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{
"id": "oqmd-24059",
"created_at": "2022-09-04T14:53:16.104390Z",
"updated_at": "2022-09-04T14:53:16.104417Z",
"structure_string": "Mg12 B24 H96\n1.0\n7.706668 7.706668 7.706668\n7.706668 -7.706668 -7.706668\n-7.706668 7.706668 -7.706668\nB H Mg\n24 96 12\ndirect\n0.129477 0.314739 0.064739 B\n0.435261 0.750001 0.064739 B\n0.814739 0.564738 0.129477 B\n0.935262 0.370523 0.185261 B\n0.750001 0.814739 0.185262 B\n0.685261 0.314738 0.250000 B\n0.064739 0.935262 0.250000 B\n0.629478 0.064739 0.314738 B\n0.185262 0.250000 0.314739 B\n0.435261 0.185262 0.370523 B\n0.250000 0.564739 0.435261 B\n0.685262 0.870523 0.435261 B\n0.314738 0.129477 0.564739 B\n0.750000 0.435261 0.564739 B\n0.564739 0.814739 0.629478 B\n0.814739 0.750000 0.685261 B\n0.370523 0.935261 0.685261 B\n0.935262 0.064739 0.750000 B\n0.314739 0.685262 0.750001 B\n0.250000 0.185261 0.814739 B\n0.064739 0.629478 0.814739 B\n0.185261 0.435261 0.870523 B\n0.564738 0.250000 0.935261 B\n0.870523 0.685261 0.935262 B\n0.580903 0.339564 0.019121 H\n0.938217 0.679557 0.019121 H\n0.349101 0.769528 0.046621 H\n0.197521 0.277093 0.046622 H\n0.820443 0.480879 0.061782 H\n0.741340 0.580904 0.061782 H\n0.849101 0.302480 0.079573 H\n0.730471 0.777093 0.079573 H\n0.061782 0.241339 0.080903 H\n0.519121 0.839564 0.080903 H\n0.197520 0.420427 0.150899 H\n0.453378 0.730471 0.150899 H\n0.679556 0.241339 0.160436 H\n0.980879 0.919096 0.160436 H\n0.019121 0.438217 0.179557 H\n0.660436 0.741339 0.179557 H\n0.920428 0.650899 0.197520 H\n0.777093 0.546621 0.197521 H\n0.953379 0.302480 0.222908 H\n0.769529 0.920428 0.222908 H\n0.579573 0.277093 0.230471 H\n0.150899 0.953379 0.230471 H\n0.179557 0.160436 0.241339 H\n0.561782 0.080903 0.241340 H\n0.919096 0.438217 0.258660 H\n0.839565 0.820443 0.258660 H\n0.046621 0.849101 0.269528 H\n0.722908 0.420428 0.269529 H\n0.697520 0.046621 0.277093 H\n0.079573 0.230471 0.277093 H\n0.349102 0.079573 0.302480 H\n0.453379 0.222908 0.302480 H\n0.258660 0.339564 0.320443 H\n0.561782 0.980879 0.320443 H\n0.080903 0.019121 0.339564 H\n0.758661 0.320443 0.339564 H\n0.269529 0.546621 0.349102 H\n0.579573 0.802480 0.349102 H\n0.160436 0.480878 0.419096 H\n0.758661 0.938217 0.419096 H\n0.697521 0.150899 0.420427 H\n0.222908 0.269529 0.420427 H\n0.419096 0.258660 0.438217 H\n0.519121 0.179557 0.438218 H\n0.230471 0.650899 0.453379 H\n0.722907 0.802480 0.453379 H\n0.320443 0.061782 0.480878 H\n0.660436 0.419096 0.480879 H\n0.339564 0.580903 0.519121 H\n0.679556 0.938217 0.519121 H\n0.277093 0.197520 0.546621 H\n0.769529 0.349102 0.546622 H\n0.580903 0.741339 0.561782 H\n0.480878 0.820443 0.561782 H\n0.302480 0.849101 0.579572 H\n0.777093 0.730471 0.579573 H\n0.241339 0.061782 0.580903 H\n0.839565 0.519121 0.580903 H\n0.730471 