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{
"id": "mp-1198273",
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"structure_string": "Sr4 P44 H112 N36\n1.0\n0.000000 0.000000 -9.985881\n0.000000 -14.124910 0.000000\n-19.472406 0.000000 0.000000\nSr P H N\n4 44 112 36\ndirect\n0.066095 0.334613 0.180089 Sr\n0.566095 0.665387 0.819911 Sr\n0.566095 0.834613 0.319911 Sr\n0.066095 0.165387 0.680089 Sr\n0.454352 0.129590 0.809175 P\n0.954352 0.870409 0.190825 P\n0.954352 0.629591 0.690825 P\n0.454352 0.370410 0.309175 P\n0.754983 0.351510 0.955001 P\n0.254983 0.648490 0.044999 P\n0.254983 0.851510 0.544999 P\n0.754983 0.148490 0.455001 P\n0.536544 0.042503 0.890981 P\n0.036544 0.957497 0.109019 P\n0.036544 0.542503 0.609019 P\n0.536544 0.457497 0.390981 P\n0.429276 0.253146 0.967980 P\n0.929276 0.746854 0.032020 P\n0.929276 0.753146 0.532020 P\n0.429276 0.246854 0.467980 P\n0.403601 0.096409 0.973254 P\n0.903601 0.903591 0.026746 P\n0.903601 0.596409 0.526746 P\n0.403601 0.403591 0.473254 P\n0.735643 0.108238 0.917790 P\n0.235643 0.891762 0.082210 P\n0.235643 0.608238 0.582210 P\n0.735643 0.391762 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H\n0.295846 0.038513 0.603477 H\n0.369942 0.411932 0.170142 H\n0.869942 0.588068 0.829858 H\n0.869942 0.911932 0.329858 H\n0.369942 0.088068 0.670142 H\n0.359562 0.355170 0.097098 H\n0.859562 0.644830 0.902902 H\n0.859562 0.855170 0.402902 H\n0.359562 0.144830 0.597098 H\n0.202880 0.497780 0.273442 H\n0.702880 0.502220 0.726558 H\n0.702880 0.997780 0.226558 H\n0.202880 0.002220 0.773442 H\n0.142831 0.558675 0.208136 H\n0.642831 0.441325 0.791864 H\n0.642831 0.058675 0.291864 H\n0.142831 0.941325 0.708136 H\n0.047687 0.534672 0.274072 H\n0.547687 0.465328 0.725928 H\n0.547687 0.034672 0.225928 H\n0.047687 0.965328 0.774072 H\n0.044355 0.105409 0.410740 H\n0.544355 0.894591 0.589260 H\n0.544355 0.605409 0.089260 H\n0.044355 0.394591 0.910740 H\n0.084554 0.050577 0.339815 H\n0.584554 0.949423 0.660185 H\n0.584554 0.550577 0.160185 H\n0.084554 0.449423 0.839815 H\n0.117882 0.002577 0.413701 H\n0.617882 0.997423 0.586299 H\n0.617882 0.502577 0.086299 H\n0.117882 0.497423 0.913701 H\n0.905588 0.177566 0.202962 N\n0.405588 0.822434 0.797037 N\n0.405588 0.677566 0.297038 N\n0.905588 0.322434 0.702963 N\n0.066262 0.239694 0.056429 N\n0.566262 0.760306 0.943571 N\n0.566262 0.739694 0.443571 N\n0.066262 0.260306 0.556429 N\n0.984839 0.468741 0.083584 N\n0.484839 0.531259 0.916416 N\n0.484839 0.968741 0.416416 N\n0.984839 0.031259 0.583584 N\n0.811729 0.399871 0.214039 N\n0.311729 0.600129 0.785961 N\n0.311729 0.899871 0.285961 N\n0.811729 0.100129 0.714039 N\n0.086903 0.307971 0.321684 N\n0.586903 0.692029 0.678316 N\n0.586903 0.807971 0.178316 N\n0.086903 0.192029 0.821684 N\n0.248697 0.184692 0.201023 N\n0.748697 0.815308 0.798977 N\n0.748697 0.684692 0.298977 N\n0.248697 0.315308 0.701023 N\n0.307282 0.398820 0.129474 N\n0.807282 0.601180 0.870526 N\n0.807282 0.898820 0.370526 N\n0.307282 0.101180 0.629474 N\n0.120177 0.506720 0.242946 N\n0.620177 0.493280 0.757054 N\n0.620177 0.006720 0.257054 N\n0.120177 0.993280 0.742946 N\n0.118270 0.066083 0.388001 N\n0.618270 0.933917 0.611999 N\n0.618270 0.566083 0.111999 N\n0.118270 0.433917 0.888001 N\n",
