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{
"id": "mp-1220044",
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"structure_string": "Sm30 P52 Ir65\n1.0\n0.000000 3.980789 0.000000\n0.005767 0.000000 13.366637\n47.136685 0.000000 -4.511371\nSm P Ir\n30 52 65\ndirect\n0.500000 0.831794 0.176335 Sm\n-0.000000 0.831856 0.676318 Sm\n-0.000000 0.169239 0.324058 Sm\n0.500000 0.168137 0.823631 Sm\n0.500000 0.783333 0.462142 Sm\n-0.000000 0.784014 0.962267 Sm\n-0.000000 0.216088 0.037763 Sm\n0.500000 0.217120 0.536845 Sm\n0.500000 0.512342 0.193389 Sm\n-0.000000 0.512505 0.693312 Sm\n0.000000 0.486891 0.306790 Sm\n0.500000 0.487656 0.806680 Sm\n0.500000 0.578711 0.110555 Sm\n0.000000 0.578634 0.610455 Sm\n-0.000000 0.414857 0.391895 Sm\n0.500000 0.421325 0.889405 Sm\n0.000000 0.812469 0.277244 Sm\n0.500000 0.812625 0.777191 Sm\n0.500000 0.187648 0.222845 Sm\n0.000000 0.187293 0.722796 Sm\n0.500000 0.069373 0.437115 Sm\n-0.000000 0.065581 0.937026 Sm\n0.000000 0.934246 0.063010 Sm\n0.500000 0.934233 0.562979 Sm\n0.000000 0.500010 0.000032 Sm\n0.500000 0.499065 0.499718 Sm\n0.500000 0.820854 0.378155 Sm\n0.000000 0.820602 0.877786 Sm\n0.000000 0.179432 0.122236 Sm\n0.500000 0.179330 0.622192 Sm\n0.500000 0.979696 0.317639 P\n-0.000000 0.980015 0.817487 P\n-0.000000 0.019700 0.182467 P\n0.500000 0.020081 0.682494 P\n0.000000 0.997996 0.388306 P\n0.500000 0.996046 0.887932 P\n0.500000 0.004087 0.112035 P\n-0.000000 0.003985 0.611957 P\n0.500000 0.482661 0.437661 P\n-0.000000 0.483114 0.937401 P\n-0.000000 0.516889 0.062622 P\n0.500000 0.516988 0.562482 P\n0.000000 0.712143 0.413356 P\n0.500000 0.711975 0.913664 P\n0.500000 0.287982 0.086288 P\n0.000000 0.287493 0.586217 P\n0.500000 0.886709 0.236447 P\n0.000000 0.886548 0.736442 P\n0.000000 0.113484 0.263666 P\n0.500000 0.113408 0.763534 P\n0.500000 0.610346 0.274740 P\n0.000000 0.610180 0.774740 P\n-0.000000 0.389636 0.225356 P\n0.500000 0.389760 0.725245 P\n-0.000000 0.956875 0.471124 P\n0.500000 0.955929 0.971331 P\n0.500000 0.044161 0.028693 P\n-0.000000 0.043685 0.528491 P\n0.500000 0.532249 0.355660 P\n-0.000000 0.532283 0.855813 P\n-0.000000 0.467720 0.144165 P\n0.500000 0.467713 0.644182 P\n0.500000 0.320476 0.291824 P\n0.000000 0.320554 0.791031 P\n-0.000000 0.679485 0.208970 P\n0.500000 0.679500 0.708997 P\n0.500000 0.777849 0.056001 P\n0.000000 0.777564 0.555888 P\n-0.000000 0.229749 0.442563 P\n0.500000 0.222243 0.943988 P\n-0.000000 0.676404 0.495121 P\n0.500000 0.676922 0.995078 P\n0.500000 0.323089 0.004920 P\n-0.000000 0.320516 0.503511 P\n0.500000 0.238668 0.374446 P\n-0.000000 0.241832 0.872925 P\n-0.000000 0.758183 0.127057 P\n0.500000 0.758095 0.627018 P\n-0.000000 0.760839 0.333566 P\n0.500000 0.761497 0.833495 P\n0.500000 0.238394 0.166509 P\n-0.000000 0.238639 0.666541 P\n-0.000000 0.936407 0.339061 Ir\n0.500000 0.937211 0.838917 