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{
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{
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"structure_string": "H32 C12 O8\n1.0\n5.671168 0.000000 -1.867471\n0.000000 7.762557 0.000000\n-0.076005 0.000000 8.967928\nH C O\n32 12 8\ndirect\n0.095441 0.800598 0.018232 H\n0.126994 0.982108 0.442328 H\n0.334051 0.738052 0.651311 H\n0.120079 0.427703 0.114813 H\n0.261384 0.971743 0.970855 H\n0.595441 0.699402 0.518232 H\n0.761385 0.528257 0.470855 H\n0.381336 0.942495 0.755476 H\n0.238615 0.471743 0.529145 H\n0.379921 0.927703 0.385187 H\n0.881336 0.557506 0.255476 H\n0.165948 0.238052 0.848689 H\n0.105829 0.978831 0.238541 H\n0.894171 0.021169 0.761460 H\n0.373006 0.482107 0.057672 H\n0.834052 0.761949 0.151311 H\n0.873006 0.017893 0.557672 H\n0.738615 0.028257 0.029145 H\n0.118663 0.442494 0.744525 H\n0.665949 0.261949 0.348689 H\n0.588350 0.207545 0.913944 H\n0.620078 0.072297 0.614813 H\n0.618664 0.057506 0.244525 H\n0.605829 0.521170 0.738541 H\n0.411650 0.792456 0.086056 H\n0.394171 0.478831 0.261459 H\n0.626993 0.517893 0.942329 H\n0.404559 0.300598 0.481768 H\n0.879921 0.572297 0.885187 H\n0.088350 0.292456 0.413944 H\n0.904558 0.199402 0.981768 H\n0.911649 0.707545 0.586056 H\n0.254858 0.831835 0.988727 C\n0.812421 0.083090 0.646525 C\n0.745141 0.168165 0.011274 C\n0.245141 0.331835 0.511274 C\n0.607246 0.198616 0.232589 C\n0.107245 0.301384 0.732589 C\n0.392754 0.801384 0.767412 C\n0.312422 0.416910 0.146525 C\n0.187578 0.916910 0.353475 C\n0.687578 0.583090 0.853476 C\n0.754859 0.668165 0.488727 C\n0.892754 0.698617 0.267412 C\n0.763375 0.260248 0.154264 O\n0.263374 0.239752 0.654264 O\n0.236625 0.739753 0.845736 O\n0.134345 0.735404 0.346923 O\n0.736626 0.760248 0.345736 O\n0.634345 0.764597 0.846923 O\n0.365655 0.235403 0.153077 O\n0.865655 0.264597 0.653077 O\n",
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{
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"created_at": "2022-09-04T14:36:16.934574Z",
"updated_at": "2022-09-04T14:36:16.934599Z",
"structure_string": "Li2 Fe3 F8\n1.0\n5.181737 -0.129968 0.195482\n-2.694363 5.216424 -0.072880\n0.156867 -1.925444 5.393432\nLi Fe F\n2 3 8\ndirect\n0.588160 0.095792 0.756338 Li\n0.411841 0.904207 0.243661 Li\n0.000000 0.000000 0.000000 Fe\n0.720259 0.522337 0.385526 Fe\n0.279742 0.477662 0.614473 Fe\n0.458502 0.221170 0.068588 F\n0.468690 0.224480 0.548993 F\n0.038822 0.724006 0.685511 F\n0.005606 0.765747 0.190839 F\n0.994396 0.234252 0.809161 F\n0.961179 0.275993 0.314488 F\n0.531311 0.775519 0.451006 F\n0.541499 0.778829 0.931411 F\n",
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{
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"updated_at": "2022-09-04T14:38:35.773698Z",
"structure_string": "Ta4 Zn6 O16\n1.0\n5.793311 -0.239197 2.103182\n-0.154079 5.796200 2.103182\n-0.215390 -0.212250 9.584435\nTa Zn O\n4 6 16\ndirect\n0.223968 0.939338 0.872344 Ta\n0.776032 0.060662 0.127656 Ta\n0.939338 0.223967 0.372344 Ta\n0.060662 0.776032 0.627656 Ta\n0.365906 0.318716 0.494418 Zn\n0.681283 0.634093 0.005582 Zn\n0.634094 0.681283 0.505582 Zn\n0.318716 0.365906 0.994418 Zn\n0.762335 0.237665 0.750000 Zn\n0.237665 0.762335 0.250000 Zn\n0.985356 0.715807 0.855539 O\n0.284193 0.014644 0.644462 O\n0.141443 0.938601 0.395856 O\n0.820305 0.573962 0.645452 O\n0.938601 0.141443 0.895856 O\n0.715807 0.985356 0.355539 O\n0.014644 0.284193 0.144461 O\n0.420490 0.691629 0.908043 O\n0.308371 0.579511 0.591957 O\n0.579511 0.308371 0.091957 O\n0.691629 0.420490 0.408043 O\n0.573962 0.820305 0.145452 O\n0.179695 0.426037 0.354548 O\n0.426037 0.179695 0.854548 O\n0.858557 0.061399 0.604144 O\n0.061399 0.858557 0.104144 O\n",
