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{
"id": "mp-1017309",
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"structure_string": "Na2 Mg12 Cr2\n1.0\n5.137179 0.000000 0.000000\n0.000000 6.427058 0.000000\n0.000000 0.000000 10.981150\nNa Mg Cr\n2 12 2\ndirect\n0.500000 0.000000 0.833856 Na\n0.500000 0.500000 0.333856 Na\n0.500000 0.250179 0.583291 Mg\n0.500000 0.749821 0.583291 Mg\n0.000000 0.239043 0.415284 Mg\n0.000000 0.760957 0.415284 Mg\n0.000000 0.000000 0.664343 Mg\n0.000000 0.000000 0.171182 Mg\n0.500000 0.750179 0.083291 Mg\n0.500000 0.249821 0.083291 Mg\n0.000000 0.739043 0.915284 Mg\n0.000000 0.260957 0.915284 Mg\n0.000000 0.500000 0.164343 Mg\n0.000000 0.500000 0.671182 Mg\n0.500000 0.000000 0.333474 Cr\n0.500000 0.500000 0.833474 Cr\n",
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{
"id": "mp-1017314",
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{
"id": "mp-1017317",
"created_at": "2022-09-04T14:43:03.865913Z",
"structure_string": "Na2 Mg12 Cr2\n1.0\n5.192229 0.000000 0.000000\n0.000000 6.363031 0.000000\n0.000000 0.000000 11.071341\nNa Mg Cr\n2 12 2\ndirect\n0.000000 0.500000 0.331764 Na\n0.000000 0.000000 0.831764 Na\n0.000000 0.741793 0.086740 Mg\n0.000000 0.258207 0.086740 Mg\n0.000000 0.000000 0.333121 Mg\n0.500000 0.247440 0.417756 Mg\n0.500000 0.752560 0.417756 Mg\n0.500000 0.000000 0.166110 Mg\n0.000000 0.241793 0.586740 Mg\n0.000000 0.758207 0.586740 Mg\n0.000000 0.500000 0.833121 Mg\n0.500000 0.747440 0.917756 Mg\n0.500000 0.252560 0.917756 Mg\n0.500000 0.500000 0.666110 Mg\n0.500000 0.500000 0.160013 Cr\n0.500000 0.000000 0.660013 Cr\n",
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{
"id": "mp-1017318",
"created_at": "2022-09-04T14:46:36.563121Z",
"structure_string": "Ba2 Na2 Mg12\n1.0\n5.400281 0.000000 0.000000\n0.000000 6.999456 0.000000\n0.000000 0.000000 12.301344\nBa Na Mg\n2 2 12\ndirect\n0.500000 0.500000 0.168954 Ba\n0.500000 0.000000 0.668954 Ba\n0.000000 0.500000 0.343917 Na\n0.000000 0.000000 0.843917 Na\n0.000000 0.770939 0.075438 Mg\n0.000000 0.229061 0.075438 Mg\n0.000000 0.000000 0.331898 Mg\n0.500000 0.249286 0.422113 Mg\n0.500000 0.750714 0.422113 Mg\n0.500000 0.000000 0.160130 Mg\n0.000000 0.270939 0.575438 Mg\n0.000000 0.729061 0.575438 Mg\n0.000000 0.500000 0.831898 Mg\n0.500000 0.749286 0.922113 Mg\n0.500000 0.250714 0.922113 Mg\n0.500000 0.500000 0.660130 Mg\n",
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{
"id": "mp-1017320",
"created_at": "2022-09-04T14:45:57.858503Z",
"structure_string": "Hf2 Mg12 Si2\n1.0\n5.100973 0.000000 0.000000\n0.000000 5.858202 0.000000\n0.000000 0.000000 11.121121\nHf Mg Si\n2 12 2\ndirect\n0.500000 0.500000 0.174840 Hf\n0.500000 0.000000 0.674840 Hf\n0.500000 0.250432 0.422018 Mg\n0.500000 0.749568 0.422018 Mg\n0.000000 0.748612 0.079996 Mg\n0.000000 0.251388 0.079996 Mg\n0.000000 0.000000 0.322741 Mg\n0.000000 0.500000 0.331134 Mg\n0.500000 0.750432 0.922018 Mg\n0.500000 0.249568 0.922018 Mg\n0.000000 0.248612 0.579996 Mg\n0.000000 0.751388 0.579996 Mg\n0.000000 0.500000 0.822741 Mg\n0.000000 0.000000 0.831134 Mg\n0.500000 0.000000 0.167254 Si\n0.500000 0.500000 0.667254 Si\n",
