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{
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"structure_string": "Sc6 Ta2 O14\n1.0\n3.579826 -6.872558 0.000000\n3.579826 6.872558 0.000000\n0.000000 0.000000 5.102931\nSc Ta O\n6 2 14\ndirect\n0.374255 0.625745 0.527630 Sc\n0.500000 0.000000 0.000000 Sc\n0.874255 0.125745 0.472370 Sc\n0.625745 0.374255 0.472370 Sc\n0.000000 0.500000 0.000000 Sc\n0.125745 0.874255 0.527630 Sc\n0.750000 0.750000 0.000000 Ta\n0.250000 0.250000 0.000000 Ta\n0.521538 0.478462 0.219747 O\n0.668962 0.923652 0.757860 O\n0.978462 0.021538 0.219747 O\n0.021538 0.978462 0.780253 O\n0.750000 0.250000 0.235973 O\n0.076348 0.331038 0.757860 O\n0.168962 0.423652 0.242140 O\n0.831038 0.576348 0.757860 O\n0.478462 0.521538 0.780253 O\n0.250000 0.750000 0.764027 O\n0.576348 0.831038 0.242140 O\n0.423652 0.168962 0.757860 O\n0.331038 0.076348 0.242140 O\n0.923652 0.668962 0.242140 O\n",
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{
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"structure_string": "Ce1 Mg6 B1 O8\n1.0\n9.287490 0.000000 -0.000000\n-0.000000 4.387828 0.000000\n-0.000000 -0.000000 4.387828\nCe Mg B O\n1 6 1 8\ndirect\n-0.000000 0.000000 -0.000000 Ce\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.272939 -0.000000 0.500000 Mg\n0.727061 0.000000 0.500000 Mg\n0.272939 0.500000 0.000000 Mg\n0.727061 0.500000 -0.000000 Mg\n-0.000000 0.500000 0.500000 B\n0.267382 0.000000 -0.000000 O\n0.732618 -0.000000 0.000000 O\n0.281446 0.500000 0.500000 O\n0.718554 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"formula_full": "Ce1 Mg6 B1 O8",
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"updated_at": "2021-11-28T01:35:36.817000Z",
"spacegroup": 123
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{
"id": "mp-1215051",
"created_at": "2022-09-04T14:41:35.371262Z",
"structure_string": "Ba4 H28 C24 S8 N8 O30\n1.0\n7.022876 3.963882 -1.090938\n7.022876 -3.963882 -1.090938\n0.268948 0.000000 -22.491384\nBa H C S N O\n4 28 24 8 8 30\ndirect\n0.706987 0.968424 0.734353 Ba\n0.293013 0.031576 0.265647 Ba\n0.031576 0.293013 0.765647 Ba\n0.968424 0.706987 0.234353 Ba\n0.669135 0.216143 0.855884 H\n0.330865 0.783857 0.144116 H\n0.783857 0.330865 0.644116 H\n0.216143 0.669135 0.355884 H\n0.571126 0.621087 0.724800 H\n0.428874 0.378913 0.275200 H\n0.378913 0.428874 0.775200 H\n0.621087 0.571126 0.224800 H\n0.398464 0.437785 0.704788 H\n0.601536 0.562215 0.295212 H\n0.562215 0.601536 0.795212 H\n0.437785 0.398464 0.204788 H\n0.199121 0.839977 0.715659 H\n0.800879 0.160023 0.284341 H\n0.160023 0.800879 0.784341 H\n0.839977 0.199121 0.215659 H\n0.295823 0.219921 0.648884 H\n0.704177 0.780079 0.351116 H\n0.780079 0.704177 0.851116 H\n0.219921 0.295823 0.148884 H\n0.352545 0.997842 0.659794 H\n0.647455 0.002158 0.340206 H\n0.002158 0.647455 0.840206 H\n0.997842 0.352545 0.159794 H\n0.869667 0.017373 0.855389 H\n0.130333 0.982627 0.144611 H\n0.982627 0.130333 0.644611 H\n0.017373 