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{
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{
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{
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{
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{
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"structure_string": "Te4 H56 C12 S12 N24 F16\n1.0\n20.946923 0.000000 0.000000\n0.000000 6.238261 0.000000\n0.000000 1.162657 11.472543\nTe H C S N F\n4 56 12 12 24 16\ndirect\n0.093286 0.874011 0.956202 Te\n0.406714 0.874011 0.456202 Te\n0.593286 0.125989 0.543798 Te\n0.906714 0.125989 0.043798 Te\n0.976449 0.965934 0.613047 H\n0.851154 0.972891 0.505309 H\n0.523551 0.965934 0.113047 H\n0.648846 0.972891 0.005309 H\n0.496578 0.762785 0.930934 H\n0.646745 0.807287 0.716245 H\n0.301266 0.805126 0.788332 H\n0.131560 0.757329 0.541178 H\n0.877229 0.896983 0.729588 H\n0.650391 0.721316 0.866222 H\n0.003422 0.762785 0.430934 H\n0.853255 0.807287 0.216245 H\n0.198734 0.805126 0.288332 H\n0.811359 0.696788 0.822919 H\n0.368440 0.757329 0.041178 H\n0.622771 0.896983 0.229588 H\n0.849609 0.721316 0.366222 H\n0.836617 0.601369 0.982874 H\n0.688641 0.696788 0.322919 H\n0.476242 0.625927 0.636324 H\n0.663383 0.601369 0.482874 H\n0.311771 0.532433 0.831967 H\n0.917170 0.598897 0.542187 H\n0.023758 0.625927 0.136324 H\n0.489451 0.515492 0.781476 H\n0.188229 0.532433 0.331967 H\n0.989451 0.484508 0.718524 H\n0.417170 0.401103 0.957813 H\n0.582830 0.598897 0.042187 H\n0.010549 0.515492 0.281476 H\n0.811771 0.467567 0.668033 H\n0.510549 0.484508 0.218524 H\n0.976242 0.374073 0.863676 H\n0.082830 0.401103 0.457813 H\n0.688229 0.467567 0.168033 H\n0.336617 0.398631 0.517126 H\n0.523758 0.374073 0.363676 H\n0.311359 0.303212 0.677081 H\n0.163383 0.398631 0.017126 H\n0.150391 0.278684 0.633778 H\n0.377229 0.103017 0.770412 H\n0.631560 0.242671 0.958822 H\n0.188641 0.303212 0.177081 H\n0.801266 0.194874 0.711668 H\n0.146745 0.192713 0.783755 H\n0.996578 0.237215 0.569066 H\n0.349609 0.278684 0.133778 H\n0.122771 0.103017 0.270412 H\n0.868440 0.242671 0.458822 H\n0.698734 0.194874 0.211668 H\n0.353255 0.192713 0.283755 H\n0.503422 0.237215 0.069066 H\n0.351154 0.027109 0.994691 H\n0.476449 0.034066 0.886953 H\n0.148846 0.027109 0.494691 H\n0.023551 0.034066 0.386953 H\n0.138787 0.954366 0.672321 C\n0.361213 0.954366 0.172321 C\n0.474115 0.842306 0.755996 C\n0.025885 0.842306 0.255996 C\n0.308248 0.618453 0.653043 C\n0.191752 0.618453 0.153043 C\n0.808248 0.381547 0.846957 C\n0.691752 0.381547 0.346957 C\n0.974115 0.157694 0.744004 C\n0.525885 0.157694 0.244004 C\n0.638787 0.045634 0.827679 C\n0.861213 0.045634 0.327679 C\n0.950938 0.938446 0.840792 S\n0.549062 0.938446 0.340792 S\n0.302697 0.858355 0.553699 S\n0.197303 0.858355 0.053699 S\n0.129915 0.726658 0.772715 S\n0.370085 