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{
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"structure_string": "Sm12 Si8 Cl4 O32\n1.0\n6.295936 0.000000 0.000000\n-0.000000 7.045851 0.000000\n0.000000 0.000000 18.065009\nSm Si Cl O\n12 8 4 32\ndirect\n0.116324 0.200479 0.250000 Sm\n0.873525 0.481560 0.408401 Sm\n0.373524 0.018439 0.591599 Sm\n0.626476 0.981560 0.091599 Sm\n0.126476 0.518439 0.908401 Sm\n0.126476 0.518439 0.591599 Sm\n0.616324 0.299521 0.750000 Sm\n0.373524 0.018439 0.908401 Sm\n0.873525 0.481560 0.091599 Sm\n0.883677 0.799521 0.750000 Sm\n0.383676 0.700479 0.250000 Sm\n0.626476 0.981560 0.408401 Sm\n0.377963 0.472461 0.099584 Si\n0.877963 0.027539 0.900416 Si\n0.122037 0.972461 0.400416 Si\n0.622038 0.527539 0.599584 Si\n0.377963 0.472461 0.400416 Si\n0.877963 0.027539 0.599584 Si\n0.622038 0.527539 0.900416 Si\n0.122037 0.972461 0.099584 Si\n0.756339 0.446542 0.250000 Cl\n0.743662 0.946542 0.250000 Cl\n0.243662 0.553458 0.750000 Cl\n0.256338 0.053458 0.750000 Cl\n0.029415 0.840305 0.881500 O\n0.970585 0.159694 0.381500 O\n0.470585 0.340306 0.618500 O\n0.529416 0.659694 0.118500 O\n0.213714 0.485679 0.469660 O\n0.470585 0.340306 0.881500 O\n0.713714 0.014321 0.530340 O\n0.286287 0.985679 0.030340 O\n0.786287 0.514321 0.969660 O\n0.786287 0.514321 0.530340 O\n0.286287 0.985679 0.469660 O\n0.713714 0.014321 0.969660 O\n0.213714 0.485679 0.030340 O\n0.221711 0.462084 0.325374 O\n0.721711 0.037916 0.674626 O\n0.278289 0.962084 0.174626 O\n0.778290 0.537916 0.825374 O\n0.529416 0.659694 0.381500 O\n0.778290 0.537916 0.674626 O\n0.721711 0.037916 0.825374 O\n0.221711 0.462084 0.174626 O\n0.549386 0.300368 0.404501 O\n0.049386 0.199632 0.595500 O\n0.950615 0.800367 0.095499 O\n0.450615 0.699632 0.904501 O\n0.450615 0.699632 0.595500 O\n0.950615 0.800367 0.404501 O\n0.049386 0.199632 0.904501 O\n0.549386 0.300368 0.095499 O\n0.970585 0.159694 0.118500 O\n0.278289 0.962084 0.325374 O\n0.029415 0.840305 0.618500 O\n",
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{
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"structure_string": "Tb4 Mn4 O12\n1.0\n5.286690 -0.000000 0.000000\n-0.000000 5.647393 0.000000\n0.000000 0.000000 7.587418\nTb Mn O\n4 4 12\ndirect\n0.981541 0.072210 0.250001 Tb\n0.518458 0.572210 0.250001 Tb\n0.018457 0.927789 0.750001 Tb\n0.481541 0.427789 0.750001 Tb\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.395210 0.967506 0.250001 O\n0.895211 0.532494 0.750001 O\n0.696910 0.306513 0.446672 O\n0.696910 0.306513 0.053328 O\n0.196910 0.193487 0.946672 O\n0.803091 0.806513 0.446672 O\n0.303090 0.693486 0.553328 O\n0.303090 0.693486 0.946672 O\n0.803091 0.806513 0.053328 O\n0.196910 0.193487 0.553328 O\n0.104790 0.467506 0.250001 O\n0.604790 0.032494 0.750001 O\n",
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{
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"created_at": "2022-09-04T14:36:05.237111Z",
