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{
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{
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"structure_string": "Na10 Er2 Mo8 O32\n1.0\n-5.768804 5.768804 5.769122\n5.768804 -5.768804 5.769122\n5.768804 5.768804 -5.769122\nNa Er Mo O\n10 2 8 32\ndirect\n0.576999 0.901423 0.915569 Na\n0.173001 0.348577 0.584431 Na\n0.764147 0.588570 0.415569 Na\n0.411430 0.826999 0.175577 Na\n0.651423 0.235853 0.824423 Na\n0.985854 0.661430 0.084431 Na\n0.338570 0.423001 0.324423 Na\n0.250000 0.750000 0.500000 Na\n0.098577 0.014147 0.675577 Na\n0.500000 0.500000 0.000000 Na\n0.750000 0.250000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.831109 0.919772 0.274148 Mo\n0.669772 0.895624 0.588663 Mo\n0.104376 0.693039 0.774148 Mo\n0.443039 0.168891 0.088663 Mo\n0.918891 0.330228 0.225852 Mo\n0.080228 0.354376 0.911337 Mo\n0.645624 0.556961 0.725852 Mo\n0.306961 0.081109 0.411337 Mo\n0.862597 0.823156 0.392698 O\n0.100650 0.271732 0.048660 O\n0.510586 0.105893 0.239669 O\n0.251957 0.868961 0.321636 O\n0.239414 0.144107 0.260331 O\n0.618961 0.797325 0.117004 O\n0.866224 0.270917 0.760331 O\n0.547325 0.930321 0.678364 O\n0.649350 0.978268 0.451340 O\n0.729083 0.489414 0.595307 O\n0.021732 0.473072 0.671083 O\n0.887403 0.426844 0.107302 O\n0.530101 0.137403 0.960559 O\n0.680321 0.501957 0.882996 O\n0.202675 0.319679 0.821636 O\n0.855893 0.116224 0.095307 O\n0.948010 0.899350 0.171083 O\n0.894107 0.133776 0.404693 O\n0.176844 0.569542 0.039441 O\n0.526928 0.198010 0.548660 O\n0.728268 0.776928 0.828917 O\n0.131039 0.452675 0.382996 O\n0.223072 0.051990 0.951340 O\n0.498043 0.381039 0.178364 O\n0.430458 0.469899 0.607302 O\n0.319542 0.780101 0.892698 O\n0.069679 0.748043 0.617004 O\n0.020917 0.760586 0.904693 O\n0.883776 0.979083 0.739669 O\n0.573156 0.680458 0.460559 O\n0.219899 0.112597 0.539441 O\n0.801990 0.350650 0.328917 O\n",
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{
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{
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"structure_string": "Ag8 H16 S8 N8 O24\n1.0\n7.963279 0.000000 0.000000\n0.000000 8.218353 0.000000\n0.000000 0.000000 11.870045\nAg H S N O\n8 16 8 8 24\ndirect\n0.616096 0.250467 0.896808 Ag\n0.116096 0.749533 0.603192 Ag\n0.383904 0.249533 0.396808 Ag\n0.883904 0.750467 0.103192 Ag\n0.383904 0.749533 0.103192 Ag\n0.883904 0.250467 0.396808 Ag\n0.616096 0.750467 0.603192 Ag\n0.116096 0.249533 0.896808 Ag\n0.493244 0.136802 0.106123 H\n0.993244 0.863198 0.393877 H\n0.506756 0.363198 0.606123 H\n0.006756 0.636802 0.893877 H\n0.506756 0.863198 0.893877 H\n0.006756 0.136802 0.606123 H\n0.493244 0.636802 0.393877 H\n0.993244 0.363198 0.106123 H\n0.704384 0.117085 0.112342 H\n0.204384 0.882915 0.387658 H\n0.295616 0.382915 0.612342 H\n0.795616 0.617085 0.887658 H\n0.295616 0.882915 0.887658 H\n0.795616 0.117085 0.612342 H\n0.704384 0.617085 0.387658 H\n0.204384 0.382915 0.112342 H\n0.880321 0.368966 0.663343 S\n0.380321 0.631034 0.836657 S\n0.119679 0.131034 0.163343 S\n0.619679 0.868966 0.336657 S\n0.119679 0.631034 0.336657 S\n0.619679 0.368966 0.163343 S\n0.880321 0.868966 0.836657 S\n0.380321 0.131034 0.663343 S\n0.606927 0.192777 0.089205 N\n0.106927 0.807223 0.410795 N\n0.393073 0.307223 0.589205 N\n0.893073 0.692777 0.910795 N\n0.393073 0.807223 0.910795 N\n0.893073 0.192777 0.589205 N\n0.606927 0.692777 0.410795 N\n0.106927 0.307223 0.089205 N\n0.865376 