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{
"id": "mp-1187991",
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"structure_string": "Yb6 P2\n1.0\n6.621897 0.008710 -0.002964\n-3.303406 5.741928 0.001827\n-0.002356 0.000338 5.212722\nYb P\n6 2\ndirect\n0.175372 0.351001 0.250021 Yb\n0.649129 0.824751 0.250073 Yb\n0.175425 0.824662 0.249937 Yb\n0.824482 0.648664 0.749966 Yb\n0.351281 0.175477 0.749925 Yb\n0.824437 0.175527 0.750085 Yb\n0.333261 0.666701 0.749897 P\n0.666617 0.333220 0.250093 P\n",
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{
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"structure_string": "Pr4 I4 Cl4 O52\n1.0\n7.167653 0.000000 0.000000\n0.000000 13.236863 0.000000\n0.000000 5.605228 12.112072\nPr I Cl O\n4 4 4 52\ndirect\n0.877341 0.816742 0.003307 Pr\n0.122659 0.183258 0.996693 Pr\n0.377341 0.683258 0.996693 Pr\n0.622659 0.316742 0.003307 Pr\n0.379193 0.900915 0.083588 I\n0.620807 0.099085 0.916412 I\n0.879193 0.599085 0.916412 I\n0.120807 0.400915 0.083588 I\n0.723256 0.876307 0.464793 Cl\n0.276744 0.123693 0.535207 Cl\n0.223256 0.623693 0.535207 Cl\n0.776744 0.376307 0.464793 Cl\n0.582441 0.859106 0.547781 O\n0.417559 0.140894 0.452219 O\n0.082441 0.640894 0.452219 O\n0.917559 0.359106 0.547781 O\n0.315485 0.499476 0.075161 O\n0.684515 0.500524 0.924839 O\n0.815485 0.000524 0.924839 O\n0.184515 0.999476 0.075161 O\n0.559068 0.799645 0.066124 O\n0.440932 0.200355 0.933876 O\n0.059068 0.700355 0.933876 O\n0.940932 0.299645 0.066124 O\n0.687578 0.974966 0.364514 O\n0.312422 0.025034 0.635486 O\n0.187578 0.525034 0.635486 O\n0.812422 0.474966 0.364514 O\n0.734167 0.777609 0.439923 O\n0.265833 0.222391 0.560077 O\n0.234167 0.722391 0.560077 O\n0.765833 0.277609 0.439923 O\n0.369142 0.827883 0.230603 O\n0.630858 0.172117 0.769397 O\n0.869142 0.672117 0.769397 O\n0.130858 0.327883 0.230603 O\n0.916830 0.812126 0.243539 O\n0.083170 0.187874 0.756461 O\n0.416830 0.687874 0.756461 O\n0.583170 0.312126 0.243539 O\n0.580921 0.004969 0.081938 O\n0.419079 0.995031 0.918062 O\n0.080921 0.495031 0.918062 O\n0.919079 0.504969 0.081938 O\n0.911654 0.726293 0.227845 O\n0.088346 0.273707 0.772155 O\n0.411654 0.773707 0.772155 O\n0.588346 0.226293 0.227845 O\n0.701589 0.533468 0.669676 O\n0.298411 0.466532 0.330324 O\n0.201589 0.966532 0.330324 O\n0.798411 0.033468 0.669676 O\n0.342558 0.561873 0.269814 O\n0.657442 0.438127 0.730186 O\n0.842558 0.938127 0.730186 O\n0.157442 0.061873 0.269814 O\n0.909654 0.883518 0.508449 O\n0.090346 0.116482 0.491551 O\n0.409654 0.616482 0.491551 O\n0.590346 0.383518 0.508449 O\n0.205331 0.816171 0.038812 O\n0.794669 0.183829 0.961188 O\n0.705331 0.683829 0.961188 O\n0.294669 0.316171 0.038812 O\n",
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"formula_full": "Pr4 I4 Cl4 O52",
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"spacegroup": 14
},
{
"id": "mp-1235169",
"created_at": "2022-09-04T14:48:30.608576Z",