0.869667 0.355389 H\n0.249792 0.070595 0.917991 C\n0.750208 0.929405 0.082009 C\n0.929405 0.750208 0.582009 C\n0.070595 0.249792 0.417991 C\n0.161958 0.074530 0.515113 C\n0.838042 0.925470 0.484887 C\n0.925470 0.838042 0.984887 C\n0.074530 0.161958 0.015113 C\n0.482965 0.663787 0.612825 C\n0.517035 0.336213 0.387175 C\n0.336213 0.517035 0.887175 C\n0.663787 0.482965 0.112825 C\n0.374572 0.808947 0.562697 C\n0.625428 0.191053 0.437303 C\n0.191053 0.625428 0.937303 C\n0.808947 0.374572 0.062697 C\n0.280698 0.979620 0.464333 C\n0.719302 0.020380 0.535667 C\n0.020380 0.719302 0.035667 C\n0.979620 0.280698 0.964333 C\n0.408161 0.969662 0.869757 C\n0.591839 0.030338 0.130243 C\n0.030338 0.591839 0.630243 C\n0.969662 0.408161 0.369757 C\n0.756560 0.469630 0.988607 S\n0.243440 0.530370 0.011393 S\n0.530370 0.243440 0.511393 S\n0.469630 0.756560 0.488607 S\n0.299993 0.976309 0.991975 S\n0.700007 0.023691 0.008025 S\n0.023691 0.700007 0.508025 S\n0.976309 0.299993 0.491975 S\n0.228170 0.078195 0.409458 N\n0.771830 0.921805 0.590542 N\n0.921805 0.771830 0.090542 N\n0.078195 0.228170 0.909458 N\n0.213659 0.978995 0.570189 N\n0.786341 0.021005 0.429811 N\n0.021005 0.786341 0.929811 N\n0.978995 0.213659 0.070189 N\n0.782441 0.127344 0.828663 O\n0.217559 0.872656 0.171337 O\n0.872656 0.217559 0.671337 O\n0.127344 0.782441 0.328663 O\n0.102442 0.897558 0.750000 O\n0.897558 0.102442 0.250000 O\n0.415121 0.709094 0.667088 O\n0.584879 0.290906 0.332912 O\n0.290906 0.584879 0.832912 O\n0.709094 0.415121 0.167088 O\n0.489973 0.365562 0.902666 O\n0.510027 0.634438 0.097334 O\n0.634438 0.510027 0.597334 O\n0.365562 0.489973 0.402666 O\n0.561642 0.821916 0.888389 O\n0.438358 0.178084 0.111611 O\n0.178084 0.438358 0.611611 O\n0.821916 0.561642 0.388389 O\n0.401628 0.353357 0.740702 O\n0.598372 0.646643 0.259298 O\n0.646643 0.598372 0.759298 O\n0.353357 0.401628 0.240702 O\n0.352206 0.100511 0.677748 O\n0.647794 0.899489 0.322252 O\n0.899489 0.647794 0.822252 O\n0.100511 0.352206 0.177748 O\n0.377426 0.040842 0.815493 O\n0.622574 0.959158 0.184507 O\n0.959158 0.622574 0.684507 O\n0.040842 0.377426 0.315493 O\n",
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"elements": [
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"chemical_system": "Ba-C-H-N-O-S",
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"formula_full": "Ba4 H28 C24 S8 N8 O30",
"formula_reduced": "Ba2H14C12S4N4O15",
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"energy": -685.7830508400001,
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"spacegroup": 15
},
{
"id": "mp-1306251",
"created_at": "2022-09-04T14:48:27.283228Z",
