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{
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{
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{
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"structure_string": "Li4 H8 C4 N20\n1.0\n10.707483 0.000000 0.000000\n0.000000 4.836038 0.000000\n0.000000 1.702515 6.975707\nLi H C N\n4 8 4 20\ndirect\n0.884369 0.795046 0.629160 Li\n0.115631 0.204954 0.370840 Li\n0.384369 0.204954 0.870840 Li\n0.615631 0.795046 0.129160 Li\n0.450368 0.813778 0.677350 H\n0.549632 0.186222 0.322650 H\n0.950368 0.186222 0.822650 H\n0.049632 0.813778 0.177350 H\n0.874271 0.908740 0.969005 H\n0.125729 0.091260 0.030995 H\n0.374271 0.091260 0.530995 H\n0.625729 0.908740 0.469005 H\n0.261668 0.780733 0.681072 C\n0.738332 0.219267 0.318928 C\n0.761668 0.219267 0.818928 C\n0.238332 0.780733 0.181072 C\n0.371488 0.936756 0.656443 N\n0.628512 0.063244 0.343557 N\n0.871488 0.063244 0.843557 N\n0.128512 0.936756 0.156443 N\n0.126705 0.455250 0.786362 N\n0.873295 0.544750 0.213638 N\n0.626705 0.544750 0.713638 N\n0.373295 0.455250 0.286362 N\n0.150962 0.884596 0.608998 N\n0.849038 0.115404 0.391002 N\n0.650962 0.115404 0.891002 N\n0.349038 0.884596 0.108998 N\n0.250232 0.513642 0.790215 N\n0.749768 0.486358 0.209785 N\n0.750232 0.486358 0.709785 N\n0.249768 0.513642 0.290215 N\n0.068439 0.674130 0.678804 N\n0.931561 0.325870 0.321196 N\n0.568439 0.325870 0.821196 N\n0.431561 0.674130 0.178804 N\n",
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{
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"structure_string": "Sr6 Co2 Sb4 O18\n1.0\n-2.848970 4.091339 8.565089\n2.848970 -4.091339 8.565089\n2.848970 4.091339 -8.565089\nSr Co Sb O\n6 2 4 18\ndirect\n0.583928 0.326353 0.257575 Sr\n0.931222 0.673647 0.257575 Sr\n0.230830 0.000000 0.230830 Sr\n0.416072 0.673647 0.742425 Sr\n0.769170 0.000000 0.769170 Sr\n0.068778 0.326353 0.742425 Sr\n0.833060 0.833060 0.000000 Co\n0.166940 0.166940 0.000000 Co\n0.000000 0.500000 0.500000 Sb\n0.332854 0.832854 0.500000 Sb\n0.667146 0.167146 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.745361 0.500000 0.245361 O\n0.100202 0.838286 0.261916 O\n0.423630 0.161714 0.261916 O\n0.254639 0.500000 0.754639 O\n0.576370 0.838286 0.738084 O\n0.899798 0.161714 0.738084 O\n0.919288 0.664177 0.744890 O\n0.252382 0.000967 0.748585 O\n0.580794 0.333676 0.752882 O\n0.919288 0.174398 0.255110 O\n0.252382 0.503797 0.251415 O\n0.580794 0.827912 0.247118 O\n0.080712 0.825602 0.744890 O\n0.419206 0.172088 0.752882 O\n0.747618 0.496203 0.748585 O\n0.080712 0.335823 0.255110 O\n0.419206 0.666324 0.247118 O\n0.747618 0.999033 0.251415 O\n",
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"formula_full": "Sr6 Co2 Sb4 O18",
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{
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"structure_string": "K1 O3\n1.0\n-2.074211 2.942416 3.203817\n2.074211 -2.942416 3.203817\n2.074211 2.942416 -3.203817\nK O\n1 3\ndirect\n0.489499 0.489499 0.000000 K\n0.888676 0.083680 0.804996 O\n0.967541 0.967541 0.000000 O\n0.278684 0.083680 0.195004 O\n",
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{
"id": "mp-555728",
