HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12181",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12179",
"results": [
{
"id": "mp-1194938",
"created_at": "2022-09-04T14:46:55.080422Z",
"structure_string": "Na4 H96 Ru4 C32 N80\n1.0\n13.624447 -0.000000 0.000000\n0.000000 13.624447 0.000000\n0.000000 0.000000 13.624447\nNa H Ru C N\n4 96 4 32 80\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 -0.000000 -0.000000 Na\n0.000000 0.500000 -0.000000 Na\n0.000000 -0.000000 0.500000 Na\n0.286779 0.206168 0.601497 H\n0.713221 0.706168 0.898503 H\n0.213221 0.793832 0.101497 H\n0.786779 0.293832 0.398503 H\n0.601497 0.286779 0.206168 H\n0.898503 0.713221 0.706168 H\n0.101497 0.213221 0.793832 H\n0.398503 0.786779 0.293832 H\n0.206168 0.601497 0.286779 H\n0.706168 0.898503 0.713221 H\n0.793832 0.101497 0.213221 H\n0.293832 0.398503 0.786779 H\n0.713221 0.793832 0.398503 H\n0.286779 0.293832 0.101497 H\n0.786779 0.206168 0.898503 H\n0.213221 0.706168 0.601497 H\n0.398503 0.713221 0.793832 H\n0.101497 0.286779 0.293832 H\n0.898503 0.786779 0.206168 H\n0.601497 0.213221 0.706168 H\n0.793832 0.398503 0.713221 H\n0.293832 0.101497 0.286779 H\n0.206168 0.898503 0.786779 H\n0.706168 0.601497 0.213221 H\n0.173128 0.154220 0.644203 H\n0.826872 0.654220 0.855797 H\n0.326872 0.845780 0.144203 H\n0.673128 0.345780 0.355797 H\n0.644203 0.173128 0.154220 H\n0.855797 0.826872 0.654220 H\n0.144203 0.326872 0.845780 H\n0.355797 0.673128 0.345780 H\n0.154220 0.644203 0.173128 H\n0.654220 0.855797 0.826872 H\n0.845780 0.144203 0.326872 H\n0.345780 0.355797 0.673128 H\n0.826872 0.845780 0.355797 H\n0.173128 0.345780 0.144203 H\n0.673128 0.154220 0.855797 H\n0.326872 0.654220 0.644203 H\n0.355797 0.826872 0.845780 H\n0.144203 0.173128 0.345780 H\n0.855797 0.673128 0.154220 H\n0.644203 0.326872 0.654220 H\n0.845780 0.355797 0.826872 H\n0.345780 0.144203 0.173128 H\n0.154220 0.855797 0.673128 H\n0.654220 0.644203 0.326872 H\n0.173161 0.272412 0.584731 H\n0.826839 0.772412 0.915269 H\n0.326839 0.727588 0.084731 H\n0.673161 0.227588 0.415269 H\n0.584731 0.173161 0.272412 H\n0.915269 0.826839 0.772412 H\n0.084731 0.326839 0.727588 H\n0.415269 0.673161 0.227588 H\n0.272412 0.584731 0.173161 H\n0.772412 0.915269 0.826839 H\n0.727588 0.084731 0.326839 H\n0.227588 0.415269 0.673161 H\n0.826839 0.727588 0.415269 H\n0.173161 0.227588 0.084731 H\n0.673161 0.272412 0.915269 H\n0.326839 0.772412 0.584731 H\n0.415269 0.826839 0.727588 H\n0.084731 0.173161 0.227588 H\n0.915269 0.673161 0.272412 H\n0.584731 0.326839 0.772412 H\n0.727588 0.415269 0.826839 H\n0.227588 0.084731 0.173161 H\n0.272412 0.915269 0.673161 H\n0.772412 0.584731 0.326839 H\n0.297905 0.242873 0.863984 H\n0.702095 0.742873 0.636016 H\n0.202095 0.757127 0.363984 H\n0.797905 0.257127 0.136016 H\n0.863984 0.297905 0.242873 H\n0.636016 0.702095 0.742873 H\n0.363984 0.202095 0.757127 H\n0.136016 0.797905 0.257127 H\n0.242873 0.863984 0.297905 H\n0.742873 0.636016 0.702095 H\n0.757127 0.363984 0.202095 H\n0.257127 0.136016 0.797905 H\n0.702095 0.757127 0.136016 H\n0.297905 0.257127 0.363984 H\n0.797905 0.242873 0.636016 H\n0.202095 0.742873 0.863984 H\n0.136016 0.702095 0.757127 H\n0.363984 0.297905 0.257127 H\n0.636016 0.797905 0.242873 H\n0.863984 0.202095 0.742873 H\n0.757127 0.136016 0.702095 H\n0.257127 0.363984 0.297905 H\n0.242873 0.636016 0.797905 H\n0.742873 0.863984 0.202095 H\n0.500000 -0.000000 0.500000 Ru\n0.500000 0.500000 -0.000000 Ru\n0.000000 -0.000000 -0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.292017 0.207983 0.792017 C\n0.707983 0.707983 0.707983 C\n0.207983 0.792017 0.292017 C\n0.792017 0.292017 0.207983 C\n0.707983 0.792017 0.207983 C\n0.292017 0.292017 0.292017 C\n0.792017 0.207983 0.707983 C\n0.207983 0.707983 0.792017 C\n0.214290 0.222097 0.631985 C\n0.785710 0.722097 0.868015 C\n0.285710 0.777903 0.131985 C\n0.714290 0.277903 0.368015 C\n0.631985 0.214290 0.222097 C\n0.868015 0.785710 0.722097 C\n0.131985 0.285710 0.777903 C\n0.368015 0.714290 0.277903 C\n0.222097 0.631985 0.214290 C\n0.722097 0.868015 0.785710 C\n0.777903 0.131985 0.285710 C\n0.277903 0.368015 0.714290 C\n0.785710 0.777903 0.368015 C\n0.214290 0.277903 0.131985 C\n0.714290 0.222097 0.868015 C\n0.285710 0.722097 0.631985 C\n0.368015 0.785710 0.777903 C\n0.131985 0.214290 0.277903 C\n0.868015 0.714290 0.222097 C\n0.631985 0.285710 0.722097 C\n0.777903 0.368015 0.785710 C\n0.277903 0.131985 0.214290 C\n0.222097 0.868015 0.714290 C\n0.722097 0.631985 0.285710 C\n0.468554 0.217775 0.483411 N\n0.531446 0.717775 0.016589 N\n0.031446 0.782225 0.983411 N\n0.968554 0.282225 0.516589 N\n0.483411 0.468554 0.217775 N\n0.016589 0.531446 0.717775 N\n0.983411 0.031446 0.782225 N\n0.516589 0.968554 0.282225 N\n0.217775 0.483411 0.468554 N\n0.717775 0.016589 0.531446 N\n0.782225 0.983411 0.031446 N\n0.282225 0.516589 0.968554 N\n0.531446 0.782225 0.516589 N\n0.468554 0.282225 0.983411 N\n0.968554 0.217775 0.016589 N\n0.031446 0.717775 0.483411 N\n0.516589 0.531446 0.782225 N\n0.983411 0.468554 0.282225 N\n0.016589 0.968554 0.217775 N\n0.483411 0.031446 0.717775 N\n0.782225 0.516589 0.531446 N\n0.282225 0.983411 0.468554 N\n0.217775 0.016589 0.968554 N\n0.717775 0.483411 0.031446 N\n0.460413 0.137762 0.447544 N\n0.539587 0.637762 0.052456 N\n0.039587 0.862238 0.947544 N\n0.960413 0.362238 0.552456 N\n0.447544 0.460413 0.137762 N\n0.052456 0.539587 0.637762 N\n0.947544 0.039587 0.862238 N\n0.552456 0.960413 0.362238 N\n0.137762 0.447544 0.460413 N\n0.637762 0.052456 0.539587 N\n0.862238 0.947544 0.039587 N\n0.362238 0.552456 0.960413 N\n0.539587 0.862238 0.552456 N\n0.460413 0.362238 0.947544 N\n0.960413 0.137762 0.052456 N\n0.039587 0.637762 0.447544 N\n0.552456 0.539587 0.862238 N\n0.947544 0.460413 0.362238 N\n0.052456 0.960413 0.137762 N\n0.447544 0.039587 0.637762 N\n0.862238 0.552456 0.539587 N\n0.362238 0.947544 0.460413 N\n0.137762 0.052456 0.960413 N\n0.637762 0.447544 0.039587 N\n0.472497 0.299343 0.511834 N\n0.527503 0.799343 0.988166 N\n0.027503 0.700657 0.011834 N\n0.972497 0.200657 0.488166 N\n0.511834 0.472497 0.299343 N\n0.988166 0.527503 0.799343 N\n0.011834 0.027503 0.700657 N\n0.488166 0.972497 0.200657 N\n0.299343 0.511834 0.472497 N\n0.799343 0.988166 0.527503 N\n0.700657 0.011834 0.027503 N\n0.200657 0.488166 0.972497 N\n0.527503 0.700657 0.488166 N\n0.472497 0.200657 0.011834 N\n0.972497 0.299343 0.988166 N\n0.027503 0.799343 0.511834 N\n0.488166 0.527503 0.700657 N\n0.011834 0.472497 0.200657 N\n0.988166 0.972497 0.299343 N\n0.511834 0.027503 0.799343 N\n0.700657 0.488166 0.527503 N\n0.200657 0.011834 0.472497 N\n0.299343 0.988166 0.972497 N\n0.799343 0.511834 0.027503 N\n0.228869 0.271131 0.728869 N\n0.771131 0.771131 0.771131 N\n0.271131 0.728869 0.228869 N\n0.728869 0.228869 0.271131 N\n0.771131 0.728869 0.271131 N\n0.228869 0.228869 0.228869 N\n0.728869 0.271131 0.771131 N\n0.271131 0.771131 0.728869 N\n",
"nsites": 216,
"nelements": 5,
"elements": [
"Na",
"H",
"Ru",
"C",
"N"
],
"chemical_system": "C-H-N-Na-Ru",
"density": 1.3774410772687964,
"density_atomic": 0.08540771437350937,
"volume": 2529.0455503278986,
"volume_molar": 7.051050135428828,
"formula_full": "Na4 H96 Ru4 C32 N80",
"formula_reduced": "NaH24Ru(C2N5)4",
"formula_anonymous": "ABC8D20E24",
"energy": -1342.1624636400002,
"energy_per_atom": -6.213715109444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1313.28246364,
"band_gap": 0.2587,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0012796,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.092000Z",
"spacegroup": 205
},
{
"id": "mp-16464",
"created_at": "2022-09-04T14:47:11.142943Z",
"structure_string": "Cs12 In12 P48 O144\n1.0\n15.192135 0.000000 0.000000\n0.000000 15.192135 0.000000\n0.000000 0.000000 15.192135\nO P In Cs\n144 48 12 12\ndirect\n0.004961 0.323874 0.320805 O\n0.320805 0.004961 0.323874 O\n0.323874 0.320805 0.004961 O\n0.176126 0.679195 0.504961 O\n0.820805 0.495039 0.676126 O\n0.676126 0.820805 0.495039 O\n0.179195 0.995039 0.823874 O\n0.679195 0.504961 0.176126 O\n0.823874 0.179195 0.995039 O\n0.504961 0.176126 0.679195 O\n0.995039 0.823874 0.179195 O\n0.495039 0.676126 0.820805 O\n0.995039 0.676126 0.679195 O\n0.679195 0.995039 0.676126 O\n0.676126 0.679195 0.995039 O\n0.823874 0.320805 0.495039 O\n0.179195 0.504961 0.323874 O\n0.323874 0.179195 0.504961 O\n0.820805 0.004961 0.176126 O\n0.320805 0.495039 0.823874 O\n0.176126 0.820805 0.004961 O\n0.495039 0.823874 0.320805 O\n0.004961 0.176126 0.820805 O\n0.504961 0.323874 0.179195 O\n0.943143 0.222127 0.438753 O\n0.438753 0.943143 0.222127 O\n0.222127 0.438753 0.943143 O\n0.277873 0.561247 0.443143 O\n0.938753 0.556857 0.777873 O\n0.777873 0.938753 0.556857 O\n0.061247 0.056857 0.722127 O\n0.561247 0.443143 0.277873 O\n0.722127 0.061247 0.056857 O\n0.443143 0.277873 0.561247 O\n0.056857 0.722127 0.061247 O\n0.556857 0.777873 0.938753 O\n0.056857 0.777873 0.561247 O\n0.561247 0.056857 0.777873 O\n0.777873 0.561247 0.056857 O\n0.722127 0.438753 0.556857 O\n0.061247 0.443143 0.222127 O\n0.222127 0.061247 0.443143 O\n0.938753 0.943143 0.277873 O\n0.438753 0.556857 0.722127 O\n0.277873 0.938753 0.943143 O\n0.556857 0.722127 0.438753 O\n0.943143 0.277873 0.938753 O\n0.443143 0.222127 0.061247 O\n0.011587 0.157004 0.303520 O\n0.303520 0.011587 0.157004 O\n0.157004 0.303520 0.011587 O\n0.342996 0.696480 0.511587 O\n0.803520 0.488413 0.842996 O\n0.842996 0.803520 0.488413 O\n0.196480 0.988413 0.657004 O\n0.696480 0.511587 0.342996 O\n0.657004 0.196480 0.988413 O\n0.511587 0.342996 0.696480 O\n0.988413 0.657004 0.196480 O\n0.488413 0.842996 0.803520 O\n0.988413 0.842996 0.696480 O\n0.696480 0.988413 0.842996 O\n0.842996 0.696480 0.988413 O\n0.657004 0.303520 0.488413 O\n0.196480 0.511587 0.157004 O\n0.157004 0.196480 0.511587 O\n0.803520 0.011587 0.342996 O\n0.303520 0.488413 0.657004 O\n0.342996 0.803520 0.011587 O\n0.488413 0.657004 0.303520 O\n0.011587 0.342996 0.803520 O\n0.511587 0.157004 0.196480 O\n0.861091 0.240494 0.296212 O\n0.296212 0.861091 0.240494 O\n0.240494 0.296212 0.861091 O\n0.259506 0.703788 0.361091 O\n0.796212 0.638909 0.759506 O\n0.759506 0.796212 0.638909 O\n0.203788 0.138909 0.740494 O\n0.703788 0.361091 0.259506 O\n0.740494 0.203788 0.138909 O\n0.361091 0.259506 0.703788 O\n0.138909 0.740494 0.203788 O\n0.638909 0.759506 0.796212 O\n0.138909 0.759506 0.703788 O\n0.703788 0.138909 0.759506 O\n0.759506 0.703788 0.138909 O\n0.740494 0.296212 0.638909 O\n0.203788 0.361091 0.240494 O\n0.240494 0.203788 0.361091 O\n0.796212 0.861091 0.259506 O\n0.296212 0.638909 0.740494 O\n0.259506 0.796212 0.861091 O\n0.638909 0.740494 0.296212 O\n0.861091 0.259506 0.796212 O\n0.361091 0.240494 0.203788 O\n0.978230 0.484392 0.361352 O\n0.361352 0.978230 0.484392 O\n0.484392 0.361352 0.978230 O\n0.015608 0.638648 0.478230 O\n0.861352 0.521770 0.515608 O\n0.515608 0.861352 0.521770 O\n0.138648 0.021770 0.984392 O\n0.638648 0.478230 0.015608 O\n0.984392 0.138648 0.021770 O\n0.478230 0.015608 0.638648 O\n0.021770 0.984392 0.138648 O\n0.521770 0.515608 0.861352 O\n0.021770 0.515608 0.638648 O\n0.638648 