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{
"id": "mp-1225850",
"created_at": "2022-09-04T14:41:28.011774Z",
"structure_string": "K60 Ga18 Sb38\n1.0\n0.000534 -0.000026 16.488619\n-9.036003 15.651053 -5.496519\n-9.035664 -15.650840 -5.496474\nK Ga Sb\n60 18 38\ndirect\n0.749931 0.333287 0.666646 K\n0.416696 0.333352 0.666660 K\n0.083313 0.333320 0.666596 K\n0.916736 0.666713 0.333354 K\n0.583354 0.666680 0.333404 K\n0.249970 0.666648 0.333340 K\n0.587628 0.120386 0.393130 K\n0.254720 0.120509 0.393656 K\n0.921528 0.120393 0.393113 K\n0.801172 0.272728 0.879623 K\n0.467223 0.272729 0.879614 K\n0.134203 0.273117 0.879511 K\n0.861040 0.606378 0.726841 K\n0.528484 0.606939 0.727332 K\n0.194515 0.606873 0.727270 K\n0.079039 0.879614 0.606870 K\n0.745139 0.879607 0.606887 K\n0.411946 0.879491 0.606344 K\n0.865495 0.727272 0.120377 K\n0.532463 0.726883 0.120489 K\n0.199444 0.727271 0.120386 K\n0.805626 0.393622 0.273159 K\n0.472152 0.393127 0.272730 K\n0.138183 0.393061 0.272668 K\n0.695194 0.006073 0.816657 K\n0.353502 0.006188 0.816740 K\n0.022872 0.006361 0.812485 K\n0.016503 0.806140 0.993634 K\n0.689098 0.810575 0.993938 K\n0.347259 0.810549 0.993810 K\n0.536765 0.183288 0.189418 K\n0.210374 0.187490 0.193875 K\n0.878518 0.183296 0.189373 K\n0.971473 0.993927 0.183343 K\n0.643794 0.993639 0.187515 K\n0.313165 0.993812 0.183260 K\n0.650163 0.193860 0.006366 K\n0.319408 0.189451 0.006190 K\n0.977569 0.189425 0.006062 K\n0.129902 0.816712 0.810582 K\n0.788149 0.816704 0.810627 K\n0.456292 0.812510 0.806125 K\n0.976346 0.065715 0.613437 K\n0.309740 0.065669 0.613883 K\n0.643240 0.065576 0.613819 K\n0.244063 0.548202 0.934378 K\n0.577609 0.548221 0.934418 K\n0.910659 0.547709 0.934279 K\n0.029373 0.386177 0.451755 K\n0.362940 0.386583 0.452319 K\n0.695823 0.386111 0.451770 K\n0.356927 0.934331 0.386117 K\n0.690321 0.934285 0.386563 K\n0.023426 0.934424 0.386181 K\n0.089057 0.451779 0.065582 K\n0.422604 0.451798 0.065622 K\n0.756008 0.452291 0.065721 K\n0.303727 0.613417 0.547681 K\n0.637293 0.613823 0.548245 K\n0.970844 0.613889 0.548230 K\n0.768129 0.776966 0.280462 Ga\n0.436688 0.776732 0.280443 Ga\n0.102247 0.776997 0.279676 Ga\n0.659965 0.503711 0.223281 Ga\n0.325258 0.502677 0.222982 Ga\n0.991179 0.503476 0.223034 Ga\n0.822591 0.720316 0.497326 Ga\n0.487694 0.719554 0.496533 Ga\n0.156254 0.719559 0.496296 Ga\n0.898538 0.223034 0.719538 Ga\n0.564419 0.223003 0.720324 Ga\n0.229979 0.223268 0.719557 Ga\n0.006702 0.496289 0.776719 Ga\n0.675488 0.496524 0.776966 Ga\n0.341408 0.497323 0.777018 Ga\n0.844075 0.279684 0.502674 Ga\n0.510413 0.280441 0.503704 Ga\n0.178973 0.280446 0.503467 Ga\n0.787268 0.886843 0.227916 Sb\n0.455716 0.886706 0.227934 Sb\n0.121593 