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{
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"created_at": "2022-09-04T14:38:34.008807Z",
"updated_at": "2022-09-04T14:38:34.008840Z",
"structure_string": "Na2 Ti3 Cl8\n1.0\n6.215075 0.019207 4.779001\n2.364567 5.747725 4.779001\n0.028574 0.019207 7.839973\nNa Ti Cl\n2 3 8\ndirect\n0.827604 0.827604 0.827603 Na\n0.158918 0.158918 0.158918 Na\n0.060635 0.471435 0.471435 Ti\n0.471436 0.471435 0.060635 Ti\n0.471435 0.060636 0.471435 Ti\n0.900928 0.900927 0.401778 Cl\n0.900927 0.401780 0.900926 Cl\n0.587169 0.091003 0.091003 Cl\n0.401779 0.900927 0.900926 Cl\n0.421929 0.421929 0.421929 Cl\n0.091004 0.587168 0.091003 Cl\n0.604671 0.604671 0.604671 Cl\n0.091003 0.091003 0.587168 Cl\n",
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"structure_string": "Ca3 V2 O8\n1.0\n5.265320 0.088809 2.095137\n2.277923 4.747899 2.095137\n-0.070787 -0.045389 6.871764\nCa V O\n3 2 8\ndirect\n0.824176 0.824177 0.584019 Ca\n0.175822 0.175823 0.415982 Ca\n0.000000 0.000000 0.000000 Ca\n0.605614 0.605615 0.207640 V\n0.394385 0.394385 0.792360 V\n0.761517 0.240069 0.295116 O\n0.682127 0.682128 0.936167 O\n0.257000 0.257000 0.694259 O\n0.240068 0.761518 0.295116 O\n0.238482 0.759931 0.704885 O\n0.759931 0.238482 0.704885 O\n0.317872 0.317872 0.063834 O\n0.742999 0.743000 0.305742 O\n",
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"structure_string": "V4 Zn6 O16\n1.0\n6.131918 -0.000000 -0.000000\n-3.065958 5.834006 0.000000\n-0.000000 -0.000000 8.317473\nV Zn O\n4 6 16\ndirect\n0.378177 0.756355 0.879390 V\n0.621824 0.243646 0.120610 V\n0.121823 0.243646 0.379390 V\n0.878177 0.756355 0.620610 V\n0.000000 0.000000 0.000000 Zn\n0.887397 0.274793 0.750000 Zn\n0.612604 0.725208 0.250000 Zn\n0.112603 0.725208 0.250000 Zn\n0.387397 0.274793 0.750000 Zn\n0.500000 0.000000 0.500000 Zn\n-0.000057 -0.000113 0.245295 O\n0.000057 0.000113 0.754705 O\n0.750586 0.501171 0.729211 O\n0.889504 0.236742 0.498762 O\n0.250586 0.501171 0.770789 O\n0.499943 -0.000113 0.254705 O\n0.500057 0.000113 0.745295 O\n0.152761 0.763258 0.998762 O\n0.389504 0.236742 0.001238 O\n0.347239 0.236742 0.498762 O\n0.110497 0.763258 0.501238 O\n0.847239 0.236742 0.001238 O\n0.610497 0.763258 0.998762 O\n0.652762 0.763258 0.501238 O\n0.749415 0.498829 0.229211 O\n0.249415 0.498829 0.270789 O\n",
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{
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"structure_string": "Mg4 Mo6 O16\n1.0\n2.897245 -5.018176 -0.000000\n2.897245 5.018176 0.000000\n-0.000000 -0.000000 9.956849\nMg Mo O\n4 6 16\ndirect\n0.333334 0.666668 0.557164 Mg\n0.666668 0.333334 0.057164 Mg\n0.333334 0.666668 0.991836 Mg\n0.666668 0.333334 0.491836 Mg\n0.853927 0.707852 0.753667 Mo\n0.853927 0.146075 0.753667 Mo\n0.292150 0.146074 0.753667 Mo\n0.707852 0.853927 0.253667 Mo\n0.146075 0.853927 0.253667 Mo\n0.146074 0.292150 0.253667 Mo\n0.974859 0.487430 0.637452 O\n0.832724 0.167277 0.371244 O\n0.167277 0.334554 0.871244 O\n0.665447 0.832724 0.871244 O\n0.167277 0.832724 0.871244 O\n0.512572 0.025142 0.637452 O\n0.512572 0.487430 0.637452 O\n0.333334 0.666668 0.359513 O\n0.025142 0.512572 0.137452 O\n0.487430 0.512572 0.137452 O\n0.666668 0.333334 0.859513 O\n0.334554 0.167277 0.371244 O\n0.000000 0.000000 0.610891 O\n0.000000 0.000000 0.110890 O\n0.487430 0.974859 0.137452 O\n0.832724 0.665447 0.371244 O\n",