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"structure_string": "Ho4 Mn4 O12\n1.0\n5.245049 -0.000000 0.000000\n-0.000000 5.640878 0.000000\n0.000000 0.000000 7.540811\nHo Mn O\n4 4 12\ndirect\n0.980137 0.075561 0.250000 Ho\n0.519865 0.575561 0.250000 Ho\n0.019864 0.924440 0.750000 Ho\n0.480135 0.424441 0.750000 Ho\n0.499999 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.499999 0.000000 0.500000 Mn\n0.388658 0.963533 0.250000 O\n0.888659 0.536468 0.750000 O\n0.694554 0.309330 0.444072 O\n0.694554 0.309330 0.055927 O\n0.194554 0.190670 0.944073 O\n0.805446 0.809329 0.444072 O\n0.305447 0.690672 0.555927 O\n0.305447 0.690672 0.944073 O\n0.805446 0.809329 0.055927 O\n0.194554 0.190670 0.555927 O\n0.111341 0.463534 0.250000 O\n0.611340 0.036468 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:36:06.451506Z",
"updated_at": "2022-09-04T14:36:06.451525Z",
"structure_string": "Ag8 P4 S14\n1.0\n6.277961 0.001224 -0.879470\n-3.036002 5.544963 -0.471534\n0.089089 -0.056535 15.931208\nAg P S\n8 4 14\ndirect\n0.204834 0.036709 0.662070 Ag\n0.795165 0.963289 0.337931 Ag\n0.125359 0.457235 0.162070 Ag\n0.193988 0.178472 0.949526 Ag\n0.728948 0.244462 0.550475 Ag\n0.806011 0.821526 0.050475 Ag\n0.271052 0.755536 0.449526 Ag\n0.874640 0.542763 0.837931 Ag\n0.563803 0.929118 0.857215 P\n0.428096 0.293411 0.357215 P\n0.436196 0.070880 0.142785 P\n0.571904 0.706587 0.642785 P\n0.469052 0.377170 0.101004 S\n0.223833 0.631951 0.601004 S\n0.530948 0.622828 0.898996 S\n0.388207 0.585950 0.323386 S\n0.250299 0.000299 0.250000 S\n0.611792 0.414048 0.676614 S\n0.182381 0.762558 0.060504 S\n0.202054 0.121876 0.439496 S\n0.817618 0.237440 0.939496 S\n0.762564 0.064821 0.176614 S\n0.749700 -0.000301 0.750000 S\n0.776166 0.368047 0.398996 S\n0.237435 0.935177 0.823386 S\n0.797945 0.878122 0.560504 S\n",
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{
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"created_at": "2022-09-04T14:36:15.137523Z",
"updated_at": "2022-09-04T14:36:15.137546Z",
"structure_string": "Li40 Tl8 O32\n1.0\n4.742515 -0.000000 0.000000\n0.000000 13.298863 0.000000\n-0.000000 0.000000 13.298863\nLi Tl O\n40 8 32\ndirect\n0.750001 0.879778 0.120222 Li\n0.816031 0.390422 0.141599 Li\n0.316030 0.141599 0.109578 Li\n0.750001 0.250000 0.750000 Li\n0.250000 0.750000 0.250000 Li\n0.250000 0.250000 0.750000 Li\n0.750001 0.750000 0.250000 Li\n0.157641 0.750000 0.750000 Li\n0.657642 0.750000 0.750000 Li\n0.842360 0.250000 0.250000 Li\n0.342359 0.250000 0.250000 Li\n0.750001 0.487964 0.512036 Li\n0.250000 0.987964 0.487964 Li\n0.250000 0.512036 0.012036 Li\n0.750001 0.012036 0.987964 Li\n0.250000 0.512036 0.487964 Li\n0.750001 0.012036 0.512036 Li\n0.750001 0.487964 0.987964 Li\n0.816031 0.109578 0.358401 Li\n0.316030 0.358401 0.390422 Li\n0.683971 0.641599 0.890422 Li\n0.683971 0.858401 0.609577 Li\n0.250000 0.379778 0.879778 Li\n0.250000 0.120222 0.620221 Li\n0.750001 0.620221 0.379778 Li\n0.250000 0.120222 0.879778 Li\n0.750001 0.620221 0.120222 Li\n0.250000 0.379778 0.620221 Li\n0.816031 0.109578 0.141599 Li\n0.816031 0.390422 0.358401 Li\n0.750001 0.879778 0.379778 Li\n0.316030 0.358401 0.109578 Li\n0.683971 0.641599 0.609577 Li\n0.183970 0.890422 0.641599 Li\n0.183970 0.609577 0.858401 Li\n0.683971 0.858401 0.890422 Li\n0.183970 0.890422 0.858401 Li\n0.183970 0.609577 0.641599 Li\n0.316030 0.141599 0.390422 Li\n0.250000 0.987964 0.012036 Li\n0.210813 0.750000 0.477000 Tl\n0.789188 0.250000 0.977000 Tl\n0.289188 0.977000 0.250000 Tl\n0.710813 0.023000 0.750000 Tl\n0.710813 0.477000 0.750000 Tl\n0.210813 0.750000 0.023000 Tl\n0.289188 0.523000 0.250000 