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{
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{
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{
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"structure_string": "Sr16 Ca16 Fe4 Co28 O80\n1.0\n0.050726 -0.004110 10.766386\n11.186751 0.002935 0.052473\n-5.614578 15.590713 -5.414758\nSr Ca Fe Co O\n16 16 4 28 80\ndirect\n0.304944 0.561854 0.609318 Sr\n0.808327 0.060398 0.608945 Sr\n0.808282 0.562686 0.611349 Sr\n0.193068 0.435577 0.385139 Sr\n0.194020 0.438963 0.892719 Sr\n0.693788 0.435893 0.383879 Sr\n0.696680 0.936304 0.384394 Sr\n0.698995 0.938093 0.890889 Sr\n0.058945 0.293124 0.608392 Sr\n0.059458 0.801780 0.610449 Sr\n0.555473 0.295588 0.609688 Sr\n0.557168 0.799337 0.611108 Sr\n0.441848 0.198230 0.385064 Sr\n0.447798 0.203041 0.888950 Sr\n0.947556 0.198344 0.385696 Sr\n0.945108 0.200236 0.889653 Sr\n0.307948 0.065919 0.110405 Ca\n0.306158 0.063075 0.603672 Ca\n0.302770 0.570693 0.112442 Ca\n0.803294 0.067491 0.111008 Ca\n0.804281 0.569704 0.112957 Ca\n0.198956 0.933197 0.390422 Ca\n0.198568 0.932772 0.894202 Ca\n0.696600 0.433338 0.894417 Ca\n0.056076 0.290836 0.111474 Ca\n0.056374 0.793145 0.112161 Ca\n0.551377 0.292392 0.109902 Ca\n0.550521 0.794583 0.109266 Ca\n0.443376 0.705264 0.389096 Ca\n0.442445 0.713762 0.894273 Ca\n0.949232 0.709141 0.389531 Ca\n0.946346 0.709435 0.895001 Ca\n0.107424 0.596673 0.753469 Fe\n0.610919 0.592348 0.755151 Fe\n0.363159 0.412276 0.754857 Fe\n0.357766 0.909415 0.751834 Fe\n0.011433 0.001505 0.007412 Co\n0.004941 0.997798 0.496362 Co\n0.006805 0.504661 0.006277 Co\n0.002277 0.500326 0.498069 Co\n0.506715 0.000194 0.005279 Co\n0.502237 0.997375 0.496330 Co\n0.506207 0.504244 0.003627 Co\n0.502465 0.499640 0.499007 Co\n0.258512 0.253669 0.007399 Co\n0.252854 0.246859 0.498215 Co\n0.255926 0.752873 0.003913 Co\n0.253353 0.749789 0.498163 Co\n0.760418 0.257295 0.011776 Co\n0.752081 0.248455 0.496339 Co\n0.757253 0.750898 0.002840 Co\n0.751467 0.746536 0.492878 Co\n0.107218 0.086511 0.244967 Co\n0.114051 0.092906 0.752529 Co\n0.106778 0.596444 0.246967 Co\n0.606676 0.088824 0.244771 Co\n0.607629 0.097320 0.748616 Co\n0.605775 0.593574 0.245009 Co\n0.356432 0.409002 0.246249 Co\n0.355610 0.900266 0.247632 Co\n0.857349 0.409864 0.246884 Co\n0.858020 0.409539 0.755552 Co\n0.860135 0.900010 0.244667 Co\n0.865624 0.904988 0.752694 Co\n0.127345 0.116029 0.489090 O\n0.135615 0.129032 0.994622 O\n0.120348 0.624608 0.485911 O\n0.121901 0.631139 0.992867 O\n0.624338 0.122709 0.491222 O\n0.635262 0.136238 0.998419 O\n0.619980 0.623160 0.484876 O\n0.628302 0.633138 0.990310 O\n0.128766 0.389380 0.017731 O\n0.131866 0.374446 0.505771 O\n0.133147 0.886927 0.012362 O\n0.133190 0.878756 0.502576 O\n0.633323 0.392868 0.017437 O\n0.626238 0.381347 0.502630 O\n0.634212 0.890638 0.016339 O\n0.633217 0.866969 0.500414 O\n0.368107 0.114422 0.487489 O\n0.382596 0.111576 0.993251 O\n0.377712 0.616806 0.489059 O\n0.381269 0.616680 0.994574 O\n0.875651 0.118203 0.492040 O\n0.885020 0.113629 0.997700 O\n0.869093 0.627594 0.488992 O\n0.875238 0.607152 0.991450 O\n0.379535 0.377828 0.016034 O\n0.377922 0.375777 0.505653 O\n0.386403 0.880279 0.016381 O\n0.379798 0.876315 0.503645 O\n0.878525 0.376061 0.014832 O\n0.877301 0.378009 0.504244 O\n0.885703 0.873222 0.016568 O\n0.882709 0.875917 0.502514 O\n0.095677 0.100098 0.140416 O\n0.091378 0.086599 0.643851 O\n0.085672 0.605710 0.140406 O\n0.075952 0.594769 0.640618 O\n0.589849 0.105565 0.140906 O\n0.579756 0.087498 0.638926 O\n0.586845 