0.021770 0.515608 O\n0.515608 0.638648 0.021770 O\n0.984392 0.361352 0.521770 O\n0.138648 0.478230 0.484392 O\n0.484392 0.138648 0.478230 O\n0.861352 0.978230 0.015608 O\n0.361352 0.521770 0.984392 O\n0.015608 0.861352 0.978230 O\n0.521770 0.984392 0.361352 O\n0.978230 0.015608 0.861352 O\n0.478230 0.484392 0.138648 O\n0.899903 0.420678 0.228121 O\n0.228121 0.899903 0.420678 O\n0.420678 0.228121 0.899903 O\n0.079322 0.771879 0.399903 O\n0.728121 0.600097 0.579322 O\n0.579322 0.728121 0.600097 O\n0.271879 0.100097 0.920678 O\n0.771879 0.399903 0.079322 O\n0.920678 0.271879 0.100097 O\n0.399903 0.079322 0.771879 O\n0.100097 0.920678 0.271879 O\n0.600097 0.579322 0.728121 O\n0.100097 0.579322 0.771879 O\n0.771879 0.100097 0.579322 O\n0.579322 0.771879 0.100097 O\n0.920678 0.228121 0.600097 O\n0.271879 0.399903 0.420678 O\n0.420678 0.271879 0.399903 O\n0.728121 0.899903 0.079322 O\n0.228121 0.600097 0.920678 O\n0.079322 0.728121 0.899903 O\n0.600097 0.920678 0.228121 O\n0.899903 0.079322 0.728121 O\n0.399903 0.420678 0.271879 O\n0.953849 0.229481 0.332247 P\n0.332247 0.953849 0.229481 P\n0.229481 0.332247 0.953849 P\n0.270519 0.667753 0.453849 P\n0.832247 0.546151 0.770519 P\n0.770519 0.832247 0.546151 P\n0.167753 0.046151 0.729481 P\n0.667753 0.453849 0.270519 P\n0.729481 0.167753 0.046151 P\n0.453849 0.270519 0.667753 P\n0.046151 0.729481 0.167753 P\n0.546151 0.770519 0.832247 P\n0.046151 0.770519 0.667753 P\n0.667753 0.046151 0.770519 P\n0.770519 0.667753 0.046151 P\n0.729481 0.332247 0.546151 P\n0.167753 0.453849 0.229481 P\n0.229481 0.167753 0.453849 P\n0.832247 0.953849 0.270519 P\n0.332247 0.546151 0.729481 P\n0.270519 0.832247 0.953849 P\n0.546151 0.729481 0.332247 P\n0.953849 0.270519 0.832247 P\n0.453849 0.229481 0.167753 P\n0.980702 0.420478 0.285713 P\n0.285713 0.980702 0.420478 P\n0.420478 0.285713 0.980702 P\n0.079522 0.714287 0.480702 P\n0.785713 0.519298 0.579522 P\n0.579522 0.785713 0.519298 P\n0.214287 0.019298 0.920478 P\n0.714287 0.480702 0.079522 P\n0.920478 0.214287 0.019298 P\n0.480702 0.079522 0.714287 P\n0.019298 0.920478 0.214287 P\n0.519298 0.579522 0.785713 P\n0.019298 0.579522 0.714287 P\n0.714287 0.019298 0.579522 P\n0.579522 0.714287 0.019298 P\n0.920478 0.285713 0.519298 P\n0.214287 0.480702 0.420478 P\n0.420478 0.214287 0.480702 P\n0.785713 0.980702 0.079522 P\n0.285713 0.519298 0.920478 P\n0.079522 0.785713 0.980702 P\n0.519298 0.920478 0.285713 P\n0.980702 0.079522 0.785713 P\n0.480702 0.420478 0.214287 P\n0.814575 0.314575 0.185425 In\n0.185425 0.814575 0.314575 In\n0.314575 0.185425 0.814575 In\n0.685425 0.685425 0.685425 In\n0.185425 0.685425 0.814575 In\n0.814575 0.185425 0.685425 In\n0.685425 0.814575 0.185425 In\n0.314575 0.314575 0.314575 In\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.159088 0.159088 0.159088 Cs\n0.340912 0.840912 0.659088 Cs\n0.659088 0.340912 0.840912 Cs\n0.840912 0.659088 0.340912 Cs\n0.840912 0.840912 0.840912 Cs\n0.659088 0.159088 0.340912 Cs\n0.340912 0.659088 0.159088 Cs\n0.159088 0.340912 0.659088 Cs\n0.000000 0.500000 0.000000 Cs\n0.000000 0.000000 0.500000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n",
"nsites": 216,
"nelements": 4,
"elements": [
"O",
"P",
"In",
"Cs"
],
"chemical_system": "Cs-In-O-P",
"density": 3.2029753942522228,
"density_atomic": 0.06160235544100116,
"volume": 3506.359431448545,
"volume_molar": 9.7758287274707,
"formula_full": "Cs12 In12 P48 O144",
"formula_reduced": "CsIn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -1576.14421453,
"energy_per_atom": -7.296963956157407,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1477.21621453,
"band_gap": 4.452999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.416000Z",
"spacegroup": 205
},
{
"id": "mp-1197526",
"created_at": "2022-09-04T14:40:27.309264Z",
"structure_string": "Cs12 V12 P48 O144\n1.0\n14.821068 -0.000000 0.000000\n0.000000 14.821068 0.000000\n0.000000 0.000000 14.821068\nCs V P O\n12 12 48 144\ndirect\n0.000000 -0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 -0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.156911 0.156911 0.156911 Cs\n0.843089 0.656911 0.343089 Cs\n0.343089 0.843089 0.656911 Cs\n0.656911 0.343089 0.843089 Cs\n0.843089 0.843089 0.843089 Cs\n0.156911 0.343089 0.656911 Cs\n0.656911 0.156911 0.343089 Cs\n0.343089 0.656911 0.156911 Cs\n0.000000 -0.000000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 -0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.189593 0.810407 0.310407 V\n0.810407 0.310407 0.189593 V\n0.310407 0.189593 0.810407 V\n0.689593 0.689593 0.689593 V\n0.810407 0.189593 0.689593 V\n0.189593 0.689593 0.810407 V\n0.689593 0.810407 0.189593 V\n0.310407 0.310407 0.310407 V\n0.022419 0.915446 0.212459 P\n0.977581 0.415446 0.287541 P\n0.477581 0.084554 0.712459 P\n0.522419 0.584554 0.787541 P\n0.212459 0.022419 0.915446 P\n0.287541 0.977581 0.415446 P\n0.712459 0.477581 0.084554 P\n0.787541 0.522419 0.584554 P\n0.915446 0.212459 0.022419 P\n0.415446 0.287541 0.977581 P\n0.084554 0.712459 0.477581 P\n0.584554 0.787541 0.522419 P\n0.977581 0.084554 0.787541 P\n0.022419 0.584554 0.712459 P\n0.522419 0.915446 0.287541 P\n0.477581 0.415446 0.212459 P\n0.787541 0.977581 0.084554 P\n0.712459 0.022419 0.584554 P\n0.287541 0.522419 0.915446 P\n0.212459 0.477581 0.415446 P\n0.084554 0.787541 0.977581 P\n0.584554 0.712459 0.022419 P\n0.915446 0.287541 0.522419 P\n0.415446 0.212459 0.477581 P\n0.049626 0.722090 0.165760 P\n0.950374 0.222090 0.334240 P\n0.450374 0.277910 0.665760 P\n0.549626 0.777910 0.834240 P\n0.165760 0.049626 0.722090 P\n0.334240 0.950374 0.222090 P\n0.665760 0.450374 0.277910 P\n0.834240 0.549626 0.777910 P\n0.722090 0.165760 0.049626 P\n0.222090 0.334240 0.950374 P\n0.277910 0.665760 0.450374 P\n0.777910 0.834240 0.549626 P\n0.950374 0.277910 0.834240 P\n0.049626 0.777910 0.665760 P\n0.549626 0.722090 0.334240 P\n0.450374 0.222090 0.165760 P\n0.834240 0.950374 0.277910 P\n0.665760 0.049626 0.777910 P\n0.334240 0.549626 0.722090 P\n0.165760 0.450374 0.222090 P\n0.277910 0.834240 0.950374 P\n0.777910 0.665760 0.049626 P\n0.722090 0.334240 0.549626 P\n0.222090 0.165760 0.450374 P\n0.994574 0.816438 0.178882 O\n0.005426 0.316438 0.321118 O\n0.505426 0.183562 0.678882 O\n0.494574 0.683562 0.821118 O\n0.178882 0.994574 0.816438 O\n0.321118 0.005426 0.316438 O\n0.678882 0.505426 0.183562 O\n0.821118 0.494574 0.683562 O\n0.816438 0.178882 0.994574 O\n0.316438 0.321118 0.005426 O\n0.183562 0.678882 0.505426 O\n0.683562 0.821118 0.494574 O\n0.005426 0.183562 0.821118 O\n0.994574 0.683562 0.678882 O\n0.494574 0.816438 0.321118 O\n0.505426 0.316438 0.178882 O\n0.821118 0.005426 0.183562 O\n0.678882 0.994574 0.683562 O\n0.321118 0.494574 0.816438 O\n0.178882 0.505426 0.316438 O\n0.183562 0.821118 0.005426 O\n0.683562 0.678882 0.994574 O\n0.816438 0.321118 0.494574 O\n0.316438 0.178882 0.505426 O\n0.943432 0.937974 0.282171 O\n0.056568 0.437974 0.217829 O\n0.556568 0.062026 0.782171 O\n0.443432 0.562026 0.717829 O\n0.282171 0.943432 0.937974 O\n0.217829 0.056568 0.437974 O\n0.782171 0.556568 0.062026 O\n0.717829 0.443432 0.562026 O\n0.937974 0.282171 0.943432 O\n0.437974 0.217829 0.056568 O\n0.062026 0.782171 0.556568 O\n0.562026 0.717829 0.443432 O\n0.056568 0.062026 0.717829 O\n0.943432 0.562026 0.782171 O\n0.443432 0.937974 0.217829 O\n0.556568 0.437974 0.282171 O\n0.717829 0.056568 0.062026 O\n0.782171 0.943432 0.562026 O\n0.217829 0.443432 0.937974 O\n0.282171 0.556568 0.437974 O\n0.062026 0.717829 0.056568 O\n0.562026 0.782171 0.943432 O\n0.937974 0.217829 0.443432 O\n0.437974 0.282171 0.556568 O\n0.020691 0.980158 0.134708 O\n0.979309 0.480158 0.365292 O\n0.479309 0.019842 0.634708 O\n0.520691 0.519842 0.865292 O\n0.134708 0.020691 0.980158 O\n0.365292 0.979309 0.480158 O\n0.634708 0.479309 0.019842 O\n0.865292 0.520691 0.519842 O\n0.980158 0.134708 0.020691 O\n0.480158 0.365292 0.979309 O\n0.019842 0.634708 0.479309 O\n0.519842 0.865292 0.520691 O\n0.979309 0.019842 0.865292 O\n0.020691 0.519842 0.634708 O\n0.520691 0.980158 0.365292 O\n0.479309 0.480158 0.134708 O\n0.865292 0.979309 0.019842 O\n0.634708 0.020691 0.519842 O\n0.365292 0.520691 0.980158 O\n0.134708 0.479309 0.480158 O\n0.019842 0.865292 0.979309 O\n0.519842 0.634708 0.020691 O\n0.980158 0.365292 0.520691 O\n0.480158 0.134708 0.479309 O\n0.108783 0.913189 0.266501 O\n0.891217 0.413189 0.233499 O\n0.391217 0.086811 0.766501 O\n0.608783 0.586811 0.733499 O\n0.266501 0.108783 0.913189 O\n0.233499 0.891217 0.413189 O\n0.766501 0.391217 0.086811 O\n0.733499 0.608783 0.586811 O\n0.913189 0.266501 0.108783 O\n0.413189 0.233499 0.891217 O\n0.086811 0.766501 0.391217 O\n0.586811 0.733499 0.608783 O\n0.891217 0.086811 0.733499 O\n0.108783 0.586811 0.766501 O\n0.608783 0.913189 0.233499 O\n0.391217 0.413189 0.266501 O\n0.733499 0.891217 0.086811 O\n0.766501 0.108783 0.586811 O\n0.233499 0.608783 0.913189 O\n0.266501 0.391217 0.413189 O\n0.086811 0.733499 0.891217 O\n0.586811 0.766501 0.108783 O\n0.913189 0.233499 0.608783 O\n0.413189 0.266501 0.391217 O\n0.143358 0.735659 0.205920 O\n0.856642 0.235659 0.294080 O\n0.356642 0.264341 0.705920 O\n0.643358 0.764341 0.794080 O\n0.205920 0.143358 0.735659 O\n0.294080 0.856642 0.235659 O\n0.705920 0.356642 0.264341 O\n0.794080 0.643358 0.764341 O\n0.735659 0.205920 0.143358 O\n0.235659 0.294080 0.856642 O\n0.264341 0.705920 0.356642 O\n0.764341 0.794080 0.643358 O\n0.856642 0.264341 0.794080 O\n0.143358 0.764341 0.705920 O\n0.643358 0.735659 0.294080 O\n0.356642 0.235659 0.205920 O\n0.794080 0.856642 0.264341 O\n0.705920 0.143358 0.764341 O\n0.294080 0.643358 0.735659 O\n0.205920 0.356642 0.235659 O\n0.264341 0.794080 0.856642 O\n0.764341 0.705920 0.143358 O\n0.735659 0.294080 0.643358 O\n0.235659 0.205920 0.356642 O\n0.992737 0.645217 0.192637 O\n0.007263 0.145217 0.307363 O\n0.507263 0.354783 0.692637 O\n0.492737 0.854783 0.807363 O\n0.192637 0.992737 0.645217 O\n0.307363 0.007263 0.145217 O\n0.692637 0.507263 0.354783 O\n0.807363 0.492737 0.854783 O\n0.645217 0.192637 0.992737 O\n0.145217 0.307363 0.007263 O\n0.354783 0.692637 0.507263 O\n0.854783 0.807363 0.492737 O\n0.007263 0.354783 0.807363 O\n0.992737 0.854783 0.692637 O\n0.492737 0.645217 0.307363 O\n0.507263 0.145217 0.192637 O\n0.807363 0.007263 0.354783 O\n0.692637 0.992737 0.854783 O\n0.307363 0.492737 0.645217 O\n0.192637 0.507263 0.145217 O\n0.354783 0.807363 0.007263 O\n0.854783 0.692637 0.992737 O\n0.645217 0.307363 0.492737 O\n0.145217 0.192637 0.507263 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Cs",
"V",
"P",
"O"
],
"chemical_system": "Cs-O-P-V",
"density": 3.0586616460558824,
"density_atomic": 0.06634607748682642,
"volume": 3255.6559209229613,
"volume_molar": 9.076860287928474,
"formula_full": "Cs12 V12 P48 O144",
"formula_reduced": "CsV(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -1661.98153858,
"energy_per_atom": -7.6943589749074075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1542.65353858,
"band_gap": 0.0170000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999984,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.846000Z",
