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{
"id": "mp-1181529",
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"structure_string": "K1 Li6 Bi1 O6\n1.0\n6.465089 6.599969 3.909678\n-2.672937 4.461817 4.074834\n-2.554220 -5.941244 1.382214\nK Li Bi O\n1 6 1 6\ndirect\n0.000000 0.500000 0.000000 K\n0.550892 0.174810 0.653498 Li\n0.897394 0.174810 0.346502 Li\n0.686439 0.000000 0.372879 Li\n0.449108 0.825190 0.346502 Li\n0.102606 0.825190 0.653498 Li\n0.313561 0.000000 0.627121 Li\n0.000000 0.000000 0.000000 Bi\n0.095499 0.882150 0.383967 O\n0.711532 0.882150 0.616033 O\n0.205339 0.714699 0.000000 O\n0.904501 0.117850 0.616033 O\n0.288468 0.117850 0.383967 O\n0.794661 0.285301 0.000000 O\n",
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{
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"structure_string": "Pu4 B16 Os4\n1.0\n5.992085 0.000000 0.000000\n0.000000 11.612736 0.000000\n0.000000 0.000000 3.539620\nPu B Os\n4 16 4\ndirect\n0.626411 0.350051 0.000000 Pu\n0.373589 0.649949 0.000000 Pu\n0.126411 0.149949 0.000000 Pu\n0.873589 0.850051 0.000000 Pu\n0.786537 0.187028 0.500000 B\n0.213463 0.812972 0.500000 B\n0.286537 0.312972 0.500000 B\n0.713463 0.687028 0.500000 B\n0.865107 0.031321 0.500000 B\n0.134893 0.968679 0.500000 B\n0.365107 0.468679 0.500000 B\n0.634893 0.531321 0.500000 B\n0.886051 0.453061 0.500000 B\n0.113949 0.546939 0.500000 B\n0.386051 0.046939 0.500000 B\n0.613949 0.953061 0.500000 B\n0.971443 0.308375 0.500000 B\n0.028557 0.691625 0.500000 B\n0.471443 0.191625 0.500000 B\n0.528557 0.808375 0.500000 B\n0.638140 0.092619 0.000000 Os\n0.361860 0.907381 0.000000 Os\n0.138140 0.407381 0.000000 Os\n0.861860 0.592619 0.000000 Os\n",
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{
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"structure_string": "Ba4 Mg4 Mn2 F20\n1.0\n3.005941 9.410297 0.000000\n-3.005941 9.410297 0.000000\n0.000000 2.928707 7.652052\nBa Mg Mn F\n4 4 2 20\ndirect\n0.716359 0.716359 0.693819 Ba\n0.283641 0.283641 0.306181 Ba\n0.616613 0.616613 0.275344 Ba\n0.383387 0.383387 0.724656 Ba\n0.745096 0.254904 0.000000 Mg\n0.254904 0.745096 0.000000 Mg\n0.822692 0.822692 0.013838 Mg\n0.177308 0.177308 0.986162 Mg\n0.924644 0.924644 0.445527 Mn\n0.075356 0.075356 0.554473 Mn\n0.636678 0.142661 0.023875 F\n0.363322 0.857339 0.976125 F\n0.857339 0.363322 0.976125 F\n0.142661 0.636678 0.023875 F\n0.484284 0.484284 0.173061 F\n0.515716 0.515716 0.826939 F\n0.979303 0.979303 0.171619 F\n0.020697 0.020697 0.828381 F\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.862600 0.862600 0.751460 F\n0.137400 0.137400 0.248540 F\n0.761540 0.238460 0.500000 F\n0.238460 0.761540 0.500000 F\n0.596577 0.092790 0.483409 F\n0.403423 0.907210 0.516591 F\n0.907210 0.403423 0.516591 F\n0.092790 0.596577 0.483409 F\n0.766177 0.766177 0.265122 F\n0.233823 0.233823 0.734878 F\n",
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"formula_full": "Ba4 Mg4 Mn2 F20",
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{
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"structure_string": "Co2 Ag2 O4\n1.0\n1.450983 -2.513177 0.000000\n1.450983 2.513177 0.000000\n0.000000 0.000000 12.387403\nCo Ag O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.666667 0.333333 0.750000 Ag\n0.333333 0.666667 0.250000 Ag\n0.666667 0.333333 0.577620 O\n0.333333 0.666667 0.422380 O\n0.666667 0.333333 0.922380 O\n0.333333 0.666667 0.077620 O\n",
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{
"id": "mp-1226823",
"created_at": "2022-09-04T14:40:59.841908Z",
"structure_string": "Cd1 Fe1 P2 S6\n1.0\n5.314704 3.066186 0.000000\n-5.314704 3.066186 0.000000\n0.000000 2.059692 6.784748\nCd Fe P S\n1 1 2 6\ndirect\n0.667698 0.332302 0.000000 Cd\n0.322220 0.677780 0.000000 Fe\n0.052888 0.051324 0.835490 P\n0.948676 0.947112 0.164510 P\n0.110348 0.415158 0.756285 S\n0.388456 0.048723 0.756898 S\n0.951277 0.611544 0.243102 S\n0.584842 0.889652 0.243715 S\n0.741840 0.768246 0.761944 S\n0.231754 0.258160 0.238056 S\n",