0.606971 0.140181 O\n0.581525 0.590689 0.641790 O\n0.433241 0.405552 0.353365 O\n0.451489 0.407456 0.865888 O\n0.436765 0.899906 0.355883 O\n0.449104 0.900756 0.862476 O\n0.932462 0.406074 0.353530 O\n0.941838 0.402980 0.862191 O\n0.939556 0.900457 0.352906 O\n0.949032 0.901092 0.861661 O\n0.342327 0.287485 0.142242 O\n0.337718 0.290331 0.647056 O\n0.336466 0.786080 0.142257 O\n0.329495 0.794062 0.641198 O\n0.846521 0.288831 0.143172 O\n0.832182 0.305650 0.647621 O\n0.842161 0.782635 0.139861 O\n0.832593 0.798762 0.643600 O\n0.182546 0.198634 0.350269 O\n0.192238 0.207274 0.859895 O\n0.193232 0.704875 0.352711 O\n0.203552 0.714438 0.861188 O\n0.684201 0.194485 0.353007 O\n0.685252 0.210320 0.857057 O\n0.694956 0.697879 0.352574 O\n0.708025 0.710146 0.862659 O\n0.426057 0.054329 0.240427 O\n0.425337 0.062779 0.744070 O\n0.426027 0.569245 0.247146 O\n0.433116 0.574743 0.759764 O\n0.925691 0.056248 0.238887 O\n0.936208 0.061944 0.750895 O\n0.926611 0.569940 0.248173 O\n0.933255 0.573147 0.761258 O\n0.174336 0.433407 0.239560 O\n0.183703 0.439275 0.752409 O\n0.175234 0.926945 0.247756 O\n0.183778 0.934701 0.760675 O\n0.674061 0.430708 0.237785 O\n0.677713 0.434034 0.759398 O\n0.678368 0.928355 0.238838 O\n0.687981 0.943020 0.753010 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.595756446308566,
"density_atomic": 0.07669175013335112,
"volume": 1877.6465493304524,
"volume_molar": 7.852397095552964,
"formula_full": "Sr16 Ca16 Fe4 Co28 O80",
"formula_reduced": "Sr4Ca4FeCo7O20",
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"energy": -1000.51880576,
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"band_gap": 0.0,
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"total_magnetization": 118.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.847000Z",
"spacegroup": 1
},
{
"id": "mp-1177439",
"created_at": "2022-09-04T14:45:27.909099Z",
"structure_string": "Li30 Cr6 Si24 O72\n1.0\n7.233386 -10.529963 0.000000\n7.233386 10.529963 0.000000\n-8.095551 0.000000 9.882513\nLi Cr Si O\n30 6 24 72\ndirect\n0.816745 0.019233 0.829550 Li\n0.980767 0.183255 0.170450 Li\n0.665432 0.180917 0.232639 Li\n0.819083 0.334568 0.767361 Li\n0.579494 0.184223 0.723361 Li\n0.815777 0.420506 0.276639 Li\n0.638549 0.470843 0.627935 Li\n0.529157 0.361451 0.372065 Li\n0.420506 0.276639 0.815777 Li\n0.723361 0.579494 0.184223 Li\n0.766181 0.766181 0.766181 Li\n0.000000 0.000000 0.000000 Li\n0.233819 0.233819 0.233819 Li\n0.183255 0.170450 0.980767 Li\n0.829550 0.816745 0.019233 Li\n0.361451 0.372065 0.529157 Li\n0.627935 0.638549 0.470843 Li\n0.767361 0.819083 0.334568 Li\n0.180917 0.232639 0.665432 Li\n0.372065 0.529157 0.361451 Li\n0.470843 0.627935 0.638549 Li\n0.705446 0.000000 0.294554 Li\n0.000000 0.294554 0.705446 Li\n0.294554 0.705446 0.000000 Li\n0.334568 0.767361 0.819083 Li\n0.232639 0.665432 0.180917 Li\n0.184223 0.723361 0.579494 Li\n0.276639 0.815777 0.420506 Li\n0.019233 0.829550 0.816745 Li\n0.170450 0.980767 0.183255 Li\n0.757944 0.242056 0.000000 Cr\n0.745389 0.254611 0.500000 Cr\n0.242056 0.000000 0.757944 Cr\n0.500000 0.745389 0.254611 Cr\n0.254611 0.500000 0.745389 Cr\n0.000000 0.757944 0.242056 Cr\n0.755968 0.022888 0.565309 Si\n0.977112 0.244032 0.434691 Si\n0.466563 0.193941 0.478530 Si\n0.806059 0.533437 0.521470 Si\n0.972897 0.700380 0.961662 Si\n0.299620 0.027103 0.038338 Si\n0.749126 0.479963 0.939021 Si\n0.520037 0.250874 0.060979 Si\n0.939021 0.749126 0.479963 Si\n0.250874 0.060979 0.520037 Si\n0.478530 0.466563 0.193941 Si\n0.533437 0.521470 