"spacegroup": 205
},
{
"id": "mp-1200270",
"created_at": "2022-09-04T14:42:23.954399Z",
"structure_string": "Co6 H120 C24 S6 O60\n1.0\n7.994923 4.615871 9.870334\n-7.994923 4.615871 9.870334\n-0.000000 -9.231742 9.870334\nCo H C S O\n6 120 24 6 60\ndirect\n0.422308 0.077698 0.750040 Co\n0.077698 0.750040 0.422308 Co\n0.750040 0.422308 0.077698 Co\n0.922308 0.250040 0.577698 Co\n0.250040 0.577698 0.922308 Co\n0.577698 0.922308 0.250040 Co\n0.589989 0.081943 0.818066 H\n0.081943 0.818066 0.589989 H\n0.818066 0.589989 0.081943 H\n0.089989 0.318066 0.581943 H\n0.318066 0.581943 0.089989 H\n0.581943 0.089989 0.318066 H\n0.409695 0.918177 0.181774 H\n0.918177 0.181774 0.409695 H\n0.181774 0.409695 0.918177 H\n0.909695 0.681774 0.418177 H\n0.681774 0.418177 0.909695 H\n0.418177 0.909695 0.681774 H\n0.582986 0.136541 0.577326 H\n0.136541 0.577326 0.582986 H\n0.577326 0.582986 0.136541 H\n0.082986 0.077326 0.636541 H\n0.077326 0.636541 0.082986 H\n0.636541 0.082986 0.077326 H\n0.417002 0.863464 0.422709 H\n0.863464 0.422709 0.417002 H\n0.422709 0.417002 0.863464 H\n0.917002 0.922709 0.363464 H\n0.922709 0.363464 0.917002 H\n0.363464 0.917002 0.922709 H\n0.586315 0.930558 0.958811 H\n0.930558 0.958811 0.586315 H\n0.958811 0.586315 0.930558 H\n0.086315 0.458811 0.430558 H\n0.458811 0.430558 0.086315 H\n0.430558 0.086315 0.458811 H\n0.413540 0.069618 0.041053 H\n0.069618 0.041053 0.413540 H\n0.041053 0.413540 0.069618 H\n0.913540 0.541053 0.569618 H\n0.541053 0.569618 0.913540 H\n0.569618 0.913540 0.541053 H\n0.686399 0.898957 0.843195 H\n0.898957 0.843195 0.686399 H\n0.843195 0.686399 0.898957 H\n0.186398 0.343195 0.398957 H\n0.343195 0.398957 0.186398 H\n0.398957 0.186398 0.343195 H\n0.313444 0.101224 0.156686 H\n0.101224 0.156686 0.313444 H\n0.156686 0.313444 0.101224 H\n0.813444 0.656686 0.601224 H\n0.656686 0.601224 0.813444 H\n0.601224 0.813444 0.656686 H\n0.559072 0.867849 0.874236 H\n0.867849 0.874236 0.559072 H\n0.874236 0.559072 0.867849 H\n0.059072 0.374236 0.367849 H\n0.374236 0.367849 0.059072 H\n0.367849 0.059072 0.374236 H\n0.440855 0.132139 0.125740 H\n0.132139 0.125740 0.440855 H\n0.125740 0.440855 0.132139 H\n0.940855 0.625740 0.632139 H\n0.625740 0.632139 0.940855 H\n0.632139 0.940855 0.625740 H\n0.392091 0.302971 0.609346 H\n0.302971 0.609346 0.392091 H\n0.609346 0.392091 0.302971 H\n0.892091 0.109346 0.802971 H\n0.109346 0.802971 0.892091 H\n0.802971 0.892091 0.109346 H\n0.607910 0.697040 0.390654 H\n0.697040 0.390654 0.607910 H\n0.390654 0.607910 0.697040 H\n0.107910 0.890654 0.197040 H\n0.890654 0.197040 0.107910 H\n0.197040 0.107910 0.890654 H\n0.470207 0.276953 0.482784 H\n0.276953 0.482784 0.470207 H\n0.482784 0.470207 0.276953 H\n0.970207 0.982784 0.776953 H\n0.982784 0.776953 0.970207 H\n0.776953 0.970207 0.982784 H\n0.529795 0.723047 0.517208 H\n0.723047 0.517208 0.529795 H\n0.517208 0.529795 0.723047 H\n0.029795 0.017208 0.223047 H\n0.017208 0.223047 0.029795 H\n0.223047 0.029795 0.017208 H\n0.525624 0.321542 0.562446 H\n0.321542 0.562446 0.525624 H\n0.562446 0.525624 0.321542 H\n0.025624 0.062446 0.821542 H\n0.062446 0.821542 0.025624 H\n0.821542 0.025624 0.062446 H\n0.474370 0.678460 0.437544 H\n0.678460 0.437544 0.474370 H\n0.437544 0.474370 0.678460 H\n0.974370 0.937544 0.178460 H\n0.937544 0.178460 0.974370 H\n0.178460 0.974370 0.937544 H\n0.415388 0.236939 0.839413 H\n0.236939 0.839413 0.415388 H\n0.839413 0.415388 0.236939 H\n0.915388 0.339413 0.736939 H\n0.339413 0.736939 0.915388 H\n0.736939 0.915388 0.339413 H\n0.584485 0.763385 0.160773 H\n0.763385 0.160773 0.584485 H\n0.160773 0.584485 0.763385 H\n0.084485 0.660773 0.263385 H\n0.660773 0.263385 0.084485 H\n0.263385 0.084485 0.660773 H\n0.296967 0.258086 0.821015 H\n0.258086 0.821015 0.296967 H\n0.821015 0.296967 0.258086 H\n0.796967 0.321015 0.758086 H\n0.321015 0.758086 0.796967 H\n0.758086 0.796967 0.321015 H\n0.702932 0.742209 0.179212 H\n0.742209 0.179212 0.702932 H\n0.179212 0.702932 0.742209 H\n0.202932 0.679212 0.242209 H\n0.679212 0.242209 0.202932 H\n0.242209 0.202932 0.679212 H\n0.600346 0.925698 0.875830 C\n0.925698 0.875830 0.600346 C\n0.875830 0.600346 0.925698 C\n0.100346 0.375830 0.425698 C\n0.375830 0.425698 0.100346 C\n0.425698 0.100346 0.375830 C\n0.399497 0.074389 0.124078 C\n0.074389 0.124078 0.399497 C\n0.124078 0.399497 0.074389 C\n0.899497 0.624078 0.574389 C\n0.624078 0.574389 0.899497 C\n0.574389 0.899497 0.624078 C\n0.472666 0.272747 0.564464 C\n0.272747 0.564464 0.472666 C\n0.564464 0.472666 0.272747 C\n0.972666 0.064464 0.772747 C\n0.064464 0.772747 0.972666 C\n0.772747 0.972666 0.064464 C\n0.527325 0.727254 0.435533 C\n0.727254 0.435533 0.527325 C\n0.435533 0.527325 0.727254 C\n0.027325 0.935533 0.227254 C\n0.935533 0.227254 0.027325 C\n0.227254 0.027325 0.935533 C\n0.109388 0.390612 0.749992 S\n0.390612 0.749992 0.109388 S\n0.749992 0.109388 0.390612 S\n0.609388 0.249992 0.890612 S\n0.249992 0.890612 0.609388 S\n0.890612 0.609388 0.249992 S\n0.559099 0.026788 0.811077 O\n0.026788 0.811077 0.559099 O\n0.811077 0.559099 0.026788 O\n0.059099 0.311077 0.526788 O\n0.311077 0.526788 0.059099 O\n0.526788 0.059099 0.311077 O\n0.440698 0.973242 0.188791 O\n0.973242 0.188791 0.440698 O\n0.188791 0.440698 0.973242 O\n0.940698 0.688791 0.473242 O\n0.688791 0.473242 0.940698 O\n0.473242 0.940698 0.688791 O\n0.509606 0.164585 0.617728 O\n0.164585 0.617728 0.509606 O\n0.617728 0.509606 0.164585 O\n0.009607 0.117728 0.664585 O\n0.117728 0.664585 0.009607 O\n0.664585 0.009607 0.117728 O\n0.490385 0.835418 0.382287 O\n0.835418 0.382287 0.490385 O\n0.382287 0.490385 0.835418 O\n0.990385 0.882287 0.335418 O\n0.882287 0.335418 0.990385 O\n0.335418 0.990385 0.882287 O\n0.168319 0.340735 0.837311 O\n0.340735 0.837311 0.168319 O\n0.837311 0.168319 0.340735 O\n0.668319 0.337311 0.840735 O\n0.337311 0.840735 0.668319 O\n0.840735 0.668319 0.337311 O\n0.831651 0.659219 0.162666 O\n0.659219 0.162666 0.831651 O\n0.162666 0.831651 0.659219 O\n0.331651 0.662666 0.159219 O\n0.662666 0.159219 0.331651 O\n0.159219 0.331651 0.662666 O\n0.115844 0.504769 0.708321 O\n0.504769 0.708321 0.115844 O\n0.708321 0.115844 0.504769 O\n0.615844 0.208321 0.004769 O\n0.208321 0.004769 0.615844 O\n0.004769 0.615844 0.208321 O\n0.884244 0.495228 0.291672 O\n0.495228 0.291672 0.884244 O\n0.291672 0.884244 0.495228 O\n0.384244 0.791672 0.995228 O\n0.791672 0.995228 0.384244 O\n0.995228 0.384244 0.791672 O\n0.367794 0.207855 0.818431 O\n0.207855 0.818431 0.367794 O\n0.818431 0.367794 0.207855 O\n0.867794 0.318431 0.707855 O\n0.318431 0.707855 0.867794 O\n0.707855 0.867794 0.318431 O\n0.632117 0.792454 0.181713 O\n0.792454 0.181713 0.632117 O\n0.181713 0.632117 0.792454 O\n0.132117 0.681713 0.292454 O\n0.681713 0.292454 0.132117 O\n0.292454 0.132117 0.681713 O\n",
"nsites": 216,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Co-H-O-S",
"density": 1.4551365196762904,
"density_atomic": 0.09883316503169372,
"volume": 2185.5011921426712,
"volume_molar": 6.093238801032857,
"formula_full": "Co6 H120 C24 S6 O60",
"formula_reduced": "CoH20C4SO10",
"formula_anonymous": "ABC4D10E20",
"energy": -1188.19735372,
"energy_per_atom": -5.500913674629629,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1137.14935372,
"band_gap": 2.5478,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.305000Z",
"spacegroup": 167
},
{
"id": "mp-1195594",
"created_at": "2022-09-04T14:42:26.064798Z",
"structure_string": "Ba64 Sn32 S120\n1.0\n0.000000 8.669573 0.000000\n0.000000 0.000000 25.747455\n29.130995 0.000000 0.000000\nBa Sn S\n64 32 120\ndirect\n0.066602 0.728266 0.479747 Ba\n0.933398 0.228266 0.520253 Ba\n0.066602 0.228266 0.020253 Ba\n0.933398 0.728266 0.979747 Ba\n0.945664 0.999455 0.130741 Ba\n0.054336 0.499455 0.869259 Ba\n0.945664 0.499455 0.369259 Ba\n0.054336 0.999455 0.630741 Ba\n0.793782 0.818603 0.118168 Ba\n0.206218 0.318603 0.881832 Ba\n0.793782 0.318603 0.381832 Ba\n0.206218 0.818603 0.618168 Ba\n0.554040 0.898260 0.480854 Ba\n0.445960 0.398260 0.519146 Ba\n0.554040 0.398260 0.019146 Ba\n0.445960 0.898260 0.980854 Ba\n0.084765 0.549730 0.225916 Ba\n0.915235 0.049730 0.774084 Ba\n0.084765 0.049730 0.274084 Ba\n0.915235 0.549730 0.725916 Ba\n0.949713 0.717713 0.252926 Ba\n0.050287 0.217713 0.747074 Ba\n0.949713 0.217713 0.247074 Ba\n0.050287 0.717713 0.752926 Ba\n0.422802 0.632225 0.125114 Ba\n0.577198 0.132225 0.874886 Ba\n0.422802 0.132225 0.374886 Ba\n0.577198 0.632225 0.625114 Ba\n0.909740 0.846000 0.368266 Ba\n0.090260 0.346000 0.631734 Ba\n0.909740 0.346000 0.131734 Ba\n0.090260 0.846000 0.868266 Ba\n0.448283 0.915866 0.257129 Ba\n0.551717 0.415866 0.742871 Ba\n0.448283 0.415866 0.242871 Ba\n0.551717 0.915866 0.757129 Ba\n0.291331 0.818140 0.127084 Ba\n0.708669 0.318140 0.872916 Ba\n0.291331 0.318140 0.372916 Ba\n0.708669 0.818140 0.627084 Ba\n0.564963 0.084673 0.223205 Ba\n0.435037 0.584673 0.776795 Ba\n0.564963 0.584673 0.276795 Ba\n0.435037 0.084673 0.723205 Ba\n0.395661 0.785641 0.362793 Ba\n0.604339 0.285641 0.637207 Ba\n0.395661 0.285641 0.137207 Ba\n0.604339 0.785641 0.862793 Ba\n0.354093 0.577635 0.476620 Ba\n0.645907 0.077635 0.523380 Ba\n0.354093 0.077635 0.023380 Ba\n0.645907 0.577635 0.976620 Ba\n0.746492 0.664594 0.393260 Ba\n0.253508 0.164594 0.606740 Ba\n0.746492 0.164594 0.106740 Ba\n0.253508 0.664594 0.893260 Ba\n0.153069 0.040059 0.486193 Ba\n0.846931 0.540059 0.513807 Ba\n0.153069 0.540059 0.013807 Ba\n0.846931 0.040059 0.986193 Ba\n0.752045 0.003296 0.361487 Ba\n0.247955 0.503296 0.638513 Ba\n0.752045 0.503296 0.138513 Ba\n0.247955 0.003296 0.861487 Ba\n0.428070 0.978106 0.125575 Sn\n0.571930 0.478106 0.874425 Sn\n0.428070 0.478106 0.374425 Sn\n0.571930 0.978106 0.625575 Sn\n0.567441 0.734920 0.493546 Sn\n0.432559 0.234920 0.506454 Sn\n0.567441 0.234920 0.006454 Sn\n0.432559 0.734920 0.993546 Sn\n0.920494 0.902177 0.242798 Sn\n0.079506 0.402177 0.757202 Sn\n0.920494 0.402177 0.257202 Sn\n0.079506 0.902177 0.742798 Sn\n0.432099 0.730218 0.237701 Sn\n0.567901 0.230218 0.762299 Sn\n0.432099 0.230218 0.262299 Sn\n0.567901 0.730218 0.737701 Sn\n0.912185 0.650074 0.122412 Sn\n0.087815 0.150074 0.877588 Sn\n0.912185 0.150074 0.377588 Sn\n0.087815 0.650074 0.622412 Sn\n0.060456 0.887511 0.495841 Sn\n0.939544 0.387511 0.504159 Sn\n0.060456 0.387511 0.004159 Sn\n0.939544 0.887511 0.995841 Sn\n0.164359 0.637393 0.357223 Sn\n0.835641 0.137393 0.642777 Sn\n0.164359 0.137393 0.142777 Sn\n0.835641 0.637393 0.857223 Sn\n0.328388 0.967774 0.380641 Sn\n0.671612 0.467774 0.619359 Sn\n0.328388 0.467774 0.119359 Sn\n0.671612 0.967774 0.880641 Sn\n0.285960 0.010638 0.191209 S\n0.714040 0.510638 0.808791 S\n0.285960 0.510638 0.308791 S\n0.714040 0.010638 0.691209 S\n0.603416 0.049673 0.106040 S\n0.396584 0.549673 0.893960 S\n0.603416 0.549673 0.393960 S\n0.396584 0.049673 0.606040 S\n0.257862 0.963172 0.062486 S\n0.742138 0.463172 0.937514 S\n0.257862 0.463172 0.437514 S\n0.742138 0.963172 0.562486 S\n0.550917 0.900442 0.153127 S\n0.449083 0.400442 0.846873 S\n0.550917 0.400442 0.346873 S\n0.449083 0.900442 0.653127 S\n0.710250 0.782925 0.434966 S\n0.289750 0.282925 0.565034 