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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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{
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"structure_string": "Ba8 Ag8 Sb8 S24 O8\n1.0\n8.784031 0.000000 0.000000\n0.000000 9.129850 0.000000\n0.000000 0.000000 19.042523\nBa Ag Sb S O\n8 8 8 24 8\ndirect\n0.705334 0.264727 0.708437 Ba\n0.294666 0.764727 0.291563 Ba\n0.205334 0.764727 0.791563 Ba\n0.794666 0.264727 0.208437 Ba\n0.073623 0.055886 0.550737 Ba\n0.926377 0.555886 0.449263 Ba\n0.573623 0.555886 0.949263 Ba\n0.426377 0.055886 0.050737 Ba\n0.092700 0.525880 0.142707 Ag\n0.907300 0.025880 0.857293 Ag\n0.592700 0.025880 0.357293 Ag\n0.407300 0.525880 0.642707 Ag\n0.060664 0.990438 0.145274 Ag\n0.939336 0.490438 0.854726 Ag\n0.560664 0.490438 0.354726 Ag\n0.439336 0.990438 0.645274 Ag\n0.541857 0.255891 0.507019 Sb\n0.458143 0.755891 0.492981 Sb\n0.041857 0.755891 0.992981 Sb\n0.958143 0.255891 0.007019 Sb\n0.175693 0.258555 0.754520 Sb\n0.824307 0.758555 0.245480 Sb\n0.675693 0.758555 0.745480 Sb\n0.324307 0.258555 0.254520 Sb\n0.200546 0.766957 0.103663 S\n0.799454 0.266957 0.896337 S\n0.700546 0.266957 0.396337 S\n0.299454 0.766957 0.603663 S\n0.321456 0.254934 0.642581 S\n0.678544 0.754934 0.357419 S\n0.821456 0.754934 0.857419 S\n0.178544 0.254934 0.142581 S\n0.677846 0.061294 0.569904 S\n0.322154 0.561294 0.430096 S\n0.177846 0.561294 0.930096 S\n0.822154 0.061294 0.069904 S\n0.653543 0.468570 0.569149 S\n0.346457 0.968570 0.430851 S\n0.153543 0.968570 0.930851 S\n0.846457 0.468570 0.069149 S\n0.003522 0.052768 0.725333 S\n0.996478 0.552768 0.274667 S\n0.503522 0.552768 0.774667 S\n0.496478 0.052768 0.225333 S\n0.011506 0.465754 0.724974 S\n0.988494 0.965754 0.275026 S\n0.511506 0.965754 0.775026 S\n0.488494 0.465754 0.224974 S\n0.509114 0.337225 0.037320 O\n0.490886 0.837225 0.962680 O\n0.009114 0.837225 0.462680 O\n0.990886 0.337225 0.537320 O\n0.512298 0.783232 0.028590 O\n0.487702 0.283232 0.971410 O\n0.012298 0.283232 0.471410 O\n0.987702 0.783232 0.528590 O\n",
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{
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{
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},
{
"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,
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"elements": [
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"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",
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"energy_uncorrected": -20.19225095,
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"updated_at": "2021-11-28T01:36:41.932000Z",
"spacegroup": 164
},
{
"id": "mp-1228614",
"created_at": "2022-09-04T14:42:42.283632Z",
"structure_string": "Ba4 Ag16 S14\n1.0\n4.439610 0.000000 0.000000\n0.000000 10.993936 0.000000\n0.000000 0.000000 16.150186\nBa Ag S\n4 16 14\ndirect\n0.257299 0.877133 0.363069 Ba\n0.257299 0.877133 0.636931 Ba\n0.757299 0.122867 0.136931 Ba\n0.757299 0.122867 0.863069 Ba\n0.752835 0.478770 0.395183 Ag\n0.752835 0.478770 0.604817 Ag\n0.252835 0.521230 0.104817 Ag\n0.252835 0.521230 0.895183 Ag\n0.766210 0.196693 0.356041 Ag\n0.766210 0.196693 0.643959 Ag\n0.266210 0.803307 0.143959 Ag\n0.266210 0.803307 0.856041 Ag\n0.255775 0.368306 0.290180 Ag\n0.255775 0.368306 0.709820 Ag\n0.755775 0.631694 0.209820 Ag\n0.755775 0.631694 0.790180 Ag\n0.247810 0.577601 0.500000 Ag\n0.747810 0.422399 0.000000 Ag\n0.172225 0.187663 0.500000 Ag\n0.672225 0.812337 0.000000 Ag\n0.243848 0.576982 0.348080 S\n0.243848 0.576982 0.651920 S\n0.743848 0.423018 0.151920 S\n0.743848 0.423018 0.848080 S\n0.762460 0.799091 0.500000 S\n0.262460 0.200909 0.000000 S\n0.756717 0.995561 0.500000 S\n0.256717 0.004439 0.000000 S\n0.257835 0.145729 0.278651 S\n0.257835 0.145729 0.721349 S\n0.757835 0.854271 0.221349 S\n0.757835 0.854271 0.778651 S\n0.660183 0.299047 0.500000 S\n0.160183 0.700953 0.000000 S\n",
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"elements": [
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],
"chemical_system": "Ag-Ba-S",
"density": 5.738495647681808,
"density_atomic": 0.043132374091303355,
"volume": 788.2710079447103,
"volume_molar": 13.961996961382715,
"formula_full": "Ba4 Ag16 S14",
"formula_reduced": "Ba2Ag8S7",
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"total_magnetization": 0.0030458,
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"updated_at": "2021-11-28T01:35:58.502000Z",
"spacegroup": 31
}
]
}