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{
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{
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"structure_string": "Na4 Ca8 Zr2 Nb2 Si8 O34 F2\n1.0\n10.461503 0.000000 0.000000\n0.000000 7.431617 0.000000\n0.000000 3.812119 10.401903\nNa Ca Zr Nb Si O F\n4 8 2 2 8 34 2\ndirect\n0.421779 0.957499 0.361835 Na\n0.921779 0.042501 0.638165 Na\n0.568638 0.300573 0.125964 Na\n0.068638 0.699427 0.874036 Na\n0.221383 0.299528 0.158547 Ca\n0.721383 0.700472 0.841453 Ca\n0.190487 0.802354 0.149899 Ca\n0.690487 0.197646 0.850101 Ca\n0.426968 0.433273 0.367312 Ca\n0.926968 0.566727 0.632688 Ca\n0.805775 0.955677 0.349365 Ca\n0.305775 0.044323 0.650635 Ca\n0.809173 0.458648 0.349604 Zr\n0.309173 0.541352 0.650396 Zr\n0.557638 0.794529 0.116813 Nb\n0.057638 0.205471 0.883187 Nb\n0.124848 0.372016 0.430577 Si\n0.624848 0.627984 0.569423 Si\n0.878415 0.804388 0.076627 Si\n0.378415 0.195612 0.923373 Si\n0.125030 0.935472 0.434271 Si\n0.625030 0.064528 0.565729 Si\n0.874013 0.382531 0.070534 Si\n0.374013 0.617469 0.929466 Si\n0.002865 0.937683 0.015902 O\n0.502865 0.062317 0.984098 O\n0.007896 0.312185 0.017928 O\n0.507896 0.687815 0.982072 O\n0.980732 0.859863 0.470542 O\n0.480732 0.140137 0.529458 O\n0.976828 0.408278 0.466151 O\n0.476828 0.591722 0.533849 O\n0.900991 0.614291 0.034742 O\n0.400991 0.385709 0.965258 O\n0.739916 0.891884 0.014716 O\n0.239916 0.108116 0.985284 O\n0.168752 0.975819 0.287362 O\n0.668752 0.024181 0.712638 O\n0.142760 0.136054 0.471554 O\n0.642760 0.863946 0.528446 O\n0.400830 0.267938 0.249865 O\n0.900830 0.732062 0.750135 O\n0.880065 0.738380 0.233670 O\n0.380065 0.261620 0.766330 O\n0.734869 0.589172 0.473284 O\n0.234869 0.410828 0.526716 O\n0.747943 0.355811 0.995851 O\n0.247943 0.644189 0.004149 O\n0.641262 0.567473 0.230047 O\n0.141262 0.432527 0.769953 O\n0.163468 0.487236 0.283702 O\n0.663468 0.512764 0.716298 O\n0.863322 0.291565 0.228947 O\n0.363322 0.708435 0.771053 O\n0.731057 0.198950 0.460240 O\n0.231057 0.801050 0.539760 O\n0.410086 0.762982 0.212160 O\n0.910086 0.237018 0.787840 O\n0.626211 0.962125 0.227295 F\n0.126211 0.037875 0.772705 F\n",
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{
"id": "mp-722316",
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{
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"structure_string": "K6 Ba6 Li4 Al8 B12 O40 F2\n1.0\n4.433827 -7.679613 0.000000\n4.433827 7.679613 0.000000\n0.000000 0.000000 16.689833\nK Ba Li Al B O F\n6 6 4 8 12 40 2\ndirect\n0.000000 0.294717 0.500000 K\n0.705283 0.705283 0.500000 K\n0.294717 0.000000 0.500000 K\n0.000000 0.294717 0.000000 K\n0.705283 0.705283 0.000000 K\n0.294717 0.000000 0.000000 K\n0.987842 0.303901 0.250000 Ba\n0.696099 0.683941 0.250000 Ba\n0.316059 