S\n0.710250 0.282925 0.065034 S\n0.289750 0.782925 0.934966 S\n0.468001 0.799416 0.544247 S\n0.531999 0.299416 0.455753 S\n0.468001 0.299416 0.955753 S\n0.531999 0.799416 0.044247 S\n0.396417 0.692367 0.438599 S\n0.603583 0.192367 0.561401 S\n0.396417 0.192367 0.061401 S\n0.603583 0.692367 0.938599 S\n0.762290 0.829895 0.264077 S\n0.237710 0.329895 0.735923 S\n0.762290 0.329895 0.235923 S\n0.237710 0.829895 0.764077 S\n0.091329 0.926373 0.306174 S\n0.908671 0.426373 0.693826 S\n0.091329 0.426373 0.193826 S\n0.908671 0.926373 0.806174 S\n0.037382 0.889912 0.168854 S\n0.962618 0.389912 0.831146 S\n0.037382 0.389912 0.331146 S\n0.962618 0.889912 0.668854 S\n0.775757 0.983670 0.241600 S\n0.224243 0.483670 0.758400 S\n0.775757 0.483670 0.258400 S\n0.224243 0.983670 0.741600 S\n0.267043 0.801923 0.256512 S\n0.732957 0.301923 0.743488 S\n0.267043 0.301923 0.243488 S\n0.732957 0.801923 0.756512 S\n0.280146 0.651347 0.233147 S\n0.719854 0.151347 0.766853 S\n0.280146 0.151347 0.266853 S\n0.719854 0.651347 0.733147 S\n0.549226 0.741109 0.163899 S\n0.450774 0.241109 0.836101 S\n0.549226 0.241109 0.336101 S\n0.450774 0.741109 0.663899 S\n0.605027 0.708730 0.301018 S\n0.394973 0.208730 0.698982 S\n0.605027 0.208730 0.198982 S\n0.394973 0.708730 0.801018 S\n0.743051 0.660307 0.057886 S\n0.256949 0.160307 0.942114 S\n0.743051 0.160307 0.442114 S\n0.256949 0.660307 0.557886 S\n0.771111 0.617048 0.188713 S\n0.228889 0.117048 0.811287 S\n0.771111 0.117048 0.311287 S\n0.228889 0.617048 0.688713 S\n0.041014 0.728721 0.144713 S\n0.958986 0.228721 0.855287 S\n0.041014 0.228721 0.355287 S\n0.958986 0.728721 0.644713 S\n0.079513 0.574092 0.114719 S\n0.920487 0.074092 0.885281 S\n0.079513 0.074092 0.385281 S\n0.920487 0.574092 0.614719 S\n0.896019 0.943955 0.450251 S\n0.103981 0.443955 0.549749 S\n0.896019 0.443955 0.049749 S\n0.103981 0.943955 0.950251 S\n0.940935 0.821386 0.542084 S\n0.059065 0.321386 0.457916 S\n0.940935 0.321386 0.957916 S\n0.059065 0.821386 0.042084 S\n0.206577 0.839789 0.438908 S\n0.793423 0.339789 0.561092 S\n0.206577 0.339789 0.061092 S\n0.793423 0.839789 0.938908 S\n0.234328 0.937920 0.542135 S\n0.765672 0.437920 0.457865 S\n0.234328 0.437920 0.957865 S\n0.765672 0.937920 0.042135 S\n0.048478 0.730766 0.363277 S\n0.951522 0.230766 0.636723 S\n0.048478 0.230766 0.136723 S\n0.951522 0.730766 0.863277 S\n0.927097 0.607392 0.311236 S\n0.072903 0.107392 0.688764 S\n0.927097 0.107392 0.188764 S\n0.072903 0.607392 0.811236 S\n0.028408 0.603180 0.435537 S\n0.971592 0.103180 0.564463 S\n0.028408 0.103180 0.064463 S\n0.971592 0.603180 0.935537 S\n0.550611 0.900125 0.365804 S\n0.449389 0.400125 0.634196 S\n0.550611 0.400125 0.134196 S\n0.449389 0.900125 0.865804 S\n0.426971 0.025083 0.314834 S\n0.573029 0.525083 0.685166 S\n0.426971 0.525083 0.185166 S\n0.573029 0.025083 0.814834 S\n0.491634 0.022984 0.440770 S\n0.508366 0.522984 0.559230 S\n0.491634 0.522984 0.059230 S\n0.508366 0.022984 0.940770 S\n0.735331 0.667422 0.521913 S\n0.264669 0.167422 0.478087 S\n0.735331 0.167422 0.978087 S\n0.264669 0.667422 0.021913 S\n",
"nsites": 216,
"nelements": 3,
"elements": [
"Ba",
"Sn",
"S"
],
"chemical_system": "Ba-S-Sn",
"density": 4.197041947808569,
"density_atomic": 0.0332174597073196,
"volume": 6502.60441054749,
"volume_molar": 18.1294440124601,
"formula_full": "Ba64 Sn32 S120",
"formula_reduced": "Ba8Sn4S15",
"formula_anonymous": "A4B8C15",
"energy": -1121.74392798,
"energy_per_atom": -5.193258925833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1061.38392798,
"band_gap": 2.0554,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014187,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.952000Z",
"spacegroup": 29
},
{
"id": "mp-1197459",
"created_at": "2022-09-04T14:41:47.206279Z",
"structure_string": "Ca24 Mg24 B48 O120\n1.0\n0.000000 0.000000 -5.532483\n0.000000 -11.198328 0.000000\n-36.534793 0.000000 0.000000\nCa Mg B O\n24 24 48 120\ndirect\n0.614975 0.126996 0.470368 Ca\n0.385025 0.373004 0.970368 Ca\n0.885025 0.626996 0.529632 Ca\n0.114975 0.873004 0.029632 Ca\n0.385025 0.873004 0.529632 Ca\n0.614975 0.626996 0.029632 Ca\n0.114975 0.373004 0.470368 Ca\n0.885025 0.126996 0.970368 Ca\n0.185331 0.881860 0.364077 Ca\n0.814669 0.618140 0.864077 Ca\n0.314669 0.381860 0.635923 Ca\n0.685331 0.118140 0.135923 Ca\n0.814669 0.118140 0.635923 Ca\n0.185331 0.381860 0.135923 Ca\n0.685331 0.618140 0.364077 Ca\n0.314669 0.881860 0.864077 Ca\n0.371871 0.119379 0.302493 Ca\n0.628129 0.380621 0.802493 Ca\n0.128129 0.619379 0.697507 Ca\n0.871871 0.880621 0.197507 Ca\n0.628129 0.880621 0.697507 Ca\n0.371871 0.619379 0.197507 Ca\n0.871871 0.380621 0.302493 Ca\n0.128129 0.119379 0.802493 Ca\n0.639417 0.871865 0.420799 Mg\n0.360583 0.628135 0.920799 Mg\n0.860583 0.371865 0.579201 Mg\n0.139417 0.128135 0.079201 Mg\n0.360583 0.128135 0.579201 Mg\n0.639417 0.371865 0.079201 Mg\n0.139417 0.628135 0.420799 Mg\n0.860583 0.871865 0.920799 Mg\n0.135253 0.128217 0.412094 Mg\n0.864747 0.371783 0.912094 Mg\n0.364747 0.628217 0.587906 Mg\n0.635253 0.871783 0.087906 Mg\n0.864747 0.871783 0.587906 Mg\n0.135253 0.628217 0.087906 Mg\n0.635253 0.371783 0.412094 Mg\n0.364747 0.128217 0.912094 Mg\n0.406673 0.869101 0.254358 Mg\n0.593327 0.630899 0.754358 Mg\n0.093327 0.369101 0.745642 Mg\n0.906673 0.130899 0.245642 Mg\n0.593327 0.130899 0.745642 Mg\n0.406673 0.369101 0.245642 Mg\n0.906673 0.630899 0.254358 Mg\n0.093327 0.869101 0.754358 Mg\n0.122561 0.875677 0.441759 B\n0.877439 0.624323 0.941759 B\n0.377439 0.375677 0.558241 B\n0.622561 0.124323 0.058241 B\n0.877439 0.124323 0.558241 B\n0.122561 0.375677 0.058241 B\n0.622561 0.624323 0.441759 B\n0.377439 0.875677 0.941759 B\n0.641984 0.115767 0.391542 B\n0.358016 0.384233 0.891542 B\n0.858016 0.615767 0.608458 B\n0.141984 0.884233 0.108458 B\n0.358016 0.884233 0.608458 B\n0.641984 0.615767 0.108458 B\n0.141984 0.384233 0.391542 B\n0.858016 0.115767 0.891542 B\n0.905938 0.883461 0.276285 B\n0.094062 0.616539 0.776285 B\n0.594062 0.383461 0.723715 B\n0.405938 0.116539 0.223715 B\n0.094062 0.116539 0.723715 B\n0.905938 0.383461 0.223715 B\n0.405938 0.616539 0.276285 B\n0.594062 0.883461 0.776285 B\n0.848482 0.880407 0.496226 B\n0.151518 0.619593 0.996226 B\n0.651518 0.380407 0.503774 B\n0.348482 0.119593 0.003774 B\n0.151518 0.119593 0.503774 B\n0.848482 0.380407 0.003774 B\n0.348482 0.619593 0.496226 B\n0.651518 0.880407 0.996226 B\n0.904140 0.123157 0.336581 B\n0.095860 0.376843 0.836581 B\n0.595860 0.623157 0.663419 B\n0.404140 0.876843 0.163419 B\n0.095860 0.876843 0.663419 B\n0.904140 0.623157 0.163419 B\n0.404140 0.376843 0.336581 B\n0.595860 0.123157 0.836581 B\n0.642872 0.877056 0.330400 B\n0.357128 0.622944 0.830400 B\n0.857128 0.377056 0.669600 B\n0.142872 0.122944 0.169600 B\n0.357128 0.122944 0.669600 B\n0.642872 0.377056 0.169600 B\n0.142872 0.622944 0.330400 B\n0.857128 0.877056 0.830400 B\n0.293635 0.801838 0.426990 O\n0.706365 0.698162 0.926990 O\n0.206365 0.301838 0.573010 O\n0.793635 0.198162 0.073010 O\n0.706365 0.198162 0.573010 O\n0.293635 0.301838 0.073010 O\n0.793635 0.698162 0.426990 O\n0.206365 0.801838 0.926990 O\n0.781620 0.195410 0.410726 O\n0.218380 0.304590 0.910726 O\n0.718380 0.695410 0.589274 O\n0.281620 0.804590 0.089274 O\n0.218380 0.804590 0.589274 O\n0.781620 0.695410 0.089274 O\n0.281620 0.304590 0.410726 O\n0.718380 0.195410 0.910726 O\n0.762105 0.804063 0.257706 O\n0.237895 0.695937 0.757706 O\n0.737895 0.304063 0.742294 O\n0.262105 0.195937 0.242294 O\n0.237895 0.195937 0.742294 O\n0.762105 0.304063 0.242294 O\n0.262105 0.695937 0.257706 O\n0.737895 0.804063 0.757706 O\n0.988111 0.950138 0.419855 O\n0.011889 0.549862 0.919855 O\n0.511889 0.450138 0.580145 O\n0.488111 0.049862 0.080145 O\n0.011889 0.049862 0.580145 O\n0.988111 0.450138 0.080145 O\n0.488111 0.549862 0.419855 O\n0.511889 0.950138 0.919855 O\n0.476983 0.044166 0.409183 O\n0.523017 0.455834 0.909183 O\n0.023017 0.544166 0.590817 O\n0.976983 0.955834 0.090817 O\n0.523017 0.955834 0.590817 O\n0.476983 0.544166 0.090817 O\n0.976983 0.455834 0.409183 O\n0.023017 0.044166 0.909183 O\n0.068068 0.954818 0.258013 O\n0.931932 0.545182 0.758013 O\n0.431932 0.454818 0.741987 O\n0.568068 0.045182 0.241987 O\n0.931932 0.045182 0.741987 O\n0.068068 0.454818 0.241987 O\n0.568068 0.545182 0.258013 O\n0.431932 0.954818 0.758013 O\n0.083756 0.872504 0.480301 O\n0.916244 0.627496 0.980301 O\n0.416244 0.372504 0.519699 O\n0.583756 0.127496 0.019699 O\n0.916244 0.127496 0.519699 O\n0.083756 0.372504 0.019699 O\n0.583756 0.627496 0.480301 O\n0.416244 0.872504 0.980301 O\n0.671724 0.107542 0.353236 O\n0.328276 0.392458 0.853236 O\n0.828276 0.607542 0.646764 O\n0.171724 0.892458 0.146764 O\n0.328276 0.892458 0.646764 O\n0.671724 0.607542 0.146764 O\n0.171724 0.392458 0.353236 O\n0.828276 0.107542 0.853236 O\n0.878863 0.890897 0.314753 O\n0.121137 0.609103 0.814753 O\n0.621137 0.390897 0.685247 O\n0.378863 0.109103 0.185247 O\n0.121137 0.109103 0.685247 O\n0.878863 0.390897 0.185247 O\n0.378863 0.609103 0.314753 O\n0.621137 0.890897 0.814753 O\n0.652572 0.917554 0.476798 O\n0.347428 0.582446 0.976798 O\n0.847428 0.417554 0.523202 O\n0.152572 0.082446 0.023202 O\n0.347428 0.082446 0.523202 O\n0.652572 0.417554 0.023202 O\n0.152572 0.582446 0.476798 O\n0.847428 0.917554 0.976798 O\n0.110182 0.095783 0.355296 O\n0.889818 0.404217 0.855296 O\n0.389818 0.595783 0.644704 O\n0.610182 0.904217 0.144704 O\n0.889818 0.904217 0.644704 O\n0.110182 0.595783 0.144704 O\n0.610182 0.404217 0.355296 O\n0.389818 0.095783 0.855296 O\n0.442166 0.909162 0.310853 O\n0.557834 0.590838 0.810853 O\n0.057834 0.409162 0.689147 O\n0.942166 0.090838 0.189147 O\n0.557834 0.090838 0.689147 O\n0.442166 0.409162 0.189147 O\n0.942166 0.590838 0.310853 O\n0.057834 0.909162 0.810853 O\n0.168843 0.158472 0.468371 O\n0.831157 0.341528 0.968371 O\n0.331157 0.658472 0.531629 O\n0.668843 0.841528 0.031629 O\n0.831157 0.841528 0.531629 O\n0.168843 0.658472 0.031629 O\n0.668843 0.341528 0.468371 O\n0.331157 0.158472 0.968371 O\n0.629843 0.830784 0.364894 O\n0.370157 0.669216 0.864894 O\n0.870157 0.330784 0.635106 O\n0.129843 0.169216 0.135106 O\n0.370157 0.169216 0.635106 O\n0.629843 0.330784 0.135106 O\n0.129843 0.669216 0.364894 O\n0.870157 0.830784 0.864894 O\n0.904214 0.166946 0.301710 O\n0.095786 0.333054 0.801710 O\n0.595786 0.666946 0.698290 O\n0.404214 0.833054 0.198290 O\n0.095786 0.833054 0.698290 O\n0.904214 0.666946 0.198290 O\n0.404214 0.333054 0.301710 O\n0.595786 0.166946 0.801710 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"B",
"O"
],
"chemical_system": "B-Ca-Mg-O",
"density": 2.922763913584442,
"density_atomic": 0.09542756190734424,
"volume": 2263.4969990087984,
"volume_molar": 6.31069330456878,
"formula_full": "Ca24 Mg24 B48 O120",
"formula_reduced": "CaMgB2O5",
"formula_anonymous": "ABC2D5",
"energy": -1676.64813193,
"energy_per_atom": -7.762259870046297,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1594.20813193,
"band_gap": 5.3634,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.572000Z",
"spacegroup": 61
},
{
"id": "mp-1198198",