0.887627 0.227211 Sb\n0.569010 0.341211 0.113280 Sb\n0.233959 0.339591 0.112348 Sb\n0.900440 0.341072 0.113121 Sb\n0.894340 0.772773 0.660409 Sb\n0.559337 0.772118 0.658933 Sb\n0.227762 0.772060 0.658768 Sb\n0.879399 0.113157 0.772084 Sb\n0.545074 0.112373 0.772789 Sb\n0.210950 0.113294 0.772066 Sb\n0.097656 0.658789 0.886720 Sb\n0.766227 0.658928 0.886879 Sb\n0.432708 0.660409 0.887652 Sb\n0.772327 0.227227 0.339591 Sb\n0.438904 0.227940 0.341232 Sb\n0.107330 0.227882 0.341067 Sb\n0.846048 0.838291 0.449409 Sb\n0.512279 0.837980 0.449226 Sb\n0.179123 0.838275 0.448881 Sb\n0.674257 0.611246 0.162040 Sb\n0.340833 0.610627 0.161741 Sb\n0.007753 0.611122 0.161708 Sb\n0.730256 0.551059 0.389356 Sb\n0.396663 0.550545 0.388888 Sb\n0.063033 0.550745 0.388768 Sb\n0.820619 0.161709 0.550591 Sb\n0.487542 0.161725 0.551119 Sb\n0.154388 0.162020 0.550774 Sb\n0.992410 0.388754 0.837960 Sb\n0.658914 0.388878 0.838292 Sb\n0.325833 0.389373 0.838259 Sb\n0.936410 0.448941 0.610644 Sb\n0.603634 0.449255 0.611232 Sb\n0.270004 0.449455 0.611112 Sb\n0.833333 -0.000000 -0.000000 Sb\n0.333333 -0.000000 -0.000000 Sb\n",
"nsites": 116,
"nelements": 3,
"elements": [
"K",
"Ga",
"Sb"
],
"chemical_system": "Ga-K-Sb",
"density": 2.929664255087937,
"density_atomic": 0.02487387456384584,
"volume": 4663.5275779916465,
"volume_molar": 24.210706476558254,
"formula_full": "K60 Ga18 Sb38",
"formula_reduced": "K30Ga9Sb19",
"formula_anonymous": "A9B19C30",
"energy": -336.43013618,
"energy_per_atom": -2.900259794655172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.13413618,
"band_gap": 0.3096000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.282000Z",
"spacegroup": 148
},
{
"id": "mp-777481",
"created_at": "2022-09-04T14:43:49.356145Z",
"structure_string": "Ba24 Y4 Br60\n1.0\n12.351807 0.000000 0.000000\n0.000000 16.614598 0.000000\n0.000000 6.275665 22.718465\nBa Y Br\n24 4 60\ndirect\n0.627222 0.248231 0.883825 Ba\n0.122661 0.243173 0.880588 Ba\n0.872045 0.605950 0.942977 Ba\n0.372860 0.608555 0.962367 Ba\n0.381303 0.990436 0.909728 Ba\n0.868237 0.980789 0.916196 Ba\n0.368237 0.519211 0.583804 Ba\n0.881303 0.509564 0.590272 Ba\n0.872860 0.891445 0.537633 Ba\n0.372045 0.894050 0.557023 Ba\n0.622661 0.256827 0.619412 Ba\n0.127222 0.251769 0.616175 Ba\n0.872778 0.748231 0.383825 Ba\n0.377339 0.743173 0.380588 Ba\n0.627955 0.105950 0.442977 Ba\n0.127140 0.108555 0.462367 Ba\n0.118697 0.490436 0.409728 Ba\n0.631763 0.480789 0.416196 Ba\n0.131763 0.019211 0.083804 Ba\n0.618697 0.009564 0.090272 Ba\n0.627140 0.391445 0.037633 Ba\n0.127955 0.394050 0.057023 Ba\n0.877339 0.756827 0.119412 Ba\n0.372778 0.751769 0.116175 Ba\n0.127372 0.587103 0.780416 Y\n0.627372 0.912897 0.719584 Y\n0.372628 