0.726658 0.272715 S\n0.629915 0.273342 0.727285 S\n0.870085 0.273342 0.227285 S\n0.802697 0.141645 0.946301 S\n0.697303 0.141645 0.446301 S\n0.450938 0.061554 0.659208 S\n0.049062 0.061554 0.159208 S\n0.482067 0.878654 0.866749 N\n0.137580 0.912507 0.561211 N\n0.648769 0.845603 0.800628 N\n0.017933 0.878654 0.366749 N\n0.362420 0.912507 0.061211 N\n0.851231 0.845603 0.300628 N\n0.304310 0.652175 0.766061 N\n0.482682 0.647268 0.722043 N\n0.812772 0.569718 0.886273 N\n0.195690 0.652175 0.266061 N\n0.017318 0.647268 0.222043 N\n0.687228 0.569718 0.386273 N\n0.312772 0.430282 0.613727 N\n0.982682 0.352732 0.777957 N\n0.804310 0.347825 0.733939 N\n0.187228 0.430282 0.113727 N\n0.517318 0.352732 0.277957 N\n0.695690 0.347825 0.233939 N\n0.148769 0.154397 0.699372 N\n0.637580 0.087493 0.938789 N\n0.982067 0.121346 0.633251 N\n0.351231 0.154397 0.199372 N\n0.862420 0.087493 0.438789 N\n0.517933 0.121346 0.133251 N\n0.839396 0.896485 0.677846 F\n0.660604 0.896485 0.177846 F\n0.636828 0.636646 0.568532 F\n0.965211 0.673575 0.575917 F\n0.863172 0.636646 0.068532 F\n0.534789 0.673575 0.075917 F\n0.371614 0.468743 0.990944 F\n0.871614 0.531257 0.509056 F\n0.128386 0.468743 0.490944 F\n0.628386 0.531257 0.009056 F\n0.465211 0.326425 0.924083 F\n0.136828 0.363354 0.931468 F\n0.034789 0.326425 0.424083 F\n0.363172 0.363354 0.431468 F\n0.339396 0.103515 0.822154 F\n0.160604 0.103515 0.322154 F\n",
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},
{
"id": "mp-768114",
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"structure_string": "Li12 Ti18 O40\n1.0\n2.987620 5.172982 0.000000\n-2.987620 5.172982 0.000000\n0.000000 3.422552 24.456152\nLi Ti O\n12 18 40\ndirect\n0.971353 0.971353 0.074065 Li\n0.224411 0.224411 0.326021 Li\n0.630679 0.630679 0.122334 Li\n0.175682 0.175682 0.473347 Li\n0.572972 0.572972 0.274728 Li\n0.500000 0.500000 0.500000 Li\n0.824318 0.824318 0.526653 Li\n0.427028 0.427028 0.725272 Li\n0.028647 0.028647 0.925935 Li\n0.775589 0.775589 0.673979 Li\n0.369321 0.369321 0.877666 Li\n0.500000 0.500000 0.000000 Li\n0.095636 0.598297 0.200668 Ti\n0.312366 0.312366 0.095972 Ti\n0.100992 0.100992 0.198763 Ti\n0.598297 0.095636 0.200668 Ti\n0.695770 0.695770 0.402176 Ti\n0.206393 0.692558 0.402174 Ti\n0.307442 0.793607 0.597826 Ti\n0.098080 0.098080 0.698278 Ti\n0.901920 0.901920 0.301722 Ti\n0.692558 0.206393 0.402174 Ti\n0.793607 0.307442 0.597826 Ti\n0.304230 0.304230 0.597824 Ti\n0.000000 0.500000 0.000000 Ti\n0.899008 0.899008 0.801237 Ti\n0.401703 0.904364 0.799332 Ti\n0.904364 0.401703 0.799332 Ti\n0.687634 0.687634 0.904028 Ti\n0.500000 0.000000 0.000000 Ti\n0.984029 0.430006 0.153983 O\n0.432794 0.432794 0.152853 O\n0.033012 0.586809 0.351620 O\n0.430006 0.984029 0.153983 O\n0.252372 0.252372 0.243069 O\n0.215971 0.768295 0.247662 O\n0.767266 0.767266 0.247906 O\n0.586809 