"created_at": "2022-09-04T14:39:29.300631Z",
"structure_string": "Si16 Sn4 H140 C48 N8\n1.0\n12.746030 0.000000 0.000000\n5.742944 11.465545 0.000000\n4.290393 -0.428260 17.977148\nSi Sn H C N\n16 4 140 48 8\ndirect\n0.746908 0.594850 0.611445 Si\n0.253092 0.405150 0.388555 Si\n0.567317 0.506746 0.700001 Si\n0.432683 0.493254 0.299999 Si\n0.203358 0.953394 0.600266 Si\n0.796642 0.046606 0.399734 Si\n0.034690 0.914210 0.735728 Si\n0.965310 0.085790 0.264272 Si\n0.647026 0.681642 0.893787 Si\n0.352974 0.318358 0.106213 Si\n0.370459 0.812744 0.922992 Si\n0.629541 0.187256 0.077008 Si\n0.187676 0.209468 0.789296 Si\n0.812324 0.790532 0.210704 Si\n0.460706 0.058110 0.736608 Si\n0.539294 0.941890 0.263392 Si\n0.523671 0.768603 0.745205 Sn\n0.476329 0.231397 0.254795 Sn\n0.280898 0.924181 0.761868 Sn\n0.719102 0.075819 0.238132 Sn\n0.651739 0.779474 0.541359 H\n0.348261 0.220526 0.458641 H\n0.774612 0.666937 0.483255 H\n0.225388 0.333063 0.516745 H\n0.633039 0.663385 0.509230 H\n0.366961 0.336615 0.490770 H\n0.904709 0.574487 0.678416 H\n0.095291 0.425513 0.321584 H\n0.924720 0.633463 0.588737 H\n0.075280 0.366537 0.411263 H\n0.814841 0.724577 0.663367 H\n0.185159 0.275423 0.336633 H\n0.788155 0.405231 0.550990 H\n0.211845 0.594769 0.449010 H\n0.911146 0.439831 0.528987 H\n0.088854 0.560169 0.471013 H\n0.880090 0.378992 0.616132 H\n0.119910 0.621008 0.383868 H\n0.356508 0.628601 0.772341 H\n0.643492 0.371399 0.227659 H\n0.410209 0.478643 0.793174 H\n0.589791 0.521357 0.206826 H\n0.458592 0.566566 0.832904 H\n0.541408 0.433434 0.167096 H\n0.580464 0.473846 0.564768 H\n0.419536 0.526154 0.435232 H\n0.484089 0.423168 0.625048 H\n0.515911 0.576832 0.374952 H\n0.433041 0.574869 0.608877 H\n0.566959 0.425131 0.391123 H\n0.723378 0.355855 0.763631 H\n0.276622 0.644145 0.236369 H\n0.629055 0.303339 0.738179 H\n0.370945 0.696661 0.261821 H\n0.748344 0.311390 0.670055 H\n0.251656 0.688610 0.329945 H\n0.426345 0.885058 0.585714 H\n0.573655 0.114942 0.414286 H\n0.367439 0.982725 0.515814 H\n0.632561 0.017275 0.484186 H\n0.344569 0.038152 0.605968 H\n0.655431 0.961848 0.394032 H\n0.079500 0.166663 0.582453 H\n0.920500 0.833337 0.417547 H\n0.129823 0.082400 0.499032 H\n0.870177 0.917600 0.500968 H\n0.004395 0.085606 0.566523 H\n0.995605 0.914394 0.433477 H\n0.150303 0.801179 0.562051 H\n0.849697 0.198821 0.437949 H\n0.246288 0.835067 0.488632 H\n0.753712 0.164933 0.511368 H\n0.306416 0.742157 0.560335 H\n0.693584 0.257843 0.439665 H\n0.911811 0.089865 0.820576 H\n0.088189 0.910135 0.179424 H\n0.862192 0.979496 0.842068 H\n0.137808 0.020504 0.157932 H\n0.989991 0.966243 0.872200 H\n0.010009 0.033757 0.127800 H\n0.961590 0.915999 0.618219 H\n0.038410 0.084001 0.381781 H\n0.851982 0.936945 0.701358 H\n0.148018 0.063055 0.298642 H\n0.882880 0.054814 0.664801 H\n0.117120 0.945186 0.335199 H\n0.148290 0.716399 0.786893 H\n0.851710 0.283601 0.213107 H\n0.004337 0.738463 0.777713 H\n0.995663 0.261537 0.222287 H\n0.124175 0.703594 0.697916 H\n0.875825 0.296406 0.302084 H\n0.682389 0.859404 0.892247 H\n0.317611 0.140596 0.107753 H\n0.814818 0.728916 0.895883 H\n0.185182 0.271084 0.104117 H\n0.769063 0.772395 0.810199 H\n0.230937 0.227605 0.189801 H\n0.573321 0.615079 0.020259 H\n0.426679 0.384921 0.979741 H\n0.716626 0.610515 0.008482 H\n0.283374 0.389485 0.991518 H\n0.586514 0.745256 0.030006 H\n0.413486 0.254744 0.969994 H\n0.781748 0.529550 0.792960 H\n0.218252 0.470450 0.207040 H\n0.825019 0.489713 0.880083 H\n0.174981 0.510287 0.119917 H\n0.700267 0.475058 0.864127 H\n0.299733 0.524942 0.135873 H\n0.391107 0.688463 0.036782 H\n0.608893 0.311537 0.963218 H\n0.244419 0.747360 0.020108 H\n0.755581 0.252640 0.979892 H\n0.361867 0.624506 0.966689 H\n0.638133 0.375494 0.033311 H\n0.366004 0.006466 0.941582 H\n0.633996 0.993534 0.058418 H\n0.268324 0.975596 0.016412 H\n0.731676 0.024404 0.983588 H\n0.425466 0.907813 0.011419 H\n0.574534 0.092187 0.988581 H\n0.210738 0.803658 0.871288 H\n0.789262 0.196342 0.128712 H\n0.162569 0.944858 0.910453 H\n0.837431 0.055142 0.089547 H\n0.044811 0.202224 0.718194 H\n0.955189 0.797776 0.281806 H\n0.011704 0.347934 0.739996 H\n0.988296 0.652066 0.260004 H\n0.134020 0.268580 0.665912 H\n0.865980 0.731420 0.334088 H\n0.150771 0.152599 0.923186 H\n0.849229 0.847401 0.076814 H\n0.040292 0.292965 0.907028 H\n0.959708 0.707035 0.092972 H\n0.031600 0.167053 0.882248 H\n0.968400 0.832947 0.117752 H\n0.187398 0.402484 0.758459 H\n0.812602 0.597516 0.241541 H\n0.189035 0.372095 0.853365 H\n0.810965 0.627905 0.146635 H\n0.323779 0.311741 0.785134 H\n0.676221 0.688259 0.214866 H\n0.432260 0.248423 0.674121 H\n0.567740 0.751577 0.325879 H\n0.577345 0.134696 0.639758 H\n0.422655 0.865304 0.360242 H\n0.451259 0.144258 0.608955 H\n0.548741 0.855742 0.391045 H\n0.505076 0.040275 0.863948 H\n0.494924 0.959725 0.136052 H\n0.600474 0.085795 0.797330 H\n0.399526 0.914205 0.202670 H\n0.450955 0.187497 0.836048 H\n0.549045 0.812503 0.163952 H\n0.598699 0.896664 0.644080 H\n0.401301 0.103336 0.355920 H\n0.662396 0.890419 0.721668 H\n0.337604 0.109581 0.278332 H\n0.237983 0.872739 0.875410 C\n0.762017 0.127261 0.124590 C\n0.579573 0.904239 0.705023 C\n0.420427 0.095761 0.294977 C\n0.695794 0.685103 0.529270 C\n0.304206 0.314897 0.470730 C\n0.856975 0.636214 0.638923 C\n0.143025 0.363786 0.361077 C\n0.838033 0.439817 0.574546 C\n0.161967 0.560183 0.425454 C\n0.435995 0.550732 0.782330 C\n0.564005 0.449268 0.217670 C\n0.511531 0.494121 0.616710 C\n0.488469 0.505879 0.383290 C\n0.678839 0.355663 0.719431 C\n0.321161 0.644337 0.280569 C\n0.349288 0.965526 0.575712 C\n0.650712 0.034474 0.424288 C\n0.092701 0.084534 0.559303 C\n0.907299 0.915466 0.440697 C\n0.228335 0.820246 0.548860 C\n0.771665 0.179754 0.451140 C\n0.942648 0.995297 0.826320 C\n0.057352 0.004703 0.173680 C\n0.924417 0.960360 0.672955 C\n0.075583 0.039640 0.327045 C\n0.082961 0.753370 0.750975 C\n0.917039 0.246630 0.249025 C\n0.735861 0.769336 0.870409 C\n0.264139 0.230664 0.129591 C\n0.625816 0.663151 0.997918 C\n0.374184 0.336849 0.002082 C\n0.747558 0.530147 0.853271 C\n0.252442 0.469853 0.146729 C\n0.340581 0.707559 0.992849 C\n0.659419 0.292441 0.007151 C\n0.356869 0.937352 0.977858 C\n0.643131 0.062648 0.022142 C\n0.085054 0.260966 0.721910 C\n0.914946 0.739034 0.278090 C\n0.094488 0.203266 0.884019 C\n0.905512 0.796734 0.115981 C\n0.227913 0.333624 0.796835 C\n0.772087 0.666376 0.203165 C\n0.481285 0.155641 0.657596 C\n0.518715 0.844359 0.342404 C\n0.507446 0.096818 0.816256 C\n0.492554 0.903182 0.183744 C\n0.626754 0.609303 0.686555 N\n0.373246 0.390697 0.313445 N\n0.157831 0.945103 0.697468 N\n0.842169 0.054897 0.302532 N\n0.512385 0.746986 0.861424 N\n0.487615 0.253014 0.138576 N\n0.312153 0.073713 0.761144 N\n0.687847 0.926287 0.238856 N\n",
"nsites": 216,
"nelements": 5,
"elements": [
"Si",
"Sn",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si-Sn",
"density": 1.1085626028024838,
"density_atomic": 0.08221732030445784,
"volume": 2627.183654248683,
"volume_molar": 7.324661929748491,
"formula_full": "Si16 Sn4 H140 C48 N8",
"formula_reduced": "Si4SnH35(C6N)2",
"formula_anonymous": "AB2C4D12E35",
"energy": -1137.79446649,
"energy_per_atom": -5.267566974490741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1134.90646649,
"band_gap": 3.0196,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1267871,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.736000Z",
"spacegroup": 2
},
{
"id": "mp-1199731",
"created_at": "2022-09-04T14:44:10.194263Z",
"structure_string": "Ba32 P120 Au64\n1.0\n0.000000 -10.624650 0.000000\n-14.858560 0.000000 0.000000\n0.000000 0.000000 -29.451505\nBa P Au\n32 120 64\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.004795 0.000000 0.250000 Ba\n0.495205 0.500000 0.750000 Ba\n0.995205 -0.000000 0.750000 Ba\n0.504795 0.500000 0.250000 Ba\n0.990919 0.624196 0.312899 Ba\n0.509081 0.875804 0.812899 Ba\n0.509081 0.124196 0.687101 Ba\n0.990919 0.375804 0.187101 Ba\n0.009081 0.375804 0.687101 Ba\n0.490919 0.124196 0.187101 Ba\n0.490919 0.875804 0.312899 Ba\n0.009081 0.624196 0.812899 Ba\n0.007837 0.875507 0.439924 Ba\n0.492163 0.624493 0.939924 Ba\n0.492163 0.375507 0.560076 Ba\n0.007837 0.124493 0.060076 Ba\n0.992163 0.124493 0.560076 Ba\n0.507837 0.375507 0.060076 Ba\n0.507837 0.624493 0.439924 Ba\n0.992163 0.875507 0.939924 Ba\n0.255696 0.750366 0.123984 Ba\n0.244304 0.749634 0.623984 Ba\n0.244304 0.250366 0.876016 Ba\n0.255696 0.249634 0.376016 Ba\n0.744304 0.249634 0.876016 Ba\n0.755696 0.250366 0.376016 Ba\n0.755696 0.749634 0.123984 Ba\n0.744304 0.750366 0.623984 Ba\n0.188088 0.992876 0.339017 P\n0.311912 0.507124 0.839017 P\n0.311912 0.492876 0.660983 P\n0.188088 0.007124 0.160983 P\n0.811912 0.007124 0.660983 P\n0.688088 0.492876 0.160983 P\n0.688088 0.507124 0.339017 P\n0.811912 0.992876 0.839017 P\n0.308675 0.508991 0.157531 P\n0.191325 0.991009 0.657531 P\n0.191325 0.008991 0.842469 P\n0.308675 0.491009 0.342469 P\n0.691325 0.491009 0.842469 P\n0.808675 0.008991 0.342469 P\n0.808675 0.991009 0.157531 P\n0.691325 0.508991 0.657531 P\n0.198336 0.312429 0.503352 P\n0.301664 0.187571 0.003352 P\n0.301664 0.812429 0.496648 P\n0.198336 0.687571 0.996648 P\n0.801664 0.687571 0.496648 P\n0.698336 0.812429 0.996648 P\n0.698336 0.187571 0.503352 P\n0.801664 0.312429 0.003352 P\n0.690301 0.811762 0.500378 P\n0.809699 0.688238 0.000378 P\n0.809699 0.311762 0.499622 P\n0.690301 0.188238 0.999622 P\n0.309699 0.188238 0.499622 P\n0.190301 0.311762 0.999622 P\n0.190301 0.688238 0.500378 P\n0.309699 0.811762 0.000378 P\n0.177973 0.497292 0.403128 P\n0.322027 0.002708 0.903128 P\n0.322027 0.997292 0.596872 P\n0.177973 0.502708 0.096872 P\n0.822027 0.502708 0.596872 P\n0.677973 0.997292 0.096872 P\n0.677973 0.002708 0.403128 P\n0.822027 0.497292 0.903128 P\n0.257076 0.757266 0.375369 P\n0.242924 0.742734 0.875369 P\n0.242924 0.257266 0.624631 P\n0.257076 0.242734 0.124631 P\n0.742924 0.242734 0.624631 P\n0.757076 0.257266 0.124631 P\n0.757076 0.742734 0.375369 P\n0.742924 0.757266 0.875369 P\n0.696389 0.431600 0.470670 P\n0.803611 0.068400 0.970670 P\n0.803611 0.931600 0.529330 P\n0.696389 0.568400 0.029330 P\n0.303611 0.568400 0.529330 P\n0.196389 0.931600 0.029330 P\n0.196389 0.068400 0.470670 P\n0.303611 0.431600 0.970670 P\n0.011334 0.406203 0.394096 P\n0.488666 0.093797 0.894096 P\n0.488666 0.906203 0.605904 P\n0.011334 0.593797 0.105904 P\n0.988666 0.593797 0.605904 P\n0.511334 0.906203 0.105904 P\n0.511334 0.093797 0.394096 P\n0.988666 0.406203 0.894096 P\n0.998045 0.788308 0.203567 P\n0.501955 0.711692 0.703567 P\n0.501955 0.288308 0.796433 P\n0.998045 0.211692 0.296433 P\n0.001955 0.211692 0.796433 P\n0.498045 0.288308 0.296433 P\n0.498045 0.711692 0.203567 P\n0.001955 0.788308 0.703567 P\n0.826167 0.817471 0.244486 P\n0.673833 0.682529 0.744486 P\n0.673833 0.317471 0.755514 P\n0.826167 0.182529 0.255514 P\n0.173833 0.182529 0.755514 P\n0.326167 0.317471 0.255514 P\n0.326167 0.682529 0.244486 P\n0.173833 0.817471 0.744486 P\n0.017686 0.879069 0.059398 P\n0.482314 0.620931 0.559398 P\n0.482314 0.379069 0.940602 P\n0.017686 0.120931 0.440602 P\n0.982314 0.120931 0.940602 P\n0.517686 