"structure_string": "Li12 Mn2 Fe4 O12\n1.0\n0.028673 -1.672090 2.751614\n4.300643 5.331688 3.456650\n-11.324088 3.083004 1.859973\nLi Mn Fe O\n12 2 4 12\ndirect\n0.505307 0.601141 0.492301 Li\n0.989372 0.602774 0.994634 Li\n0.492814 0.624539 0.137902 Li\n0.008800 0.623746 0.635884 Li\n0.495910 0.285755 0.469479 Li\n0.013785 0.292628 0.971735 Li\n0.507017 0.940617 0.161187 Li\n0.986107 0.933653 0.658437 Li\n0.000090 0.266269 0.325978 Li\n0.511392 0.268683 0.824420 Li\n0.002124 0.959327 0.304708 Li\n0.487644 0.957552 0.805870 Li\n0.499515 0.613063 0.815414 Mn\n0.999089 0.612825 0.315093 Mn\n0.998441 0.947060 0.984394 Fe\n0.001359 0.279273 0.646134 Fe\n0.497884 0.947439 0.481659 Fe\n0.502809 0.278153 0.148540 Fe\n0.474762 0.757922 0.008370 O\n0.996394 0.749961 0.507928 O\n0.001671 0.475758 0.121966 O\n0.524280 0.468747 0.622382 O\n0.494459 0.414579 0.336747 O\n0.000510 0.418099 0.842034 O\n0.507130 0.810805 0.293586 O\n0.997937 0.808527 0.788322 O\n0.001878 0.086296 0.175345 O\n0.472802 0.086602 0.669806 O\n0.001804 0.139619 0.455573 O\n0.526914 0.139540 0.960336 O\n",
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"formula_full": "Li12 Mn2 Fe4 O12",
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"spacegroup": 2
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{
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"created_at": "2022-09-04T14:39:30.324789Z",
"structure_string": "V4 Ni4 H56 O32 F16\n1.0\n6.508396 0.000000 0.000000\n2.102040 10.970807 0.000000\n0.235824 0.139134 14.084298\nV Ni H O F\n4 4 56 32 16\ndirect\n0.493776 0.236953 0.265814 V\n0.506224 0.763047 0.734186 V\n0.486815 0.733823 0.241413 V\n0.513185 0.266177 0.758587 V\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.603814 0.096850 0.064161 H\n0.396186 0.903150 0.935839 H\n0.600232 0.110644 0.952157 H\n0.399768 0.889356 0.047843 H\n0.044211 0.845213 0.853104 H\n0.955789 0.154787 0.146896 H\n0.805472 0.860775 0.886060 H\n0.194528 0.139225 0.113940 H\n0.821149 0.866147 0.129594 H\n0.178851 0.133853 0.870406 H\n0.052683 0.875253 0.165029 H\n0.947317 0.124747 0.834971 H\n0.669826 0.687513 0.042393 H\n0.330174 0.312487 0.957607 H\n0.616161 0.624369 0.945889 H\n0.383839 0.375631 0.054111 H\n0.772889 0.359757 0.911423 H\n0.227111 0.640243 0.088577 H\n0.927072 0.276550 0.981860 H\n0.072928 0.723450 0.018140 H\n0.054119 0.411699 0.180261 H\n0.945881 0.588301 0.819739 H\n0.885900 0.534999 0.184052 H\n0.114100 0.465001 0.815948 H\n0.803889 0.370735 0.381672 H\n0.196111 0.629265 0.618328 H\n0.043319 0.354997 0.347627 H\n0.956681 0.645003 0.652373 H\n0.602850 0.611034 0.450766 H\n0.397150 0.388966 0.549234 H\n0.598148 0.591408 0.562608 H\n0.401852 0.408592 0.437392 H\n0.819681 0.359735 0.622167 H\n0.180319 0.640265 0.377833 H\n0.050217 0.364952 0.660357 H\n0.949783 0.635048 0.339643 H\n0.897391 0.035816 0.685339 H\n0.102609 0.964184 0.314661 H\n0.074566 0.914661 0.683711 H\n0.925434 0.085339 0.316289 H\n0.738317 0.861757 0.544790 H\n0.261683 0.138243 0.455210 H\n0.917149 0.774744 0.488540 H\n0.082851 0.225256 0.511460 H\n0.625017 0.127878 0.450311 H\n0.374983 0.872122 0.549689 H\n0.667650 0.182825 0.551531 H\n0.332350 0.817175 0.448469 H\n0.548342 0.964168 0.306756 H\n0.451658 0.035832 0.693244 H\n0.702022 0.868823 0.366656 H\n0.297978 0.131177 0.633344 H\n0.680143 0.390594 