Ir\n0.500000 0.062713 0.161107 Ir\n0.000000 0.062893 0.661025 Ir\n0.500000 0.356694 0.340495 Ir\n-0.000000 0.356236 0.839140 Ir\n-0.000000 0.643683 0.160863 Ir\n0.500000 0.643753 0.660883 Ir\n0.500000 0.372516 0.136650 Ir\n0.000000 0.372479 0.636552 Ir\n-0.000000 0.625945 0.363870 Ir\n0.500000 0.627507 0.863387 Ir\n0.500000 0.607523 0.045156 Ir\n-0.000000 0.606900 0.544801 Ir\n-0.000000 0.400415 0.455299 Ir\n0.500000 0.392535 0.954896 Ir\n0.500000 0.611229 0.406211 Ir\n-0.000000 0.610658 0.905583 Ir\n0.000000 0.389349 0.094459 Ir\n0.500000 0.389467 0.594319 Ir\n0.000000 0.941076 0.133602 Ir\n0.500000 0.941045 0.633619 Ir\n0.500000 0.057484 0.366528 Ir\n0.000000 0.058871 0.866422 Ir\n0.000000 0.889196 0.424168 Ir\n0.500000 0.889497 0.924272 Ir\n0.500000 0.110669 0.075726 Ir\n-0.000000 0.110783 0.575481 Ir\n-0.000000 0.600268 0.449547 Ir\n0.500000 0.599792 0.949786 Ir\n0.500000 0.400174 0.050216 Ir\n0.000000 0.398926 0.550059 Ir\n0.500000 0.668907 0.322667 Ir\n-0.000000 0.669606 0.822549 Ir\n-0.000000 0.330439 0.177498 Ir\n0.500000 0.330370 0.677414 Ir\n-0.000000 0.975169 0.228255 Ir\n0.500000 0.975177 0.728249 Ir\n0.500000 0.024615 0.271802 Ir\n-0.000000 0.024821 0.771738 Ir\n0.500000 0.426440 0.252455 Ir\n0.000000 0.426363 0.752272 Ir\n-0.000000 0.573484 0.247729 Ir\n0.500000 0.573462 0.747701 Ir\n0.500000 0.862437 0.013491 Ir\n-0.000000 0.862762 0.513394 Ir\n-0.000000 0.138486 0.486739 Ir\n0.500000 0.137526 0.986497 Ir\n0.500000 0.275225 0.474381 Ir\n0.000000 0.280533 0.979061 Ir\n0.000000 0.719441 0.020951 Ir\n0.500000 0.719871 0.520916 Ir\n0.500000 0.711615 0.234221 Ir\n-0.000000 0.711545 0.734242 Ir\n-0.000000 0.288865 0.266165 Ir\n0.500000 0.288456 0.765779 Ir\n-0.000000 0.999984 0.000002 Ir\n0.500000 0.000590 0.500331 Ir\n0.500000 0.822018 0.106086 Ir\n0.000000 0.821898 0.606057 Ir\n-0.000000 0.179783 0.393824 Ir\n0.500000 0.177982 0.893976 Ir\n-0.000000 0.298996 0.920722 Ir\n0.000000 0.701021 0.079286 Ir\n0.500000 0.701055 0.579139 Ir\n",
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"elements": [
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"P",
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],
"chemical_system": "Ir-P-Sm",
"density": 12.324135616956173,
"density_atomic": 0.058606940837423786,
"volume": 2508.2353369676707,
"volume_molar": 10.275473645187308,
"formula_full": "Sm30 P52 Ir65",
"formula_reduced": "Sm30(P4Ir5)13",
"formula_anonymous": "A30B52C65",
"energy": -1145.30094721,
"energy_per_atom": -7.791162906190476,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"total_magnetization": 0.1382232,
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"updated_at": "2021-11-28T01:38:16.278000Z",
"spacegroup": 6
},
{
"id": "mp-1202148",
"created_at": "2022-09-04T14:48:11.419682Z",