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"structure_string": "H24 C12 S4 N12 O8 F12\n1.0\n8.029269 0.000000 0.000000\n0.000000 8.995858 0.000000\n0.000000 0.000000 12.237402\nH C S N O F\n24 12 4 12 8 12\ndirect\n0.734266 0.883090 0.764079 H\n0.482792 0.095230 0.264507 H\n0.234266 0.116910 0.735921 H\n0.017208 0.095230 0.764507 H\n0.765734 0.616910 0.264079 H\n0.265734 0.383090 0.235921 H\n0.169321 0.016356 0.854405 H\n0.517208 0.904770 0.735493 H\n0.169321 0.483644 0.854405 H\n0.830679 0.516356 0.145595 H\n0.330679 0.483644 0.354405 H\n0.830679 0.983644 0.145595 H\n0.982792 0.595230 0.235493 H\n0.669321 0.983644 0.645595 H\n0.330679 0.016356 0.354405 H\n0.517208 0.595230 0.735493 H\n0.234266 0.383090 0.735921 H\n0.765734 0.883090 0.264079 H\n0.265734 0.116910 0.235921 H\n0.982792 0.904770 0.235493 H\n0.734266 0.616910 0.764079 H\n0.669321 0.516356 0.645595 H\n0.017208 0.404770 0.764507 H\n0.482792 0.404770 0.264507 H\n0.640910 0.889210 0.698747 C\n0.640910 0.610790 0.698747 C\n0.620001 0.250000 0.945291 C\n0.359090 0.110790 0.301253 C\n0.359090 0.389210 0.301253 C\n0.859090 0.610790 0.198747 C\n0.859090 0.889210 0.198747 C\n0.140910 0.389210 0.801253 C\n0.379999 0.750000 0.054709 C\n0.879999 0.250000 0.445291 C\n0.140910 0.110790 0.801253 C\n0.120001 0.750000 0.554709 C\n0.604699 0.750000 0.507338 S\n0.395301 0.250000 0.492662 S\n0.895301 0.750000 0.007338 S\n0.104699 0.250000 0.992662 S\n0.617907 0.250000 0.515033 N\n0.302958 0.750000 0.571542 N\n0.697042 0.250000 0.428458 N\n0.382093 0.750000 0.484967 N\n0.197042 0.750000 0.071542 N\n0.850445 0.750000 0.136000 N\n0.649555 0.750000 0.636000 N\n0.802958 0.250000 0.928458 N\n0.350445 0.250000 0.364000 N\n0.149555 0.250000 0.864000 N\n0.117907 0.750000 0.984967 N\n0.882093 0.250000 0.015033 N\n0.652261 0.610472 0.458834 O\n0.347739 0.110472 0.541166 O\n0.347739 0.389528 0.541166 O\n0.152261 0.110472 0.041166 O\n0.847739 0.610472 0.958834 O\n0.652261 0.889528 0.458834 O\n0.847739 0.889528 0.958834 O\n0.152261 0.389528 0.041166 O\n0.058659 0.872289 0.604723 F\n0.558659 0.127711 0.895277 F\n0.441341 0.627711 0.104723 F\n0.058659 0.627711 0.604723 F\n0.930855 0.250000 0.550365 F\n0.941341 0.127711 0.395277 F\n0.941341 0.372289 0.395277 F\n0.569145 0.250000 0.050365 F\n0.441341 0.872289 0.104723 F\n0.069145 0.750000 0.449635 F\n0.430855 0.750000 0.949635 F\n0.558659 0.372289 0.895277 F\n",
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{
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"structure_string": "Ba1 Ca1 Mg30 O32\n1.0\n8.683696 -0.000000 0.000000\n0.000000 8.698518 0.000000\n0.000000 0.000000 8.698518\nBa Ca Mg O\n1 1 30 32\ndirect\n-0.000000 0.500000 0.500000 Ba\n-0.000000 0.000000 0.000000 Ca\n-0.000000 0.000000 0.500000 Mg\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n-0.000000 0.245693 0.245693 Mg\n-0.000000 0.245693 0.754307 Mg\n-0.000000 0.754307 0.245693 Mg\n-0.000000 0.754307 0.754307 Mg\n0.500000 0.249712 0.249712 Mg\n0.500000 0.249712 0.750288 Mg\n0.500000 0.750288 0.249712 Mg\n0.500000 0.750288 0.750288 Mg\n0.253384 0.000000 0.252639 Mg\n0.253384 0.000000 0.747361 Mg\n0.257430 0.500000 0.242729 Mg\n0.257430 0.500000 0.757271 Mg\n0.746616 0.000000 0.252639 Mg\n0.746616 0.000000 0.747361 Mg\n0.742570 0.500000 0.242729 Mg\n0.742570 0.500000 0.757271 Mg\n0.253384 0.252639 0.000000 Mg\n0.257430 0.242729 0.500000 Mg\n0.253384 0.747361 0.000000 Mg\n0.257430 0.757271 0.500000 Mg\n0.746616 0.252639 0.000000 Mg\n0.742570 0.242729 0.500000 Mg\n0.746616 0.747361 0.000000 Mg\n0.742570 0.757271 0.500000 Mg\n0.262595 0.000000 0.000000 O\n0.258093 0.000000 0.500000 O\n0.258093 0.500000 