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{
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{
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{
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"structure_string": "P4 S8 N12 Cl8 O8 F8\n1.0\n7.996595 0.000000 0.000000\n0.000000 8.053271 0.000000\n0.000000 1.445875 14.597404\nP S N Cl O F\n4 8 12 8 8 8\ndirect\n0.348670 0.859655 0.622020 P\n0.651330 0.140345 0.377980 P\n0.151330 0.859655 0.122020 P\n0.848670 0.140345 0.877980 P\n0.577953 0.351806 0.854327 S\n0.849542 0.200190 0.526385 S\n0.650458 0.200190 0.026385 S\n0.349542 0.799810 0.973615 S\n0.922047 0.351806 0.354327 S\n0.150458 0.799810 0.473615 S\n0.077953 0.648194 0.645673 S\n0.422047 0.648194 0.145673 S\n0.702566 0.109093 0.484506 N\n0.215834 0.752775 0.686335 N\n0.784166 0.247225 0.313665 N\n0.524512 0.293610 0.956105 N\n0.202566 0.890907 0.015494 N\n0.475488 0.706390 0.043895 N\n0.715834 0.247225 0.813665 N\n0.797434 0.109093 0.984506 N\n0.284166 0.752775 0.186335 N\n0.297434 0.890907 0.515494 N\n0.975488 0.293610 0.456105 N\n0.024512 0.706390 0.543895 N\n0.927436 0.752455 0.134045 Cl\n0.072564 0.247545 0.865955 Cl\n0.572564 0.752455 0.634045 Cl\n0.427436 0.247545 0.365955 Cl\n0.622345 0.921724 0.329863 Cl\n0.122345 0.078276 0.170137 Cl\n0.377655 0.078276 0.670137 Cl\n0.877655 0.921724 0.829863 Cl\n0.936533 0.613896 0.703317 O\n0.565478 0.107006 0.099761 O\n0.065478 0.892994 0.400239 O\n0.063467 0.386104 0.296683 O\n0.436533 0.386104 0.796683 O\n0.563467 0.613896 0.203317 O\n0.434522 0.892994 0.900239 O\n0.934522 0.107006 0.599761 O\n0.835369 0.529914 0.362876 F\n0.335369 0.470086 0.137124 F\n0.240696 0.649942 0.428072 F\n0.664631 0.529914 0.862876 F\n0.259304 0.649942 0.928072 F\n0.740696 0.350058 0.071928 F\n0.759304 0.350058 0.571928 F\n0.164631 0.470086 0.637124 F\n",
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{
"id": "mp-1189035",
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"structure_string": "Na12 N4\n1.0\n0.000000 0.000000 5.064614\n7.189902 0.000000 0.000000\n0.000000 7.704897 0.000000\nNa N\n12 4\ndirect\n0.587077 0.530032 0.250000 Na\n0.912923 0.030032 0.250000 Na\n0.412923 0.469968 0.750000 Na\n0.087077 0.969968 0.750000 Na\n0.117511 0.658876 0.066215 Na\n0.382489 0.158876 0.433785 Na\n0.882489 0.341124 0.566215 Na\n0.617511 0.841124 0.933785 Na\n0.882489 0.341124 0.933785 Na\n0.617511 0.841124 0.566215 Na\n0.117511 0.658876 0.433785 Na\n0.382489 0.158876 0.066215 Na\n0.441141 0.863821 0.250000 N\n0.058859 0.363821 0.250000 N\n0.558859 0.136179 0.750000 N\n0.941141 0.636179 0.750000 N\n",
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{
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"structure_string": "K4 Zn4 Cl12 O8\n1.0\n10.631838 0.000000 0.000000\n0.000000 6.441848 0.000000\n0.000000 2.972191 11.990418\nK Zn Cl O\n4 4 12 8\ndirect\n0.352529 0.623653 0.625819 K\n0.852529 0.376347 0.874181 K\n0.647471 0.376347 0.374181 K\n0.147471 0.623653 0.125819 K\n0.384111 0.974002 0.330652 Zn\n0.884111 0.025998 0.169348 Zn\n0.615889 0.025998 0.669348 Zn\n0.115889 0.974002 0.830652 Zn\n0.381644 0.317283 0.249569 Cl\n0.881644 0.682717 0.250431 Cl\n0.618356 0.682717 0.750431 Cl\n0.118356 0.317283 0.749569 Cl\n0.221499 0.757011 0.365339 Cl\n0.721499 0.242989 0.134661 Cl\n0.778501 0.242989 0.634661 Cl\n0.278501 0.757011 0.865339 Cl\n0.564746 0.834689 0.411324 Cl\n0.064746 0.165311 0.088676 Cl\n0.435254 0.165311 0.588676 Cl\n0.935254 0.834689 0.911324 Cl\n0.440278 0.843309 0.135092 O\n0.940278 0.156691 0.364908 O\n0.559722 0.156691 0.864908 O\n0.059722 0.843309 0.635092 O\n0.451366 0.174451 0.896756 O\n0.951366 0.825549 0.603244 O\n0.548634 0.825549 0.103244 O\n0.048634 0.174451 0.396756 O\n",
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{
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{