0.453379 0.650899 H\n0.420428 0.197521 0.650899 H\n0.241339 0.679556 0.660435 H\n0.919096 0.980879 0.660436 H\n0.741339 0.660436 0.679556 H\n0.438217 0.019121 0.679556 H\n0.546621 0.777093 0.697520 H\n0.650899 0.920428 0.697521 H\n0.920428 0.769529 0.722908 H\n0.302480 0.953379 0.722908 H\n0.953378 0.150899 0.730471 H\n0.277093 0.579573 0.730471 H\n0.160436 0.179557 0.741339 H\n0.080903 0.561782 0.741339 H\n0.820443 0.839565 0.758661 H\n0.438217 0.919096 0.758661 H\n0.420427 0.722907 0.769528 H\n0.849102 0.046622 0.769529 H\n0.230471 0.079573 0.777093 H\n0.046622 0.697520 0.777093 H\n0.079573 0.349101 0.802480 H\n0.222907 0.453378 0.802480 H\n0.339564 0.258660 0.820443 H\n0.980879 0.561782 0.820443 H\n0.320443 0.758661 0.839564 H\n0.019122 0.080904 0.839565 H\n0.546621 0.269529 0.849101 H\n0.802480 0.579573 0.849101 H\n0.938217 0.758661 0.919096 H\n0.480879 0.160436 0.919096 H\n0.150899 0.697520 0.920428 H\n0.269529 0.222908 0.920428 H\n0.258661 0.419096 0.938217 H\n0.179557 0.519121 0.938217 H\n0.650899 0.230471 0.953379 H\n0.802480 0.722908 0.953379 H\n0.419096 0.660436 0.980879 H\n0.061783 0.320443 0.980879 H\n0.749999 0.374999 0.125000 Mg\n0.875001 0.750001 0.125000 Mg\n0.125000 0.375000 0.250000 Mg\n0.625000 0.874999 0.250000 Mg\n0.250000 0.125000 0.375000 Mg\n0.625000 0.250000 0.375000 Mg\n0.375000 0.749999 0.625000 Mg\n0.749999 0.874999 0.625000 Mg\n0.374999 0.125000 0.749999 Mg\n0.874999 0.625000 0.749999 Mg\n0.125000 0.250000 0.874999 Mg\n0.250000 0.625000 0.874999 Mg\n",
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"elements": [
"B",
"H",
"Mg"
],
"chemical_system": "B-H-Mg",
"density": 0.5876082870259586,
"density_atomic": 0.07209646803141104,
"volume": 1830.8802581353937,
"volume_molar": 8.352892900906422,
"formula_full": "Mg12 B24 H96",
"formula_reduced": "Mg(BH4)2",
"formula_anonymous": "AB2C8",
"formation_energy": -0.231019740300613,
"spacegroup": 230
},
{
"id": "oqmd-19113",
"created_at": "2022-09-04T14:49:13.026189Z",
"updated_at": "2022-09-04T14:49:13.026216Z",
"structure_string": "Na2 C128\n1.0\n5.006593 -0.000170 0.000045\n-2.503444 4.335731 -0.000053\n0.000436 -0.000318 45.024584\nC Na\n128 2\ndirect\n0.000000 0.499989 0.028547 C\n0.499874 0.499986 0.028547 C\n0.499875 0.000000 0.028548 C\n0.333214 0.666646 0.028601 C\n0.999874 0.000000 0.028602 C\n0.833219 0.666654 0.028622 C\n0.833213 0.166643 0.028622 C\n0.333203 0.166640 0.028622 C\n0.000000 0.000000 0.085721 C\n0.166606 0.833390 0.085773 C\n0.166589 0.333230 0.085773 C\n0.666746 0.833377 0.085775 C\n0.666646 0.333319 0.085810 C\n0.000000 0.499973 0.085836 C\n0.500042 0.000000 0.085837 C\n0.500019 0.499955 0.085838 C\n0.499996 0.500082 0.143586 C\n0.000000 0.500074 0.143592 C\n0.500006 0.000000 0.143593 C\n0.333343 0.666723 0.143744 C\n0.333467 0.166778 0.143794 