0.379069 0.440602 P\n0.517686 0.620931 0.059398 P\n0.982314 0.879069 0.559398 P\n0.130578 0.851788 0.330043 P\n0.369422 0.648212 0.830043 P\n0.369422 0.351788 0.669957 P\n0.130578 0.148212 0.169957 P\n0.869422 0.148212 0.669957 P\n0.630578 0.351788 0.169957 P\n0.630578 0.648212 0.330043 P\n0.869422 0.851788 0.830043 P\n0.807035 0.451017 0.278269 P\n0.692965 0.048983 0.778269 P\n0.692965 0.951017 0.721731 P\n0.807035 0.548983 0.221731 P\n0.192965 0.548983 0.721731 P\n0.307035 0.951017 0.221731 P\n0.307035 0.048983 0.278269 P\n0.192965 0.451017 0.778269 P\n0.372224 0.838158 0.423812 P\n0.127776 0.661842 0.923812 P\n0.127776 0.338158 0.576188 P\n0.372224 0.161842 0.076188 P\n0.627776 0.161842 0.576188 P\n0.872224 0.338158 0.076188 P\n0.872224 0.661842 0.423812 P\n0.627776 0.838158 0.923812 P\n0.710117 0.933255 0.216096 P\n0.789883 0.566745 0.716096 P\n0.789883 0.433255 0.783904 P\n0.710117 0.066745 0.283904 P\n0.289883 0.066745 0.783904 P\n0.210117 0.433255 0.283904 P\n0.210117 0.566745 0.216096 P\n0.289883 0.933255 0.716096 P\n0.189320 0.814259 0.250896 Au\n0.310680 0.685741 0.750896 Au\n0.310680 0.314259 0.749104 Au\n0.189320 0.185741 0.249104 Au\n0.810680 0.185741 0.749104 Au\n0.689320 0.314259 0.249104 Au\n0.689320 0.685741 0.250896 Au\n0.810680 0.814259 0.750896 Au\n0.318426 0.998727 0.406448 Au\n0.181574 0.501273 0.906448 Au\n0.181574 0.498727 0.593552 Au\n0.318426 0.001273 0.093552 Au\n0.681574 0.001273 0.593552 Au\n0.818426 0.498727 0.093552 Au\n0.818426 0.501273 0.406448 Au\n0.681574 0.998727 0.906448 Au\n0.001199 0.621100 0.189052 Au\n0.498801 0.878900 0.689052 Au\n0.498801 0.121100 0.810948 Au\n0.001199 0.378900 0.310948 Au\n0.998801 0.378900 0.810948 Au\n0.501199 0.121100 0.310948 Au\n0.501199 0.878900 0.189052 Au\n0.998801 0.621100 0.689052 Au\n0.316473 0.447713 0.468414 Au\n0.183527 0.052287 0.968414 Au\n0.183527 0.947713 0.531586 Au\n0.316473 0.552287 0.031586 Au\n0.683527 0.552287 0.531586 Au\n0.816473 0.947713 0.031586 Au\n0.816473 0.052287 0.468414 Au\n0.683527 0.447713 0.968414 Au\n0.006352 0.099609 0.357939 Au\n0.493648 0.400391 0.857939 Au\n0.493648 0.599609 0.642061 Au\n0.006352 0.900391 0.142061 Au\n0.993648 0.900391 0.642061 Au\n0.506352 0.599609 0.142061 Au\n0.506352 0.400391 0.357939 Au\n0.993648 0.099609 0.857939 Au\n0.010434 0.283869 0.453269 Au\n0.489566 0.216131 0.953269 Au\n0.489566 0.783869 0.546731 Au\n0.010434 0.716131 0.046731 Au\n0.989566 0.716131 0.546731 Au\n0.510434 0.783869 0.046731 Au\n0.510434 0.216131 0.453269 Au\n0.989566 0.283869 0.953269 Au\n0.380198 0.348360 0.172719 Au\n0.119802 0.151640 0.672719 Au\n0.119802 0.848360 0.827281 Au\n0.380198 0.651640 0.327281 Au\n0.619802 0.651640 0.827281 Au\n0.880198 0.848360 0.327281 Au\n0.880198 0.151640 0.172719 Au\n0.619802 0.348360 0.672719 Au\n0.615354 0.840390 0.420430 Au\n0.884646 0.659610 0.920430 Au\n0.884646 0.340390 0.579570 Au\n0.615354 0.159610 0.079570 Au\n0.384646 0.159610 0.579570 Au\n0.115354 0.340390 0.079570 Au\n0.115354 0.659610 0.420430 Au\n0.384646 0.840390 0.920430 Au\n",
"nsites": 216,
"nelements": 3,
"elements": [
"Ba",
"P",
"Au"
],
"chemical_system": "Au-Ba-P",
"density": 7.399132470815554,
"density_atomic": 0.04645740034409376,
"volume": 4649.4207252270535,
"volume_molar": 12.962715768416018,
"formula_full": "Ba32 P120 Au64",
"formula_reduced": "Ba4P15Au8",
"formula_anonymous": "A4B8C15",
"energy": -1020.73124394,
"energy_per_atom": -4.725607610833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1020.73124394,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027071,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.960000Z",
"spacegroup": 60
},
{
"id": "mp-1198167",
"created_at": "2022-09-04T14:39:07.155305Z",
"structure_string": "Na16 H112 C8 O80\n1.0\n-0.000000 0.000000 7.065866\n14.638410 0.000000 -0.000000\n0.000000 19.429259 0.000000\nNa H C O\n16 112 8 80\ndirect\n0.448015 0.011414 0.228496 Na\n0.551985 0.511414 0.271504 Na\n0.051985 0.988586 0.728496 Na\n0.948015 0.488586 0.771504 Na\n0.551985 0.988586 0.771504 Na\n0.448015 0.488586 0.728496 Na\n0.948015 0.011414 0.271504 Na\n0.051985 0.511414 0.228496 Na\n0.147594 0.948007 0.055321 Na\n0.852406 0.448007 0.444679 Na\n0.352406 0.051993 0.555321 Na\n0.647594 0.551993 0.944679 Na\n0.852406 0.051993 0.944679 Na\n0.147594 0.551993 0.555321 Na\n0.647594 0.948007 0.444679 Na\n0.352406 0.448007 0.055321 Na\n0.509404 0.038151 0.077333 H\n0.490596 0.538151 0.422667 H\n0.990596 0.961849 0.577333 H\n0.009404 0.461849 0.922667 H\n0.490596 0.961849 0.922667 H\n0.509404 0.461849 0.577333 H\n0.009404 0.038151 0.422667 H\n0.990596 0.538151 0.077333 H\n0.509477 0.932065 0.097136 H\n0.490523 0.432065 0.402864 H\n0.990523 0.067935 0.597136 H\n0.009477 0.567935 0.902864 H\n0.490523 0.067935 0.902864 H\n0.509477 0.567935 0.597136 H\n0.009477 0.932065 0.402864 H\n0.990523 0.432065 0.097136 H\n0.352443 0.657280 0.209547 H\n0.647557 0.157280 0.290453 H\n0.147557 0.342720 0.709547 H\n0.852443 0.842720 0.790453 H\n0.647557 0.342720 0.790453 H\n0.352443 0.842720 0.709547 H\n0.852443 0.657280 0.290453 H\n0.147557 0.157280 0.209547 H\n0.722515 0.168606 0.213588 H\n0.277485 0.668606 0.286412 H\n0.777485 0.831394 0.713588 H\n0.222515 0.331394 0.786412 H\n0.277485 0.831394 0.786412 H\n0.722515 0.331394 0.713588 H\n0.222515 0.168606 0.286412 H\n0.777485 0.668606 0.213588 H\n0.168125 0.868029 0.209878 H\n0.831875 0.368029 0.290122 H\n0.331875 0.131971 0.709878 H\n0.668125 0.631971 0.790122 H\n0.831875 0.131971 0.790122 H\n0.168125 0.631971 0.709878 H\n0.668125 0.868029 0.290122 H\n0.331875 0.368029 0.209878 H\n0.226927 0.652879 0.786156 H\n0.773073 0.152879 0.713844 H\n0.273073 0.347121 0.286156 H\n0.726927 0.847121 0.213844 H\n0.773073 0.347121 0.213844 H\n0.226927 0.847121 0.286156 H\n0.726927 0.652879 0.713844 H\n0.273073 0.152879 0.786156 H\n0.231532 0.769400 0.124281 H\n0.768468 0.269400 0.375719 H\n0.268468 0.230600 0.624281 H\n0.731532 0.730600 0.875719 H\n0.768468 0.230600 0.875719 H\n0.231532 0.730600 0.624281 H\n0.731532 0.769400 0.375719 H\n0.268468 0.269400 0.124281 H\n0.006256 0.785511 0.131373 H\n0.993744 0.285511 0.368627 H\n0.493744 0.214489 0.631373 H\n0.506256 0.714489 0.868627 H\n0.993744 0.214489 0.868627 H\n0.006256 0.714489 0.631373 H\n0.506256 0.785511 0.368627 H\n0.493744 0.285511 0.131373 H\n0.389984 0.643483 0.042540 H\n0.610016 0.143483 0.457460 H\n0.110016 0.356517 0.542540 H\n0.889984 0.856517 0.957460 H\n0.610016 0.356517 0.957460 H\n0.389984 0.856517 0.542540 H\n0.889984 0.643483 0.457460 H\n0.110016 0.143483 0.042540 H\n0.277694 0.629011 0.973037 H\n0.722306 0.129011 0.526963 H\n0.222306 0.370989 0.473037 H\n0.777694 0.870989 0.026963 H\n0.722306 0.370989 0.026963 H\n0.277694 0.870989 0.473037 H\n0.777694 0.629011 0.526963 H\n0.222306 0.129011 0.973037 H\n0.814961 0.004083 0.146423 H\n0.185039 0.504083 0.353577 H\n0.685039 0.995917 0.646423 H\n0.314961 0.495917 0.853577 H\n0.185039 0.995917 0.853577 H\n0.814961 0.495917 0.646423 H\n0.314961 0.004083 0.353577 H\n0.685039 0.504083 0.146423 H\n0.541471 0.585427 0.136817 H\n0.458529 0.085427 0.363183 H\n0.958529 0.414573 0.636817 H\n0.041471 0.914573 0.863183 H\n0.458529 0.414573 0.863183 H\n0.541471 0.914573 0.636817 H\n0.041471 0.585427 0.363183 H\n0.958529 0.085427 0.136817 H\n0.842527 0.665742 0.068900 H\n0.157473 0.165742 0.431100 H\n0.657473 0.334258 0.568900 H\n0.342527 0.834258 0.931100 H\n0.157473 0.334258 0.931100 H\n0.842527 0.834258 0.568900 H\n0.342527 0.665742 0.431100 H\n0.657473 0.165742 0.068900 H\n0.053382 0.347127 0.003657 H\n0.946618 0.847127 0.496343 H\n0.446618 0.652873 0.503656 H\n0.553382 0.152873 0.996344 H\n0.946618 0.652873 0.996344 H\n0.053382 0.152873 0.503656 H\n0.553382 0.347127 0.496343 H\n0.446618 0.847127 0.003657 H\n0.900980 0.256708 0.113034 C\n0.099020 0.756708 0.386966 C\n0.599020 0.743292 0.613034 C\n0.400980 0.243292 0.886966 C\n0.099020 0.743292 0.886966 C\n0.900980 0.243292 0.613034 C\n0.400980 0.256708 0.386966 C\n0.599020 0.756708 0.113034 C\n0.451413 0.992028 0.108747 O\n0.548587 0.492028 0.391253 O\n0.048587 0.007971 0.608747 O\n0.951413 0.507972 0.891253 O\n0.548587 0.007971 0.891253 O\n0.451413 0.507972 0.608747 O\n0.951413 0.992028 0.391253 O\n0.048587 0.492028 0.108747 O\n0.700396 0.123269 0.251239 O\n0.299604 0.623269 0.248761 O\n0.799604 0.876731 0.751239 O\n0.200396 0.376731 0.748761 O\n0.299604 0.876731 0.748761 O\n0.700396 0.376731 0.751239 O\n0.200396 0.123269 0.248761 O\n0.799604 0.623269 0.251239 O\n0.197206 0.897812 0.255015 O\n0.802794 0.397812 0.244985 O\n0.302794 0.102188 0.755015 O\n0.697206 0.602188 0.744985 O\n0.802794 0.102188 0.744985 O\n0.197206 0.602188 0.755015 O\n0.697206 0.897812 0.244985 O\n0.302794 0.397812 0.255015 O\n0.131258 0.816089 0.130899 O\n0.868742 0.316089 0.369101 O\n0.368742 0.183911 0.630899 O\n0.631258 0.683911 0.869101 O\n0.868742 0.183911 0.869101 O\n0.131258 0.683911 0.630899 O\n0.631258 0.816089 0.369101 O\n0.368742 0.316089 0.130899 O\n0.628370 0.400148 0.995768 O\n0.371630 0.900148 0.504232 O\n0.871630 0.599852 0.495768 O\n0.128370 0.099852 0.004232 O\n0.371630 0.599852 0.004232 O\n0.628370 0.099852 0.495768 O\n0.128370 0.400148 0.504232 O\n0.871630 0.900148 0.995768 O\n0.550584 0.518507 0.144631 O\n0.449416 0.018507 0.355369 O\n0.949416 0.481493 0.644631 O\n0.050584 0.981493 0.855369 O\n0.449416 0.481493 0.855369 O\n0.550584 0.981493 0.644631 O\n0.050584 0.518507 0.355369 O\n0.949416 0.018507 0.144631 O\n0.130957 0.378972 0.967781 O\n0.869043 0.878972 0.532219 O\n0.369043 0.621028 0.467781 O\n0.630957 0.121028 0.032219 O\n0.869043 0.621028 0.032219 O\n0.130957 0.121028 0.467781 O\n0.630957 0.378972 0.532219 O\n0.369043 0.878972 0.967781 O\n0.045682 0.202889 0.122857 O\n0.954318 0.702889 0.377142 O\n0.454318 0.797111 0.622857 O\n0.545682 0.297111 0.877143 O\n0.954318 0.797111 0.877143 O\n0.045682 0.297111 0.622857 O\n0.545682 0.202889 0.377142 O\n0.454318 0.702889 0.122857 O\n0.913994 0.326165 0.071878 O\n0.086006 0.826165 0.428122 O\n0.586006 0.673835 0.571878 O\n0.413994 0.173835 0.928122 O\n0.086006 0.673835 0.928122 O\n0.913994 0.173835 0.571878 O\n0.413994 0.326165 0.428122 O\n0.586006 0.826165 0.071878 O\n0.240163 0.259962 0.856162 O\n0.759837 0.759962 0.643838 O\n0.259837 0.740038 0.356162 O\n0.740163 0.240038 0.143838 O\n0.759837 0.740038 0.143838 O\n0.240163 0.240038 0.356162 O\n0.740163 0.259962 0.643838 O\n0.259837 0.759962 0.856162 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Na",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O",
"density": 1.5342285962183722,
"density_atomic": 0.10748261140632383,
"volume": 2009.6273915735123,
"volume_molar": 5.602897697781172,
"formula_full": "Na16 H112 C8 O80",
"formula_reduced": "Na2H14CO10",
"formula_anonymous": "AB2C10D14",
"energy": -1181.90403158,
"energy_per_atom": -5.471777923981482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1126.94403158,
"band_gap": 4.197,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.271000Z",
"spacegroup": 61
},
{
"id": "mp-1197697",
"created_at": "2022-09-04T14:44:05.982151Z",