"structure_string": "Ba4 Li1 Rh4 O12\n1.0\n5.905716 -0.066742 -0.123346\n-3.010673 5.083872 0.122317\n-0.194748 0.109997 9.984847\nBa Li Rh O\n4 1 4 12\ndirect\n0.668913 0.331778 0.736155 Ba\n0.282736 0.717402 0.286192 Ba\n0.972899 0.028053 0.517373 Ba\n0.028137 0.970865 0.981611 Ba\n0.467790 0.530132 0.117524 Li\n0.357249 0.642013 0.889715 Rh\n0.643085 0.357322 0.384507 Rh\n0.703050 0.295800 0.112783 Rh\n0.317336 0.683080 0.615612 Rh\n0.180974 0.365584 0.741399 O\n0.809832 0.191182 0.290420 O\n0.373957 0.195334 0.224066 O\n0.634553 0.817584 0.741984 O\n0.192724 0.808496 0.771834 O\n0.803749 0.625257 0.223820 O\n0.439979 0.041499 0.512992 O\n0.556198 0.437863 0.958965 O\n0.555929 0.915663 0.039542 O\n0.458525 0.538293 0.476828 O\n0.959355 0.563278 0.512582 O\n0.082616 0.443521 0.039097 O\n",
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{
"id": "mp-727994",
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"structure_string": "Sn16 P12 C4 N12 O48\n1.0\n9.188920 0.000000 0.000000\n0.000000 9.188920 0.000000\n0.000000 0.000000 21.021039\nSn P C N O\n16 12 4 12 48\ndirect\n0.112725 0.083687 0.276815 Sn\n0.887275 0.916313 0.776815 Sn\n0.083687 0.887275 0.526815 Sn\n0.916313 0.112725 0.026815 Sn\n0.550707 0.073565 0.435005 Sn\n0.449293 0.926435 0.935005 Sn\n0.073565 0.449293 0.685005 Sn\n0.926435 0.550707 0.185005 Sn\n0.156809 0.333128 0.484656 Sn\n0.843191 0.666872 0.984656 Sn\n0.333128 0.843191 0.734656 Sn\n0.666872 0.156809 0.234656 Sn\n0.573856 0.633897 0.495317 Sn\n0.426144 0.366103 0.995317 Sn\n0.633897 0.426144 0.745317 Sn\n0.366103 0.573856 0.245317 Sn\n0.915133 0.568671 0.547519 P\n0.084867 0.431329 0.047519 P\n0.568671 0.084867 0.797519 P\n0.431329 0.915133 0.297519 P\n0.916550 0.097694 0.413179 P\n0.083450 0.902306 0.913179 P\n0.097694 0.083450 0.663179 P\n0.902306 0.916550 0.163179 P\n0.422251 0.397339 0.389161 P\n0.577749 0.602661 0.889161 P\n0.397339 0.577749 0.639161 P\n0.602661 0.422251 0.139161 P\n0.639154 0.110309 0.602197 C\n0.360846 0.889691 0.102197 C\n0.110309 0.360846 0.852197 C\n0.889691 0.639154 0.352197 C\n0.672198 0.968931 0.614616 N\n0.327802 0.031069 0.114616 N\n0.968931 0.327802 0.864616 N\n0.031069 0.672198 0.364616 N\n0.501411 0.161222 0.611429 N\n0.498589 0.838778 0.111429 N\n0.161222 0.498589 0.861429 N\n0.838778 0.501411 0.361429 N\n0.743486 0.201180 0.578849 N\n0.256514 0.798820 0.078849 N\n0.201180 0.256514 0.828849 N\n0.798820 0.743486 0.328849 N\n0.982466 0.019584 0.354518 O\n0.017534 0.980416 0.854518 O\n0.019584 0.017534 0.604518 O\n0.980416 0.982466 0.104518 O\n0.754983 0.137061 0.398755 O\n0.245017 0.862939 0.898755 O\n0.137061 0.245017 0.648755 O\n0.862939 0.754983 0.148755 O\n0.262310 0.437502 0.408012 O\n0.737690 0.562498 0.908012 O\n0.437502 0.737690 0.658012 O\n0.562498 0.262310 0.158012 O\n0.004458 0.921477 0.221699 O\n0.995542 0.078523 0.721699 O\n0.921477 0.995542 0.471699 O\n0.078523 0.004458 0.971699 O\n0.264353 0.926074 0.306573 O\n0.735647 0.073926 0.806573 O\n0.926074 0.735647 0.556573 O\n0.073926 0.264353 0.056573 O\n0.528486 0.442748 0.442734 O\n0.471514 0.557252 0.942734 O\n0.442748 0.471514 0.692734 O\n0.557252 0.528486 0.192734 O\n0.512385 0.923066 0.362154 O\n0.487615 0.076934 0.862154 O\n0.923066 0.487615 0.612154 O\n0.076934 0.512385 0.112154 O\n0.041129 0.521668 0.501889 O\n0.958871 0.478332 0.001889 O\n0.521668 0.958871 0.751889 O\n0.478332 0.041129 0.251889 O\n0.767837 0.528334 0.517051 O\n0.232163 0.471666 0.017051 O\n0.528334 0.232163 0.767051 O\n0.471666 0.767837 0.267051 O\n0.000574 0.242740 0.424564 O\n0.999426 0.757260 0.924564 O\n0.242740 0.999426 0.674564 O\n0.757260 0.000574 0.174564 O\n0.433627 0.228852 0.381051 O\n0.566373 0.771148 0.881051 O\n0.228852 0.566373 0.631051 O\n0.771148 0.433627 0.131051 O\n0.461225 0.471211 0.325457 O\n0.538775 0.528789 0.825457 O\n0.471211 0.538775 0.575457 O\n0.528789 0.461225 0.075457 O\n",