"structure_string": "B2 P8 H72 Rh2 C72 F40\n1.0\n11.547376 0.003501 -4.166052\n-3.176035 11.953724 -3.248695\n0.002406 0.000166 16.051324\nB P H Rh C F\n2 8 72 2 72 40\ndirect\n0.394684 0.671727 0.744277 B\n0.605316 0.328273 0.255723 B\n0.833992 0.124473 0.866671 P\n0.166008 0.875527 0.133329 P\n0.893220 0.384722 0.744181 P\n0.106780 0.615278 0.255819 P\n0.095041 0.278323 0.884504 P\n0.904959 0.721677 0.115496 P\n0.774112 0.106687 0.637026 P\n0.225888 0.893313 0.362974 P\n0.157415 0.225076 0.754485 H\n0.842585 0.774924 0.245515 H\n0.171227 0.371945 0.792797 H\n0.828773 0.628055 0.207203 H\n0.280445 0.314579 0.859028 H\n0.719555 0.685421 0.140972 H\n0.654707 0.192453 0.835612 H\n0.345293 0.807547 0.164388 H\n0.622762 0.051635 0.762790 H\n0.377238 0.948365 0.237210 H\n0.643498 0.079930 0.882504 H\n0.356502 0.920070 0.117496 H\n0.973331 0.587252 0.809205 H\n0.026669 0.412748 0.190795 H\n0.996134 0.523554 0.899122 H\n0.003866 0.476446 0.100878 H\n0.089380 0.516861 0.834085 H\n0.910620 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"elements": [
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"H",
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"C",
"F"
],
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"density": 1.6279896458212915,
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"formula_full": "B2 P8 H72 Rh2 C72 F40",
"formula_reduced": "BP4H36Rh(C9F5)4",
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"energy": -1162.74356757,
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"updated_at": "2021-11-28T01:38:25.872000Z",
"spacegroup": 2
},
{
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"created_at": "2022-09-04T14:42:09.697298Z",
"structure_string": "La20 Sm12 Cr28 Fe4 O80\n1.0\n-0.081857 -0.019558 11.076929\n11.499393 -0.008576 -0.082779\n-5.720785 15.806482 -5.525222\nLa Sm Cr Fe O\n20 12 28 4 80\ndirect\n0.307499 0.062624 0.613089 La\n0.310912 0.561992 0.611653 La\n0.810244 0.062954 0.618517 La\n0.807976 0.565555 0.619915 La\n0.189625 0.433964 0.381382 La\n0.185271 0.437933 0.883049 La\n0.190626 0.934788 0.381317 La\n0.690080 0.436962 0.380136 La\n0.687761 0.934986 0.379027 La\n0.057850 0.307124 0.121179 La\n0.056350 0.297638 0.614896 La\n0.054497 0.808095 0.616887 La\n0.562405 0.300559 0.617222 La\n0.437363 0.193518 0.379029 La\n0.447733 0.198982 0.886551 La\n0.437597 0.691265 0.378251 La\n0.452093 0.700711 0.890058 La\n0.942408 0.199766 0.381705 La\n0.938635 0.191997 0.880061 La\n0.944672 0.693699 0.381483 La\n0.305224 0.062989 0.115868 Sm\n0.306401 0.563347 0.115707 Sm\n0.795789 0.062340 0.114140 Sm\n0.797749 0.559356 0.114903 Sm\n0.187359 0.940268 0.887305 Sm\n0.697537 0.435646 0.887356 Sm\n0.691626 0.935458 0.883767 Sm\n0.057375 0.800821 0.113473 Sm\n0.552684 0.302836 0.117294 Sm\n0.545883 0.802143 0.116377 Sm\n0.560365 0.800470 0.614009 Sm\n0.935213 0.697269 0.883517 Sm\n0.005472 0.000219 0.001654 Cr\n0.001654 0.998291 0.496526 Cr\n0.005841 