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{
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{
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{
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{
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"structure_string": "Ba4 Ag4 P12 O36\n1.0\n6.072151 0.000000 0.000000\n0.000000 11.309948 0.000000\n0.000000 0.000000 12.471077\nBa Ag P O\n4 4 12 36\ndirect\n0.097612 0.108750 0.080768 Ba\n0.597612 0.391250 0.919232 Ba\n0.902388 0.608750 0.419232 Ba\n0.402388 0.891250 0.580768 Ba\n0.103113 0.483329 0.133580 Ag\n0.603113 0.016671 0.866420 Ag\n0.896887 0.983329 0.366420 Ag\n0.396887 0.516671 0.633580 Ag\n0.110475 0.847100 0.856291 P\n0.610475 0.652900 0.143709 P\n0.889525 0.347100 0.643709 P\n0.389525 0.152900 0.356291 P\n0.913490 0.707283 0.685646 P\n0.413490 0.792717 0.314354 P\n0.086510 0.207283 0.814354 P\n0.586510 0.292717 0.185646 P\n0.108666 0.587538 0.868306 P\n0.608666 0.912462 0.131694 P\n0.891334 0.087538 0.631694 P\n0.391334 0.412462 0.368306 P\n0.013579 0.935468 0.931694 O\n0.513579 0.564532 0.068306 O\n0.986421 0.435468 0.568306 O\n0.486421 0.064532 0.431694 O\n0.325935 0.870384 0.800823 O\n0.825935 0.629616 0.199177 O\n0.674065 0.370384 0.699177 O\n0.174065 0.129616 0.300823 O\n0.694184 0.704015 0.630284 O\n0.194184 0.795985 0.369716 O\n0.305816 0.204015 0.869716 O\n0.805816 0.295985 0.130284 O\n0.113325 0.703715 0.613118 O\n0.613325 0.796285 0.386882 O\n0.886675 0.203715 0.886882 O\n0.386675 0.296285 0.113118 O\n0.327269 0.552894 0.821143 O\n0.827269 0.947106 0.178857 O\n0.672731 0.052894 0.678857 O\n0.172731 0.447106 0.321143 O\n0.383737 0.280472 0.417517 O\n0.883737 0.219528 0.582483 O\n0.616263 0.780472 0.082483 O\n0.116263 0.719528 0.917517 O\n0.576844 0.178227 0.263360 O\n0.076844 0.321773 0.736640 O\n0.423156 0.678227 0.236640 O\n0.923156 0.821773 0.763360 O\n0.575028 0.398636 0.273252 O\n0.075028 0.101364 0.726748 O\n0.424972 0.898636 0.226748 O\n0.924972 0.601364 0.773252 O\n0.494850 0.494254 0.449177 O\n0.994850 0.005746 0.550823 O\n0.505150 0.994254 0.050823 O\n0.005150 0.505746 0.949177 O\n",
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{
"id": "mp-622268",
"created_at": "2022-09-04T14:42:58.084593Z",
"structure_string": "Ba4 Zn2 Ag4 Se4 O4\n1.0\n3.079753 -10.023134 0.000000\n3.079753 10.023134 0.000000\n0.000000 0.000000 6.182058\nBa Zn Ag Se O\n4 2 4 4 4\ndirect\n0.911455 0.088545 0.500000 Ba\n0.411455 0.588545 0.000000 Ba\n0.588545 0.411455 0.000000 Ba\n0.088545 0.911455 0.500000 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.997980 0.497980 0.750000 Ag\n0.502020 0.002020 0.250000 Ag\n0.497980 0.997980 0.750000 Ag\n0.002020 0.502020 0.250000 Ag\n0.663363 0.336637 0.500000 Se\n0.163363 0.836637 0.000000 Se\n0.836637 0.163363 0.000000 Se\n0.336637 0.663363 0.500000 Se\n0.786679 0.786679 0.216590 O\n0.213321 0.213321 0.783410 O\n0.286679 0.286679 0.283410 O\n0.713321 0.713321 0.716590 O\n",
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"formula_full": "Ba4 Zn2 Ag4 Se4 O4",
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{
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{
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{
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"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",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"Ag",
"S"
],
"chemical_system": "Ag-Ba-S",
"density": 6.399014067819422,
"density_atomic": 0.04648473238004648,
"volume": 1204.69662043355,
"volume_molar": 12.955093966691303,
"formula_full": "Ba4 Ag32 S20",
"formula_reduced": "BaAg8S5",
"formula_anonymous": "AB5C8",
"energy": -210.58606292,
"energy_per_atom": -3.760465409285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.52606292,
"band_gap": 0.4565999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.960000Z",
"spacegroup": 11
},
{
"id": "mp-8579",
"created_at": "2022-09-04T14:44:30.503764Z",
"structure_string": "Ba1 Ag2 S2\n1.0\n2.212560 -3.832266 0.000000\n2.212560 3.832266 0.000000\n0.000000 0.000000 7.280965\nBa Ag S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.374715 Ag\n0.333333 0.666667 0.625285 Ag\n0.666667 0.333333 0.743559 S\n0.333333 0.666667 0.256441 S\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Ag",
"S"
],
"chemical_system": "Ag-Ba-S",
"density": 5.6106978939165835,
"density_atomic": 0.04049490295229715,
"volume": 123.47232949020726,
"volume_molar": 14.871354963102542,
"formula_full": "Ba1 Ag2 S2",
"formula_reduced": "Ba(AgS)2",
"formula_anonymous": "AB2C2",
"energy": -21.19825095,
"energy_per_atom": -4.23965019,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.19225095,
"band_gap": 0.8761000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.932000Z",
"spacegroup": 164
}
]
}