0.000000 O\n0.279042 0.500000 0.500000 O\n0.737405 0.000000 0.000000 O\n0.741907 0.000000 0.500000 O\n0.741907 0.500000 0.000000 O\n0.720958 0.500000 0.500000 O\n0.249663 0.250345 0.250345 O\n0.249663 0.250345 0.749655 O\n0.249663 0.749655 0.250345 O\n0.249663 0.749655 0.749655 O\n0.750337 0.250345 0.250345 O\n0.750337 0.250345 0.749655 O\n0.750337 0.749655 0.250345 O\n0.750337 0.749655 0.749655 O\n-0.000000 0.000000 0.257621 O\n-0.000000 0.000000 0.742379 O\n-0.000000 0.500000 0.222203 O\n-0.000000 0.500000 0.777797 O\n0.500000 0.000000 0.250940 O\n0.500000 0.000000 0.749060 O\n0.500000 0.500000 0.244357 O\n0.500000 0.500000 0.755643 O\n-0.000000 0.257621 0.000000 O\n-0.000000 0.222203 0.500000 O\n-0.000000 0.742379 0.000000 O\n-0.000000 0.777797 0.500000 O\n0.500000 0.250940 0.000000 O\n0.500000 0.244357 0.500000 O\n0.500000 0.749060 0.000000 O\n0.500000 0.755643 0.500000 O\n",
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{
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{
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"structure_string": "Ni4 H24 C8 N8 O16\n1.0\n-0.000304 -6.745163 -0.000240\n10.382247 0.000476 0.239019\n-0.039332 0.000319 8.966882\nNi H C N O\n4 24 8 8 16\ndirect\n0.238513 0.999803 0.750031 Ni\n0.261958 0.500033 0.750048 Ni\n0.738138 0.500173 0.250297 Ni\n0.761681 0.999987 0.249700 Ni\n0.364654 0.793534 0.890526 H\n0.864659 0.293600 0.390519 H\n0.864519 0.706360 0.109533 H\n0.364532 0.206250 0.609501 H\n0.635253 0.206491 0.109476 H\n0.135375 0.706356 0.609468 H\n0.135432 0.293613 0.890539 H\n0.635383 0.793734 0.390437 H\n0.001610 0.309692 0.243432 H\n0.501854 0.809399 0.743528 H\n0.001678 0.690470 0.256559 H\n0.501752 0.190356 0.756481 H\n0.998288 0.690412 0.756510 H\n0.498196 0.190477 0.256517 H\n0.998311 0.309571 0.743527 H\n0.498277 0.809657 0.243392 H\n0.056056 0.390515 0.394039 H\n0.556106 0.890416 0.894042 H\n0.055920 0.609471 0.106039 H\n0.556162 0.109550 0.605856 H\n0.943995 0.609429 0.605998 H\n0.443855 0.109573 0.105945 H\n0.943974 0.390442 0.894106 H\n0.443921 0.890566 0.393946 H\n0.941519 0.941307 0.970205 C\n0.441455 0.441301 0.470358 C\n0.441481 0.558696 0.029787 C\n0.941564 0.058696 0.529684 C\n0.058535 0.058702 0.029616 C\n0.558439 0.558702 0.529800 C\n0.558468 0.441307 0.970342 C\n0.058476 0.941305 0.470193 C\n0.940450 0.361391 0.328250 N\n0.440609 0.861202 0.828217 N\n0.940416 0.638677 0.171859 N\n0.440589 0.138572 0.671735 N\n0.059535 0.638633 0.671800 N\n0.559410 0.138737 0.171755 N\n0.059547 0.361347 0.828267 N\n0.559479 0.861429 0.328129 N\n0.501997 0.390950 0.351594 O\n0.002079 0.890864 0.851531 O\n0.501944 0.609055 0.148563 O\n0.002169 0.108984 0.648486 O\n0.497993 0.609061 0.648541 O\n0.997920 0.109148 0.148299 O\n0.497956 0.390946 0.851573 O\n0.997954 0.891013 0.351393 O\n0.791763 0.904283 0.046349 O\n0.291835 0.404214 0.546556 O\n0.291853 0.595800 0.953570 O\n0.791962 0.095836 0.453482 O\n0.208269 0.095693 0.953471 O\n0.708100 0.595838 0.453619 O\n0.708075 0.404246 0.046596 O\n0.208106 0.904134 0.546388 O\n",
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"formula_full": "Ni4 H24 C8 N8 O16",
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"updated_at": "2021-11-28T01:34:59.529000Z",
"spacegroup": 15
},
{
"id": "mp-755687",
"created_at": "2022-09-04T14:40:28.215373Z",