Tl\n0.789188 0.250000 0.523000 Tl\n0.531743 0.489670 0.386362 O\n0.968258 0.613637 0.510330 O\n0.968258 0.886362 0.989670 O\n0.468258 0.510330 0.886362 O\n0.468258 0.989670 0.613637 O\n0.531743 0.010330 0.113637 O\n0.974648 0.863850 0.250000 O\n0.586019 0.250000 0.134345 O\n0.586019 0.250000 0.365654 O\n0.086019 0.365654 0.250000 O\n0.913982 0.634345 0.750000 O\n0.913982 0.865654 0.750000 O\n0.413982 0.750000 0.634345 O\n0.413982 0.750000 0.865654 O\n0.031743 0.113637 0.489670 O\n0.974648 0.636150 0.250000 O\n0.474647 0.250000 0.863850 O\n0.086019 0.134345 0.250000 O\n0.025353 0.136150 0.750000 O\n0.025353 0.363850 0.750000 O\n0.525354 0.750000 0.136150 O\n0.525354 0.750000 0.363850 O\n0.468258 0.510330 0.613637 O\n0.968258 0.886362 0.510330 O\n0.968258 0.613637 0.989670 O\n0.468258 0.989670 0.886362 O\n0.531743 0.010330 0.386362 O\n0.031743 0.386362 0.010330 O\n0.031743 0.113637 0.010330 O\n0.031743 0.386362 0.489670 O\n0.474647 0.250000 0.636150 O\n0.531743 0.489670 0.113637 O\n",
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"structure_string": "Ca4 Al2 Co2 O10\n1.0\n5.203116 0.000309 -0.000342\n-0.000332 5.504773 -0.011894\n-2.600949 -2.736528 7.419664\nCa Al Co O\n4 2 2 10\ndirect\n0.897605 0.358606 0.781463 Ca\n0.615975 0.076945 0.218129 Ca\n0.115972 0.637487 0.218131 Ca\n0.397611 0.919151 0.781466 Ca\n0.794016 0.673831 0.499800 Al\n0.294010 0.322263 0.499792 Al\n0.496510 0.498046 0.999792 Co\n0.996511 0.998043 0.999793 Co\n0.237045 0.739213 0.975020 O\n0.261929 0.256772 0.024571 O\n0.116740 0.078047 0.293329 O\n0.823233 0.918044 0.706269 O\n0.136054 0.613615 0.499796 O\n0.323218 0.284505 0.706256 O\n0.636053 0.382478 0.499794 O\n0.737043 0.732101 0.975020 O\n0.616741 0.711597 0.293343 O\n0.761925 0.264095 0.024569 O\n",
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"structure_string": "Sn2 P2 Cl18\n1.0\n6.923251 -0.019140 -0.693271\n-1.082173 8.753604 -1.580833\n-0.008309 0.058880 9.460873\nSn P Cl\n2 2 18\ndirect\n0.381455 0.361956 0.316148 Sn\n0.618545 0.638044 0.683852 Sn\n0.047832 0.186409 0.777030 P\n0.952168 0.813591 0.222970 P\n0.625237 0.411451 0.792549 Cl\n0.158946 0.904945 0.125007 Cl\n0.841054 0.095055 0.874993 Cl\n0.741570 0.944193 0.232288 Cl\n0.258430 0.055807 0.767712 Cl\n0.059497 0.800784 0.419741 Cl\n0.940503 0.199215 0.580259 Cl\n0.150911 0.389334 0.886646 Cl\n0.849089 0.610666 0.113354 Cl\n0.724186 0.483006 0.446780 Cl\n0.483763 0.774621 0.889111 Cl\n0.516237 0.225378 0.110889 Cl\n0.960836 0.718141 0.763642 Cl\n0.039164 0.281858 0.236358 Cl\n0.583522 0.847398 0.555124 Cl\n0.416478 0.152602 0.444876 Cl\n0.374763 0.588549 0.207451 Cl\n0.275814 0.516994 0.553220 Cl\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Cl-P-Sn",
"density": 2.713110808034437,
"density_atomic": 0.038340684982540715,
"volume": 573.8029983037129,
"volume_molar": 15.706920110431822,
"formula_full": "Sn2 P2 Cl18",
"formula_reduced": "SnPCl9",
"formula_anonymous": "ABC9",
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},
{
"id": "jvasp-98494",
"created_at": "2022-09-04T14:35:43.179571Z",
"updated_at": "2022-09-04T14:35:43.179601Z",
