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{
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{
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"structure_string": "Ba2 H4 S10 O12\n1.0\n5.566806 0.000000 0.000000\n-0.018776 10.268220 0.000000\n-1.042947 -3.610030 11.265130\nBa H S O\n2 4 10 12\ndirect\n0.753852 0.213217 0.399435 Ba\n0.246148 0.786783 0.600565 Ba\n0.279870 0.260008 0.534589 H\n0.720130 0.739992 0.465411 H\n0.593690 0.127510 0.122242 H\n0.406310 0.872490 0.877758 H\n0.246368 0.925005 0.319178 S\n0.753632 0.074995 0.680822 S\n0.246016 0.447487 0.320224 S\n0.753984 0.552513 0.679776 S\n0.197773 0.461635 0.142590 S\n0.802227 0.538365 0.857410 S\n0.409378 0.622679 0.139201 S\n0.590622 0.377321 0.860799 S\n0.194823 0.784638 0.141774 S\n0.805177 0.215362 0.858226 S\n0.156072 0.859024 0.401173 O\n0.843928 0.140976 0.598827 O\n0.090486 0.325613 0.303252 O\n0.909514 0.674387 0.696748 O\n0.160290 0.572478 0.401855 O\n0.839710 0.427522 0.598145 O\n0.096646 0.036565 0.301823 O\n0.903354 0.963435 0.698177 O\n0.502787 0.424067 0.345969 O\n0.497213 0.575933 0.654031 O\n0.494915 0.036968 0.655503 O\n0.505085 0.963032 0.344497 O\n",
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"formula_full": "Ba2 H4 S10 O12",
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{
"id": "mp-697044",
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"structure_string": "Ba2 H6 Os1\n1.0\n0.000000 4.061848 4.061848\n4.061848 0.000000 4.061848\n4.061848 4.061848 0.000000\nBa H Os\n2 6 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.785332 0.785332 0.214668 H\n0.214668 0.785332 0.214668 H\n0.785332 0.214668 0.214668 H\n0.214668 0.214668 0.785332 H\n0.785332 0.214668 0.785332 H\n0.214668 0.785332 0.785332 H\n0.000000 0.000000 0.000000 Os\n",
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"spacegroup": 225
},
{
"id": "mp-1193583",
"created_at": "2022-09-04T14:44:25.210008Z",
"structure_string": "Ba4 Ho8 S16\n1.0\n4.039319 0.000000 0.000000\n0.000000 12.282854 0.000000\n0.000000 0.000000 14.525753\nBa Ho S\n4 8 16\ndirect\n0.250000 0.756273 0.339369 Ba\n0.250000 0.256273 0.160631 Ba\n0.750000 0.243727 0.660631 Ba\n0.750000 0.743727 0.839369 Ba\n0.250000 0.431447 0.391301 Ho\n0.250000 0.931447 0.108699 Ho\n0.750000 0.568553 0.608699 Ho\n0.750000 0.068553 0.891301 Ho\n0.250000 0.422250 0.898041 Ho\n0.250000 0.922250 0.601959 Ho\n0.750000 0.577750 0.101959 Ho\n0.750000 0.077750 0.398041 Ho\n0.250000 0.208108 0.837218 S\n0.250000 0.708108 0.662782 S\n0.750000 0.791892 0.162782 S\n0.750000 0.291892 0.337218 S\n0.250000 0.123901 0.522332 S\n0.250000 0.623901 0.977668 S\n0.750000 0.876099 0.477668 S\n0.750000 0.376099 0.022332 S\n0.250000 0.021593 0.282847 S\n0.250000 0.521593 0.217153 S\n0.750000 0.978407 0.717153 S\n0.750000 0.478407 0.782847 S\n0.250000 0.420531 0.576295 S\n0.250000 0.920531 0.923705 S\n0.750000 0.579469 0.423705 S\n0.750000 0.079469 0.076295 S\n",
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{
"id": "mp-1198408",
"created_at": "2022-09-04T14:45:40.272596Z",