0.087103 0.280416 Y\n0.872628 0.412897 0.219584 Y\n0.631574 0.594289 0.999965 Br\n0.875202 0.181967 0.884195 Br\n0.374365 0.190435 0.885824 Br\n0.114180 0.589090 0.993202 Br\n0.368971 0.796181 0.972210 Br\n0.882734 0.782708 0.976709 Br\n0.116679 0.445189 0.869746 Br\n0.641297 0.432432 0.895756 Br\n0.126898 0.259798 0.747102 Br\n0.969591 0.682628 0.814352 Br\n0.283949 0.668389 0.826923 Br\n0.625400 0.028226 0.944602 Br\n0.124537 0.028757 0.936191 Br\n0.469103 0.941730 0.796014 Br\n0.781660 0.925293 0.802912 Br\n0.281660 0.574707 0.697088 Br\n0.969103 0.558270 0.703986 Br\n0.624537 0.471243 0.563809 Br\n0.125400 0.471774 0.555398 Br\n0.783949 0.831611 0.673077 Br\n0.469591 0.817372 0.685648 Br\n0.626898 0.240202 0.752898 Br\n0.141297 0.067568 0.604244 Br\n0.616679 0.054811 0.630254 Br\n0.382734 0.717292 0.523291 Br\n0.868971 0.703819 0.527790 Br\n0.614180 0.910910 0.506798 Br\n0.874365 0.309565 0.614176 Br\n0.375202 0.318033 0.615805 Br\n0.131574 0.905711 0.500035 Br\n0.868426 0.094289 0.499965 Br\n0.624798 0.681967 0.384195 Br\n0.125635 0.690435 0.385824 Br\n0.385820 0.089090 0.493202 Br\n0.131029 0.296181 0.472210 Br\n0.617266 0.282708 0.476709 Br\n0.383321 0.945189 0.369746 Br\n0.858703 0.932432 0.395756 Br\n0.373102 0.759798 0.247102 Br\n0.530409 0.182628 0.314352 Br\n0.216051 0.168389 0.326923 Br\n0.874600 0.528226 0.444602 Br\n0.375463 0.528757 0.436191 Br\n0.030897 0.441730 0.296014 Br\n0.718340 0.425293 0.302912 Br\n0.218340 0.074707 0.197088 Br\n0.530897 0.058270 0.203986 Br\n0.875463 0.971243 0.063809 Br\n0.374600 0.971774 0.055398 Br\n0.716051 0.331611 0.173077 Br\n0.030409 0.317372 0.185648 Br\n0.873102 0.740202 0.252898 Br\n0.358703 0.567568 0.104244 Br\n0.883321 0.554811 0.130254 Br\n0.117266 0.217292 0.023291 Br\n0.631029 0.203819 0.027790 Br\n0.885820 0.410910 0.006798 Br\n0.625635 0.809565 0.114176 Br\n0.124798 0.818033 0.115805 Br\n0.368426 0.405711 0.000035 Br\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ba",
"Y",
"Br"
],
"chemical_system": "Ba-Br-Y",
"density": 3.00805667952145,
"density_atomic": 0.018874843219327787,
"volume": 4662.2903818288805,
"volume_molar": 31.905646526554165,
"formula_full": "Ba24 Y4 Br60",
"formula_reduced": "Ba6YBr15",
"formula_anonymous": "AB6C15",
"energy": -384.17710412,
"energy_per_atom": -4.365648910454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -352.13710412,
"band_gap": 3.8383,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.517000Z",
"spacegroup": 14
},
{
"id": "mp-1199731",
"created_at": "2022-09-04T14:44:10.194263Z",
