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{
"id": "mp-6120",
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"structure_string": "Sr32 Al48 Mo8 O128\n1.0\n-9.554388 -9.554388 9.501870\n-9.554388 9.554388 -9.501870\n9.554388 -9.554388 -9.501870\nSr Al Mo O\n32 48 8 128\ndirect\n0.505942 0.752971 0.502971 Sr\n0.750000 0.497029 0.002971 Sr\n0.005942 0.002971 0.252971 Sr\n0.250000 0.747029 0.752971 Sr\n0.494058 0.247029 0.497029 Sr\n0.250000 0.502971 0.997029 Sr\n0.994058 0.997029 0.747029 Sr\n0.750000 0.252971 0.247029 Sr\n0.008948 0.504474 0.254474 Sr\n0.750000 0.745526 0.754474 Sr\n0.508948 0.754474 0.004474 Sr\n0.250000 0.995526 0.504474 Sr\n0.991052 0.495526 0.745526 Sr\n0.250000 0.254474 0.245526 Sr\n0.491052 0.245526 0.995526 Sr\n0.750000 0.004474 0.495526 Sr\n0.243348 0.739071 0.241073 Sr\n0.502002 0.497725 0.741073 Sr\n0.743348 0.741073 0.239071 Sr\n0.497998 0.995723 0.739071 Sr\n0.756652 0.260929 0.758927 Sr\n0.497998 0.502275 0.258927 Sr\n0.256652 0.258927 0.760929 Sr\n0.502002 0.004277 0.260929 Sr\n0.997998 0.239071 0.495723 Sr\n0.256652 0.997725 0.995723 Sr\n0.002002 0.241073 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O\n0.674183 0.087864 0.587117 O\n0.000747 0.412883 0.087066 O\n0.674183 0.586318 0.587066 O\n0.500747 0.587066 0.912883 O\n0.325817 0.912136 0.412883 O\n0.174183 0.087117 0.587864 O\n0.500747 0.913682 0.087864 O\n0.825817 0.912934 0.913682 O\n0.000747 0.587864 0.413682 O\n0.825817 0.912883 0.412136 O\n0.499253 0.086318 0.912136 O\n0.174183 0.087066 0.086318 O\n0.999253 0.412136 0.586318 O\n0.856971 0.427533 0.927238 O\n0.499705 0.570267 0.427238 O\n0.356971 0.427238 0.927533 O\n0.500295 0.070562 0.427533 O\n0.143029 0.572467 0.072762 O\n0.500295 0.429733 0.572762 O\n0.643029 0.572762 0.072467 O\n0.499705 0.929438 0.572467 O\n0.000295 0.927533 0.570562 O\n0.643029 0.070267 0.070562 O\n0.999705 0.927238 0.070267 O\n0.143029 0.570562 0.570267 O\n0.999705 0.072467 0.429438 O\n0.356971 0.929733 0.929438 O\n0.000295 0.072762 0.929733 O\n0.856971 0.429438 0.429733 O\n0.837162 0.587360 0.926949 O\n0.339588 0.589786 0.426949 O\n0.337162 0.426949 0.087360 O\n0.660412 0.250198 0.587360 O\n0.162838 0.412640 0.073051 O\n0.660412 0.410214 0.573051 O\n0.662838 0.573051 0.912640 O\n0.339588 0.749802 0.412640 O\n0.160412 0.087360 0.750198 O\n0.662838 0.089786 0.250198 O\n0.839588 0.926949 0.089786 O\n0.162838 0.750198 0.589786 O\n0.839588 0.912640 0.249802 O\n0.337162 0.910214 0.749802 O\n0.160412 0.073051 0.910214 O\n0.837162 0.249802 0.410214 O\n0.830875 0.410586 0.080479 O\n0.669893 0.749604 0.580479 O\n0.330875 0.580479 0.910586 O\n0.330107 0.079711 0.410586 O\n0.169125 0.589414 0.919521 O\n0.330107 0.250396 0.419521 O\n0.669125 0.419521 0.089414 O\n0.669893 0.920289 0.589414 O\n0.830107 0.910586 0.579711 O\n0.669125 0.249604 0.079711 O\n0.169893 0.080479 0.249604 O\n0.169125 0.579711 0.749604 O\n0.169893 0.089414 0.420289 O\n0.330875 0.750396 0.920289 O\n0.830107 0.919521 0.750396 O\n0.830875 0.420289 0.250396 O\n0.169775 0.749990 0.081225 O\n0.331236 0.411450 0.581225 O\n0.669775 0.581225 0.249990 O\n0.668764 0.080215 0.749990 O\n0.830225 0.250010 0.918775 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O\n0.944909 0.174073 0.616947 O\n0.442874 0.172038 0.116947 O\n0.057126 0.383053 0.327962 O\n0.944909 0.770836 0.827962 O\n0.942874 0.325927 0.770836 O\n0.444909 0.327962 0.270836 O\n0.942874 0.616947 0.672038 O\n0.055091 0.229164 0.172038 O\n0.057126 0.674073 0.229164 O\n0.555091 0.672038 0.729164 O\n0.369063 0.693838 0.171416 O\n0.477578 0.302353 0.671416 O\n0.869063 0.671416 0.193838 O\n0.522422 0.824774 0.693838 O\n0.630937 0.306162 0.828584 O\n0.522422 0.697647 0.328584 O\n0.130937 0.328584 0.806162 O\n0.477578 0.175226 0.306162 O\n0.022422 0.193838 0.324774 O\n0.130937 0.802353 0.824774 O\n0.977578 0.171416 0.802353 O\n0.630937 0.324774 0.302353 O\n0.977578 0.806162 0.675226 O\n0.869063 0.197647 0.175226 O\n0.022422 0.828584 0.197647 O\n0.369063 0.675226 0.697647 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Sr",