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"density": 3.521728220380433,
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{
"id": "mp-1017321",
"created_at": "2022-09-04T14:42:15.208100Z",
"structure_string": "Na2 Mg12 Mo2\n1.0\n4.353324 0.000000 0.000000\n0.000000 8.832559 0.000000\n0.000000 0.000000 8.898605\nNa Mg Mo\n2 12 2\ndirect\n0.500000 0.000000 0.870517 Na\n0.500000 0.500000 0.370517 Na\n0.500000 0.252948 0.624899 Mg\n0.500000 0.747052 0.624899 Mg\n0.000000 0.231985 0.375992 Mg\n0.000000 0.768015 0.375992 Mg\n0.000000 0.000000 0.602636 Mg\n0.000000 0.000000 0.148653 Mg\n0.500000 0.752948 0.124899 Mg\n0.500000 0.247052 0.124899 Mg\n0.000000 0.731985 0.875992 Mg\n0.000000 0.268015 0.875992 Mg\n0.000000 0.500000 0.102636 Mg\n0.000000 0.500000 0.648653 Mg\n0.500000 0.000000 0.376416 Mo\n0.500000 0.500000 0.876416 Mo\n",
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{
"id": "mp-1017322",
"created_at": "2022-09-04T14:40:23.072001Z",
"structure_string": "Mg12 Si2 Bi2\n1.0\n5.198879 0.000000 0.000000\n0.000000 6.411991 0.000000\n0.000000 0.000000 10.940158\nMg Si Bi\n12 2 2\ndirect\n0.500000 0.249892 0.583805 Mg\n0.500000 0.750108 0.583805 Mg\n0.000000 0.260246 0.416629 Mg\n0.000000 0.739754 0.416629 Mg\n0.000000 0.000000 0.669961 Mg\n0.000000 0.000000 0.163974 Mg\n0.500000 0.749892 0.083805 Mg\n0.500000 0.250108 0.083805 Mg\n0.000000 0.760246 0.916629 Mg\n0.000000 0.239754 0.916629 Mg\n0.000000 0.500000 0.169961 Mg\n0.000000 0.500000 0.663974 Mg\n0.500000 0.000000 0.832156 Si\n0.500000 0.500000 0.332156 Si\n0.500000 0.000000 0.333042 Bi\n0.500000 0.500000 0.833042 Bi\n",
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{
"id": "mp-1017323",
"created_at": "2022-09-04T14:39:46.765297Z",
"structure_string": "Cs2 Rb2 Mg12\n1.0\n5.436629 0.000000 0.000000\n0.000000 8.182370 0.000000\n0.000000 0.000000 12.496405\nCs Rb Mg\n2 2 12\ndirect\n0.000000 0.000000 0.661498 Cs\n0.000000 0.500000 0.161498 Cs\n0.500000 0.000000 0.842069 Rb\n0.500000 0.500000 0.342069 Rb\n0.500000 0.309935 0.590681 Mg\n0.500000 0.690065 0.590681 Mg\n0.500000 0.000000 0.334019 Mg\n0.000000 0.191933 0.407809 Mg\n0.000000 0.808067 0.407809 Mg\n0.000000 0.000000 0.165434 Mg\n0.500000 0.809935 0.090681 Mg\n0.500000 0.190065 0.090681 Mg\n0.500000 0.500000 0.834019 Mg\n0.000000 0.691933 0.907809 Mg\n0.000000 0.308067 0.907809 Mg\n0.000000 0.500000 0.665434 Mg\n",
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{
"id": "mp-1017325",