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B\n0.550667 0.933639 0.799499 B\n0.449333 0.066361 0.200501 B\n0.449333 0.566361 0.299499 B\n0.550667 0.433639 0.700501 B\n0.908445 0.545535 0.475061 H\n0.091555 0.454465 0.524939 H\n0.091555 0.954465 0.975061 H\n0.908445 0.045535 0.024939 H\n0.635502 0.757511 0.459303 H\n0.364497 0.242489 0.540697 H\n0.364497 0.742489 0.959303 H\n0.635502 0.257511 0.040697 H\n0.776552 0.662941 0.557098 H\n0.223448 0.337059 0.442902 H\n0.223448 0.837059 0.057098 H\n0.776552 0.162941 0.942902 H\n0.779476 0.887570 0.141561 H\n0.220524 0.112430 0.858439 H\n0.220524 0.612430 0.641561 H\n0.779476 0.387570 0.358439 H\n0.632191 0.482408 0.458798 H\n0.367809 0.517592 0.541202 H\n0.367809 0.017592 0.958798 H\n0.632191 0.982408 0.041202 H\n0.626514 0.999850 0.281863 O\n0.373486 0.000150 0.718137 O\n0.373486 0.500150 0.781863 O\n0.626514 0.499850 0.218137 O\n0.588749 0.704170 0.958768 O\n0.411251 0.295830 0.041232 O\n0.411251 0.795830 0.458768 O\n0.588749 0.204170 0.541232 O\n0.873934 0.862778 0.486525 O\n0.126066 0.137222 0.513474 O\n0.126066 0.637222 0.986526 O\n0.873934 0.362778 0.013475 O\n0.980422 0.860490 0.783803 O\n0.019578 0.139510 0.216197 O\n0.019578 0.639510 0.283803 O\n0.980422 0.360490 0.716197 O\n0.937543 0.670558 0.755333 O\n0.062457 0.329442 0.244667 O\n0.062457 0.829442 0.255333 O\n0.937543 0.170558 0.744667 O\n0.543185 0.543515 0.707627 O\n0.456815 0.456485 0.292373 O\n0.456815 0.956485 0.207627 O\n0.543185 0.043515 0.792373 O\n0.495754 0.757772 0.595257 O\n0.504246 0.242228 0.404743 O\n0.504246 0.742228 0.095257 O\n0.495754 0.257772 0.904743 O\n0.996108 0.884510 0.615355 O\n0.003892 0.115489 0.384645 O\n0.003892 0.615490 0.115355 O\n0.996108 0.384510 0.884645 O\n0.728198 0.591990 0.890665 O\n0.271802 0.408010 0.109335 O\n0.271802 0.908010 0.390665 O\n0.728198 0.091990 0.609335 O\n0.151651 0.914761 0.709505 O\n0.848349 0.085239 0.290495 O\n0.848349 0.585239 0.209505 O\n0.151651 0.414761 0.790495 O\n0.904083 0.278715 0.447724 O\n0.095917 0.721285 0.552276 O\n0.095917 0.221285 0.947724 O\n0.904083 0.778715 0.052276 O\n0.883234 0.745706 0.297103 O\n0.116766 0.254294 0.702897 O\n0.116766 0.754294 0.797103 O\n0.883234 0.245706 0.202897 O\n0.263574 0.018238 0.523380 O\n0.736426 0.981762 0.476620 O\n0.736426 0.481762 0.023380 O\n0.263574 0.518238 0.976620 O\n0.622229 0.759937 0.717244 O\n0.377771 0.240063 0.282756 O\n0.377771 0.740063 0.217244 O\n0.622229 0.259937 0.782756 O\n0.959705 0.964608 0.282298 O\n0.040295 0.035392 0.717702 O\n0.040295 0.535392 0.782298 O\n0.959705 0.464608 0.217702 O\n0.878609 0.502222 0.695954 O\n0.121391 0.497778 0.304046 O\n0.121391 0.997778 0.195954 O\n0.878609 0.002222 0.804046 O\n0.848097 0.974554 0.602526 O\n0.151903 0.025446 0.397474 O\n0.151903 0.525446 0.102526 O\n0.848097 0.474554 0.897474 O\n0.481457 0.864105 0.729931 O\n0.518543 0.135895 0.270069 O\n0.518543 0.635895 0.229931 O\n0.481457 0.364105 0.770069 O\n0.289268 0.820726 0.751741 O\n0.710732 0.179274 0.248259 O\n0.710732 0.679274 0.251741 O\n0.289268 0.320726 0.748259 O\n0.791555 0.821258 0.770557 O\n0.208445 0.178742 0.229443 O\n0.208445 0.678742 0.270557 O\n0.791555 0.321258 0.729443 O\n0.871054 0.868164 0.919236 O\n0.128946 0.131836 0.080764 O\n0.128946 0.631836 0.419236 O\n0.871054 0.368164 0.580764 O\n0.439799 0.674376 0.740977 O\n0.560201 0.325624 0.259023 O\n0.560201 0.825624 0.240977 O\n0.439799 0.174376 0.759023 O\n0.501801 0.882671 0.882046 O\n0.498199 0.117329 0.117954 O\n0.498199 0.617329 0.382046 O\n0.501801 0.382671 0.617954 O\n0.661533 0.931162 0.788566 O\n0.338467 0.068838 0.211434 O\n0.338467 0.568838 0.288566 O\n0.661533 0.431162 0.711434 O\n0.363323 0.867030 0.601197 O\n0.636677 0.132970 0.398803 O\n0.636677 0.632970 0.101197 O\n0.363323 0.367030 0.898803 O\n0.978992 0.735003 0.909632 O\n0.021008 0.264997 0.090368 O\n0.021008 0.764997 0.409632 O\n0.978992 0.235003 0.590368 O\n",
"nsites": 188,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O-Sr",
"density": 1.963793965895021,
"density_atomic": 0.07939614756827601,
"volume": 2367.8730739212638,
"volume_molar": 7.5849281664722,
"formula_full": "Sr4 Ca4 B56 H20 O104",
"formula_reduced": "SrCaB14H5O26",
"formula_anonymous": "ABC5D14E26",
"energy": -1360.12645578,
"energy_per_atom": -7.234715190319149,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1288.67845578,
"band_gap": 0.0096999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 42.9517493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.872000Z",
"spacegroup": 14
}
]
}