0.033012 0.351620 O\n0.031091 0.031091 0.352139 O\n0.365506 0.827939 0.442643 O\n0.946714 0.946714 0.158105 O\n0.547811 0.547811 0.356996 O\n0.768295 0.215971 0.247662 O\n0.147757 0.147757 0.556695 O\n0.827939 0.365506 0.442643 O\n0.364476 0.364476 0.442272 O\n0.172061 0.634494 0.557357 O\n0.635524 0.635524 0.557728 O\n0.231705 0.784029 0.752338 O\n0.634494 0.172061 0.557357 O\n0.452189 0.452189 0.643004 O\n0.852243 0.852243 0.443305 O\n0.053286 0.053286 0.841895 O\n0.968909 0.968909 0.647861 O\n0.413191 0.966988 0.648380 O\n0.567206 0.567206 0.847147 O\n0.015971 0.569994 0.846017 O\n0.784029 0.231705 0.752338 O\n0.232734 0.232734 0.752094 O\n0.747628 0.747628 0.756931 O\n0.336168 0.336168 0.959328 O\n0.152870 0.612492 0.051046 O\n0.569994 0.015971 0.846017 O\n0.966988 0.413191 0.648380 O\n0.612492 0.152870 0.051046 O\n0.165478 0.165478 0.048519 O\n0.834522 0.834522 0.951481 O\n0.387508 0.847130 0.948954 O\n0.847130 0.387508 0.948954 O\n0.663832 0.663832 0.040672 O\n",
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{
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"elements": [
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"formula_full": "Cd48 As32",
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},
{
"id": "mp-1022982",
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"structure_string": "Ba2 Mg12 Mn2\n1.0\n5.169863 0.000000 0.000000\n0.000000 6.871127 0.000000\n0.000000 0.000000 11.842283\nBa Mg Mn\n2 12 2\ndirect\n0.500000 0.500000 0.170236 Ba\n0.500000 0.000000 0.670236 Ba\n0.000000 0.222757 0.070988 Mg\n0.000000 0.777243 0.070988 Mg\n0.000000 0.500000 0.833998 Mg\n0.500000 0.232624 0.918424 Mg\n0.500000 0.767376 0.918424 Mg\n0.500000 0.500000 0.661284 Mg\n0.000000 0.722757 0.570988 Mg\n0.000000 0.277243 0.570988 Mg\n0.000000 0.000000 0.333998 Mg\n0.500000 0.732624 0.418424 Mg\n0.500000 0.267376 0.418424 Mg\n0.500000 0.000000 0.161284 Mg\n0.000000 0.500000 0.355659 Mn\n0.000000 0.000000 0.855659 Mn\n",
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],
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"formula_full": "Ba2 Mg12 Mn2",
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{
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"structure_string": "Sr6 H2\n1.0\n3.933089 -6.812311 0.000000\n3.933089 6.812311 0.000000\n0.000000 0.000000 6.672556\nSr H\n6 2\ndirect\n0.167137 0.334274 0.250000 Sr\n0.665726 0.832863 0.250000 Sr\n0.167137 0.832863 0.250000 Sr\n0.832863 0.665726 0.750000 Sr\n0.334274 0.167137 0.750000 Sr\n0.832863 0.167137 0.750000 Sr\n0.333333 0.666667 0.750000 H\n0.666667 0.333333 0.250000 H\n",
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{