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"formula_full": "Sn16 P12 C4 N12 O48",
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{
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"structure_string": "Zn2 Sn6 P6 O26\n1.0\n6.600138 0.000000 0.000000\n0.000000 8.255306 0.000000\n0.000000 0.896869 11.035220\nZn Sn P O\n2 6 6 26\ndirect\n0.750000 0.411341 0.128508 Zn\n0.250000 0.588659 0.871492 Zn\n0.250000 0.655459 0.222626 Sn\n0.750000 0.344541 0.777374 Sn\n0.250000 0.214310 0.444794 Sn\n0.500000 0.000000 0.000000 Sn\n0.750000 0.785690 0.555206 Sn\n0.000000 0.000000 0.000000 Sn\n0.250000 0.788579 0.502457 P\n0.750000 0.211421 0.497543 P\n0.250000 0.275201 0.763461 P\n0.750000 0.724799 0.236539 P\n0.750000 0.653470 0.875566 P\n0.250000 0.346530 0.124434 P\n0.750000 0.599108 0.741843 O\n0.566999 0.241943 0.410217 O\n0.250000 0.211623 0.637342 O\n0.546190 0.740768 0.895683 O\n0.750000 0.341455 0.592822 O\n0.750000 0.135809 0.873800 O\n0.250000 0.658545 0.407178 O\n0.046190 0.259232 0.104317 O\n0.250000 0.958932 0.433044 O\n0.750000 0.041068 0.566956 O\n0.070416 0.397247 0.783967 O\n0.250000 0.864191 0.126200 O\n0.570416 0.602753 0.216033 O\n0.750000 0.481416 0.951860 O\n0.750000 0.788377 0.362658 O\n0.453810 0.259232 0.104317 O\n0.933001 0.241943 0.410217 O\n0.433001 0.758057 0.589783 O\n0.429584 0.397247 0.783967 O\n0.250000 0.400892 0.258157 O\n0.750000 0.869663 0.141194 O\n0.250000 0.130337 0.858806 O\n0.929584 0.602753 0.216033 O\n0.953810 0.740768 0.895683 O\n0.066999 0.758057 0.589783 O\n0.250000 0.518584 0.048140 O\n",
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{
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{
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"structure_string": "La2 Co4 As2 N2\n1.0\n1.885143 -5.531313 0.000000\n1.885143 5.531313 0.000000\n0.000000 0.000000 6.957496\nLa Co As N\n2 4 2 2\ndirect\n0.543305 0.456695 0.250000 La\n0.456695 0.543305 0.750000 La\n0.836320 0.163680 0.447331 Co\n0.163680 0.836320 0.552669 Co\n0.836320 0.163680 0.052669 Co\n0.163680 0.836320 0.947331 Co\n0.269835 0.730165 0.250000 As\n0.730165 0.269835 0.750000 As\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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{
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"created_at": "2022-09-04T14:48:30.235395Z",
"structure_string": "Ba4 S20 O80\n1.0\n5.016293 0.000000 0.000000\n0.000000 11.674022 0.000000\n0.000000 0.000000 29.525127\nBa S O\n4 20 80\ndirect\n0.551907 0.099834 0.596213 Ba\n0.948093 0.900166 0.096213 Ba\n0.051907 0.400166 0.403787 Ba\n0.448093 0.599834 0.903787 Ba\n0.999018 0.893367 0.533411 S\n0.500982 0.106633 0.033411 S\n0.499018 0.606633 0.466589 S\n0.000982 0.393367 0.966589 S\n0.440874 0.388215 0.677532 S\n0.059126 0.611785 0.177532 S\n0.940874 0.111785 0.322468 S\n0.559126 0.888215 0.822468 S\n0.974834 0.074163 0.699297 S\n0.525166 0.925837 0.199297 S\n0.474834 0.425837 0.300703 S\n0.025166 0.574163 