0.502050 0.001214 Cr\n0.004645 0.503876 0.504253 Cr\n0.504400 0.999505 0.998050 Cr\n0.506294 0.997115 0.499823 Cr\n0.505554 0.499177 0.999136 Cr\n0.506335 0.499919 0.500499 Cr\n0.254076 0.250506 0.000286 Cr\n0.256117 0.250814 0.501348 Cr\n0.251827 0.750933 0.997381 Cr\n0.258814 0.750676 0.503176 Cr\n0.757139 0.247793 0.001246 Cr\n0.752432 0.250922 0.498757 Cr\n0.760293 0.749425 0.004000 Cr\n0.752967 0.750088 0.499623 Cr\n0.115514 0.117893 0.246373 Cr\n0.128538 0.122571 0.753851 Cr\n0.119527 0.625032 0.248208 Cr\n0.620759 0.122321 0.248678 Cr\n0.619492 0.117867 0.751026 Cr\n0.621662 0.624192 0.248849 Cr\n0.618465 0.621316 0.752392 Cr\n0.370913 0.377358 0.248393 Cr\n0.363540 0.876697 0.247802 Cr\n0.867134 0.380005 0.248425 Cr\n0.867955 0.378992 0.751530 Cr\n0.867967 0.873796 0.751966 Cr\n0.117634 0.611765 0.752766 Fe\n0.367530 0.397250 0.751380 Fe\n0.370170 0.893457 0.751144 Fe\n0.862707 0.887987 0.243181 Fe\n0.116294 0.116883 0.478055 O\n0.114395 0.112682 0.973719 O\n0.121698 0.619449 0.485643 O\n0.108753 0.618967 0.971372 O\n0.614747 0.114907 0.475296 O\n0.620903 0.109402 0.973055 O\n0.615086 0.616628 0.477329 O\n0.624621 0.609442 0.974832 O\n0.141408 0.389691 0.025915 O\n0.135152 0.389863 0.523481 O\n0.138751 0.885950 0.025265 O\n0.142488 0.877778 0.521838 O\n0.640718 0.372458 0.025655 O\n0.639894 0.387417 0.524224 O\n0.641071 0.871854 0.026937 O\n0.640538 0.881509 0.525563 O\n0.370802 0.104478 0.481439 O\n0.357510 0.111668 0.971599 O\n0.369395 0.610855 0.481801 O\n0.362292 0.617041 0.976238 O\n0.863026 0.118296 0.476002 O\n0.864139 0.103032 0.973249 O\n0.867246 0.616868 0.480628 O\n0.869132 0.610034 0.974951 O\n0.390127 0.391373 0.027239 O\n0.392611 0.390293 0.524601 O\n0.385223 0.891565 0.023065 O\n0.395768 0.884739 0.525769 O\n0.886592 0.397892 0.027107 O\n0.888718 0.390900 0.525019 O\n0.892611 0.894254 0.030882 O\n0.886502 0.887049 0.521175 O\n0.089965 0.105854 0.123691 O\n0.080101 0.102243 0.629708 O\n0.091738 0.608900 0.123801 O\n0.075778 0.609402 0.633894 O\n0.587632 0.109275 0.125248 O\n0.579289 0.100854 0.625535 O\n0.589793 0.611474 0.125868 O\n0.577038 0.606315 0.626170 O\n0.450533 0.397649 0.375707 O\n0.459920 0.394068 0.865903 O\n0.451521 0.894064 0.373921 O\n0.463886 0.890736 0.865641 O\n0.949790 0.404175 0.376838 O\n0.949123 0.395449 0.876701 O\n0.949682 0.888029 0.360231 O\n0.958148 0.892126 0.876514 O\n0.336817 0.264495 0.124096 O\n0.333120 0.279728 0.635757 O\n0.332082 0.767171 0.122482 O\n0.340923 0.779603 0.632711 O\n0.833962 0.263786 0.124645 O\n0.823190 0.273438 0.625507 O\n0.844667 0.765184 0.129533 O\n0.822261 0.773720 0.625663 O\n0.199213 0.224923 0.372048 O\n0.198056 0.234756 0.877097 O\n0.199176 0.724962 0.377266 O\n0.200271 0.732156 0.869725 O\n0.697114 0.230564 0.374837 O\n0.701771 0.231365 0.876405 O\n0.697176 0.728202 0.375629 O\n0.711660 0.733776 0.878472 O\n0.415940 