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"structure_string": "Mg1 P4 H24 N8 O8\n1.0\n7.292016 -0.004753 -3.464352\n-0.105770 8.541260 -0.196290\n-0.004701 -0.172035 7.209892\nMg P H N O\n1 4 24 8 8\ndirect\n0.615969 0.187152 0.067114 Mg\n0.873032 0.485945 0.836996 P\n0.141795 0.958920 0.657779 P\n0.126137 0.534769 0.128642 P\n0.880169 0.003167 0.390877 P\n0.958712 0.222674 0.830486 H\n0.081044 0.696623 0.674047 H\n0.059945 0.795037 0.178633 H\n0.955135 0.267552 0.371880 H\n0.755476 0.242619 0.844583 H\n0.198828 0.726067 0.534629 H\n0.188910 0.778663 0.049765 H\n0.832573 0.247529 0.511208 H\n0.288526 0.443543 0.823419 H\n0.699208 0.892324 0.645592 H\n0.695727 0.581341 0.144496 H\n0.272379 0.086373 0.370614 H\n0.236748 0.448987 0.561399 H\n0.752662 0.914507 0.904710 H\n0.745450 0.569148 0.400954 H\n0.230070 0.066762 0.107508 H\n0.460789 0.456183 0.751442 H\n0.532885 0.912595 0.727838 H\n0.520887 0.561473 0.212687 H\n0.444361 0.077815 0.297617 H\n0.335211 0.289837 0.703362 H\n0.659796 0.743679 0.778065 H\n0.653188 0.731659 0.281244 H\n0.312892 0.237403 0.240394 H\n0.844320 0.290245 0.790337 N\n0.179185 0.766957 0.659177 N\n0.159633 0.729858 0.159557 N\n0.856792 0.201638 0.389863 N\n0.327820 0.411393 0.707116 N\n0.660560 0.865393 0.762331 N\n0.652910 0.610074 0.258377 N\n0.312650 0.117372 0.255436 N\n0.906120 0.554878 0.664047 O\n0.117068 0.010822 0.848722 O\n0.092217 0.476337 0.306042 O\n0.894056 0.954882 0.191705 O\n0.703734 0.546222 0.862517 O\n0.285809 0.040757 0.608338 O\n0.287215 0.464283 0.096091 O\n0.711409 0.939170 0.412364 O\n",
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{
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"created_at": "2022-09-04T14:40:17.801834Z",
"structure_string": "Rb56 Si24 Ge16 O68\n1.0\n8.014088 0.000000 0.000000\n0.000000 14.742058 0.000000\n0.000000 7.001598 32.335415\nRb Si Ge O\n56 24 16 68\ndirect\n0.514467 0.951464 0.891598 Rb\n0.862103 0.299061 0.639855 Rb\n0.864839 0.643665 0.471183 Rb\n0.447163 0.447047 0.888938 Rb\n0.947568 0.795583 0.757411 Rb\n0.014467 0.548536 0.608402 Rb\n0.948469 0.320676 0.883062 Rb\n0.010193 0.294367 0.757870 Rb\n0.636476 0.073742 0.215321 Rb\n0.137897 0.700939 0.360145 Rb\n0.485533 0.048536 0.108402 Rb\n0.457620 0.949464 0.567303 Rb\n0.042380 0.449464 0.067303 Rb\n0.051531 0.679324 0.116938 Rb\n0.531035 0.677826 0.629419 Rb\n0.551531 0.820676 0.383062 Rb\n0.448469 0.179324 0.616938 Rb\n0.052432 0.204417 0.242589 Rb\n0.552837 0.552953 0.111062 Rb\n0.988455 0.008179 0.932743 Rb\n0.511545 0.508179 0.432743 Rb\n0.510193 0.205633 0.742130 Rb\n0.468965 0.322174 0.370581 Rb\n0.957620 0.550536 0.932697 Rb\n0.902483 0.921348 0.287303 Rb\n0.863524 0.573742 0.715321 Rb\n0.098837 0.790998 0.644918 Rb\n0.363524 0.926258 0.784679 Rb\n0.901163 0.209002 0.355082 Rb\n0.635161 0.143665 0.971183 Rb\n0.489807 0.794367 0.257870 Rb\n0.598837 0.709002 0.855082 Rb\n0.401163 0.290998 0.144918 Rb\n0.130490 0.124066 0.466179 Rb\n0.989807 0.705633 0.242130 Rb\n0.135161 0.356335 