"structure_string": "Ba8 H4 Ru12 O40\n1.0\n0.000000 0.000000 -7.160957\n0.000000 -10.078335 0.000000\n-12.337890 0.000000 0.000000\nBa H Ru O\n8 4 12 40\ndirect\n0.472366 0.411539 0.356542 Ba\n0.972366 0.588461 0.143458 Ba\n0.527634 0.088461 0.856542 Ba\n0.027634 0.911539 0.643458 Ba\n0.527529 0.621714 0.638010 Ba\n0.027529 0.378286 0.861990 Ba\n0.472471 0.878286 0.138010 Ba\n0.972471 0.121714 0.361990 Ba\n0.885080 0.872015 0.226294 H\n0.385080 0.127985 0.273706 H\n0.114920 0.627985 0.726294 H\n0.614920 0.372015 0.773706 H\n0.809143 0.243861 0.101067 Ru\n0.309143 0.756139 0.398933 Ru\n0.190857 0.256139 0.601067 Ru\n0.690857 0.743861 0.898933 Ru\n0.182215 0.743077 0.910596 Ru\n0.682215 0.256923 0.589404 Ru\n0.817785 0.756923 0.410596 Ru\n0.317785 0.243077 0.089404 Ru\n0.503209 0.490055 0.995167 Ru\n0.003209 0.509945 0.504833 Ru\n0.496791 0.009945 0.495167 Ru\n0.996791 0.990055 0.004833 Ru\n0.746358 0.401059 0.016849 O\n0.246358 0.598941 0.483151 O\n0.253642 0.098941 0.516849 O\n0.753642 0.901059 0.983151 O\n0.910778 0.062036 0.141847 O\n0.410778 0.937964 0.358153 O\n0.089222 0.437964 0.641847 O\n0.589222 0.562036 0.858153 O\n0.065029 0.840659 0.407034 O\n0.565029 0.159341 0.092966 O\n0.934971 0.659341 0.907034 O\n0.434971 0.340659 0.592966 O\n0.378836 0.846043 0.542459 O\n0.878836 0.153957 0.957541 O\n0.621164 0.653957 0.042459 O\n0.121164 0.346042 0.457541 O\n0.781269 0.306827 0.238191 O\n0.281269 0.693173 0.261809 O\n0.218731 0.193173 0.738191 O\n0.718731 0.806827 0.761809 O\n0.620461 0.179573 0.445809 O\n0.120461 0.820427 0.054191 O\n0.379539 0.320427 0.945809 O\n0.879539 0.679573 0.554191 O\n0.418648 0.416876 0.132729 O\n0.918648 0.583124 0.367271 O\n0.581352 0.083124 0.632729 O\n0.081352 0.916876 0.867271 O\n0.567792 0.682577 0.404084 O\n0.067792 0.317422 0.095916 O\n0.432208 0.817423 0.904084 O\n0.932208 0.182578 0.595916 O\n0.242551 0.076903 0.024917 O\n0.742551 0.923097 0.475083 O\n0.757449 0.423097 0.524917 O\n0.257449 0.576903 0.975083 O\n0.208314 0.694103 0.748880 O\n0.708314 0.305897 0.751120 O\n0.791686 0.805897 0.248880 O\n0.291686 0.194103 0.251120 O\n",
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"formula_full": "Ba8 H4 Ru12 O40",
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"spacegroup": 19
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{
"id": "mp-695984",
"created_at": "2022-09-04T14:39:08.862252Z",
"structure_string": "Ba4 Re8 H8 O36\n1.0\n7.409223 0.000000 0.000000\n0.032336 7.638243 0.000000\n1.513099 0.072546 15.698042\nBa Re H O\n4 8 8 36\ndirect\n0.721053 0.321656 0.136746 Ba\n0.278947 0.678344 0.863254 Ba\n0.282648 0.313365 0.362744 Ba\n0.717352 0.686635 0.637256 Ba\n0.217177 0.630556 0.145691 Re\n0.782823 0.369444 0.854309 Re\n0.798072 0.637919 0.352234 Re\n0.201928 0.362081 0.647766 Re\n0.739893 0.804949 0.012749 Re\n0.260107 0.195051 0.987251 Re\n0.262708 0.801141 0.490425 Re\n0.737292 0.198859 0.509575 Re\n0.428451 0.008064 0.213301 H\n0.571549 0.991936 0.786699 H\n0.578367 0.002625 0.276327 H\n0.421633 0.997375 0.723673 H\n0.922674 0.077777 0.292397 H\n0.077326 0.922223 0.707603 H\n0.086610 0.047644 0.225569 H\n0.913390 0.952356 0.774431 H\n0.283054 0.620432 0.036462 O\n0.716946 0.379568 0.963538 O\n0.985635 0.584033 0.160773 O\n0.014365 0.415967 0.839227 O\n0.252725 0.843930 0.182690 O\n0.747275 0.156070 0.817310 O\n0.339572 0.471337 0.198455 O\n0.660428 0.528663 0.801545 O\n0.733097 0.648649 0.461224 O\n0.266903 0.351351 0.538776 O\n0.031731 0.592470 0.338373 O\n0.968269 0.407530 0.661627 O\n0.761241 0.843344 0.305898 