"structure_string": "Li3 Fe4 O3 F9\n1.0\n5.954106 0.000000 0.000000\n-0.931473 5.936498 0.000000\n-0.973416 -1.201353 5.836590\nLi Fe O F\n3 4 3 9\ndirect\n0.851525 0.659598 0.409308 Li\n0.694451 0.400099 0.869104 Li\n0.120959 0.329112 0.598920 Li\n0.595199 0.126652 0.319396 Fe\n0.323923 0.635496 0.151103 Fe\n0.998338 0.001807 0.994024 Fe\n0.427919 0.882120 0.691324 Fe\n0.317168 0.950713 0.102285 O\n0.575295 0.823095 0.418529 O\n0.694260 0.053808 0.893654 O\n0.922072 0.682471 0.049311 F\n0.933930 0.105632 0.308651 F\n0.563392 0.408592 0.179282 F\n0.793511 0.390865 0.573911 F\n0.387269 0.174521 0.565179 F\n0.174851 0.566013 0.403453 F\n0.422233 0.601778 0.828752 F\n0.078944 0.881717 0.686667 F\n0.124758 0.325912 0.957148 F\n",
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"elements": [
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"chemical_system": "F-Fe-Li-O",
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"formula_full": "Li3 Fe4 O3 F9",
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{
"id": "mp-1344354",
"created_at": "2022-09-04T14:40:28.241394Z",
"structure_string": "Ca4 Sn8 O16\n1.0\n3.236916 0.000000 0.000000\n0.000000 10.858250 0.000000\n0.000000 0.000000 11.451291\nCa Sn O\n4 8 16\ndirect\n0.262537 0.750691 0.643105 Ca\n0.262537 0.250691 0.856895 Ca\n0.737463 0.750691 0.143105 Ca\n0.737463 0.250691 0.356895 Ca\n0.760394 0.581810 0.890563 Sn\n0.760394 0.081810 0.609437 Sn\n0.239606 0.081810 0.109437 Sn\n0.753867 0.428115 0.619864 Sn\n0.246133 0.428115 0.119864 Sn\n0.753867 0.928115 0.880136 Sn\n0.246133 0.928115 0.380136 Sn\n0.239606 0.581810 0.390563 Sn\n0.255674 0.875933 0.000741 O\n0.755011 0.109415 0.957715 O\n0.254693 0.989875 0.777631 O\n0.744326 0.875933 0.500741 O\n0.755011 0.609415 0.542285 O\n0.760582 0.264010 0.712268 O\n0.244989 0.109415 0.457715 O\n0.239418 0.264010 0.212268 O\n0.254693 0.489875 0.722369 O\n0.745307 0.989875 0.277631 O\n0.244989 0.609415 0.042285 O\n0.239418 0.764010 0.287732 O\n0.760582 0.764010 0.787732 O\n0.745307 0.489875 0.222369 O\n0.255674 0.375933 0.499259 O\n0.744326 0.375933 0.999259 O\n",
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"formula_full": "Ca4 Sn8 O16",
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},
{
"id": "mp-1193765",
"created_at": "2022-09-04T14:40:28.249503Z",
"structure_string": "Fe2 S8 Br8 N10\n1.0\n9.123034 3.318607 0.000000\n-9.123034 3.318607 0.000000\n0.000000 0.179053 12.576517\nFe S Br N\n2 8 8 10\ndirect\n0.950053 0.547746 0.805079 Fe\n0.547746 0.950053 0.305079 Fe\n0.260004 0.373641 0.107850 S\n0.373641 0.260004 0.607850 S\n0.610877 0.474091 0.095564 S\n0.474091 0.610877 0.595564 S\n0.364116 0.300118 0.277196 S\n0.300118 0.364116 0.777196 S\n0.214325 0.058662 0.098086 S\n0.058662 0.214325 0.598086 S\n0.141313 0.587741 0.936332 Br\n0.587741 0.141313 0.436332 Br\n0.106709 0.638577 0.640499 Br\n0.638577 0.106709 0.140499 Br\n0.608508 0.198626 0.812057 Br\n0.198626 0.608508 0.312057 Br\n0.933887 0.769150 0.833504 Br\n0.769150 0.933887 0.333504 Br\n0.719584 0.945854 0.914818 N\n0.945854 0.719584 0.414818 N\n0.502343 0.536645 0.061394 N\n0.536645 0.502343 0.561394 N\n0.602508 0.464775 0.225511 N\n0.464775 0.602508 0.725511 N\n0.222063 0.066801 0.227843 N\n0.066801 0.222063 0.727843 N\n0.121341 0.137942 0.063967 N\n0.137942 0.121341 0.563967 N\n",
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],
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"formula_full": "Fe2 S8 Br8 N10",
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}
]
}