0.528817 Rb\n0.136476 0.426258 0.284679 Rb\n0.542380 0.050536 0.432697 Rb\n0.011545 0.991821 0.067257 Rb\n0.447568 0.704417 0.742589 Rb\n0.869510 0.875934 0.533821 Rb\n0.097517 0.078652 0.712697 Rb\n0.488455 0.491821 0.567257 Rb\n0.402483 0.578652 0.212697 Rb\n0.985533 0.451464 0.391598 Rb\n0.052837 0.947047 0.388938 Rb\n0.947163 0.052953 0.611062 Rb\n0.630490 0.375934 0.033821 Rb\n0.369510 0.624066 0.966179 Rb\n0.362103 0.200939 0.860145 Rb\n0.597517 0.421348 0.787303 Rb\n0.364839 0.856335 0.028817 Rb\n0.637897 0.799061 0.139855 Rb\n0.552432 0.295583 0.257411 Rb\n0.031035 0.822174 0.870581 Rb\n0.968965 0.177826 0.129419 Rb\n0.857642 0.560708 0.825999 Si\n0.642358 0.060708 0.325999 Si\n0.896196 0.935355 0.176086 Si\n0.396196 0.564645 0.323914 Si\n0.227537 0.013385 0.201897 Si\n0.738314 0.646726 0.345508 Si\n0.142358 0.439292 0.174001 Si\n0.293150 0.145228 0.340229 Si\n0.272463 0.513385 0.701897 Si\n0.317738 0.974314 0.300913 Si\n0.603804 0.435355 0.676086 Si\n0.261686 0.353274 0.654492 Si\n0.182262 0.474314 0.800913 Si\n0.206850 0.645228 0.840229 Si\n0.682262 0.025686 0.699087 Si\n0.238314 0.853274 0.154492 Si\n0.817738 0.525686 0.199087 Si\n0.706850 0.854772 0.659771 Si\n0.727537 0.486615 0.298103 Si\n0.103804 0.064645 0.823914 Si\n0.761686 0.146726 0.845508 Si\n0.357642 0.939292 0.674001 Si\n0.793150 0.354772 0.159771 Si\n0.772463 0.986615 0.798103 Si\n0.287544 0.677282 0.473982 Ge\n0.766990 0.647314 0.021460 Ge\n0.475556 0.247424 0.491607 Ge\n0.787544 0.822718 0.026018 Ge\n0.735707 0.774383 0.955300 Ge\n0.764293 0.274383 0.455300 Ge\n0.266990 0.852686 0.478540 Ge\n0.235707 0.725617 0.544700 Ge\n0.024444 0.747424 0.991607 Ge\n0.975556 0.252576 0.008393 Ge\n0.712456 0.322718 0.526018 Ge\n0.733010 0.147314 0.521460 Ge\n0.264293 0.225617 0.044700 Ge\n0.212456 0.177282 0.973982 Ge\n0.233010 0.352686 0.978540 Ge\n0.524444 0.752576 0.508393 Ge\n0.765301 0.116107 0.290808 O\n0.504361 0.136546 0.339678 O\n0.295716 0.751510 0.178514 O\n0.772088 0.500893 0.867439 O\n0.778627 0.875449 0.211322 O\n0.204284 0.251510 0.678514 O\n0.761317 0.753184 0.684954 O\n0.276710 0.979509 0.251494 O\n0.479006 0.504134 0.699386 O\n0.813904 0.566340 0.319958 O\n0.695096 0.502068 0.637239 O\n0.723290 0.020491 0.748506 O\n0.227912 0.499107 0.132561 O\n0.278627 0.624551 0.288678 O\n0.751958 0.622114 0.171618 O\n0.976978 0.487518 0.803900 O\n0.313904 0.933660 0.180042 O\n0.726055 0.383117 0.112666 O\n0.971343 0.136097 0.842192 O\n0.748042 0.122114 0.671618 O\n0.261317 0.746816 0.815046 O\n0.792785 0.383907 0.317770 O\n0.776710 0.520491 0.248506 O\n0.265301 0.383893 0.209192 O\n0.523022 0.987518 0.303900 O\n0.251958 0.877886 0.328382 O\n0.234699 0.883893 0.709192 O\n0.248042 0.377886 0.828382 O\n0.707215 0.883907 0.817770 O\n0.520994 0.495866 0.300614 O\n0.773901 0.934590 0.686609 O\n0.738683 0.253184 0.184954 