O\n0.238759 0.156656 0.694102 O\n0.675119 0.470905 0.306617 O\n0.324881 0.529095 0.693383 O\n0.584742 0.834492 0.936520 O\n0.415258 0.165508 0.063480 O\n0.936675 0.710707 0.961978 O\n0.063325 0.289293 0.038022 O\n0.795340 0.004431 0.058114 O\n0.204660 0.995569 0.941886 O\n0.641312 0.668964 0.094564 O\n0.358688 0.331036 0.905436 O\n0.417311 0.857573 0.563268 O\n0.582689 0.142427 0.436732 O\n0.071746 0.710433 0.548318 O\n0.928254 0.289567 0.451682 O\n0.198165 0.985212 0.433299 O\n0.801835 0.014788 0.566701 O\n0.364781 0.647548 0.418555 O\n0.635219 0.352452 0.581445 O\n0.502330 0.084411 0.246451 O\n0.497670 0.915589 0.753549 O\n0.010218 0.141078 0.252998 O\n0.989782 0.858922 0.747002 O\n",
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{
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{
"id": "mp-1182388",
"created_at": "2022-09-04T14:40:39.756645Z",
"structure_string": "Ba2 V4 P4 H16 O28\n1.0\n5.006949 0.000000 -5.024300\n0.000000 14.013462 0.000000\n-0.360124 0.000000 9.684931\nBa V P H O\n2 4 4 16 28\ndirect\n0.421618 0.713223 0.425107 Ba\n0.421618 0.286777 0.925107 Ba\n0.015227 0.555293 0.626727 V\n0.015227 0.444707 0.126727 V\n0.549315 0.999114 0.822607 V\n0.549315 0.000886 0.322607 V\n0.494212 0.508219 0.646347 P\n0.494212 0.491781 0.146347 P\n0.999647 0.963782 0.328426 P\n0.999647 0.036218 0.828426 P\n0.800941 0.708454 0.402376 H\n0.800941 0.291546 0.902376 H\n0.854719 0.812606 0.314113 H\n0.854719 0.187394 0.814113 H\n0.602882 0.696164 0.158769 H\n0.602882 0.303836 0.658769 H\n0.546324 0.700802 0.859772 H\n0.546324 0.299198 0.359772 H\n0.833878 0.649720 0.000176 H\n0.833878 0.350280 0.500176 H\n0.172547 0.600702 0.961276 H\n0.172547 0.399298 0.461276 H\n0.200406 0.854983 0.701752 H\n0.200406 0.145017 0.201752 H\n0.326312 0.915341 0.901096 H\n0.326312 0.084659 0.401096 H\n0.964083 0.681177 0.619879 O\n0.964083 0.318823 0.119879 O\n0.676298 0.553519 0.635235 O\n0.676298 0.446481 0.135235 O\n0.654613 0.550330 0.337822 O\n0.654613 0.449670 0.837822 O\n0.308547 0.575948 0.966984 O\n0.308547 0.424052 0.466984 O\n0.283087 0.577236 0.599380 O\n0.283087 0.422764 0.099380 O\n0.085688 0.431358 0.673787 O\n0.085688 0.568642 0.173787 O\n0.291367 0.007189 0.505545 O\n0.291367 0.992811 0.005545 O\n0.803456 0.979498 0.816471 O\n0.803456 0.020502 0.316471 O\n0.892835 0.968817 0.123230 O\n0.892835 0.031183 0.623230 O\n0.364566 0.887966 0.825914 O\n0.364566 0.112034 0.325914 O\n0.667673 0.742782 0.261051 O\n0.667673 0.257218 0.761051 O\n0.735425 0.711718 0.929967 O\n0.735425 0.288282 0.429967 O\n0.035043 0.856245 0.395320 O\n0.035043 0.143755 0.895320 O\n0.482690 0.105834 0.846868 O\n0.482690 0.894166 0.346868 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Ba",
"V",
"P",
"H",
"O"
],
"chemical_system": "Ba-H-O-P-V",
"density": 2.70694355194644,
"density_atomic": 0.08254550464680871,
"volume": 654.1846249659786,
"volume_molar": 7.295540545505433,
"formula_full": "Ba2 V4 P4 H16 O28",
"formula_reduced": "BaV2P2(H4O7)2",
"formula_anonymous": "AB2C2D8E14",
"energy": -362.30363272,
"energy_per_atom": -6.709326531851851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.26763272,
"band_gap": 2.4038,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997297,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.811000Z",
"spacegroup": 7
}
]
}