0.328793 0.784999 O\n0.365376 0.671207 0.715001 O\n0.134624 0.171207 0.284999 O\n0.634624 0.828793 0.215001 O\n0.134624 0.671207 0.215001 O\n0.634624 0.328793 0.284999 O\n0.865376 0.828793 0.715001 O\n0.365376 0.171207 0.784999 O\n0.727822 0.447194 0.620059 O\n0.227822 0.552806 0.879941 O\n0.272178 0.052806 0.120059 O\n0.772178 0.947194 0.379941 O\n0.272178 0.552806 0.379941 O\n0.772178 0.447194 0.120059 O\n0.727822 0.947194 0.879941 O\n0.227822 0.052806 0.620059 O\n0.537849 0.548072 0.863035 O\n0.037849 0.451928 0.636965 O\n0.462151 0.951928 0.363035 O\n0.962151 0.048072 0.136965 O\n0.462151 0.451928 0.136965 O\n0.962151 0.548072 0.363035 O\n0.537849 0.048072 0.636965 O\n0.037849 0.951928 0.863035 O\n",
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{
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"structure_string": "Mo4 P8 Pb4 O32\n1.0\n7.261959 7.208372 0.000000\n-7.261959 7.208372 0.000000\n0.000000 1.365887 6.527023\nMo P Pb O\n4 8 4 32\ndirect\n0.275300 0.991566 0.686575 Mo\n0.991566 0.275300 0.186575 Mo\n0.724700 0.008434 0.313425 Mo\n0.008434 0.724700 0.813425 Mo\n0.984114 0.792132 0.302526 P\n0.493637 0.762947 0.536439 P\n0.506363 0.237053 0.463561 P\n0.207868 0.015886 0.197474 P\n0.237053 0.506363 0.963561 P\n0.762947 0.493637 0.036439 P\n0.015886 0.207868 0.697474 P\n0.792132 0.984114 0.802526 P\n0.490610 0.261899 0.957955 Pb\n0.738101 0.509390 0.542045 Pb\n0.261899 0.490610 0.457955 Pb\n0.509390 0.738101 0.042045 Pb\n0.155340 0.156511 0.669769 O\n0.868053 0.131947 0.250000 O\n0.844660 0.843489 0.330231 O\n0.156511 0.155340 0.169769 O\n0.291929 0.983180 0.002216 O\n0.582756 0.673521 0.662769 O\n0.417244 0.326479 0.337231 O\n0.673521 0.582756 0.162769 O\n0.011229 0.711178 0.127161 O\n0.326479 0.417244 0.837231 O\n0.288822 0.988771 0.372839 O\n0.133475 0.426546 0.133557 O\n0.078429 0.921571 0.250000 O\n0.131947 0.868053 0.750000 O\n0.162690 0.591659 0.804925 O\n0.589234 0.318150 0.582353 O\n0.866525 0.573454 0.866443 O\n0.318150 0.589234 0.082353 O\n0.708071 0.016820 0.997784 O\n0.410766 0.681850 0.417647 O\n0.016820 0.708071 0.497784 O\n0.573454 0.866525 0.366443 O\n0.408341 0.837310 0.695075 O\n0.843489 0.844660 0.830231 O\n0.837310 0.408341 0.195075 O\n0.591659 0.162690 0.304925 O\n0.921571 0.078429 0.750000 O\n0.988771 0.288822 0.872839 O\n0.426546 0.133475 0.633557 O\n0.983180 0.291929 0.502216 O\n0.681850 0.410766 0.917647 O\n0.711178 0.011229 0.627161 O\n",
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{
"id": "mp-754898",
"created_at": "2022-09-04T14:42:42.332440Z",
"structure_string": "Li8 Fe6 Sn6 Sb4 O32\n1.0\n3.122426 5.368718 -0.046632\n-9.335653 5.350559 0.048350\n-0.075296 -0.041694 9.942878\nLi Fe Sn Sb O\n8 6 6 4 32\ndirect\n0.496003 0.167955 0.900001 Li\n0.996190 0.668005 0.900012 Li\n0.980040 0.006528 0.979844 Li\n0.480063 0.506332 0.979819 Li\n0.988115 0.004539 0.496268 Li\n0.487318 0.503891 0.496214 Li\n0.490766 0.836101 0.411255 Li\n0.991221 0.335926 0.411536 Li\n0.742583 0.084493 0.213449 Fe\n0.242345 0.584455 0.213392 Fe\n0.247777 0.412177 0.711935 Fe\n0.748115 0.911523 0.710498 Fe\n0.507169 0.670094 0.710803 Fe\n0.005491 0.170204 0.711707 Fe\n0.258925 0.914135 0.713550 Sn\n0.758708 0.413396 0.713231 Sn\n0.502000 0.330550 0.213508 Sn\n0.001773 0.830652 0.213482 Sn\n0.254473 0.084300 0.212915 Sn\n0.754513 0.584197 0.212956 Sn\n0.510301 0.163325 0.491241 Sb\n0.010467 0.663771 0.491420 Sb\n0.515197 0.828302 0.979183 Sb\n0.015441 0.328263 0.979488 