"structure_string": "Ba32 P120 Au64\n1.0\n0.000000 -10.624650 0.000000\n-14.858560 0.000000 0.000000\n0.000000 0.000000 -29.451505\nBa P Au\n32 120 64\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.004795 0.000000 0.250000 Ba\n0.495205 0.500000 0.750000 Ba\n0.995205 -0.000000 0.750000 Ba\n0.504795 0.500000 0.250000 Ba\n0.990919 0.624196 0.312899 Ba\n0.509081 0.875804 0.812899 Ba\n0.509081 0.124196 0.687101 Ba\n0.990919 0.375804 0.187101 Ba\n0.009081 0.375804 0.687101 Ba\n0.490919 0.124196 0.187101 Ba\n0.490919 0.875804 0.312899 Ba\n0.009081 0.624196 0.812899 Ba\n0.007837 0.875507 0.439924 Ba\n0.492163 0.624493 0.939924 Ba\n0.492163 0.375507 0.560076 Ba\n0.007837 0.124493 0.060076 Ba\n0.992163 0.124493 0.560076 Ba\n0.507837 0.375507 0.060076 Ba\n0.507837 0.624493 0.439924 Ba\n0.992163 0.875507 0.939924 Ba\n0.255696 0.750366 0.123984 Ba\n0.244304 0.749634 0.623984 Ba\n0.244304 0.250366 0.876016 Ba\n0.255696 0.249634 0.376016 Ba\n0.744304 0.249634 0.876016 Ba\n0.755696 0.250366 0.376016 Ba\n0.755696 0.749634 0.123984 Ba\n0.744304 0.750366 0.623984 Ba\n0.188088 0.992876 0.339017 P\n0.311912 0.507124 0.839017 P\n0.311912 0.492876 0.660983 P\n0.188088 0.007124 0.160983 P\n0.811912 0.007124 0.660983 P\n0.688088 0.492876 0.160983 P\n0.688088 0.507124 0.339017 P\n0.811912 0.992876 0.839017 P\n0.308675 0.508991 0.157531 P\n0.191325 0.991009 0.657531 P\n0.191325 0.008991 0.842469 P\n0.308675 0.491009 0.342469 P\n0.691325 0.491009 0.842469 P\n0.808675 0.008991 0.342469 P\n0.808675 0.991009 0.157531 P\n0.691325 0.508991 0.657531 P\n0.198336 0.312429 0.503352 P\n0.301664 0.187571 0.003352 P\n0.301664 0.812429 0.496648 P\n0.198336 0.687571 0.996648 P\n0.801664 0.687571 0.496648 P\n0.698336 0.812429 0.996648 P\n0.698336 0.187571 0.503352 P\n0.801664 0.312429 0.003352 P\n0.690301 0.811762 0.500378 P\n0.809699 0.688238 0.000378 P\n0.809699 0.311762 0.499622 P\n0.690301 0.188238 0.999622 P\n0.309699 0.188238 0.499622 P\n0.190301 0.311762 0.999622 P\n0.190301 0.688238 0.500378 P\n0.309699 0.811762 0.000378 P\n0.177973 0.497292 0.403128 P\n0.322027 0.002708 0.903128 P\n0.322027 0.997292 0.596872 P\n0.177973 0.502708 0.096872 P\n0.822027 0.502708 0.596872 P\n0.677973 0.997292 0.096872 P\n0.677973 0.002708 0.403128 P\n0.822027 0.497292 0.903128 P\n0.257076 0.757266 0.375369 P\n0.242924 0.742734 0.875369 P\n0.242924 0.257266 0.624631 P\n0.257076 0.242734 0.124631 P\n0.742924 0.242734 0.624631 P\n0.757076 0.257266 0.124631 P\n0.757076 0.742734 0.375369 P\n0.742924 0.757266 0.875369 P\n0.696389 0.431600 0.470670 P\n0.803611 0.068400 0.970670 P\n0.803611 0.931600 0.529330 P\n0.696389 0.568400 0.029330 P\n0.303611 0.568400 0.529330 P\n0.196389 0.931600 0.029330 P\n0.196389 0.068400 0.470670 P\n0.303611 0.431600 0.970670 P\n0.011334 0.406203 0.394096 P\n0.488666 0.093797 0.894096 P\n0.488666 0.906203 0.605904 P\n0.011334 0.593797 0.105904 P\n0.988666 