0.133972 H\n0.319857 0.609406 0.866028 H\n0.477598 0.470579 0.177694 H\n0.522402 0.529421 0.822306 H\n0.684603 0.071061 0.005281 O\n0.315397 0.928939 0.994719 O\n0.948155 0.862844 0.908616 O\n0.051845 0.137156 0.091384 O\n0.960055 0.880420 0.109368 O\n0.039945 0.119580 0.890632 O\n0.718604 0.620608 0.997767 O\n0.281396 0.379392 0.002233 O\n0.843074 0.358765 0.973450 O\n0.156926 0.641235 0.026550 O\n0.942893 0.464316 0.143093 O\n0.057107 0.535684 0.856907 O\n0.947979 0.370813 0.403608 O\n0.052021 0.629187 0.596392 O\n0.685430 0.571339 0.504312 O\n0.314570 0.428661 0.495688 O\n0.962029 0.369228 0.603065 O\n0.037971 0.630772 0.396935 O\n0.989984 0.978056 0.643756 O\n0.010016 0.021944 0.356244 O\n0.827814 0.856486 0.486914 O\n0.172186 0.143514 0.513086 O\n0.712370 0.114224 0.507735 O\n0.287630 0.885776 0.492265 O\n0.630502 0.880649 0.304803 O\n0.369498 0.119351 0.695197 O\n0.535385 0.386803 0.154090 O\n0.464615 0.613197 0.845910 O\n0.377727 0.625124 0.193666 O\n0.622273 0.374876 0.806334 O\n0.462068 0.135651 0.351232 O\n0.537932 0.864349 0.648768 O\n0.439006 0.150727 0.153302 F\n0.560994 0.849273 0.846698 F\n0.792210 0.185188 0.239829 F\n0.207790 0.814812 0.760171 F\n0.561276 0.361865 0.349428 F\n0.438724 0.638135 0.650572 F\n0.210459 0.331543 0.258076 F\n0.789541 0.668457 0.741924 F\n0.773072 0.643199 0.257203 F\n0.226928 0.356801 0.742797 F\n0.422587 0.698483 0.375379 F\n0.577413 0.301517 0.624621 F\n0.242869 0.866327 0.241519 F\n0.757131 0.133673 0.758481 F\n0.581751 0.802172 0.122919 F\n0.418249 0.197828 0.877081 F\n",
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"formula_full": "V4 Ni4 H56 O32 F16",
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{
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"id": "mp-680761",
"created_at": "2022-09-04T14:48:07.840017Z",
"structure_string": "Cd36 P24 O96\n1.0\n10.524953 0.000000 0.000000\n0.000000 9.341341 0.000000\n0.000000 5.679758 21.763420\nCd P O\n36 24 96\ndirect\n0.709968 0.880716 0.364755 Cd\n0.294933 0.801550 0.295223 Cd\n0.393972 0.518947 0.584351 Cd\n0.788053 0.509496 0.543316 Cd\n0.205067 0.801550 0.795223 Cd\n0.595663 0.879822 0.560398 Cd\n0.103904 0.787895 0.607232 Cd\n0.211947 0.490504 0.456684 Cd\n0.895878 0.143767 0.577207 Cd\n0.711947 0.509496 0.043316 Cd\n0.290032 0.119284 0.635245 Cd\n0.705067 0.198450 0.704777 Cd\n0.896657 0.802008 0.247470 Cd\n0.603904 0.212105 0.892768 Cd\n0.790032 0.880716 0.864755 Cd\n0.396657 0.197992 0.252530 Cd\n0.103343 0.197992 0.752530 Cd\n0.589976 0.570492 0.217774 Cd\n0.209968 0.119284 0.135245 Cd\n0.288053 0.490504 0.956684 Cd\n0.104122 0.856233 0.422793 Cd\n0.794933 0.198450 0.204777 Cd\n0.089976 0.429508 0.282226 Cd\n0.410024 0.429508 0.782226 Cd\n0.604122 0.143767 0.077207 Cd\n0.395878 0.856233 0.922793 Cd\n0.606028 0.481053 0.415649 Cd\n0.095663 0.120178 0.939602 Cd\n0.603343 0.802008 0.747470 Cd\n0.904337 0.879822 0.060398 Cd\n0.404337 0.120178 0.439602 Cd\n0.893972 0.481053 0.915649 Cd\n0.896096 0.212105 0.392768 