C\n0.833287 0.666591 0.143795 C\n0.833291 0.166779 0.143795 C\n0.000000 0.000000 0.143848 C\n0.000000 0.000000 0.200496 C\n0.500526 0.000994 0.200702 C\n0.998952 0.499421 0.200705 C\n0.666643 0.333304 0.200713 C\n0.500515 0.499433 0.200716 C\n0.667423 0.833713 0.200831 C\n0.166256 0.833701 0.200831 C\n0.166247 0.332537 0.200832 C\n0.667455 0.833702 0.299142 C\n0.166277 0.332519 0.299144 C\n0.166288 0.833683 0.299145 C\n0.500545 0.499427 0.299252 C\n0.666678 0.333300 0.299254 C\n0.500559 0.000996 0.299266 C\n0.998968 0.499403 0.299268 C\n0.000000 0.000000 0.299484 C\n0.000000 0.000000 0.356154 C\n0.333461 0.166761 0.356207 C\n0.833255 0.666560 0.356207 C\n0.833257 0.166748 0.356208 C\n0.333322 0.666695 0.356248 C\n0.000000 0.500032 0.356408 C\n0.499972 0.000000 0.356409 C\n0.499969 0.500042 0.356416 C\n0.000000 0.499965 0.414162 C\n0.500014 0.499950 0.414162 C\n0.500006 0.000000 0.414165 C\n0.666640 0.333354 0.414189 C\n0.666734 0.833390 0.414225 C\n0.166582 0.333229 0.414226 C\n0.166592 0.833400 0.414227 C\n0.000000 0.000000 0.414277 C\n0.833444 0.166671 0.471381 C\n0.833447 0.666679 0.471382 C\n0.333433 0.166670 0.471382 C\n0.000104 0.000000 0.471401 C\n0.333441 0.666673 0.471402 C\n0.000119 0.500024 0.471456 C\n0.500094 0.000000 0.471456 C\n0.500093 0.500025 0.471457 C\n0.500027 0.500069 0.528545 C\n0.000000 0.500063 0.528546 C\n0.500025 0.000000 0.528546 C\n0.666673 0.333409 0.528599 C\n0.000000 0.000000 0.528601 C\n0.166669 0.333405 0.528620 C\n0.666683 0.833417 0.528620 C\n0.166674 0.833416 0.528620 C\n0.000000 0.000000 0.585721 C\n0.833395 0.166620 0.585772 C\n0.333233 0.166621 0.585773 C\n0.833379 0.666764 0.585774 C\n0.333319 0.666673 0.585807 C\n0.499959 0.000000 0.585837 C\n0.000000 0.500069 0.585837 C\n0.499969 0.500061 0.585837 C\n0.500044 0.499971 0.643586 C\n0.000000 0.499958 0.643593 C\n0.500034 0.000000 0.643595 C\n0.666670 0.333307 0.643750 C\n0.666540 0.833243 0.643795 C\n0.166744 0.333416 0.643796 C\n0.166733 0.833247 0.643797 C\n0.000000 0.000000 0.643849 C\n0.000000 0.000000 0.700517 C\n0.499508 0.999040 0.700731 C\n0.001093 0.500629 0.700740 C\n0.333388 0.666739 0.700746 C\n0.499517 0.500607 0.700748 C\n0.833775 0.166349 0.700857 C\n0.332602 0.166329 0.700857 C\n0.833781 0.667499 0.700860 C\n0.833765 0.667453 0.799155 C\n0.332579 0.166260 0.799156 C\n0.833746 0.166280 0.799157 C\n0.499500 0.500559 0.799264 C\n0.333366 0.666667 0.799265 C\n0.001075 0.500574 0.799275 C\n0.499474 0.998969 0.799281 C\n0.000000 0.000000 0.799498 C\n0.000000 0.000000 0.856153 C\n0.666556 0.833224 0.856210 C\n0.166743 0.833228 0.856211 C\n0.166749 0.333427 0.856211 C\n0.666694 0.333288 0.856249 C\n0.500028 0.000000 0.856411 C\n0.000000 0.499942 0.856415 C\n0.500039 0.499934 0.856420 C\n0.499942 0.500009 0.914161 C\n0.499949 0.000000 0.914163 