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{
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"created_at": "2022-09-04T14:38:40.154584Z",
"updated_at": "2022-09-04T14:38:40.154611Z",
"structure_string": "Li4 Mn6 F16\n1.0\n10.340685 0.000000 0.000000\n-0.000000 4.625428 2.371969\n-0.000000 0.021429 6.327465\nLi Mn F\n4 6 16\ndirect\n0.138921 0.093581 0.352417 Li\n0.638921 0.406419 0.647584 Li\n0.361079 0.593581 0.352417 Li\n0.861079 0.906419 0.647584 Li\n0.141671 0.865153 0.895768 Mn\n0.000000 0.500000 0.500000 Mn\n0.641671 0.634848 0.104233 Mn\n0.858328 0.134847 0.104233 Mn\n0.500000 0.000000 0.500000 Mn\n0.358329 0.365153 0.895768 Mn\n0.192195 0.421745 0.058764 F\n0.042570 0.751063 0.667840 F\n0.561072 0.630984 0.800297 F\n0.061072 0.869017 0.199704 F\n0.542570 0.748938 0.332161 F\n0.317846 0.761820 0.576654 F\n0.807804 0.578255 0.941237 F\n0.957430 0.248938 0.332161 F\n0.457430 0.251063 0.667840 F\n0.938928 0.130984 0.800297 F\n0.438928 0.369017 0.199704 F\n0.817845 0.738181 0.423346 F\n0.182154 0.261820 0.576654 F\n0.692195 0.078255 0.941237 F\n0.682154 0.238181 0.423346 F\n0.307804 0.921745 0.058764 F\n",
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"structure_string": "Cu3 P2 O8\n1.0\n4.861739 0.010026 0.271945\n1.859099 4.804860 1.632725\n0.009538 0.012101 6.240045\nCu P O\n3 2 8\ndirect\n0.727231 0.778555 0.681266 Cu\n0.272770 0.221445 0.318735 Cu\n0.000000 0.000000 0.000000 Cu\n0.640034 0.654068 0.220741 P\n0.359967 0.345933 0.779260 P\n0.623414 0.855680 0.361127 O\n0.376587 0.144321 0.638873 O\n0.772269 0.777021 0.993239 O\n0.227732 0.222979 0.006762 O\n0.668784 0.342106 0.832030 O\n0.841661 0.357686 0.343362 O\n0.158340 0.642315 0.656638 O\n0.331217 0.657895 0.167971 O\n",
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"created_at": "2022-09-04T14:35:54.620317Z",
"updated_at": "2022-09-04T14:35:54.620337Z",
"structure_string": "As4 Pb6 O16\n1.0\n6.235729 0.000000 0.000000\n0.000000 6.955679 -2.871833\n0.000000 -0.020066 9.362112\nAs Pb O\n4 6 16\ndirect\n0.018233 0.196947 0.402264 As\n0.518233 0.303052 0.097736 As\n0.481767 0.696947 0.902264 As\n0.981767 0.803052 0.597736 As\n0.416626 0.092600 0.710765 Pb\n0.000000 0.000000 0.000000 Pb\n0.583374 0.907399 0.289235 Pb\n0.083374 0.592601 0.210765 Pb\n0.500000 0.500000 0.500000 Pb\n0.916626 0.407399 0.789235 Pb\n0.971262 0.958205 0.281938 O\n0.466928 0.815105 0.778745 O\n0.966928 0.684894 0.721255 O\n0.528738 0.458205 0.781938 O\n0.028738 0.041795 0.718062 O\n0.471262 0.541795 0.218062 O\n0.204382 0.736596 0.475977 O\n0.242326 0.234544 0.516676 O\n0.795618 0.263404 0.524023 O\n0.295618 0.236595 0.975977 O\n0.742326 0.265455 0.983324 O\n0.033072 0.315105 0.278745 O\n0.257674 0.734544 0.016676 O\n0.757674 0.765455 0.483324 O\n0.704382 0.763404 0.024023 O\n0.533073 0.184895 0.221255 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"As",
"Pb",
"O"
],
"chemical_system": "As-O-Pb",
"density": 7.36265430950549,
"density_atomic": 0.06408512559025814,
"volume": 405.71036977030394,
"volume_molar": 9.397095979032382,
"formula_full": "As4 Pb6 O16",
"formula_reduced": "As2Pb3O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.2229026123076925,
"spacegroup": 14
}
]
}