0.062763 0.244799 O\n0.416810 0.068656 0.749762 O\n0.419514 0.565732 0.244141 O\n0.409308 0.577249 0.751213 O\n0.909030 0.064633 0.244571 O\n0.927252 0.058424 0.749823 O\n0.916444 0.571896 0.244895 O\n0.933318 0.570597 0.756166 O\n0.175291 0.439029 0.251654 O\n0.180772 0.441089 0.749953 O\n0.156186 0.926647 0.245027 O\n0.183569 0.921195 0.755793 O\n0.668182 0.431808 0.245417 O\n0.664563 0.430339 0.755185 O\n0.675887 0.926369 0.243414 O\n0.658156 0.922053 0.749941 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.225833272541902,
"density_atomic": 0.0715886842846366,
"volume": 2011.4910818510925,
"volume_molar": 8.412140578049973,
"formula_full": "La20 Sm12 Cr28 Fe4 O80",
"formula_reduced": "La5Sm3Cr7FeO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1262.2675188100002,
"energy_per_atom": -8.76574665840278,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1142.31151881,
"band_gap": 0.0597000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 127.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.882000Z",
"spacegroup": 1
},
{
"id": "mp-1198065",
"created_at": "2022-09-04T14:43:58.006775Z",
"structure_string": "Ba24 Mg24 B24 O72 F24\n1.0\n15.431967 8.898542 0.000000\n-15.431967 8.898542 0.000000\n0.000000 0.001870 8.247719\nBa Mg B O F\n24 24 24 72 24\ndirect\n0.098502 0.288598 0.796634 Ba\n0.288598 0.098502 0.296634 Ba\n0.911680 0.915272 0.783733 Ba\n0.915272 0.911680 0.283733 Ba\n0.114036 0.298659 0.293480 Ba\n0.298659 0.114036 0.793480 Ba\n0.786497 0.094890 0.822636 Ba\n0.094890 0.786497 0.322636 Ba\n0.595662 0.787881 0.808467 Ba\n0.787881 0.595662 0.308467 Ba\n0.290413 0.600362 0.825656 Ba\n0.600362 0.290413 0.325656 Ba\n0.801098 0.116495 0.323656 Ba\n0.116495 0.801098 0.823656 Ba\n0.409430 0.420562 0.794779 Ba\n0.420562 0.409430 0.294779 Ba\n0.418149 0.911844 0.836103 Ba\n0.911844 0.418149 0.336103 Ba\n0.916665 0.409092 0.837221 Ba\n0.409092 0.916665 0.337221 Ba\n0.802541 0.614850 0.810754 Ba\n0.614850 0.802541 0.310754 Ba\n0.300443 0.612902 0.326990 Ba\n0.612902 0.300443 0.826990 Ba\n0.243920 0.241527 0.532487 Mg\n0.241527 0.243920 0.032487 Mg\n0.959564 0.099926 0.035849 Mg\n0.099926 0.959564 0.535849 Mg\n0.964825 0.106044 0.531608 Mg\n0.106044 0.964825 0.031608 Mg\n0.600511 0.961929 0.582190 Mg\n0.961929 0.600511 0.082190 Mg\n0.101656 0.459960 0.580191 Mg\n0.459960 0.101656 0.080191 Mg\n0.742126 0.243049 0.079672 Mg\n0.243049 0.742126 0.579672 Mg\n0.967018 0.606016 0.589093 Mg\n0.606016 0.967018 0.089093 Mg\n0.743615 0.241867 0.583914 Mg\n0.241867 0.743615 0.083914 Mg\n0.106380 0.464588 0.087522 Mg\n0.464588 0.106380 0.587522 Mg\n0.743599 0.744421 0.055691 Mg\n0.744421 0.743599 0.555691 Mg\n0.461326 0.600726 0.055247 Mg\n0.600726 0.461326 0.555247 Mg\n0.466936 0.606191 0.543799 Mg\n0.606191 0.466936 0.043799 Mg\n0.602251 0.102188 0.579911 B\n0.102188 0.602251 0.079911 B\n0.600980 