"nsites": 196,
"nelements": 4,
"elements": [
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],
"chemical_system": "H-N-P-Sr",
"density": 1.4089588683896193,
"density_atomic": 0.07136156728306987,
"volume": 2746.5764481114456,
"volume_molar": 8.43891325440202,
"formula_full": "Sr4 P44 H112 N36",
"formula_reduced": "SrP11H28N9",
"formula_anonymous": "AB9C11D28",
"energy": -1000.20342622,
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"energy_uncorrected": -987.20742622,
"band_gap": 1.9877,
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"updated_at": "2021-11-28T01:36:32.791000Z",
"spacegroup": 33
},
{
"id": "mp-707931",
"created_at": "2022-09-04T14:43:44.320815Z",
"structure_string": "H12 Os16 C48 Cl4 O48\n1.0\n16.887751 0.000000 0.000000\n0.000000 9.647522 0.000000\n0.000000 7.976109 13.002361\nH Os C Cl O\n12 16 48 4 48\ndirect\n0.280586 0.495681 0.342000 H\n0.219414 0.495681 0.842000 H\n0.719414 0.504319 0.658000 H\n0.780586 0.504319 0.158000 H\n0.230800 0.007222 0.498623 H\n0.269200 0.007222 0.998623 H\n0.769200 0.992778 0.501377 H\n0.730800 0.992778 0.001377 H\n0.252439 0.253649 0.271738 H\n0.247561 0.253649 0.771738 H\n0.747561 0.746351 0.728262 H\n0.752439 0.746351 0.228262 H\n0.350411 0.353459 0.430601 Os\n0.149589 0.353459 0.930601 Os\n0.649589 0.646541 0.569399 Os\n0.850411 0.646541 0.069399 Os\n0.301428 0.100096 0.389965 Os\n0.198572 0.100096 0.889965 Os\n0.698572 0.899904 0.610035 Os\n0.801428 0.899904 0.110035 Os\n0.155840 0.144054 0.490455 Os\n0.344160 0.144054 0.990455 Os\n0.844160 0.855946 0.509545 Os\n0.655840 0.855946 0.009545 Os\n0.208833 0.408231 0.290750 Os\n0.291167 0.408231 0.790750 Os\n0.791167 0.591769 0.709250 Os\n0.708833 0.591769 0.209250 Os\n0.370427 0.532095 0.450074 C\n0.129573 0.532095 0.950074 C\n0.629573 0.467905 0.549926 C\n0.870427 0.467905 0.049926 C\n0.420416 0.429740 0.319370 C\n0.079584 0.429740 0.819370 C\n0.579584 0.570260 0.680630 C\n0.920416 0.570260 0.180630 C\n0.424765 0.205384 0.530624 C\n0.075235 0.205384 0.030624 C\n0.575235 0.794616 0.469376 C\n0.924765 0.794616 0.969376 C\n0.386201 0.150900 0.294899 C\n0.113799 0.150900 0.794899 C\n0.613799 0.849100 0.705101 C\n0.886201 0.849100 0.205101 C\n0.363565 0.942557 0.502742 C\n0.136435 0.942557 0.002742 C\n0.636435 0.057443 0.497258 C\n0.863565 0.057443 0.997258 C\n0.253418 0.953433 0.355233 C\n0.246582 0.953433 0.855233 C\n0.746582 0.046567 0.644767 C\n0.753418 0.046567 0.144767 C\n0.070554 0.277643 0.489866 C\n0.429446 0.277643 0.989866 C\n0.929446 0.722357 0.510134 C\n0.570554 0.722357 0.010134 C\n0.094531 0.061481 0.425865 C\n0.405469 0.061481 0.925865 C\n0.905469 0.938519 0.574135 C\n0.594531 0.938519 0.074135 C\n0.135342 0.960737 0.625791 C\n0.364658 0.960737 0.125791 C\n0.864658 0.039263 0.374209 C\n0.635342 0.039263 0.874209 C\n0.124122 0.363864 0.227071 C\n0.375878 0.363864 0.727071 C\n0.875878 