O\n0.297474 0.883952 0.106672 O\n0.795716 0.748490 0.321486 O\n0.028657 0.863903 0.157808 O\n0.273945 0.616883 0.887334 O\n0.304904 0.497932 0.362761 O\n0.226099 0.065410 0.313391 O\n0.004361 0.363454 0.160322 O\n0.704284 0.248490 0.821486 O\n0.727912 0.000893 0.367439 O\n0.995639 0.636546 0.839678 O\n0.186096 0.433660 0.680042 O\n0.726099 0.434590 0.186609 O\n0.686096 0.066340 0.819958 O\n0.202526 0.383952 0.606672 O\n0.804904 0.002068 0.137239 O\n0.797474 0.616048 0.393328 O\n0.734699 0.616107 0.790808 O\n0.471343 0.363903 0.657808 O\n0.238683 0.246816 0.315046 O\n0.528657 0.636097 0.342192 O\n0.226055 0.116883 0.387334 O\n0.272088 0.999107 0.632561 O\n0.979006 0.995866 0.800614 O\n0.273901 0.565410 0.813391 O\n0.702526 0.116048 0.893328 O\n0.495639 0.863454 0.660322 O\n0.292785 0.116093 0.182230 O\n0.223290 0.479509 0.751494 O\n0.476978 0.012482 0.696100 O\n0.207215 0.616093 0.682230 O\n0.221373 0.124551 0.788678 O\n0.023022 0.512482 0.196100 O\n0.195096 0.997932 0.862761 O\n0.020994 0.004134 0.199386 O\n0.721373 0.375449 0.711322 O\n0.773945 0.883117 0.612666 O\n",
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"formula_full": "Rb56 Si24 Ge16 O68",
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},
{
"id": "mp-2004",
"created_at": "2022-09-04T14:40:17.814538Z",
"structure_string": "Cu20 Sb6\n1.0\n5.038266 -8.726533 0.000000\n5.038266 8.726533 0.000000\n0.000000 0.000000 4.302196\nCu Sb\n20 6\ndirect\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.250000 Cu\n0.115935 0.166712 0.250000 Cu\n0.833288 0.949223 0.250000 Cu\n0.050777 0.884065 0.250000 Cu\n0.884065 0.833288 0.750000 Cu\n0.166712 0.050777 0.750000 Cu\n0.949223 0.115935 0.750000 Cu\n0.441141 0.417609 0.250000 Cu\n0.582391 0.023532 0.250000 Cu\n0.976468 0.558859 0.250000 Cu\n0.558859 0.582391 0.750000 Cu\n0.417609 0.976468 0.750000 Cu\n0.023532 0.441141 0.750000 Cu\n0.208694 0.503792 0.250000 Cu\n0.496208 0.704902 0.250000 Cu\n0.295098 0.791306 0.250000 Cu\n0.791306 0.496208 0.750000 Cu\n0.503792 0.295098 0.750000 Cu\n0.704902 0.208694 0.750000 Cu\n0.362463 0.106850 0.250000 Sb\n0.893150 0.255612 0.250000 Sb\n0.744388 0.637537 0.250000 Sb\n0.637537 0.893150 0.750000 Sb\n0.106850 0.744388 0.750000 Sb\n0.255612 0.362463 0.750000 Sb\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Cu",
"Sb"
],
"chemical_system": "Cu-Sb",
"density": 8.785314968162782,
"density_atomic": 0.06872746606585413,
"volume": 378.30581408438655,
"volume_molar": 8.762349472086795,
"formula_full": "Cu20 Sb6",
"formula_reduced": "Cu10Sb3",
"formula_anonymous": "A3B10",
"energy": -106.19375024,
"energy_per_atom": -4.08437500923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.04175024,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027042,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.390000Z",
"spacegroup": 176
}
]
}