0.806059 Si\n0.961662 0.972897 0.700380 Si\n0.027103 0.038338 0.299620 Si\n0.244032 0.434691 0.977112 Si\n0.565309 0.755968 0.022888 Si\n0.038338 0.299620 0.027103 Si\n0.700380 0.961662 0.972897 Si\n0.521470 0.806059 0.533437 Si\n0.193941 0.478530 0.466563 Si\n0.060979 0.520037 0.250874 Si\n0.479963 0.939021 0.749126 Si\n0.022888 0.565309 0.755968 Si\n0.434691 0.977112 0.244032 Si\n0.910854 0.064000 0.660174 O\n0.936000 0.089146 0.339826 O\n0.874843 0.218373 0.935385 O\n0.781627 0.125157 0.064615 O\n0.833923 0.221553 0.401180 O\n0.778447 0.166077 0.598820 O\n0.592552 0.085195 0.310775 O\n0.914805 0.407448 0.689225 O\n0.905489 0.412046 0.185762 O\n0.587954 0.094511 0.814238 O\n0.657951 0.256578 0.100983 O\n0.743422 0.342049 0.899017 O\n0.630630 0.271592 0.574020 O\n0.728408 0.369370 0.425980 O\n0.954058 0.616996 0.667128 O\n0.383004 0.045942 0.332872 O\n0.449630 0.170379 0.118356 O\n0.829621 0.550370 0.881644 O\n0.412716 0.152449 0.568835 O\n0.847551 0.587284 0.431165 O\n0.412046 0.185762 0.905489 O\n0.814238 0.587954 0.094511 O\n0.899017 0.743422 0.342049 O\n0.256578 0.100983 0.657951 O\n0.568835 0.412716 0.152449 O\n0.587284 0.431165 0.847551 O\n0.932169 0.788706 0.913469 O\n0.211294 0.067831 0.086531 O\n0.431118 0.291152 0.444631 O\n0.708848 0.568882 0.555369 O\n0.170379 0.118356 0.449630 O\n0.881644 0.829621 0.550370 O\n0.125157 0.064615 0.781627 O\n0.935385 0.874843 0.218373 O\n0.444631 0.431118 0.291152 O\n0.568882 0.555369 0.708848 O\n0.913469 0.932169 0.788706 O\n0.067831 0.086531 0.211294 O\n0.574020 0.630630 0.271592 O\n0.369370 0.425980 0.728408 O\n0.616996 0.667128 0.954058 O\n0.332872 0.383004 0.045942 O\n0.086531 0.211294 0.067831 O\n0.788706 0.913469 0.932169 O\n0.555369 0.708848 0.568882 O\n0.291152 0.444631 0.431118 O\n0.221553 0.401180 0.833923 O\n0.598820 0.778447 0.166077 O\n0.689225 0.914805 0.407448 O\n0.085195 0.310775 0.592552 O\n0.089146 0.339826 0.936000 O\n0.660174 0.910854 0.064000 O\n0.407448 0.689225 0.914805 O\n0.310775 0.592552 0.085195 O\n0.667128 0.954058 0.616996 O\n0.045942 0.332872 0.383004 O\n0.425980 0.728408 0.369370 O\n0.271592 0.574020 0.630630 O\n0.118356 0.449630 0.170379 O\n0.550370 0.881644 0.829621 O\n0.431165 0.847551 0.587284 O\n0.152449 0.568835 0.412716 O\n0.166077 0.598820 0.778447 O\n0.401180 0.833923 0.221553 O\n0.342049 0.899017 0.743422 O\n0.100983 0.657951 0.256578 O\n0.064000 0.660174 0.910854 O\n0.339826 0.936000 0.089146 O\n0.064615 0.781627 0.125157 O\n0.218373 0.935385 0.874843 O\n0.094511 0.814238 0.587954 O\n0.185762 0.905489 0.412046 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 2.587921520744325,
"density_atomic": 0.08768151695051787,
"volume": 1505.4484068118118,
"volume_molar": 6.868198646013995,
"formula_full": "Li30 Cr6 Si24 O72",
"formula_reduced": "Li5Cr(SiO3)4",
"formula_anonymous": "AB4C5D12",
"energy": -951.60471336,
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"formation_energy": null,
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"energy_uncorrected": -890.1467133599999,
"band_gap": 0.0,
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"total_magnetization": 6.61e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.054000Z",
"spacegroup": 155
},
{
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"energy_per_atom": -6.252911667635135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -889.70692681,
"band_gap": 3.7954,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2376508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.968000Z",
"spacegroup": 14
}
]
}