0.012158 0.250000 Ba\n0.303901 0.987842 0.750000 Ba\n0.683941 0.696099 0.750000 Ba\n0.012158 0.316059 0.750000 Ba\n0.000000 0.000000 0.113364 Li\n0.000000 0.000000 0.386636 Li\n0.000000 0.000000 0.613364 Li\n0.000000 0.000000 0.886636 Li\n0.666667 0.333333 0.103406 Al\n0.666667 0.333333 0.396594 Al\n0.333333 0.666667 0.603406 Al\n0.333333 0.666667 0.896594 Al\n0.333333 0.666667 0.104071 Al\n0.333333 0.666667 0.395929 Al\n0.666667 0.333333 0.604071 Al\n0.666667 0.333333 0.895929 Al\n0.649624 0.994529 0.141778 B\n0.005471 0.655095 0.141778 B\n0.344905 0.350376 0.141778 B\n0.649624 0.994529 0.358222 B\n0.005471 0.655095 0.358222 B\n0.344905 0.350376 0.358222 B\n0.994529 0.649624 0.641778 B\n0.655095 0.005471 0.641778 B\n0.350376 0.344905 0.641778 B\n0.994529 0.649624 0.858222 B\n0.655095 0.005471 0.858222 B\n0.350376 0.344905 0.858222 B\n0.468302 0.882515 0.140474 O\n0.117485 0.585787 0.140474 O\n0.414213 0.531698 0.140474 O\n0.468302 0.882515 0.359526 O\n0.117485 0.585787 0.359526 O\n0.414213 0.531698 0.359526 O\n0.882515 0.468302 0.640474 O\n0.585787 0.117485 0.640474 O\n0.531698 0.414213 0.640474 O\n0.882515 0.468302 0.859526 O\n0.585787 0.117485 0.859526 O\n0.531698 0.414213 0.859526 O\n0.708191 0.173415 0.143504 O\n0.826585 0.534776 0.143504 O\n0.465224 0.291809 0.143504 O\n0.708191 0.173415 0.356496 O\n0.826585 0.534776 0.356496 O\n0.465224 0.291809 0.356496 O\n0.173415 0.708191 0.643504 O\n0.534776 0.826585 0.643504 O\n0.291809 0.465224 0.643504 O\n0.173415 0.708191 0.856496 O\n0.534776 0.826585 0.856496 O\n0.291809 0.465224 0.856496 O\n0.333333 0.666667 0.000041 O\n0.333333 0.666667 0.499959 O\n0.666667 0.333333 0.500041 O\n0.666667 0.333333 0.999959 O\n0.765778 0.938555 0.146386 O\n0.061445 0.827223 0.146386 O\n0.172777 0.234222 0.146386 O\n0.765778 0.938555 0.353614 O\n0.061445 0.827223 0.353614 O\n0.172777 0.234222 0.353614 O\n0.938555 0.765778 0.646386 O\n0.827223 0.061445 0.646386 O\n0.234222 0.172777 0.646386 O\n0.938555 0.765778 0.853614 O\n0.827223 0.061445 0.853614 O\n0.234222 0.172777 0.853614 O\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
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{
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},
{
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{
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{
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"elements": [
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"B",
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],
"chemical_system": "Al-B-Cl-H-K-O-Si",
"density": 2.3794457040416117,
"density_atomic": 0.06972847015108365,
"volume": 1319.403678306145,
"volume_molar": 8.636559423936264,
"formula_full": "K12 Al8 Si12 B2 H8 Cl2 O48",
"formula_reduced": "K6Al4Si6BH4ClO24",