Cd\n0.396096 0.787895 0.107232 Cd\n0.910024 0.570492 0.717774 Cd\n0.106028 0.518947 0.084351 Cd\n0.141518 0.470515 0.831156 P\n0.364631 0.781395 0.671060 P\n0.641518 0.529485 0.668844 P\n0.436140 0.758898 0.439873 P\n0.358482 0.470515 0.331156 P\n0.572500 0.928001 0.220391 P\n0.579530 0.571539 0.894663 P\n0.063860 0.758898 0.939873 P\n0.854482 0.872886 0.499162 P\n0.145518 0.127114 0.500838 P\n0.645518 0.872886 0.999162 P\n0.079530 0.428461 0.605337 P\n0.420470 0.428461 0.105337 P\n0.920470 0.571539 0.394663 P\n0.072500 0.071999 0.279609 P\n0.635369 0.218605 0.328940 P\n0.864631 0.218605 0.828940 P\n0.135369 0.781395 0.171060 P\n0.427500 0.071999 0.779609 P\n0.563860 0.241102 0.560127 P\n0.354482 0.127114 0.000838 P\n0.858482 0.529485 0.168844 P\n0.936140 0.241102 0.060127 P\n0.927500 0.928001 0.720391 P\n0.304798 0.693340 0.627786 O\n0.465041 0.622752 0.928597 O\n0.254374 0.875077 0.689222 O\n0.044879 0.958698 0.757853 O\n0.745626 0.124923 0.310778 O\n0.182778 0.140279 0.235697 O\n0.140866 0.040830 0.570664 O\n0.700249 0.632080 0.706783 O\n0.817831 0.497029 0.442227 O\n0.917761 0.322353 0.768877 O\n0.534959 0.377248 0.071403 O\n0.299751 0.367920 0.293217 O\n0.173604 0.825604 0.895605 O\n0.455121 0.958698 0.257853 O\n0.417761 0.677647 0.731123 O\n0.317222 0.140279 0.735697 O\n0.009403 0.182375 0.481902 O\n0.244549 0.252878 0.494196 O\n0.035494 0.545244 0.639519 O\n0.861762 0.709677 0.349238 O\n0.359134 0.040830 0.070664 O\n0.682169 0.497029 0.942227 O\n0.030816 0.892489 0.139593 O\n0.969184 0.107511 0.860407 O\n0.640866 0.959170 0.929336 O\n0.509403 0.817625 0.018098 O\n0.138238 0.290323 0.650762 O\n0.949879 0.411094 0.206450 O\n0.530816 0.107511 0.360407 O\n0.541063 0.821188 0.179126 O\n0.923697 0.623857 0.109579 O\n0.199658 0.028708 0.459455 O\n0.958937 0.821188 0.679126 O\n0.050121 0.588906 0.793550 O\n0.423697 0.376143 0.390421 O\n0.576303 0.623857 0.609579 O\n0.300342 0.028708 0.959455 O\n0.582239 0.322353 0.268877 O\n0.673604 0.174396 0.604395 O\n0.464506 0.545244 0.139519 O\n0.613856 0.082290 0.179474 O\n0.889918 0.392473 0.018615 O\n0.610082 0.392473 0.518615 O\n0.800342 0.971292 0.540545 O\n0.638238 0.709677 0.849238 O\n0.182169 0.502971 0.557773 O\n0.974225 0.130375 0.022041 O\n0.965041 0.377248 0.571403 O\n0.389918 0.607527 0.481385 O\n0.474225 0.869625 0.477959 O\n0.243107 0.555802 0.350369 O\n0.964506 0.454756 0.360481 O\n0.449879 0.588906 0.293550 O\n0.525775 0.130375 0.522041 O\n0.744549 0.747122 0.005804 O\n0.535494 0.454756 0.860481 O\n0.326396 0.825604 0.395605 O\n0.386144 0.917710 0.820526 O\n0.756893 0.444198 0.649631 O\n0.200249 0.367920 0.793217 O\n0.699658 0.971292 0.040545 O\n0.799751 0.632080 0.206783 O\n0.055398 0.277149 0.096126 O\n0.859134 0.959170 0.429336 O\n0.444602 0.277149 0.596126 O\n0.682778 0.859721 0.264303 O\n0.990597 0.817625 0.518098 O\n0.544879 0.041302 0.742147 O\n0.555398 0.722851 0.403874 O\n0.110082 0.607527 0.981385 O\n0.256893 0.555802 0.850369 O\n0.955121 0.041302 0.242147 