"Al",
"Mo",
"O"
],
"chemical_system": "Al-Mo-O-Sr",
"density": 3.309242467764618,
"density_atomic": 0.06225567235702281,
"volume": 3469.56336382148,
"volume_molar": 9.673240255866688,
"formula_full": "Sr32 Al48 Mo8 O128",
"formula_reduced": "Sr4Al6MoO16",
"formula_anonymous": "AB4C6D16",
"energy": -1665.5713508299998,
"energy_per_atom": -7.710978476064814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1552.01935083,
"band_gap": 3.5625,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.100000Z",
"spacegroup": 142
},
{
"id": "mp-1204652",
"created_at": "2022-09-04T14:44:24.641573Z",
"structure_string": "B12 H120 C36 N18 Cl30\n1.0\n-5.183547 -8.978167 -0.000000\n-5.183547 8.978167 0.000000\n-0.000000 0.000000 -31.329622\nB H C N Cl\n12 120 36 18 30\ndirect\n0.300788 0.612677 0.437486 B\n0.387323 0.688111 0.770820 B\n0.311889 0.699212 0.104153 B\n0.699211 0.311889 0.229180 B\n0.688111 0.387322 0.562514 B\n0.612678 0.300789 0.895847 B\n0.395479 0.716118 0.391540 B\n0.283882 0.679360 0.724874 B\n0.320640 0.604521 0.058207 B\n0.604519 0.320638 0.275127 B\n0.679362 0.283881 0.608461 B\n0.716119 0.395481 0.941794 B\n0.165566 0.920019 0.439944 H\n0.079981 0.245547 0.773278 H\n0.754453 0.834434 0.106611 H\n0.834441 0.754466 0.226723 H\n0.245534 0.079975 0.560057 H\n0.920025 0.165559 0.893390 H\n0.069342 0.824261 0.393903 H\n0.175739 0.245081 0.727237 H\n0.754919 0.930658 0.060570 H\n0.930657 0.754917 0.272763 H\n0.245083 0.175741 0.606097 H\n0.824259 0.069343 0.939430 H\n0.560202 0.821752 0.516972 H\n0.178248 0.738450 0.850306 H\n0.261550 0.439798 0.183639 H\n0.439797 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C\n0.100757 0.161155 0.557576 C\n0.838845 0.939602 0.890909 C\n0.120809 0.043748 0.395810 C\n0.956252 0.077061 0.729144 C\n0.922939 0.879191 0.062477 C\n0.879197 0.922944 0.270858 C\n0.077056 0.956253 0.604192 C\n0.043747 0.120803 0.937525 C\n0.371068 0.687209 0.480547 N\n0.312791 0.683859 0.813881 N\n0.316141 0.628932 0.147214 N\n0.628932 0.316144 0.186119 N\n0.683856 0.312788 0.519453 N\n0.687212 0.371068 0.852786 N\n0.323115 0.647426 0.348255 N\n0.352574 0.675689 0.681589 N\n0.324311 0.676885 0.014922 N\n0.676884 0.324309 0.318411 N\n0.675691 0.352575 0.651745 N\n0.647425 0.323116 0.985078 N\n0.080864 0.901124 0.417853 N\n0.098876 0.179740 0.751187 N\n0.820260 0.919136 0.084520 N\n0.919144 0.820265 0.248816 N\n0.179735 0.098879 0.582150 N\n0.901121 0.080856 0.915483 N\n0.312198 0.433350 0.443009 Cl\n0.566650 0.878847 0.776343 Cl\n0.121153 0.687802 0.109676 Cl\n0.687799 0.121153 0.223656 Cl\n0.878847 0.566646 0.556990 Cl\n0.433354 0.312201 0.890323 Cl\n0.099941 0.559933 0.436143 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"elements": [
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"density": 1.1381889167842298,
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"elements": [
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{
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{
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{
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{
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"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-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 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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 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"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,
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"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
}
]
}