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"updated_at": "2021-11-28T01:34:26.871000Z",
"spacegroup": 114
},
{
"id": "mp-1200564",
"created_at": "2022-09-04T14:46:56.095422Z",
"structure_string": "Zn2 Si6 Ge2 H70 C26 Br2 O2\n1.0\n10.114176 0.000000 0.000000\n-1.386504 10.934594 0.000000\n-3.729695 -1.026150 13.277225\nZn Si Ge H C Br O\n2 6 2 70 26 2 2\ndirect\n0.904200 0.868519 0.910908 Zn\n0.095800 0.131481 0.089092 Zn\n0.089628 0.725535 0.733489 Si\n0.910372 0.274465 0.266511 Si\n0.730387 0.552708 0.738862 Si\n0.269613 0.447292 0.261138 Si\n0.746519 0.872888 0.619091 Si\n0.253481 0.127112 0.380909 Si\n0.863295 0.752590 0.748873 Ge\n0.136705 0.247410 0.251127 Ge\n0.226405 0.907231 0.848113 H\n0.773595 0.092769 0.151887 H\n0.317508 0.852820 0.764906 H\n0.682492 0.147180 0.235094 H\n0.184149 0.944395 0.720077 H\n0.815851 0.055605 0.279923 H\n0.734416 0.469835 0.567063 H\n0.265584 0.530165 0.432937 H\n0.870089 0.422626 0.662580 H\n0.129911 0.577374 0.337420 H\n0.696659 0.351609 0.643567 H\n0.303341 0.648391 0.356433 H\n0.602353 0.917611 0.955739 H\n0.397647 0.082389 0.044261 H\n0.560696 0.761589 0.905655 H\n0.439304 0.238411 0.094345 H\n0.174084 0.635275 0.898929 H\n0.825916 0.364725 0.101071 H\n0.106070 0.516885 0.799833 H\n0.893930 0.483115 0.200167 H\n0.272134 0.602633 0.813956 H\n0.727866 0.397367 0.186044 H\n0.620395 0.625177 0.125280 H\n0.379605 0.374823 0.874720 H\n0.655482 0.754018 0.213093 H\n0.344518 0.245982 0.786907 H\n0.846995 0.687476 0.111082 H\n0.153005 0.312524 0.888918 H\n0.853206 0.838985 0.163482 H\n0.146794 0.161015 0.836518 H\n0.624163 0.704704 0.483650 H\n0.375837 0.295296 0.516350 H\n0.643262 0.850390 0.434013 H\n0.356738 0.149610 0.565987 H\n0.786838 0.767393 0.467254 H\n0.213162 0.232607 0.532746 H\n0.504541 0.596584 0.625749 H\n0.495459 0.403416 0.374251 H\n0.481698 0.466696 0.694773 H\n0.518302 0.533304 0.305227 H\n0.506450 0.617637 0.754212 H\n0.493550 0.382363 0.245788 H\n0.882848 0.471129 0.889734 H\n0.117152 0.528871 0.110266 H\n0.747663 0.537355 0.922386 H\n0.252337 0.462645 0.077614 H\n0.711753 0.390219 0.854371 H\n0.288247 0.609781 0.145629 H\n0.508006 0.835354 0.644701 H\n0.491994 0.164646 0.355299 H\n0.606195 0.971558 0.715902 H\n0.393805 0.028442 0.284098 H\n0.534074 0.971985 0.583836 H\n0.465926 0.028015 0.416164 H\n0.519262 0.872108 0.096071 H\n0.480738 0.127892 0.903929 H\n0.442168 0.729042 0.030724 H\n0.557832 0.270958 0.969276 H\n0.049237 0.738652 0.547182 H\n0.950763 0.261348 0.452818 H\n0.196464 0.666472 0.600563 H\n0.803536 0.333528 0.399437 H\n0.027270 0.582611 0.575867 H\n0.972730 0.417389 0.424133 H\n0.953774 0.004830 0.593724 H\n0.046226 0.995170 0.406276 H\n0.799107 0.072339 0.553028 H\n0.200893 0.927661 0.446972 H\n0.886554 0.078850 0.683687 H\n0.113446 0.921150 0.316313 H\n0.215449 0.872270 0.770405 C\n0.784551 