"structure_string": "Nd12 S8 Br20\n1.0\n6.865306 0.000000 0.000000\n0.000000 7.239248 0.000000\n0.000000 0.000000 22.575989\nNd S Br\n12 8 20\ndirect\n0.055559 0.953437 0.250000 Nd\n0.444442 0.453437 0.250000 Nd\n0.944442 0.046563 0.750000 Nd\n0.054256 0.379902 0.103063 Nd\n0.554256 0.120098 0.896937 Nd\n0.445744 0.879902 0.396937 Nd\n0.945745 0.620099 0.603063 Nd\n0.945745 0.620099 0.896937 Nd\n0.445744 0.879902 0.103063 Nd\n0.554256 0.120098 0.603063 Nd\n0.054256 0.379902 0.396937 Nd\n0.555559 0.546563 0.750000 Nd\n0.694252 0.833637 0.825769 S\n0.194251 0.666364 0.325769 S\n0.694252 0.833637 0.674231 S\n0.305749 0.166364 0.174231 S\n0.805749 0.333636 0.825769 S\n0.805749 0.333636 0.674231 S\n0.305749 0.166364 0.325769 S\n0.194251 0.666364 0.174231 S\n0.352373 0.482040 0.880810 Br\n0.632830 0.831937 0.250000 Br\n0.132830 0.668063 0.750000 Br\n0.867171 0.331937 0.250000 Br\n0.163723 0.682649 0.480058 Br\n0.352373 0.482040 0.619190 Br\n0.663723 0.817352 0.519942 Br\n0.836278 0.317352 0.980058 Br\n0.836278 0.317352 0.519942 Br\n0.336278 0.182649 0.480058 Br\n0.663723 0.817352 0.980058 Br\n0.163723 0.682649 0.019942 Br\n0.367170 0.168063 0.750000 Br\n0.147628 0.982041 0.619190 Br\n0.647628 0.517960 0.380810 Br\n0.647628 0.517960 0.119190 Br\n0.147628 0.982041 0.880810 Br\n0.852373 0.017960 0.380810 Br\n0.336278 0.182649 0.019942 Br\n0.852373 0.017960 0.119190 Br\n",
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"elements": [
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"chemical_system": "Br-Nd-S",
"density": 5.306390048630534,
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"volume": 1122.0188133337715,
"volume_molar": 16.89238807316034,
"formula_full": "Nd12 S8 Br20",
"formula_reduced": "Nd3S2Br5",
"formula_anonymous": "A2B3C5",
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"spacegroup": 62
},
{
"id": "jvasp-98496",
"created_at": "2022-09-04T14:35:48.159123Z",
"updated_at": "2022-09-04T14:35:48.159151Z",
"structure_string": "Li12 P28\n1.0\n7.610941 0.000000 0.000000\n0.000000 9.803212 0.000000\n0.000000 0.000000 10.466302\nLi P\n12 28\ndirect\n0.848290 0.307638 0.815695 Li\n0.095064 0.698199 0.193299 Li\n0.595064 0.801800 0.806701 Li\n0.904936 0.198199 0.306701 Li\n0.932808 0.973780 0.513196 Li\n0.432808 0.526220 0.486804 Li\n0.404936 0.301800 0.693299 Li\n0.567192 0.026220 0.013196 Li\n0.651710 0.692362 0.315695 Li\n0.151710 0.807638 0.684305 Li\n0.348290 0.192362 0.184305 Li\n0.067192 0.473780 0.986804 Li\n0.684225 0.426953 0.618456 P\n0.092145 0.863274 0.996162 P\n0.315775 0.926953 0.881544 P\n0.815775 0.573047 0.118456 P\n0.184225 0.073047 0.381544 P\n0.463005 0.427866 0.267882 P\n0.625596 0.280581 0.001998 P\n0.874404 0.719419 0.501998 P\n0.374404 0.780581 0.498002 P\n0.963005 0.072133 0.732118 P\n0.592145 0.636726 0.003838 P\n0.125596 0.219419 0.998002 P\n0.907854 0.363274 0.503838 P\n0.858395 0.950238 0.886956 P\n0.962640 0.055746 0.069312 P\n0.462640 0.444253 0.930688 P\n0.037360 0.555746 0.430688 P\n0.537360 0.944253 0.569312 P\n0.036995 0.572133 0.767882 P\n0.358395 0.549762 0.113043 P\n0.141605 0.450238 0.613043 P\n0.641605 0.049762 0.386957 P\n0.218059 0.126593 0.818433 P\n0.718059 0.373407 0.181567 P\n0.781941 0.626592 0.681567 P\n0.281941 0.873407 0.318433 P\n0.407855 0.136726 0.496162 P\n0.536995 0.927866 0.232118 P\n",
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"formula_full": "Li12 P28",
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}
]
}