C\n0.000000 0.500031 0.914166 C\n0.333358 0.666676 0.914190 C\n0.833373 0.666742 0.914226 C\n0.333203 0.166578 0.914227 C\n0.833370 0.166595 0.914227 C\n0.000000 0.000000 0.914281 C\n0.166610 0.833241 0.971385 C\n0.666617 0.833242 0.971385 C\n0.166610 0.333237 0.971385 C\n0.000000 0.000000 0.971405 C\n0.666607 0.333238 0.971405 C\n0.499953 0.000000 0.971459 C\n0.000000 0.499899 0.971460 C\n0.499949 0.499898 0.971460 C\n0.333326 0.666664 0.249991 Na\n0.666627 0.333347 0.750017 Na\n",
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"elements": [
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],
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"density": 2.6901715535346877,
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"formula_full": "Na2 C128",
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{
"id": "oqmd-1523107",
"created_at": "2022-09-04T15:54:38.041752Z",
"updated_at": "2022-09-04T15:54:38.041790Z",
"structure_string": "Zn40 In10 Ga10 O70\n1.0\n5.736367 0.000000 0.000000\n-2.865976 8.281193 0.000000\n-0.064291 -3.456607 32.862691\nGa In O Zn\n10 10 70 40\ndirect\n0.081430 0.839408 0.088437 Ga\n0.688665 0.046141 0.098709 Ga\n0.863267 0.721987 0.323683 Ga\n0.462462 0.923139 0.325404 Ga\n0.657571 0.635863 0.592688 Ga\n0.737383 0.474023 0.675367 Ga\n0.881761 0.103736 0.750433 Ga\n0.081482 0.501961 0.750851 Ga\n0.361356 0.733998 0.825464 Ga\n0.312345 0.966059 0.907800 Ga\n0.200886 0.402276 0.000932 In\n0.996899 0.007013 0.002020 In\n0.600755 0.207237 0.005914 In\n0.903205 0.797995 0.499354 In\n0.299026 0.597528 0.499580 In\n0.102528 0.194601 0.499832 In\n0.701594 0.393573 0.499864 In\n0.501669 0.995230 0.499917 In\n0.799336 0.599928 0.996938 In\n0.405491 0.802684 0.999370 In\n0.482110 0.617904 0.030321 O\n0.074846 0.813970 0.030887 O\n0.881990 0.426433 0.031726 O\n0.267198 0.215262 0.033575 O\n0.664741 0.010386 0.034907 O\n0.634245 0.242207 0.098076 O\n0.008406 0.028080 0.098887 O\n0.404489 0.850053 0.102212 O\n0.836729 0.660924 0.104909 O\n0.232449 0.459778 0.108073 O\n0.703217 0.066081 0.160536 O\n0.296895 0.261827 0.164192 O\n0.898300 0.477716 0.179816 O\n0.110853 0.871695 0.182392 O\n0.516529 0.685013 0.182584 O\n0.636676 0.284928 0.240593 O\n0.036476 0.096003 0.242295 O\n0.248757 0.491716 0.243213 O\n0.849635 0.704455 0.261913 O\n0.445306 0.899513 0.262645 O\n0.326156 0.319430 0.317344 O\n0.923730 0.521814 0.318245 O\n0.725530 0.121328 0.321048 O\n0.534119 0.726590 0.324249 O\n0.130473 0.920880 0.324436 O\n0.878381 0.746529 0.386794 O\n0.480419 0.950602 0.387353 O\n0.275246 0.550817 0.393256 O\n0.674946 0.352252 0.394480 O\n0.078598 0.153183 0.394772 O\n0.164758 0.981799 0.467062 O\n0.562849 0.781011 0.467364 O\n0.760342 0.180630 0.468501 O\n0.955513 0.583819 0.468656 O\n0.363221 0.386021 0.470060 O\n0.843308 