0.127730 0.229595 C\n0.761659 0.439739 0.643763 C\n0.238341 0.560261 0.356237 C\n0.607845 0.822021 0.975199 C\n0.392155 0.177979 0.024801 C\n0.166653 0.608670 0.820071 C\n0.833347 0.391330 0.179929 C\n0.648668 0.725569 0.134618 C\n0.351332 0.274431 0.865382 C\n0.786488 0.764032 0.110933 C\n0.213512 0.235968 0.889067 C\n0.695637 0.790024 0.489133 C\n0.304363 0.209976 0.510867 C\n0.537787 0.560164 0.699881 C\n0.462213 0.439836 0.300119 C\n0.772598 0.482116 0.863559 C\n0.227402 0.517884 0.136441 C\n0.583156 0.916039 0.643954 C\n0.416844 0.083961 0.356046 C\n0.541438 0.789154 0.059774 C\n0.458562 0.210846 0.940226 C\n0.088989 0.673083 0.601650 C\n0.911011 0.326917 0.398350 C\n0.858424 0.020985 0.612523 C\n0.141576 0.979015 0.387477 C\n0.878732 0.097384 0.938568 Br\n0.121268 0.902616 0.061432 Br\n0.753057 0.805369 0.009547 O\n0.246943 0.194631 0.990453 O\n",
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"elements": [
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],
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"formula_full": "Zn2 Si6 Ge2 H70 C26 Br2 O2",
"formula_reduced": "ZnSi3GeH35C13BrO",
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},
{
"id": "mp-706528",
"created_at": "2022-09-04T14:40:42.746893Z",
"structure_string": "Cu2 H18 C2 S2 N8 Cl6 O2\n1.0\n7.505723 0.000000 0.000000\n-0.335624 8.934771 0.000000\n-1.412620 -3.734213 8.803597\nCu H C S N Cl O\n2 18 2 2 8 6 2\ndirect\n0.775371 0.908183 0.885401 Cu\n0.224629 0.091817 0.114599 Cu\n0.750717 0.362816 0.966205 H\n0.249283 0.637184 0.033795 H\n0.717547 0.529920 0.679704 H\n0.282453 0.470080 0.320296 H\n0.938969 0.493495 0.728718 H\n0.061031 0.506505 0.271282 H\n0.799309 0.495087 0.366678 H\n0.200691 0.504913 0.633322 H\n0.434251 0.917799 0.253092 H\n0.565749 0.082201 0.746908 H\n0.857086 0.092948 0.383948 H\n0.142914 0.907052 0.616052 H\n0.626047 0.754786 0.468540 H\n0.373953 0.245214 0.531460 H\n0.773367 0.405077 0.335391 H\n0.226633 0.594923 0.664609 H\n0.699310 0.402804 0.121060 H\n0.300690 0.597196 0.878940 H\n0.742152 0.794355 0.154653 C\n0.257848 0.205645 0.845347 C\n0.652989 0.039136 0.087920 S\n0.347011 0.960864 0.912080 S\n0.893538 0.726083 0.815686 N\n0.106462 0.273917 0.184314 N\n0.846402 0.579745 0.738957 N\n0.153598 0.420255 0.261043 N\n0.665669 0.931588 0.199269 N\n0.334331 0.068412 0.800731 N\n0.817009 0.675140 0.129605 N\n0.182991 0.324860 0.870395 N\n0.024853 0.800232 0.504947 Cl\n0.975147 0.199768 0.495053 Cl\n0.738810 0.068504 0.728929 Cl\n0.261190 0.931496 0.271071 Cl\n0.486522 0.708699 0.511544 Cl\n0.513478 0.291301 0.488456 Cl\n0.671589 0.320805 0.017990 O\n0.328411 0.679195 0.982010 O\n",
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"formula_full": "Cu2 H18 C2 S2 N8 Cl6 O2",
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}
]
}