Sb\n0.276465 0.240613 0.345584 O\n0.776317 0.740463 0.345725 O\n0.494957 0.169351 0.103345 O\n0.994523 0.669419 0.103173 O\n0.001391 0.999035 0.308289 O\n0.501883 0.498952 0.308289 O\n0.007886 0.997596 0.798474 O\n0.507954 0.497464 0.798278 O\n0.251273 0.916850 0.097785 O\n0.751393 0.416776 0.097711 O\n0.749361 0.082743 0.584004 O\n0.250859 0.584357 0.584085 O\n0.493717 0.835169 0.606335 O\n0.995929 0.334743 0.607131 O\n0.726124 0.757852 0.854917 O\n0.227072 0.257987 0.856154 O\n0.508113 0.328464 0.587411 O\n0.007057 0.828646 0.587861 O\n0.260676 0.081826 0.587191 O\n0.761420 0.581485 0.587773 O\n0.715166 0.244546 0.348802 O\n0.214833 0.744820 0.348534 O\n0.491824 0.020900 0.347815 O\n0.992110 0.520992 0.348077 O\n0.496257 0.981138 0.857600 O\n0.995995 0.480862 0.857271 O\n0.275644 0.762057 0.857446 O\n0.776161 0.261690 0.857209 O\n0.751938 0.913043 0.094111 O\n0.252051 0.413334 0.094520 O\n0.504438 0.667024 0.093483 O\n0.004526 0.166992 0.093594 O\n",
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"id": "mp-23823",
"created_at": "2022-09-04T14:46:02.111793Z",
"structure_string": "Co8 P4 H8 C4 O28\n1.0\n4.832005 0.000000 0.000000\n0.000000 7.978364 0.000000\n0.000000 6.482477 14.129080\nCo P H C O\n8 4 8 4 28\ndirect\n0.469639 0.059037 0.139555 Co\n0.030361 0.059037 0.639555 Co\n0.530361 0.940963 0.860445 Co\n0.969639 0.940963 0.360445 Co\n0.539046 0.390794 0.695322 Co\n0.039046 0.609206 0.804678 Co\n0.460954 0.609206 0.304678 Co\n0.960954 0.390794 0.195322 Co\n0.979776 0.195483 0.807034 P\n0.479776 0.804517 0.692966 P\n0.020224 0.804517 0.192966 P\n0.520224 0.195483 0.307034 P\n0.254241 0.868504 0.021694 H\n0.754241 0.131496 0.478306 H\n0.745759 0.131496 0.978306 H\n0.245759 0.868504 0.521694 H\n0.491993 0.718055 0.031438 H\n0.991993 0.281945 0.468562 H\n0.008007 0.718055 0.531438 H\n0.508007 0.281945 0.968562 H\n0.380366 0.431551 0.507884 C\n0.880366 0.568449 0.992116 C\n0.619634 0.568449 0.492116 C\n0.119634 0.431551 0.007884 C\n0.864667 0.048569 0.901009 O\n0.699844 0.810651 0.196077 O\n0.800156 0.810651 0.696077 O\n0.300156 0.189349 0.803923 O\n0.635333 0.048569 0.401009 O\n0.135333 0.951431 0.098991 O\n0.364667 0.951431 0.598991 O\n0.199844 0.189349 0.303923 O\n0.661201 0.153408 0.226454 O\n0.161201 0.846592 0.273546 O\n0.338799 0.846592 0.773546 O\n0.838799 0.153408 0.726454 O\n0.629306 0.392413 0.286403 O\n0.129306 0.607587 0.213597 O\n0.267776 0.429796 0.434750 O\n0.870694 0.392413 0.786403 O\n0.148250 0.802763 0.487881 O\n0.648250 0.197237 0.012119 O\n0.851750 0.197237 0.512119 O\n0.351750 0.802763 0.987881 O\n0.187071 0.331790 0.093371 O\n0.687071 0.668210 0.406629 O\n0.812929 0.668210 0.906629 O\n0.312929 0.331790 0.593371 O\n0.232224 0.429796 0.934750 O\n0.732224 0.570204 0.565250 O\n0.767776 0.570204 0.065250 O\n0.370694 0.607587 0.713597 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Co",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Co-H-O-P",
"density": 3.3517338547974584,
"density_atomic": 0.09546589271690908,
"volume": 544.697153298496,
"volume_molar": 6.308159478336233,
"formula_full": "Co8 P4 H8 C4 O28",
"formula_reduced": "Co2PH2CO7",
"formula_anonymous": "ABC2D2E7",
"energy": -373.57408916,
"energy_per_atom": -7.18411709923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.23408916,
"band_gap": 2.4370000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9997857,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.246000Z",
"spacegroup": 14
}
]
}