0.103913 0.080703 B\n0.103913 0.600980 0.580703 B\n0.102286 0.100744 0.535335 B\n0.100744 0.102286 0.035335 B\n0.939005 0.269331 0.567969 B\n0.269331 0.939005 0.067969 B\n0.272265 0.438125 0.553823 B\n0.438125 0.272265 0.053823 B\n0.268193 0.438557 0.050949 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O\n0.184605 0.915741 0.552558 O\n0.470185 0.718291 0.509597 O\n0.718291 0.470185 0.009597 O\n0.748447 0.854515 0.099992 O\n0.854515 0.748447 0.599992 O\n0.792103 0.374070 0.598365 O\n0.374070 0.792103 0.098365 O\n0.495799 0.849769 0.638035 O\n0.849769 0.495799 0.138035 O\n0.677021 0.096840 0.570232 O\n0.096840 0.677021 0.070232 O\n0.350038 0.496886 0.993869 O\n0.496886 0.350038 0.493869 O\n0.851282 0.237996 0.573301 O\n0.237996 0.851282 0.073301 O\n0.185863 0.415520 0.559993 O\n0.415520 0.185863 0.059993 O\n0.353320 0.744523 0.553684 O\n0.744523 0.353320 0.053684 O\n0.944768 0.081271 0.282542 F\n0.081271 0.944768 0.782542 F\n0.245555 0.245046 0.280653 F\n0.245046 0.245555 0.780653 F\n0.442661 0.578594 0.297964 F\n0.578594 0.442661 0.797964 F\n0.760045 0.735171 0.306282 F\n0.735171 0.760045 0.806282 F\n0.970648 0.118753 0.781904 F\n0.118753 0.970648 0.281904 F\n0.614166 0.974023 0.837831 F\n0.974023 0.614166 0.337831 F\n0.079555 0.443658 0.334990 F\n0.443658 0.079555 0.834990 F\n0.474839 0.619238 0.796630 F\n0.619238 0.474839 0.296630 F\n0.125040 0.470769 0.835296 F\n0.470769 0.125040 0.335296 F\n0.740873 0.250652 0.332875 F\n0.250652 0.740873 0.832875 F\n0.944824 0.581608 0.837880 F\n0.581608 0.944824 0.337880 F\n0.751114 0.237159 0.832773 F\n0.237159 0.751114 0.332773 F\n",
"nsites": 168,
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"elements": [
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"Mg",
"B",
"O",
"F"
],
"chemical_system": "B-Ba-F-Mg-O",
"density": 4.212620443290655,
"density_atomic": 0.0741660738798862,
"volume": 2265.186644126264,
"volume_molar": 8.1198052491669,
"formula_full": "Ba24 Mg24 B24 O72 F24",
"formula_reduced": "BaMgBO3F",
"formula_anonymous": "ABCDE3",
"energy": -1202.77647736,
"energy_per_atom": -7.159383793809523,
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"formation_energy": null,
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"energy_uncorrected": -1142.22447736,
"band_gap": 4.1903,
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"total_magnetization": 0.382673,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.015000Z",
"spacegroup": 9
},
{
"id": "mp-1076797",
"created_at": "2022-09-04T14:43:50.112113Z",
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"updated_at": "2021-11-28T01:36:19.966000Z",
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},
{
"id": "mp-686482",
"created_at": "2022-09-04T14:42:52.401342Z",
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},
{
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}