645782 Ag\n0.505638 0.061559 0.645782 Ag\n0.005638 0.938441 0.354218 Ag\n0.448971 0.629554 0.152869 Ag\n0.948971 0.370446 0.847131 Ag\n0.551029 0.370446 0.847131 Ag\n0.051029 0.629554 0.152869 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.096819 0.258808 0.072540 Ag\n0.596819 0.741192 0.927460 Ag\n0.903181 0.741192 0.927460 Ag\n0.403181 0.258808 0.072540 Ag\n0.163148 0.887643 0.220334 Ag\n0.663148 0.112357 0.779666 Ag\n0.836852 0.112357 0.779666 Ag\n0.336852 0.887643 0.220334 Ag\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.159742 0.898926 0.542154 Ag\n0.659742 0.101074 0.457846 Ag\n0.840258 0.101074 0.457846 Ag\n0.340258 0.898926 0.542154 Ag\n0.049028 0.685781 0.788755 Ag\n0.338293 0.946126 0.869854 Ag\n0.134656 0.632617 0.455052 S\n0.634656 0.367383 0.544948 S\n0.865344 0.367383 0.544948 S\n0.365344 0.632617 0.455052 S\n0.846521 0.394506 0.027473 S\n0.346521 0.605494 0.972527 S\n0.750000 0.877952 0.932281 S\n0.250000 0.122048 0.067719 S\n0.069251 0.227877 0.357333 S\n0.569251 0.772123 0.642667 S\n0.930749 0.772123 0.642667 S\n0.430749 0.227877 0.357333 S\n0.750000 0.905120 0.379334 S\n0.250000 0.094880 0.620666 S\n0.071408 0.231007 0.797119 S\n0.571408 0.768993 0.202881 S\n0.928592 0.768993 0.202881 S\n0.428592 0.231007 0.797119 S\n0.153479 0.605494 0.972527 S\n0.653479 0.394506 0.027473 S\n",
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{
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{
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{
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{
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{
"id": "mp-1046965",
"created_at": "2022-09-04T14:45:09.771314Z",
"structure_string": "Ba1 Zn1 Ag4 O8\n1.0\n2.887104 -5.000611 0.000000\n2.887104 5.000611 0.000000\n0.000000 0.000000 7.159190\nBa Zn Ag O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.708797 Ag\n0.666667 0.333333 0.708797 Ag\n0.333333 0.666667 0.291203 Ag\n0.666667 0.333333 0.291203 Ag\n0.279319 0.279319 0.678900 O\n0.720681 0.000000 0.678900 O\n0.000000 0.720681 0.678900 O\n0.720681 0.720681 0.321100 O\n0.000000 0.279319 0.321100 O\n0.279319 0.000000 0.321100 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"Ag",
"O"
],
"chemical_system": "Ag-Ba-O-Zn",
"density": 6.122671187006906,
"density_atomic": 0.06772494347882126,
"volume": 206.71851877407678,
"volume_molar": 8.892057269687092,
"formula_full": "Ba1 Zn1 Ag4 O8",
"formula_reduced": "BaZn(AgO2)4",
"formula_anonymous": "ABC4D8",
"energy": -63.91538668000001,
"energy_per_atom": -4.565384762857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.41938668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.626000Z",
"spacegroup": 162
}
]
}