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{
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"created_at": "2022-09-04T14:40:59.845053Z",
"structure_string": "Ac1 In1 Te2\n1.0\n0.000000 4.047931 4.047931\n4.047931 0.000000 4.047931\n4.047931 4.047931 0.000000\nAc In Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Te\n0.750000 0.750000 0.750000 Te\n",
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{
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"structure_string": "Zn4 O6 F2\n1.0\n3.111491 0.000000 0.000000\n0.000000 4.623256 0.000000\n0.000000 0.000000 10.294542\nZn O F\n4 6 2\ndirect\n0.000000 0.268091 0.358396 Zn\n0.500000 0.181837 0.635764 Zn\n0.500000 0.818163 0.135764 Zn\n0.000000 0.731909 0.858396 Zn\n0.000000 0.405178 0.545689 O\n0.500000 0.052091 0.443563 O\n0.500000 0.947909 0.943563 O\n0.000000 0.594822 0.045689 O\n0.000000 0.050984 0.196708 O\n0.000000 0.949016 0.696708 O\n0.500000 0.459390 0.793880 F\n0.500000 0.540610 0.293880 F\n",
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{
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"structure_string": "Ca2 Sb4 O10\n1.0\n3.878342 0.000000 0.000000\n0.000000 5.161833 0.000000\n0.000000 0.000000 13.453519\nCa Sb O\n2 4 10\ndirect\n0.500000 0.605275 0.000000 Ca\n0.000000 0.394725 0.500000 Ca\n0.000000 0.076861 0.860211 Sb\n0.500000 0.923139 0.639789 Sb\n0.500000 0.923139 0.360211 Sb\n0.000000 0.076861 0.139789 Sb\n0.500000 0.078087 0.500000 O\n0.000000 0.921913 0.000000 O\n0.500000 0.950653 0.839443 O\n0.000000 0.049347 0.660557 O\n0.500000 0.950653 0.160557 O\n0.000000 0.049347 0.339443 O\n0.000000 0.436659 0.105495 O\n0.500000 0.563341 0.394505 O\n0.500000 0.563341 0.605495 O\n0.000000 0.436659 0.894505 O\n",
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"structure_string": "Er2 Cd1 In1\n1.0\n0.000000 3.723764 3.723764\n3.723764 0.000000 3.723764\n3.723764 3.723764 0.000000\nEr Cd In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 In\n",
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"structure_string": "Ag4 H12 Pd2 S4 N4 O12\n1.0\n0.000000 -5.922286 0.000000\n-6.926011 0.000000 2.294223\n0.011450 0.000000 -10.769241\nAg H Pd S N O\n4 12 2 4 4 12\ndirect\n0.262056 0.558063 0.351201 Ag\n0.762056 0.441937 0.148799 Ag\n0.737944 0.441937 0.648799 Ag\n0.237944 0.558063 0.851201 Ag\n0.806694 0.150549 0.387667 H\n0.306694 0.849451 0.112333 H\n0.193306 0.849451 0.612333 H\n0.693306 0.150549 0.887667 H\n0.672973 0.976381 0.272212 H\n0.172973 0.023619 0.227788 H\n0.327027 0.023619 0.727788 H\n0.827027 0.976381 0.772212 H\n0.555407 0.193415 0.331465 H\n0.055407 0.806585 0.168535 H\n0.444593 0.806585 0.668535 H\n0.944593 0.193415 0.831465 H\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.765035 0.753340 0.463020 S\n0.265035 0.246660 0.036980 S\n0.234965 0.246660 0.536980 S\n0.734965 0.753340 0.963020 S\n0.651023 0.092061 0.355377 N\n0.151023 0.907939 0.144623 N\n0.348977 0.907939 0.644623 N\n0.848977 0.092061 0.855377 N\n0.652569 0.563439 0.385483 O\n0.152569 0.436561 0.114517 O\n0.347431 0.436561 0.614517 O\n0.847431 0.563439 0.885483 O\n0.966872 0.782955 0.386255 O\n0.466872 0.217045 0.113745 O\n0.033128 0.217045 0.613745 O\n0.533128 0.782955 0.886255 O\n0.840495 0.738004 0.593449 O\n0.340495 0.261996 0.906551 O\n0.159505 0.261996 0.406551 O\n0.659505 0.738004 0.093449 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Ag",
"H",
"Pd",
"S",
"N",
"O"
],
"chemical_system": "Ag-H-N-O-Pd-S",
"density": 3.88341159971347,
"density_atomic": 0.08605555835059249,
"volume": 441.5751954706639,
"volume_molar": 6.997968376970664,
"formula_full": "Ag4 H12 Pd2 S4 N4 O12",
"formula_reduced": "Ag2H6PdS2(NO3)2",
"formula_anonymous": "AB2C2D2E6F6",
"energy": -207.55196284,
"energy_per_atom": -5.461893758947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.86396284,
"band_gap": 1.8949,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.699000Z",
"spacegroup": 14
}
]
}