0.593797 0.605904 P\n0.511334 0.906203 0.105904 P\n0.511334 0.093797 0.394096 P\n0.988666 0.406203 0.894096 P\n0.998045 0.788308 0.203567 P\n0.501955 0.711692 0.703567 P\n0.501955 0.288308 0.796433 P\n0.998045 0.211692 0.296433 P\n0.001955 0.211692 0.796433 P\n0.498045 0.288308 0.296433 P\n0.498045 0.711692 0.203567 P\n0.001955 0.788308 0.703567 P\n0.826167 0.817471 0.244486 P\n0.673833 0.682529 0.744486 P\n0.673833 0.317471 0.755514 P\n0.826167 0.182529 0.255514 P\n0.173833 0.182529 0.755514 P\n0.326167 0.317471 0.255514 P\n0.326167 0.682529 0.244486 P\n0.173833 0.817471 0.744486 P\n0.017686 0.879069 0.059398 P\n0.482314 0.620931 0.559398 P\n0.482314 0.379069 0.940602 P\n0.017686 0.120931 0.440602 P\n0.982314 0.120931 0.940602 P\n0.517686 0.379069 0.440602 P\n0.517686 0.620931 0.059398 P\n0.982314 0.879069 0.559398 P\n0.130578 0.851788 0.330043 P\n0.369422 0.648212 0.830043 P\n0.369422 0.351788 0.669957 P\n0.130578 0.148212 0.169957 P\n0.869422 0.148212 0.669957 P\n0.630578 0.351788 0.169957 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{
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{
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{
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{
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"structure_string": "Si48 O96\n1.0\n-10.471158 10.471158 10.471158\n10.471158 -10.471158 10.471158\n10.471158 10.471158 -10.471158\nSi O\n48 96\ndirect\n0.168114 0.154616 0.857913 Si\n0.154616 0.857913 0.168114 Si\n0.703297 0.857913 0.189799 Si\n0.513499 0.703297 0.345384 Si\n0.689799 0.831886 0.486501 Si\n0.345384 0.513499 0.703297 Si\n0.845384 0.203297 0.013499 Si\n0.203297 0.013499 0.845384 Si\n0.986501 0.331886 0.189799 Si\n0.831886 0.845384 0.142087 Si\n0.857913 0.168114 0.154616 Si\n0.845384 0.142087 0.831886 Si\n0.654616 0.486501 0.296703 Si\n0.296703 0.142087 0.810201 Si\n0.654616 0.668114 0.357913 Si\n0.986501 0.154616 0.796703 Si\n0.642087 0.796703 0.310201 Si\n0.331886 0.642087 0.345384 Si\n0.810201 0.013499 0.668114 Si\n0.513499 0.310201 0.168114 Si\n0.310201 0.168114 0.513499 Si\n0.296703 0.654616 0.486501 Si\n0.013499 0.845384 0.203297 Si\n0.331886 0.189799 0.986501 Si\n0.357913 0.203297 0.689799 Si\n0.154616 0.796703 0.986501 Si\n0.203297 0.689799 0.357913 Si\n0.689799 0.357913 0.203297 Si\n0.703297 0.345384 0.513499 Si\n0.345384 0.331886 0.642087 Si\n0.486501 0.689799 0.831886 Si\n0.189799 0.986501 0.331886 Si\n0.168114 0.513499 0.310201 Si\n0.810201 0.296703 0.142087 Si\n0.831886 0.486501 0.689799 Si\n0.857913 0.189799 0.703297 Si\n0.142087 0.831886 0.845384 Si\n0.668114 0.357913 0.654616 Si\n0.796703 0.310201 0.642087 Si\n0.357913 0.654616 0.668114 Si\n0.642087 0.345384 0.331886 Si\n0.310201 