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{
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"structure_string": "Li8 Bi4 C8 S2 O32\n1.0\n-0.122732 7.462172 6.749217\n7.049946 0.046221 6.580292\n7.080162 7.326572 0.015966\nLi Bi C S O\n8 4 8 2 32\ndirect\n0.930572 0.334744 0.305043 Li\n0.069938 0.058773 0.667873 Li\n0.708697 0.668200 0.058776 Li\n0.353721 0.292538 0.948858 Li\n0.910331 0.941800 0.308817 Li\n0.920454 0.302096 0.931030 Li\n0.065411 0.700032 0.684095 Li\n0.307262 0.935458 0.929628 Li\n0.495108 0.494761 0.015789 Bi\n0.500189 0.002233 0.496094 Bi\n0.500743 0.516956 0.497411 Bi\n0.006808 0.501787 0.493090 Bi\n0.692906 0.292339 0.254890 C\n0.251549 0.260937 0.296904 C\n0.296000 0.682486 0.265155 C\n0.252570 0.275088 0.684098 C\n0.707497 0.334020 0.731267 C\n0.746468 0.706130 0.333487 C\n0.320800 0.706625 0.750915 C\n0.733505 0.733940 0.705673 C\n0.114802 0.135785 0.114761 S\n0.877661 0.875374 0.864692 S\n0.293957 0.072571 0.047603 O\n0.047645 0.068416 0.062808 O\n0.072434 0.321816 0.043374 O\n0.038505 0.081888 0.298611 O\n0.695665 0.150576 0.265020 O\n0.378515 0.251172 0.165062 O\n0.718460 0.413496 0.112135 O\n0.251440 0.156413 0.443632 O\n0.122443 0.382078 0.286809 O\n0.666649 0.306552 0.387167 O\n0.288893 0.711595 0.129186 O\n0.366567 0.138548 0.691787 O\n0.768614 0.584529 0.298245 O\n0.839849 0.330212 0.598390 O\n0.439860 0.637250 0.266407 O\n0.110916 0.279417 0.706193 O\n0.862192 0.732009 0.333903 O\n0.579088 0.321205 0.744349 O\n0.275499 0.411628 0.656182 O\n0.167483 0.688034 0.396463 O\n0.597892 0.796709 0.381581 O\n0.710782 0.357975 0.844835 O\n0.287829 0.709227 0.643501 O\n0.867956 0.617972 0.702993 O\n0.727080 0.862456 0.573825 O\n0.352281 0.564654 0.866389 O\n0.327844 0.842537 0.743038 O\n0.604786 0.719774 0.842574 O\n0.943906 0.935716 0.677595 O\n0.938709 0.687078 0.921610 O\n0.699541 0.911219 0.943114 O\n0.943730 0.953172 0.903731 O\n",
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{
"id": "mp-770944",
"created_at": "2022-09-04T14:44:01.595212Z",
"structure_string": "Li8 Co4 C8 S2 O32\n1.0\n9.145502 0.000000 0.000000\n-0.206285 9.154006 0.000000\n-4.466277 -4.572147 6.676386\nLi Co C S O\n8 4 8 2 32\ndirect\n0.333961 0.664462 0.748414 Li\n0.677627 0.915226 0.248636 Li\n0.918840 0.673024 0.762488 Li\n0.329400 0.083416 0.175297 Li\n0.074020 0.337219 0.254751 Li\n0.914060 0.085127 0.748660 Li\n0.322651 0.077908 0.730463 Li\n0.680091 0.339587 0.254635 Li\n0.500672 0.998043 0.498670 Co\n0.500282 0.498766 0.997928 Co\n0.999473 0.499151 0.998479 Co\n0.498994 0.499480 0.499685 Co\n0.354519 0.283573 0.572354 C\n0.716021 0.643448 0.924208 C\n0.710077 0.276547 0.925385 C\n0.721308 0.286952 0.570656 C\n0.286929 0.718090 0.067957 C\n0.280744 0.710065 0.425971 C\n0.645807 0.714538 0.424010 C\n0.283141 0.349302 0.070903 C\n0.129462 0.880958 0.760907 S\n0.872417 0.129955 0.252119 S\n0.415604 0.869749 0.213580 O\n0.343366 0.413521 0.548843 O\n0.586066 0.655053 0.949070 O\n0.638429 0.698097 0.274161 O\n0.698890 0.642897 0.776692 O\n0.068799 0.957065 0.640589 O\n0.060296 0.942948 0.890914 O\n0.856443 0.637735 0.049877 O\n0.358866 0.141709 0.443634 O\n0.693465 0.401780 0.057932 O\n0.593214 0.301266 0.435770 O\n0.069202 0.684729 0.640227 O\n0.327874 0.948454 0.891115 O\n0.136680 0.700396 0.046846 O\n0.298568 0.862355 0.451255 O\n0.862376 0.420024 0.719614 O\n0.138548 0.576465 0.274942 O\n0.862982 0.293397 0.948407 O\n0.705779 0.134904 0.548694 O\n0.672880 0.068365 0.129790 O\n0.932055 0.329937 0.372838 O\n0.404946 0.692298 0.559898 O\n0.306914 0.592204 0.939932 O\n0.653198 0.862910 0.557738 O\n0.137870 0.348796 0.942838 O\n0.945333 0.076660 0.129077 O\n0.927643 0.059625 0.377491 O\n0.298896 0.341983 0.215293 O\n0.357829 0.298348 0.719247 O\n0.414963 0.347113 0.052589 O\n0.653239 0.584820 0.446845 O\n0.578287 0.133106 0.775232 O\n",