"structure_string": "Mg24 H48 C48 O96\n1.0\n14.237659 0.000000 0.000000\n0.000000 7.655339 0.000000\n0.000000 0.000000 25.466350\nMg H C O\n24 48 48 96\ndirect\n0.959541 0.847470 0.670168 Mg\n0.040459 0.152530 0.170168 Mg\n0.540459 0.847470 0.170168 Mg\n0.459541 0.152530 0.670168 Mg\n0.840884 0.176568 0.624673 Mg\n0.159116 0.823432 0.124673 Mg\n0.659116 0.176568 0.124673 Mg\n0.340884 0.823432 0.624673 Mg\n0.834715 0.509398 0.704855 Mg\n0.165285 0.490602 0.204855 Mg\n0.665285 0.509398 0.204855 Mg\n0.334715 0.490602 0.704855 Mg\n0.581305 0.487027 0.386928 Mg\n0.418695 0.512973 0.886928 Mg\n0.918695 0.487027 0.886928 Mg\n0.081305 0.512973 0.386928 Mg\n0.589217 0.821144 0.463664 Mg\n0.410783 0.178856 0.963664 Mg\n0.910783 0.821144 0.963664 Mg\n0.089217 0.178856 0.463664 Mg\n0.708124 0.154608 0.422843 Mg\n0.291876 0.845392 0.922843 Mg\n0.791876 0.154608 0.922843 Mg\n0.208124 0.845392 0.422843 Mg\n0.000316 0.282251 0.756420 H\n0.999684 0.717749 0.256420 H\n0.499684 0.282251 0.256420 H\n0.500316 0.717749 0.756420 H\n0.678427 0.944893 0.685286 H\n0.321573 0.055107 0.185286 H\n0.821573 0.944893 0.185286 H\n0.178427 0.055107 0.685286 H\n0.073722 0.926389 0.568361 H\n0.926278 0.073611 0.068361 H\n0.426278 0.926389 0.068361 H\n0.573722 0.073611 0.568361 H\n0.619928 0.461680 0.684413 H\n0.380072 0.538320 0.184413 H\n0.880072 0.461680 0.184413 H\n0.119928 0.538320 0.684413 H\n0.946561 0.620586 0.561192 H\n0.053439 0.379414 0.061192 H\n0.553439 0.620586 0.061192 H\n0.446561 0.379414 0.561192 H\n0.018768 0.800486 0.792009 H\n0.981232 0.199514 0.292009 H\n0.481232 0.800486 0.292009 H\n0.518768 0.199514 0.792009 H\n0.772973 0.851874 0.545974 H\n0.227027 0.148126 0.045974 H\n0.727027 0.851874 0.045974 H\n0.272973 0.148126 0.545974 H\n0.753425 0.718733 0.335429 H\n0.246575 0.281267 0.835429 H\n0.746575 0.718733 0.835429 H\n0.253425 0.281267 0.335429 H\n0.704183 0.386806 0.528665 H\n0.295817 0.613194 0.028665 H\n0.795817 0.386806 0.028665 H\n0.204183 0.613194 0.528665 H\n0.428566 0.046571 0.405065 H\n0.571434 0.953429 0.905065 H\n0.071434 0.046571 0.905065 H\n0.928566 0.953429 0.405065 H\n0.364433 0.525823 0.419209 H\n0.635567 0.474177 0.919209 H\n0.135567 0.525823 0.919209 H\n0.864433 0.474177 0.419209 H\n0.772278 0.199195 0.302603 H\n0.227722 0.800805 0.802603 H\n0.727722 0.199195 0.802603 H\n0.272278 0.800805 0.302603 H\n0.972779 0.204113 0.723343 C\n0.027221 0.795887 0.223343 C\n0.527221 0.204113 0.223343 C\n0.472779 0.795887 0.723343 C\n0.744455 0.869355 0.686682 C\n0.255545 0.130645 0.186682 C\n0.755545 0.869355 0.186682 C\n0.244455 0.130645 0.686682 C\n0.013179 0.016530 0.565032 C\n0.986821 0.983470 0.065032 C\n0.486821 0.016530 0.065032 C\n0.513179 0.983470 0.565032 C\n0.650791 0.342111 0.667267 C\n0.349209 0.657889 0.167267 C\n0.849209 0.342111 0.167267 C\n0.150791 0.657889 0.667267 C\n0.912559 0.543509 0.592805 C\n0.087441 0.456491 0.092805 C\n0.587441 0.543509 0.092805 C\n0.412559 0.456491 0.592805 C\n0.977398 0.682041 0.782228 C\n0.022602 0.317959 0.282228 C\n0.522602 0.682041 0.282228 C\n0.477398 0.317959 0.782228 C\n0.747970 0.981341 0.532258 C\n0.252030 0.018659 0.032258 C\n0.752030 0.981341 0.032258 C\n0.247970 0.018659 0.532258 C\n0.722672 0.795129 0.368069 C\n0.277328 0.204871 0.868069 C\n0.777328 0.795129 0.868069 C\n0.222672 0.204871 0.368069 C\n0.667299 0.463744 0.498268 C\n0.332701 0.536256 0.998268 C\n0.832701 0.463744 0.998268 C\n0.167299 0.536256 0.498268 C\n0.493188 0.126208 0.404298 C\n0.506812 0.873792 0.904298 C\n0.006812 0.126208 0.904298 C\n0.993188 0.873792 0.404298 C\n0.398082 0.653180 0.427720 C\n0.601918 0.346820 0.927720 C\n0.101918 0.653180 0.927720 C\n0.898082 0.346820 0.427720 C\n0.726599 0.313588 0.310284 C\n0.273401 0.686412 0.810284 C\n0.773401 0.313588 0.810284 C\n0.226599 0.686412 0.310284 C\n0.000161 0.048895 0.718721 O\n0.999839 0.951105 0.218721 O\n0.499839 0.048895 0.218721 O\n0.500161 0.951105 0.718721 O\n0.914349 0.281107 0.692632 O\n0.085651 0.718893 0.192632 O\n0.585651 0.281107 0.192632 O\n0.414349 0.718893 0.692632 O\n0.818727 0.948439 0.670604 O\n0.181273 0.051561 0.170604 O\n0.681273 0.948439 0.170604 O\n0.318727 0.051561 0.670604 O\n0.741678 0.715300 0.703609 O\n0.258322 0.284700 0.203609 O\n0.758322 0.715300 0.203609 O\n0.241678 0.284700 0.703609 O\n0.955831 0.013622 0.604098 O\n0.044169 0.986378 0.104098 O\n0.544169 0.013622 0.104098 O\n0.455831 0.986378 0.604098 O\n0.004772 0.110687 0.525328 O\n0.995228 0.889313 0.025328 O\n0.495228 0.110687 0.025328 O\n0.504772 0.889313 0.525328 O\n0.740115 0.343662 0.660869 O\n0.259885 0.656338 0.160869 O\n0.759885 0.343662 0.160869 O\n0.240115 0.656338 0.660869 O\n0.598050 0.216117 0.655625 O\n0.401950 0.783883 0.155625 O\n0.901950 0.216117 0.155625 O\n0.098050 0.783883 0.655625 O\n0.902578 0.620893 0.637127 O\n0.097422 0.379107 0.137127 O\n0.597422 0.620893 0.137127 O\n0.402578 0.379107 0.637127 O\n0.887209 0.391212 0.582630 O\n0.112791 0.608788 0.082630 O\n0.612791 0.391212 0.082630 O\n0.387209 0.608788 0.582630 O\n0.941814 0.677663 0.735957 O\n0.058186 0.322337 0.235957 O\n0.558186 0.677663 0.235957 O\n0.441814 0.322337 0.735957 O\n0.969301 0.563617 0.815664 O\n0.030699 0.436383 0.315664 O\n0.530699 0.563617 0.315664 O\n0.469301 0.436383 0.815664 O\n0.762479 0.112833 0.560179 O\n0.237521 0.887167 0.060179 O\n0.737521 0.112833 0.060179 O\n0.262479 0.887167 0.560179 O\n0.704122 0.983366 0.488290 O\n0.295878 0.016634 0.988290 O\n0.795878 0.983366 0.988290 O\n0.204122 0.016634 0.488290 O\n0.661783 0.716008 0.396672 O\n0.338217 0.283992 0.896672 O\n0.838217 0.716008 0.896672 O\n0.161783 0.283992 0.396672 O\n0.749250 0.949970 0.374252 O\n0.250750 0.050030 0.874252 O\n0.750750 0.949970 0.874252 O\n0.249250 0.050030 0.374252 O\n0.650763 0.383814 0.454786 O\n0.349237 0.616186 0.954786 O\n0.849237 0.383814 0.954786 O\n0.150763 0.616186 0.454786 O\n0.644863 0.618739 0.507980 O\n0.355137 0.381261 0.007980 O\n0.855137 0.618739 0.007980 O\n0.144863 0.381261 0.507980 O\n0.568899 0.050070 0.419631 O\n0.431101 0.949930 0.919631 O\n0.931101 0.050070 0.919631 O\n0.068899 0.949930 0.419631 O\n0.488064 0.281777 0.388887 O\n0.511936 0.718223 0.888887 O\n0.011936 0.281777 0.888887 O\n0.988064 0.718223 0.388887 O\n0.488107 0.652284 0.430138 O\n0.511893 0.347716 0.930138 O\n0.011893 0.652284 0.930138 O\n0.988107 0.347716 0.430138 O\n0.347578 0.785804 0.433715 O\n0.652422 0.214196 0.933715 O\n0.152422 0.785804 0.933715 O\n0.847578 0.214196 0.433715 O\n0.688573 0.319565 0.355897 O\n0.311427 0.680435 0.855897 O\n0.811427 0.319565 0.855897 O\n0.188573 0.680435 0.355897 O\n0.716479 0.426395 0.275156 O\n0.283521 0.573605 0.775156 O\n0.783521 0.426395 0.775156 O\n0.216479 0.573605 0.275156 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Mg",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mg-O",
"density": 1.6416794177207203,
"density_atomic": 0.07781871107222606,
"volume": 2775.682056716712,
"volume_molar": 7.738679653034418,
"formula_full": "Mg24 H48 C48 O96",
"formula_reduced": "MgH2(CO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -1479.54974857,
"energy_per_atom": -6.849767354490741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1413.59774857,
"band_gap": 4.7464,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1051635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.224000Z",
"spacegroup": 29
},
{
"id": "mp-1197708",
"created_at": "2022-09-04T14:47:07.198448Z",
"structure_string": "Ca24 Mg24 B48 O120\n1.0\n0.000000 5.546634 0.000000\n0.000000 0.000000 11.214428\n36.501678 0.000000 0.000000\nCa Mg B O\n24 24 48 120\ndirect\n0.973154 0.120276 0.947861 Ca\n0.473154 0.879724 0.052139 Ca\n0.473154 0.379724 0.947861 Ca\n0.973154 0.620276 0.052139 Ca\n0.280934 0.618145 0.887063 Ca\n0.780934 0.381855 0.112937 Ca\n0.780934 0.881855 0.887063 Ca\n0.280934 0.118145 0.112937 Ca\n0.209444 0.127146 0.780881 Ca\n0.709444 0.872854 0.219119 Ca\n0.709444 0.372854 0.780881 Ca\n0.209444 0.627146 0.219119 Ca\n0.982872 0.872941 0.722169 Ca\n0.482872 0.127059 0.277831 Ca\n0.482872 0.627059 0.722169 Ca\n0.982872 0.372941 0.277831 Ca\n0.907576 0.381326 0.614956 Ca\n0.407576 0.618674 0.385044 Ca\n0.407576 0.118674 0.614956 Ca\n0.907576 0.881326 0.385044 Ca\n0.225878 0.880425 0.553356 Ca\n0.725878 0.119575 0.446644 Ca\n0.725878 0.619575 0.553356 Ca\n0.225878 0.380425 0.446644 Ca\n0.000638 0.869651 0.995613 Mg\n0.500638 0.130349 0.004387 Mg\n0.500638 0.630349 0.995613 Mg\n0.000638 0.369651 0.004387 Mg\n0.234340 0.871804 0.830521 Mg\n0.734340 0.128196 0.169479 Mg\n0.734340 0.628196 0.830521 Mg\n0.234340 0.371804 0.169479 Mg\n0.231073 0.371206 0.839073 Mg\n0.731073 0.628794 0.160927 Mg\n0.731073 0.128794 0.839073 Mg\n0.231073 0.871206 0.160927 Mg\n0.956193 0.627750 0.664011 Mg\n0.456193 0.372250 0.335989 Mg\n0.456193 0.872250 0.664011 Mg\n0.956193 0.127750 0.335989 Mg\n0.955117 0.127796 0.672078 Mg\n0.455117 0.872204 0.327922 Mg\n0.455117 0.372204 0.672078 Mg\n0.955117 0.627796 0.327922 Mg\n0.185566 0.631460 0.495864 Mg\n0.685566 0.368540 0.504136 Mg\n0.685566 0.868540 0.495864 Mg\n0.185566 0.131460 0.504136 Mg\n0.187292 0.384767 0.526652 B\n0.687292 0.615233 0.473348 B\n0.687292 0.115233 0.526652 B\n0.187292 0.884767 0.473348 B\n0.217883 0.622904 0.809844 B\n0.717883 0.377096 0.190156 B\n0.717883 0.877096 0.809844 B\n0.217883 0.122904 0.190156 B\n0.999712 0.618209 0.974377 B\n0.499712 0.381791 0.025623 B\n0.499712 0.881791 0.974377 B\n0.999712 0.118209 0.025623 B\n0.472806 0.126358 0.692991 B\n0.972806 0.873642 0.307009 B\n0.972806 0.373642 0.692991 B\n0.472806 0.626358 0.307009 B\n0.446686 0.615627 0.643507 B\n0.946686 0.384373 0.356493 B\n0.946686 0.884373 0.643507 B\n0.446686 0.115627 0.356493 B\n0.237294 0.116393 0.859259 B\n0.737294 0.883607 0.140741 B\n0.737294 0.383607 0.859259 B\n0.237294 0.616393 0.140741 B\n0.184168 0.623807 0.588193 B\n0.684168 0.376192 0.411807 B\n0.684168 0.876193 0.588193 B\n0.184168 0.123808 0.411807 B\n0.239381 0.876268 0.920207 B\n0.739381 0.123732 0.079793 B\n0.739381 0.623732 0.920207 B\n0.239381 0.376268 0.079793 B\n0.453423 0.378311 0.580902 B\n0.953423 0.621689 0.419098 B\n0.953423 0.121689 0.580902 B\n0.453423 0.878311 0.419098 B\n0.444666 0.881667 0.755409 B\n0.944666 0.118333 0.244591 B\n0.944666 0.618333 0.755409 B\n0.444666 0.381667 0.244591 B\n0.498682 0.124497 0.914351 B\n0.998682 0.875503 0.085649 B\n0.998682 0.375503 0.914351 B\n0.498682 0.624497 0.085649 B\n0.249167 0.379048 0.747489 B\n0.749167 0.620952 0.252511 B\n0.749167 0.120952 0.747489 B\n0.249167 0.879048 0.252511 B\n0.468960 0.331351 0.615401 O\n0.968960 0.668649 0.384599 O\n0.968960 0.168649 0.615401 O\n0.468960 0.831351 0.384599 O\n0.014640 0.368631 0.731572 O\n0.514640 0.631369 0.268428 O\n0.514640 0.131369 0.731572 O\n0.014640 0.868631 0.268428 O\n0.153039 0.089518 0.561156 O\n0.653039 0.910482 0.438844 O\n0.653039 0.410482 0.561156 O\n0.153039 0.589518 0.438844 O\n0.182048 0.667587 0.553227 O\n0.682048 0.332413 0.446773 O\n0.682048 0.832413 0.553227 O\n0.182048 0.167587 0.446773 O\n0.249277 0.918506 0.775020 O\n0.749277 0.081494 0.224980 O\n0.749277 0.581494 0.775020 O\n0.249277 0.418506 0.224980 O\n0.225044 0.830180 