0.642087 0.796703 Si\n0.486501 0.296703 0.654616 Si\n0.796703 0.986501 0.154616 Si\n0.013499 0.668114 0.810201 Si\n0.668114 0.810201 0.013499 Si\n0.142087 0.810201 0.296703 Si\n0.189799 0.703297 0.857913 Si\n0.783706 0.452921 0.580604 O\n0.830785 0.127683 0.047079 O\n0.750000 0.964886 0.214886 O\n0.214886 0.964886 0.250000 O\n0.372317 0.669215 0.452921 O\n0.035114 0.785114 0.250000 O\n0.250000 0.035114 0.785114 O\n0.169215 0.796898 0.216294 O\n0.591605 0.750000 0.908395 O\n0.080604 0.952921 0.283706 O\n0.330785 0.547079 0.627683 O\n0.535114 0.750000 0.285114 O\n0.183210 0.841605 0.091605 O\n0.203102 0.783706 0.830785 O\n0.964886 0.250000 0.214886 O\n0.580604 0.296898 0.127683 O\n0.952921 0.283706 0.080604 O\n0.669215 0.716294 0.296898 O\n0.785114 0.250000 0.035114 O\n0.047079 0.716294 0.919396 O\n0.250000 0.091605 0.408395 O\n0.283706 0.080604 0.952921 O\n0.872317 0.419396 0.703102 O\n0.547079 0.419396 0.216294 O\n0.158395 0.750000 0.341605 O\n0.216294 0.169215 0.796898 O\n0.658395 0.316790 0.408395 O\n0.964886 0.214886 0.750000 O\n0.716294 0.919396 0.047079 O\n0.841605 0.250000 0.658395 O\n0.047079 0.830785 0.127683 O\n0.419396 0.216294 0.547079 O\n0.285114 0.535114 0.750000 O\n0.919396 0.372317 0.203102 O\n0.464886 0.714886 0.750000 O\n0.330785 0.283706 0.703102 O\n0.785114 0.035114 0.750000 O\n0.214886 0.750000 0.964886 O\n0.341605 0.683210 0.591605 O\n0.750000 0.785114 0.035114 O\n0.591605 0.341605 0.683210 O\n0.250000 0.535114 0.285114 O\n0.408395 0.658395 0.316790 O\n0.452921 0.372317 0.669215 O\n0.547079 0.627683 0.330785 O\n0.250000 0.214886 0.964886 O\n0.464886 0.250000 0.714886 O\n0.830785 0.203102 0.783706 O\n0.816790 0.158395 0.908395 O\n0.216294 0.547079 0.419396 O\n0.908395 0.816790 0.158395 O\n0.452921 0.580604 0.783706 O\n0.158395 0.908395 0.816790 O\n0.250000 0.658395 0.841605 O\n0.714886 0.750000 0.464886 O\n0.783706 0.830785 0.203102 O\n0.283706 0.703102 0.330785 O\n0.580604 0.783706 0.452921 O\n0.419396 0.703102 0.872317 O\n0.203102 0.919396 0.372317 O\n0.250000 0.714886 0.464886 O\n0.127683 0.047079 0.830785 O\n0.296898 0.669215 0.716294 O\n0.127683 0.580604 0.296898 O\n0.372317 0.203102 0.919396 O\n0.750000 0.908395 0.591605 O\n0.919396 0.047079 0.716294 O\n0.796898 0.216294 0.169215 O\n0.669215 0.452921 0.372317 O\n0.796898 0.080604 0.627683 O\n0.750000 0.341605 0.158395 O\n0.750000 0.285114 0.535114 O\n0.908395 0.591605 0.750000 O\n0.091605 0.183210 0.841605 O\n0.952921 0.169215 0.872317 O\n0.872317 0.952921 0.169215 O\n0.627683 0.330785 0.547079 O\n0.035114 0.750000 0.785114 O\n0.169215 0.872317 0.952921 O\n0.285114 0.250000 0.535114 O\n0.296898 0.127683 0.580604 O\n0.627683 0.796898 0.080604 O\n0.341605 0.158395 0.750000 O\n0.316790 0.408395 0.658395 O\n0.703102 0.872317 0.419396 O\n0.841605 0.091605 0.183210 O\n0.683210 0.591605 0.341605 O\n0.703102 0.330785 0.283706 O\n0.080604 0.627683 0.796898 O\n0.408395 0.250000 0.091605 O\n0.750000 0.464886 0.714886 O\n0.658395 0.841605 0.250000 O\n0.716294 0.296898 0.669215 O\n0.535114 0.285114 0.250000 O\n0.091605 0.408395 0.250000 O\n0.714886 0.464886 0.250000 O\n",