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"formula_full": "Li8 Co4 C8 S2 O32",
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{
"id": "mp-1199187",
"created_at": "2022-09-04T14:43:56.163569Z",
"structure_string": "Zn2 H24 C4 S4 N8 Cl4 O8\n1.0\n14.472108 0.000000 0.000000\n0.000000 4.936248 0.000000\n0.000000 0.000000 9.391231\nZn H C S N Cl O\n2 24 4 4 8 4 8\ndirect\n0.000000 0.410019 0.337056 Zn\n0.500000 0.589981 0.837056 Zn\n0.630260 0.243921 0.268145 H\n0.369740 0.243921 0.268145 H\n0.869740 0.756079 0.768145 H\n0.130260 0.756079 0.768145 H\n0.587404 0.010400 0.401855 H\n0.412596 0.010400 0.401855 H\n0.912596 0.989600 0.901855 H\n0.087404 0.989600 0.901855 H\n0.669270 0.264650 0.451362 H\n0.330730 0.264650 0.451362 H\n0.830730 0.735350 0.951362 H\n0.169270 0.735350 0.951362 H\n0.833827 0.153530 0.193420 H\n0.166173 0.153530 0.193420 H\n0.666173 0.846470 0.693420 H\n0.333827 0.846470 0.693420 H\n0.833228 0.363033 0.437201 H\n0.166772 0.363033 0.437201 H\n0.666772 0.636967 0.937201 H\n0.333228 0.636967 0.937201 H\n0.892333 0.081999 0.480490 H\n0.107667 0.081999 0.480490 H\n0.607667 0.918001 0.980490 H\n0.392333 0.918001 0.980490 H\n0.646686 0.130273 0.365181 C\n0.353314 0.130273 0.365181 C\n0.853314 0.869727 0.865181 C\n0.146686 0.869727 0.865181 C\n0.735328 0.892236 0.327367 S\n0.264672 0.892236 0.327367 S\n0.764672 0.107764 0.827367 S\n0.235328 0.107764 0.827367 S\n0.833552 0.056076 0.289803 N\n0.166448 0.056076 0.289803 N\n0.666448 0.943924 0.789803 N\n0.333552 0.943924 0.789803 N\n0.876095 0.212898 0.398778 N\n0.123905 0.212898 0.398778 N\n0.623905 0.787102 0.898778 N\n0.376095 0.787102 0.898778 N\n0.000000 0.717784 0.516724 Cl\n0.500000 0.282216 0.016724 Cl\n0.000000 0.418859 0.100784 Cl\n0.500000 0.581141 0.600784 Cl\n0.713490 0.747105 0.198266 O\n0.286510 0.747105 0.198266 O\n0.786510 0.252895 0.698266 O\n0.213490 0.252895 0.698266 O\n0.753806 0.743028 0.457855 O\n0.246194 0.743028 0.457855 O\n0.746194 0.256972 0.957855 O\n0.253806 0.256972 0.957855 O\n",
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{
"id": "mp-1217729",
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"structure_string": "U4 Ni4 O22 F24\n1.0\n7.362776 7.512813 0.000000\n-7.362776 7.512813 0.000000\n0.000000 0.179891 7.967490\nU Ni O F\n4 4 22 24\ndirect\n0.626217 0.356635 0.500554 U\n0.373783 0.643365 0.499446 U\n0.643365 0.373783 0.999446 U\n0.356635 0.626217 0.000554 U\n0.449483 0.096664 0.238772 Ni\n0.096664 0.449483 0.738772 Ni\n0.550517 0.903336 0.761228 Ni\n0.903336 0.550517 0.261228 Ni\n0.280664 0.178653 0.185162 O\n0.178653 0.280664 0.685162 O\n0.719336 0.821347 0.814838 O\n0.821347 0.719336 0.314838 O\n0.930850 0.069150 0.250000 O\n0.069150 0.930850 0.750000 O\n0.254796 0.021868 0.531208 O\n0.064213 0.296015 0.630128 O\n0.296015 0.064213 0.130128 O\n0.021868 0.254796 0.031208 O\n0.745204 0.978132 0.468792 O\n0.935787 0.703985 0.369872 O\n0.703985 0.935787 0.869872 O\n0.978132 0.745204 0.968792 O\n0.533156 0.957232 0.261310 O\n0.957232 0.533156 0.761310 O\n0.466844 0.042768 0.738690 O\n0.042768 0.466844 0.238690 O\n0.138725 0.029393 0.547151 O\n0.029393 0.138725 0.047151 O\n0.861275 0.970607 0.452849 O\n0.970607 0.861275 0.952849 O\n0.559668 0.440332 0.250000 F\n0.440332 0.559668 0.750000 F\n0.577914 0.584922 0.499978 