0.800703 S\n0.568079 0.759349 0.644656 S\n0.931921 0.240651 0.144656 S\n0.068079 0.740651 0.355344 S\n0.431921 0.259349 0.855344 S\n0.012255 0.349193 0.545574 S\n0.487745 0.650807 0.045574 S\n0.512255 0.150807 0.454426 S\n0.987745 0.849193 0.954426 S\n0.462462 0.683427 0.608369 O\n0.037538 0.316573 0.108369 O\n0.962462 0.816573 0.391631 O\n0.537538 0.183427 0.891631 O\n0.097434 0.981081 0.565707 O\n0.402566 0.018919 0.065707 O\n0.597434 0.518919 0.434293 O\n0.902566 0.481081 0.934293 O\n0.085491 0.101561 0.654127 O\n0.414509 0.898439 0.154127 O\n0.585491 0.398439 0.345873 O\n0.914509 0.601561 0.845873 O\n0.553641 0.299052 0.648003 O\n0.946359 0.700948 0.148003 O\n0.053641 0.200948 0.351997 O\n0.446359 0.799052 0.851997 O\n0.422624 0.730941 0.687091 O\n0.077376 0.269059 0.187091 O\n0.922624 0.769059 0.312909 O\n0.577376 0.230941 0.812909 O\n0.121422 0.908491 0.488043 O\n0.378578 0.091509 0.988043 O\n0.621422 0.591509 0.511957 O\n0.878578 0.408491 0.011957 O\n0.629028 0.484665 0.683514 O\n0.870972 0.515335 0.183514 O\n0.129028 0.015335 0.316486 O\n0.370972 0.984665 0.816486 O\n0.530277 0.880023 0.631643 O\n0.969723 0.119977 0.131643 O\n0.030277 0.619977 0.368357 O\n0.469723 0.380023 0.868357 O\n0.598961 0.143272 0.502004 O\n0.901039 0.856728 0.002004 O\n0.098961 0.356728 0.497996 O\n0.401039 0.643272 0.997996 O\n0.103749 0.242355 0.567014 O\n0.396251 0.757645 0.067014 O\n0.603749 0.257645 0.432986 O\n0.896251 0.742355 0.932986 O\n0.716507 0.360373 0.549614 O\n0.783493 0.639627 0.049614 O\n0.216507 0.139627 0.450386 O\n0.283493 0.860373 0.950386 O\n0.705509 0.896671 0.531523 O\n0.794491 0.103329 0.031523 O\n0.205509 0.603329 0.468477 O\n0.294491 0.396671 0.968477 O\n0.186473 0.433393 0.658129 O\n0.313527 0.566607 0.158129 O\n0.686473 0.066607 0.341871 O\n0.813527 0.933393 0.841871 O\n0.101757 0.971740 0.719866 O\n0.398243 0.028260 0.219866 O\n0.601757 0.528260 0.280134 O\n0.898243 0.471740 0.780134 O\n0.371280 0.341540 0.722936 O\n0.128720 0.658460 0.222936 O\n0.871280 0.158460 0.277064 O\n0.628720 0.841540 0.777064 O\n0.682656 0.060993 0.695996 O\n0.817344 0.939007 0.195996 O\n0.182656 0.439007 0.304004 O\n0.317344 0.560993 0.804004 O\n0.112463 0.452579 0.570431 O\n0.387537 0.547421 0.070431 O\n0.612463 0.047421 0.429569 O\n0.887537 0.952579 0.929569 O\n0.086909 0.776283 0.547201 O\n0.413091 0.223717 0.047201 O\n0.586909 0.723717 0.452799 O\n0.913091 0.276283 0.952799 O\n0.852391 0.732850 0.652760 O\n0.647609 0.267150 0.152760 O\n0.352391 0.767150 0.347240 O\n0.147609 0.232850 0.847240 O\n0.036180 0.167262 0.732618 O\n0.463820 0.832738 0.232618 O\n0.536180 0.332738 0.267382 O\n0.963820 0.667262 0.767382 O\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Ba",
"S",
"O"
],
"chemical_system": "Ba-O-S",
"density": 2.372735487322974,
"density_atomic": 0.060150350445558345,
"volume": 1729.0007328241531,
"volume_molar": 10.011813256932887,
"formula_full": "Ba4 S20 O80",
"formula_reduced": "Ba(SO4)5",
"formula_anonymous": "AB5C20",
"energy": -635.72162687,
"energy_per_atom": -6.1127079506730775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -580.76162687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0028576,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:51.828000Z",
"spacegroup": 19
}
]
}