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"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 1.042814859958526,
"density_atomic": 0.03135583442992674,
"volume": 4592.44675251133,
"volume_molar": 19.205806094741742,
"formula_full": "Si48 O96",
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"band_gap": 6.106,
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"total_magnetization": 0.0026546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.935000Z",
"spacegroup": 230
},
{
"id": "mp-651347",
"created_at": "2022-09-04T14:46:53.480219Z",
"structure_string": "K24 Mo24 Se112\n1.0\n15.152618 -0.019296 0.000000\n-4.337823 14.518454 0.000000\n0.000000 0.000000 20.849484\nK Mo Se\n24 24 112\ndirect\n0.807554 0.556069 0.619130 K\n0.337697 0.584887 0.329568 K\n0.944233 0.686747 0.122642 K\n0.518485 0.518485 0.094395 K\n0.192446 0.443931 0.119130 K\n0.971031 0.475434 0.339701 K\n0.820289 0.063459 0.360564 K\n0.475434 0.971031 0.339701 K\n0.662303 0.415113 0.829568 K\n0.313253 0.055767 0.622642 K\n0.524566 0.028969 0.839701 K\n0.936541 0.179711 0.860564 K\n0.481515 0.481515 0.594395 K\n0.055767 0.313253 0.622642 K\n0.966425 0.966425 0.634640 K\n0.028969 0.524566 0.839701 K\n0.686747 0.944233 0.122642 K\n0.415113 0.662303 0.829568 K\n0.179711 0.936541 0.860564 K\n0.556069 0.807554 0.619130 K\n0.584887 0.337697 0.329568 K\n0.063459 0.820289 0.360564 K\n0.443931 0.192446 0.119130 K\n0.033575 0.033575 0.134640 K\n0.290553 0.177995 0.391725 Mo\n0.762815 0.255755 0.186526 Mo\n0.751657 0.636826 0.394010 Mo\n0.744245 0.237185 0.686526 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Se\n0.876317 0.876317 0.931695 Se\n0.077935 0.596505 0.551349 Se\n0.365041 0.610580 0.997100 Se\n0.162549 0.379321 0.285500 Se\n",
"nsites": 160,
"nelements": 3,
"elements": [
"K",
"Mo",
"Se"
],
"chemical_system": "K-Mo-Se",
"density": 4.376606602308686,
"density_atomic": 0.03489650196673621,
"volume": 4584.986774677704,
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"formula_full": "K24 Mo24 Se112",
"formula_reduced": "K3Mo3Se14",
"formula_anonymous": "A3B3C14",
"energy": -824.0272598399999,
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"total_magnetization": 7e-07,
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"updated_at": "2021-11-28T01:37:41.414000Z",
"spacegroup": 36
}
]
}