F\n0.584922 0.577914 0.999978 F\n0.422086 0.415078 0.500022 F\n0.415078 0.422086 0.000022 F\n0.547288 0.293520 0.743532 F\n0.293520 0.547288 0.243532 F\n0.452712 0.706480 0.256468 F\n0.706480 0.452712 0.756468 F\n0.764951 0.231366 0.569898 F\n0.235049 0.768634 0.430102 F\n0.768634 0.235049 0.930102 F\n0.231366 0.764951 0.069898 F\n0.521456 0.190201 0.419210 F\n0.206553 0.526512 0.560530 F\n0.526512 0.206553 0.060530 F\n0.190201 0.521456 0.919210 F\n0.478544 0.809799 0.580790 F\n0.793447 0.473488 0.439470 F\n0.473488 0.793447 0.939470 F\n0.809799 0.478544 0.080790 F\n0.718614 0.281386 0.250000 F\n0.281386 0.718614 0.750000 F\n",
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{
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{
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"formula_anonymous": "ABC4D12",
"energy": -332.64062926,
"energy_per_atom": -6.160011652962964,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.90862926,
"band_gap": 0.9696,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0079265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.977000Z",
"spacegroup": 154
},
{
"id": "mp-766967",
"created_at": "2022-09-04T14:43:58.895675Z",
"structure_string": "Li4 Mn6 Si12 O32\n1.0\n7.077739 0.000000 0.000000\n1.434182 9.756444 0.000000\n3.478173 1.502021 9.631921\nLi Mn Si O\n4 6 12 32\ndirect\n0.907620 0.885460 0.467459 Li\n0.829986 0.584165 0.818828 Li\n0.170014 0.415835 0.181172 Li\n0.092380 0.114540 0.532541 Li\n0.421683 0.859381 0.472790 Mn\n0.844216 0.883568 0.115111 Mn\n0.349010 0.874865 0.111322 Mn\n0.650990 0.125135 0.888678 Mn\n0.155784 0.116432 0.884889 Mn\n0.578317 0.140619 0.527210 Mn\n0.987902 0.863773 0.763726 Si\n0.548661 0.866129 0.767774 Si\n0.217687 0.680791 0.937779 Si\n0.257062 0.606557 0.355875 Si\n0.649421 0.594845 0.135144 Si\n0.805957 0.603141 0.374542 Si\n0.194043 0.396859 0.625458 Si\n0.350579 0.405155 0.864856 Si\n0.742938 0.393443 0.644125 Si\n0.782313 0.319209 0.062221 Si\n0.451339 0.133871 0.232226 Si\n0.012098 0.136227 0.236274 Si\n0.939564 0.979585 0.867953 O\n0.451067 0.978560 0.875199 O\n0.119589 0.916239 0.605468 O\n0.548891 0.927246 0.611592 O\n0.783415 0.806951 0.755589 O\n0.069891 0.713376 0.840400 O\n0.263454 0.770305 0.355726 O\n0.438614 0.721871 0.832898 O\n0.650064 0.757152 0.074787 O\n0.736494 0.766810 0.376320 O\n0.136476 0.761160 0.069812 O\n0.245980 0.509028 0.984672 O\n0.221514 0.451606 0.757284 O\n0.048289 0.559848 0.348210 O\n0.416548 0.554250 0.212663 O\n0.307820 0.502515 0.486102 O\n0.692180 0.497485 0.513898 O\n0.583452 0.445750 0.787337 O\n0.951711 0.440152 0.651790 O\n0.778486 0.548394 0.242716 O\n0.754020 0.490972 0.015328 O\n0.863524 0.238840 0.930188 O\n0.263506 0.233190 0.623680 O\n0.349936 0.242848 0.925213 O\n0.561386 0.278129 0.167102 O\n0.736546 0.229695 0.644274 O\n0.930109 0.286624 0.159600 O\n0.216585 0.193049 0.244411 O\n0.451109 0.072754 0.388408 O\n0.880411 0.083761 0.394532 O\n0.548933 0.021440 0.124801 O\n0.060436 0.020415 0.132047 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.0119036840938125,
"density_atomic": 0.08118854312130373,
"volume": 665.1184751439455,
"volume_molar": 7.417476072950744,
"formula_full": "Li4 Mn6 Si12 O32",
"formula_reduced": "Li2Mn3(Si3O8)2",
"formula_anonymous": "A2B3C6D16",
"energy": -441.3888646,
"energy_per_atom": -8.173867862962963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -409.3968646,
"band_gap": 2.8647,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0012317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.799000Z",
"spacegroup": 2
}
]
}