0.008272 0.533466 O\n0.242559 0.809900 0.533677 O\n0.039952 0.410997 0.533701 O\n0.443556 0.210944 0.534671 O\n0.644157 0.610494 0.536420 O\n0.343139 0.640638 0.608707 O\n0.912648 0.831705 0.609448 O\n0.119589 0.242301 0.611309 O\n0.525372 0.043823 0.612093 O\n0.729147 0.458393 0.613852 O\n0.483500 0.285344 0.682487 O\n0.670495 0.669171 0.683913 O\n0.269627 0.870591 0.684142 O\n0.063933 0.478751 0.685575 O\n0.879491 0.074262 0.688238 O\n0.762027 0.502860 0.745821 O\n0.557832 0.101322 0.747994 O\n0.139715 0.305322 0.748916 O\n0.949211 0.911683 0.754371 O\n0.341937 0.694411 0.755687 O\n0.895106 0.133956 0.812899 O\n0.097437 0.535348 0.815208 O\n0.494631 0.328952 0.815511 O\n0.298688 0.922884 0.817495 O\n0.681389 0.728984 0.819629 O\n0.370560 0.767534 0.887148 O\n0.996179 0.961670 0.889863 O\n0.171743 0.356637 0.890476 O\n0.565154 0.145091 0.890719 O\n0.772437 0.556415 0.891461 O\n0.324944 0.986561 0.964532 O\n0.732225 0.795096 0.965672 O\n0.133567 0.592138 0.966067 O\n0.522022 0.381733 0.967198 O\n0.915464 0.187463 0.968495 O\n0.487771 0.639398 0.090561 Zn\n0.898840 0.444720 0.093514 Zn\n0.289882 0.246855 0.100052 Zn\n0.836995 0.670922 0.168248 Zn\n0.433518 0.868320 0.168403 Zn\n0.237670 0.471526 0.174550 Zn\n0.631284 0.270221 0.177265 Zn\n0.034984 0.075677 0.179299 Zn\n0.515508 0.696887 0.245602 Zn\n0.113351 0.894301 0.246026 Zn\n0.911936 0.495667 0.247188 Zn\n0.314038 0.298861 0.255320 Zn\n0.715532 0.103201 0.257378 Zn\n0.258877 0.523832 0.331146 Zn\n0.661242 0.330991 0.333533 Zn\n0.067960 0.130641 0.333729 Zn\n0.551791 0.757373 0.404853 Zn\n0.148461 0.952986 0.405179 Zn\n0.946305 0.559817 0.407359 Zn\n0.743910 0.155645 0.407561 Zn\n0.345830 0.359929 0.409200 Zn\n0.055193 0.432111 0.592360 Zn\n0.849689 0.036498 0.592590 Zn\n0.259750 0.839494 0.592883 Zn\n0.449358 0.232824 0.594041 Zn\n0.336339 0.670234 0.670328 Zn\n0.937451 0.870092 0.671787 Zn\n0.135461 0.268104 0.672301 Zn\n0.539178 0.070479 0.674120 Zn\n0.281800 0.900126 0.747932 Zn\n0.685939 0.705466 0.750503 Zn\n0.484237 0.303379 0.752376 Zn\n0.964463 0.937178 0.825795 Zn\n0.564397 0.134298 0.828005 Zn\n0.166269 0.334234 0.829986 Zn\n0.758460 0.532330 0.830881 Zn\n0.717611 0.767291 0.906253 Zn\n0.111064 0.563299 0.907360 Zn\n0.508618 0.361770 0.908206 Zn\n0.913246 0.166411 0.909540 Zn\n",
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"elements": [
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],
"chemical_system": "Ga-In-O-Zn",
"density": 5.937242785134677,
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"volume": 1561.1080325604103,
"volume_molar": 7.231701779727272,
"formula_full": "Zn40 In10 Ga10 O70",
"formula_reduced": "Zn4InGaO7",
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},
{
"id": "oqmd-1673",
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