0.885755 O\n0.725044 0.169820 0.114245 O\n0.725044 0.669820 0.885755 O\n0.225044 0.330180 0.114245 O\n0.443324 0.417633 0.728105 O\n0.943324 0.582367 0.271895 O\n0.943324 0.082367 0.728105 O\n0.443324 0.917633 0.271895 O\n0.179664 0.624957 0.771249 O\n0.679664 0.375043 0.228751 O\n0.679664 0.875043 0.771249 O\n0.179664 0.124957 0.228751 O\n0.975059 0.611305 0.935760 O\n0.475059 0.388695 0.064240 O\n0.475059 0.888695 0.935760 O\n0.975059 0.111305 0.064240 O\n0.217937 0.392447 0.565244 O\n0.717937 0.607553 0.434756 O\n0.717937 0.107553 0.565244 O\n0.217937 0.892447 0.434756 O\n0.328543 0.304994 0.507649 O\n0.828543 0.695006 0.492351 O\n0.828543 0.195006 0.507649 O\n0.328543 0.804994 0.492351 O\n0.267321 0.109260 0.897554 O\n0.767321 0.890740 0.102446 O\n0.767321 0.390740 0.897554 O\n0.267321 0.609260 0.102446 O\n0.477776 0.903497 0.606991 O\n0.977776 0.096503 0.393009 O\n0.977776 0.596503 0.606991 O\n0.477776 0.403497 0.393009 O\n0.039448 0.909378 0.939638 O\n0.539448 0.090622 0.060362 O\n0.539448 0.590622 0.939638 O\n0.039448 0.409378 0.060362 O\n0.268164 0.341089 0.783020 O\n0.768164 0.658911 0.216980 O\n0.768164 0.158911 0.783020 O\n0.268164 0.841089 0.216980 O\n0.205551 0.402471 0.895857 O\n0.705551 0.597529 0.104143 O\n0.705551 0.097529 0.895857 O\n0.205551 0.902471 0.104143 O\n0.414418 0.606605 0.605133 O\n0.914418 0.393395 0.394867 O\n0.914418 0.893395 0.605133 O\n0.414418 0.106605 0.394867 O\n0.425312 0.842154 0.720212 O\n0.925312 0.157846 0.279788 O\n0.925312 0.657846 0.720212 O\n0.425312 0.342154 0.279788 O\n0.104933 0.448898 0.671081 O\n0.604933 0.551102 0.328919 O\n0.604933 0.051102 0.671081 O\n0.104933 0.948898 0.328919 O\n0.161170 0.547226 0.992728 O\n0.661170 0.452774 0.007272 O\n0.661170 0.952774 0.992728 O\n0.161170 0.047226 0.007272 O\n0.113188 0.955175 0.661009 O\n0.613188 0.044825 0.338991 O\n0.613188 0.544825 0.661009 O\n0.113188 0.455175 0.338991 O\n0.388412 0.697115 0.824338 O\n0.888412 0.302885 0.175662 O\n0.888412 0.802885 0.824338 O\n0.388412 0.197115 0.175662 O\n0.353700 0.803533 0.992703 O\n0.853700 0.196467 0.007297 O\n0.853700 0.696467 0.992703 O\n0.353700 0.303533 0.007297 O\n0.309249 0.695403 0.663073 O\n0.809249 0.304597 0.336927 O\n0.809249 0.804597 0.663073 O\n0.309249 0.195403 0.336927 O\n0.495149 0.166935 0.949214 O\n0.995149 0.833065 0.050786 O\n0.995149 0.333065 0.949214 O\n0.495149 0.666935 0.050786 O\n0.300123 0.198899 0.678174 O\n0.800123 0.801101 0.321826 O\n0.800123 0.301101 0.678174 O\n0.300123 0.698899 0.321826 O\n0.377719 0.195085 0.839952 O\n0.877719 0.804915 0.160048 O\n0.877719 0.304915 0.839952 O\n0.377719 0.695085 0.160048 O\n0.071420 0.044974 0.841917 O\n0.571420 0.955026 0.158083 O\n0.571420 0.455026 0.841917 O\n0.071420 0.544974 0.158083 O\n0.523464 0.044356 0.508676 O\n0.023464 0.955644 0.491324 O\n0.023464 0.455644 0.508676 O\n0.523464 0.544356 0.491324 O\n0.083002 0.549484 0.831959 O\n0.583002 0.450516 0.168041 O\n0.583002 0.950516 0.831959 O\n0.083002 0.049484 0.168041 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"B",
"O"
],
"chemical_system": "B-Ca-Mg-O",
"density": 2.9137627944647058,
"density_atomic": 0.09513367746185694,
"volume": 2270.48933419612,
"volume_molar": 6.330188131762833,
"formula_full": "Ca24 Mg24 B48 O120",
"formula_reduced": "CaMgB2O5",
"formula_anonymous": "ABC2D5",
"energy": -1676.50526279,
"energy_per_atom": -7.761598438842593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1594.06526279,
"band_gap": 5.3282,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008521,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.883000Z",
"spacegroup": 29
},
{
"id": "mp-1199429",
"created_at": "2022-09-04T14:41:06.912984Z",
"structure_string": "Ca36 Co18 Si36 O126\n1.0\n0.000000 0.000000 5.081583\n23.757563 0.000000 0.000000\n0.000000 23.708002 0.000000\nCa Co Si O\n36 18 36 126\ndirect\n0.499267 0.392413 0.553233 Ca\n0.499267 0.607587 0.446767 Ca\n0.500733 0.892413 0.946767 Ca\n0.500733 0.107587 0.053233 Ca\n0.511940 0.385198 0.892466 Ca\n0.511940 0.614802 0.107534 Ca\n0.488060 0.885198 0.607534 Ca\n0.488060 0.114802 0.392466 Ca\n0.499476 0.444799 0.725573 Ca\n0.499476 0.555201 0.274427 Ca\n0.500524 0.944799 0.774427 Ca\n0.500524 0.055201 0.225573 Ca\n0.486630 0.225155 0.610968 Ca\n0.486630 0.774845 0.389032 Ca\n0.513370 0.725155 0.889032 Ca\n0.513370 0.274845 0.110968 Ca\n0.525502 0.231845 0.950324 Ca\n0.525502 0.768155 0.049676 Ca\n0.474498 0.731845 0.549676 Ca\n0.474498 0.268155 0.450324 Ca\n0.476670 0.284569 0.764822 Ca\n0.476670 0.715431 0.235178 Ca\n0.523330 0.784569 0.735178 Ca\n0.523330 0.215431 0.264822 Ca\n0.478028 0.058956 0.552595 Ca\n0.478028 0.941044 0.447405 Ca\n0.521972 0.558956 0.947405 Ca\n0.521972 0.441044 0.052595 Ca\n0.484927 0.049162 0.898416 Ca\n0.484927 0.950838 0.101584 Ca\n0.515073 0.549162 0.601584 Ca\n0.515073 0.450838 0.398416 Ca\n0.506249 0.097752 0.712202 Ca\n0.506249 0.902248 0.287798 Ca\n0.493751 0.597752 0.787798 Ca\n0.493751 0.402248 0.212202 Ca\n0.005375 0.500000 0.500000 Co\n0.994625 -0.000000 -0.000000 Co\n0.992626 0.493440 0.836322 Co\n0.992626 0.506560 0.163678 Co\n0.007374 0.993440 0.663678 Co\n0.007374 0.006560 0.336322 Co\n0.989320 0.336670 0.661263 Co\n0.989320 0.663330 0.338737 Co\n0.010680 0.836670 0.838737 Co\n0.010680 0.163330 0.161263 Co\n0.989212 0.166331 0.502140 Co\n0.989212 0.833669 0.497860 Co\n0.010788 0.666331 0.997860 Co\n0.010788 0.333669 0.002140 Co\n0.994694 0.165207 0.830292 Co\n0.994694 0.834793 0.169708 Co\n0.005306 0.665207 0.669708 Co\n0.005306 0.334793 0.330292 Co\n0.070114 0.458057 0.620726 Si\n0.070114 0.541943 0.379274 Si\n0.929886 0.958057 0.879274 Si\n0.929886 0.041943 0.120726 Si\n0.083550 0.450877 0.955905 Si\n0.083550 0.549122 0.044095 Si\n0.916450 0.950878 0.544095 Si\n0.916450 0.049122 0.455905 Si\n0.930950 0.373982 0.785431 Si\n0.930950 0.626018 0.214569 Si\n0.069050 0.873982 0.714569 Si\n0.069050 0.126018 0.285431 Si\n0.925450 0.287930 0.541226 Si\n0.925450 0.712070 0.458774 Si\n0.074550 0.787930 0.958774 Si\n0.074550 0.212070 0.041226 Si\n0.956076 0.285283 0.881983 Si\n0.956076 0.714717 0.118017 Si\n0.043924 0.785283 0.618017 Si\n0.043924 0.214717 0.381983 Si\n0.038964 0.216906 0.709957 Si\n0.038964 0.783094 0.290043 Si\n0.961036 0.716906 0.790043 Si\n0.961036 0.283094 0.209957 Si\n0.053127 0.118657 0.622724 Si\n0.053127 0.881343 0.377276 Si\n0.946873 0.618657 0.877276 Si\n0.946873 0.381343 0.122724 Si\n0.050386 0.117382 0.951525 Si\n0.050386 0.882618 0.048475 Si\n0.949614 0.617382 0.548475 Si\n0.949614 0.382618 0.451525 Si\n0.941379 0.044422 0.779651 Si\n0.941379 0.955578 0.220349 Si\n0.058621 0.544422 0.720349 Si\n0.058621 0.455578 0.279651 Si\n0.181732 0.508364 0.664930 O\n0.181732 0.491636 0.335070 O\n0.818268 0.008364 0.835070 O\n0.818268 0.991636 0.164930 O\n0.824602 0.326167 0.485433 O\n0.824602 0.673833 0.514567 O\n0.175398 0.826167 0.014567 O\n0.175398 0.173833 0.985433 O\n0.827992 0.320377 0.826375 O\n0.827992 0.679623 0.173625 O\n0.172008 0.820377 0.673625 O\n0.172008 0.179623 0.326375 O\n0.160733 0.160211 0.675474 O\n0.160733 0.839789 0.324526 O\n0.839267 0.660211 0.824526 O\n0.839267 0.339789 0.175474 O\n0.795557 -0.000000 0.500000 O\n0.204443 0.500000 -0.000000 O\n0.752724 0.457903 0.617665 O\n0.752724 0.542097 0.382335 O\n0.247276 0.957903 0.882335 O\n0.247276 0.042097 0.117665 O\n0.765865 0.449304 0.958053 O\n0.765865 0.550696 0.041947 O\n0.234135 0.949304 0.541947 O\n0.234135 0.050696 0.458053 O\n0.247809 0.375374 0.780880 O\n0.247809 0.624626 0.219120 O\n0.752191 0.875374 0.719120 O\n0.752191 0.124627 0.280880 O\n0.242956 0.284163 0.543173 O\n0.242956 0.715837 0.456827 O\n0.757044 0.784163 0.956827 O\n0.757044 0.215837 0.043173 O\n0.272189 0.291627 0.885554 O\n0.272189 0.708373 0.114446 O\n0.727811 0.791627 0.614446 O\n0.727811 0.208373 0.385554 O\n0.723180 0.221295 0.703125 O\n0.723180 0.778705 0.296875 O\n0.276820 0.721295 0.796875 O\n0.276820 0.278705 0.203125 O\n0.735842 0.115099 0.621051 O\n0.735842 0.884901 0.378949 O\n0.264158 0.615099 0.878949 O\n0.264158 0.384901 0.121051 O\n0.734323 0.113803 0.958540 O\n0.734323 0.886197 0.041460 O\n0.265677 0.613803 0.541460 O\n0.265677 0.386197 0.458540 O\n0.256743 0.037761 0.774568 O\n0.256743 0.962239 0.225432 O\n0.743257 0.537761 0.725432 O\n0.743257 0.462239 0.274568 O\n0.229394 0.475533 0.562733 O\n0.229394 0.524467 0.437267 O\n0.770606 0.975533 0.937267 O\n0.770606 0.024467 0.062733 O\n0.219608 0.400635 0.642266 O\n0.219608 0.599365 0.357734 O\n0.780392 0.900635 0.857734 O\n0.780392 0.099365 0.142266 O\n0.226520 0.466456 0.896129 O\n0.226520 0.533544 0.103871 O\n0.773480 0.966456 0.603871 O\n0.773480 0.033544 0.396129 O\n0.243750 0.395147 0.979090 O\n0.243750 0.604853 0.020910 O\n0.756250 0.895147 0.520910 O\n0.756250 0.104853 0.479090 O\n0.772095 0.361061 0.726167 O\n0.772095 0.638939 0.273833 O\n0.227905 0.861061 0.773833 O\n0.227905 0.138939 0.226167 O\n0.777888 0.428555 0.812888 O\n0.777888 0.571445 0.187112 O\n0.222112 0.928555 0.687112 O\n0.222112 0.071445 0.312888 O\n0.773506 0.317302 0.594892 O\n0.773506 0.682698 0.405108 O\n0.226494 0.817302 0.905108 O\n0.226494 0.182698 0.094892 O\n0.767181 0.228495 0.530020 O\n0.767181 0.771505 0.469980 O\n0.232819 0.728495 0.969980 O\n0.232819 0.271505 0.030020 O\n0.795957 0.314427 0.935763 O\n0.795957 0.685573 0.064237 O\n0.204043 0.814427 0.564237 O\n0.204043 0.185573 0.435763 O\n0.828944 0.222344 0.878378 O\n0.828944 0.777656 0.121622 O\n0.171056 0.722344 0.621622 O\n0.171056 0.277656 0.378378 O\n0.163029 0.213306 0.773276 O\n0.163029 0.786694 0.226724 O\n0.836971 0.713306 0.726724 O\n0.836971 0.286694 0.273276 O\n0.202502 0.269569 0.680144 O\n0.202502 0.730431 0.319856 O\n0.797498 0.769569 0.819856 O\n0.797498 0.230431 0.180144 O\n0.206982 0.144136 0.567210 O\n0.206982 0.855864 0.432790 O\n0.793018 0.644136 0.932790 O\n0.793018 0.355864 0.067210 O\n0.209570 0.059285 0.636121 O\n0.209570 0.940715 0.363879 O\n0.790430 0.559285 0.863879 O\n0.790430 0.440715 0.136121 O\n0.171025 0.119164 0.887791 O\n0.171025 0.880836 0.112209 O\n0.828975 0.619164 0.612209 O\n0.828975 0.380836 0.387791 O\n0.216067 0.065257 0.981869 O\n0.216067 0.934743 0.018131 O\n0.783933 0.565257 0.518131 O\n0.783933 0.434743 0.481869 O\n0.776608 0.015491 0.726714 O\n0.776608 0.984509 0.273286 O\n0.223392 0.515491 0.773286 O\n0.223392 0.484509 0.226714 O\n0.816743 0.107627 0.784403 O\n0.816743 0.892373 0.215597 O\n0.183257 0.607627 0.715597 O\n0.183257 0.392373 0.284403 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Si",
"O"
],
"chemical_system": "Ca-Co-O-Si",
"density": 3.2086777266514117,
"density_atomic": 0.07546713845586353,
"volume": 2862.1729194929817,
"volume_molar": 7.979818611410594,
"formula_full": "Ca36 Co18 Si36 O126",
"formula_reduced": "Ca2CoSi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -1679.98678285,
"energy_per_atom": -7.777716587268519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1563.94078285,
"band_gap": 3.096,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 54.0001085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.369000Z",
"spacegroup": 18
}
]
}