O\n0.944602 0.722851 0.903874 O\n0.550121 0.411094 0.706450 O\n0.490597 0.182375 0.981902 O\n0.695202 0.306660 0.372214 O\n0.469184 0.892489 0.639593 O\n0.804798 0.306660 0.872214 O\n0.754374 0.124923 0.810778 O\n0.743107 0.444198 0.149631 O\n0.886144 0.082290 0.679474 O\n0.361762 0.290323 0.150762 O\n0.034959 0.622752 0.428597 O\n0.082239 0.677647 0.231123 O\n0.255451 0.252878 0.994196 O\n0.113856 0.917710 0.320526 O\n0.076303 0.376143 0.890421 O\n0.041063 0.178812 0.320874 O\n0.195202 0.693340 0.127786 O\n0.317831 0.502971 0.057773 O\n0.025775 0.869625 0.977959 O\n0.245626 0.875077 0.189222 O\n0.826396 0.174396 0.104395 O\n0.458937 0.178812 0.820874 O\n0.817222 0.859721 0.764303 O\n0.755451 0.747122 0.505804 O\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P",
"density": 4.909408974334761,
"density_atomic": 0.07290680454908186,
"volume": 2139.717972346171,
"volume_molar": 8.260053087288735,
"formula_full": "Cd36 P24 O96",
"formula_reduced": "Cd3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -989.49604205,
"energy_per_atom": -6.342923346474359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -923.54404205,
"band_gap": 2.6444,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055219,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.133000Z",
"spacegroup": 14
},
{
"id": "mp-29977",
"created_at": "2022-09-04T14:42:00.144353Z",
"structure_string": "Rb12 B4 S12\n1.0\n6.469618 0.000000 0.000000\n0.000000 10.532301 0.000000\n0.000000 3.321122 12.817368\nRb B S\n12 4 12\ndirect\n0.643087 0.252056 0.508008 Rb\n0.143087 0.747944 0.991992 Rb\n0.356913 0.747944 0.491992 Rb\n0.856913 0.252056 0.008008 Rb\n0.286097 0.027706 0.141126 Rb\n0.786097 0.972294 0.358874 Rb\n0.713903 0.972294 0.858874 Rb\n0.213903 0.027706 0.641126 Rb\n0.437621 0.405122 0.195756 Rb\n0.937621 0.594878 0.304244 Rb\n0.562379 0.594878 0.804244 Rb\n0.062379 0.405122 0.695756 Rb\n0.117033 0.234139 0.372265 B\n0.617033 0.765861 0.127735 B\n0.882967 0.765861 0.627735 B\n0.382967 0.234139 0.872265 B\n0.924352 0.285685 0.267275 S\n0.424352 0.714315 0.232725 S\n0.075648 0.714315 0.732725 S\n0.575648 0.285685 0.767275 S\n0.284521 0.091095 0.377826 S\n0.784521 0.908905 0.122174 S\n0.715479 0.908905 0.622174 S\n0.215479 0.091095 0.877826 S\n0.353049 0.330256 0.969565 S\n0.853049 0.669744 0.530435 S\n0.646951 0.669744 0.030435 S\n0.146951 0.330256 0.469565 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"B",
"S"
],
"chemical_system": "B-Rb-S",
"density": 2.7637865008252644,
"density_atomic": 0.03205953929924918,
"volume": 873.374995774058,
"volume_molar": 18.784239860056367,
"formula_full": "Rb12 B4 S12",
"formula_reduced": "Rb3BS3",
"formula_anonymous": "AB3C3",
"energy": -122.92296841,
"energy_per_atom": -4.390106014642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.88696841,
"band_gap": 2.6445,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002548,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.545000Z",
"spacegroup": 14
}
]
}