0.636136 0.772929 C\n0.624122 0.636136 0.272929 C\n0.145764 0.559616 0.307057 C\n0.354236 0.559616 0.807057 C\n0.854236 0.440384 0.692943 C\n0.645764 0.440384 0.192943 C\n0.260959 0.559615 0.163938 C\n0.239041 0.559615 0.663938 C\n0.739041 0.440385 0.836062 C\n0.760959 0.440385 0.336062 C\n0.248381 0.251524 0.568995 Cl\n0.251619 0.251524 0.068995 Cl\n0.751619 0.748476 0.431005 Cl\n0.748381 0.748476 0.931005 Cl\n0.384700 0.639877 0.460957 O\n0.115300 0.639877 0.960957 O\n0.615300 0.360123 0.539043 O\n0.884700 0.360123 0.039043 O\n0.460766 0.486718 0.246850 O\n0.039234 0.486718 0.746850 O\n0.539234 0.513282 0.753150 O\n0.960766 0.513282 0.253150 O\n0.468748 0.117982 0.594230 O\n0.031252 0.117982 0.094230 O\n0.531252 0.882018 0.405770 O\n0.968748 0.882018 0.905770 O\n0.435694 0.172322 0.236294 O\n0.064306 0.172322 0.736294 O\n0.564306 0.827678 0.763706 O\n0.935694 0.827678 0.263706 O\n0.401124 0.841829 0.570202 O\n0.098876 0.841829 0.070202 O\n0.598876 0.158171 0.429798 O\n0.901124 0.158171 0.929798 O\n0.228440 0.864217 0.332737 O\n0.271560 0.864217 0.832737 O\n0.771560 0.135783 0.667263 O\n0.728440 0.135783 0.167263 O\n0.016584 0.349896 0.491165 O\n0.483416 0.349896 0.991165 O\n0.983416 0.650104 0.508835 O\n0.516584 0.650104 0.008835 O\n0.057585 0.004264 0.388200 O\n0.442415 0.004264 0.888200 O\n0.942415 0.995736 0.611800 O\n0.557585 0.995736 0.111800 O\n0.120023 0.847494 0.705442 O\n0.379977 0.847494 0.205442 O\n0.879977 0.152506 0.294558 O\n0.620023 0.152506 0.794558 O\n0.072943 0.342282 0.184400 O\n0.427057 0.342282 0.684400 O\n0.927057 0.657718 0.815600 O\n0.572943 0.657718 0.315600 O\n0.107450 0.651929 0.315196 O\n0.392550 0.651929 0.815196 O\n0.892550 0.348071 0.684804 O\n0.607450 0.348071 0.184804 O\n0.290937 0.652781 0.086268 O\n0.209063 0.652781 0.586268 O\n0.709063 0.347219 0.913732 O\n0.790937 0.347219 0.413732 O\n",
"nsites": 128,
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"elements": [
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],
"chemical_system": "C-Cl-H-O-Os",
"density": 3.5603550155517567,
"density_atomic": 0.0604227038274826,
"volume": 2118.409006744591,
"volume_molar": 9.966685332709154,
"formula_full": "H12 Os16 C48 Cl4 O48",
"formula_reduced": "H3Os4C12ClO12",
"formula_anonymous": "AB3C4D12E12",
"energy": -1022.39450828,
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"updated_at": "2021-11-28T01:36:17.967000Z",
"spacegroup": 14
},
{
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"elements": [
"Li",
"B",
"O"
],
"chemical_system": "B-Li-O",
"density": 2.0672387128841634,
"density_atomic": 0.09313620746997865,
"volume": 1374.3312453565309,
"volume_molar": 6.465950164377441,
"formula_full": "Li12 B44 O72",
"formula_reduced": "Li3B11O18",
"formula_anonymous": "A3B11C18",
"energy": -1034.28434203,
"energy_per_atom": -8.080346422109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -984.82034203,
"band_gap": 5.5447,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.004267,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.108000Z",
"spacegroup": 14
}
]
}