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"structure_string": "Na2 Mg12 Mo2\n1.0\n5.060766 0.000000 0.000000\n0.000000 6.330739 0.000000\n0.000000 0.000000 10.806631\nNa Mg Mo\n2 12 2\ndirect\n0.000000 0.500000 0.335046 Na\n0.000000 0.000000 0.835046 Na\n0.000000 0.267099 0.092480 Mg\n0.000000 0.732901 0.092480 Mg\n0.000000 0.500000 0.834814 Mg\n0.500000 0.251196 0.915691 Mg\n0.500000 0.748804 0.915691 Mg\n0.500000 0.500000 0.662613 Mg\n0.000000 0.767099 0.592480 Mg\n0.000000 0.232901 0.592480 Mg\n0.000000 0.000000 0.334814 Mg\n0.500000 0.751196 0.415691 Mg\n0.500000 0.248804 0.415691 Mg\n0.500000 0.000000 0.162613 Mg\n0.500000 0.500000 0.151184 Mo\n0.500000 0.000000 0.651184 Mo\n",
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{
"id": "mp-1017330",
"created_at": "2022-09-04T14:41:19.962767Z",
"structure_string": "Mg12 Si2 Bi2\n1.0\n5.108300 0.000000 0.000000\n0.000000 6.095086 0.000000\n0.000000 0.000000 11.849585\nMg Si Bi\n12 2 2\ndirect\n0.000000 0.756297 0.078438 Mg\n0.000000 0.243703 0.078438 Mg\n0.000000 0.000000 0.325309 Mg\n0.500000 0.257310 0.406740 Mg\n0.500000 0.742690 0.406740 Mg\n0.500000 0.000000 0.173420 Mg\n0.000000 0.256297 0.578438 Mg\n0.000000 0.743703 0.578438 Mg\n0.000000 0.500000 0.825309 Mg\n0.500000 0.757310 0.906740 Mg\n0.500000 0.242690 0.906740 Mg\n0.500000 0.500000 0.673420 Mg\n0.000000 0.500000 0.378419 Si\n0.000000 0.000000 0.878419 Si\n0.500000 0.500000 0.152496 Bi\n0.500000 0.000000 0.652496 Bi\n",
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{
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"structure_string": "Na2 Mg12 W2\n1.0\n4.424878 0.000000 0.000000\n0.000000 8.729002 0.000000\n0.000000 0.000000 8.775380\nNa Mg W\n2 12 2\ndirect\n0.500000 0.500000 0.370779 Na\n0.500000 0.000000 0.870779 Na\n0.500000 0.753494 0.126023 Mg\n0.500000 0.246506 0.126023 Mg\n0.000000 0.728400 0.875510 Mg\n0.000000 0.271600 0.875510 Mg\n0.000000 0.500000 0.106620 Mg\n0.000000 0.500000 0.642857 Mg\n0.500000 0.253494 0.626023 Mg\n0.500000 0.746506 0.626023 Mg\n0.000000 0.228400 0.375510 Mg\n0.000000 0.771600 0.375510 Mg\n0.000000 0.000000 0.606620 Mg\n0.000000 0.000000 0.142857 Mg\n0.500000 0.500000 0.876682 W\n0.500000 0.000000 0.376682 W\n",
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"id": "mp-1017340",
"created_at": "2022-09-04T14:42:13.894893Z",
"structure_string": "Na2 Mg12 C2\n1.0\n3.688589 0.000000 0.000000\n0.000000 6.877240 0.000000\n0.000000 0.000000 14.579131\nNa Mg C\n2 12 2\ndirect\n0.000000 0.500000 0.314961 Na\n0.000000 0.000000 0.814961 Na\n0.000000 0.311788 0.107046 Mg\n0.000000 0.688212 0.107046 Mg\n0.000000 0.000000 0.321074 Mg\n0.500000 0.776874 0.454103 Mg\n0.500000 0.223126 0.454103 Mg\n0.500000 0.000000 0.161122 Mg\n0.000000 0.811788 0.607046 Mg\n0.000000 0.188212 0.607046 Mg\n0.000000 0.500000 0.821074 Mg\n0.500000 0.276874 0.954103 Mg\n0.500000 0.723126 0.954103 Mg\n0.500000 0.500000 0.661122 Mg\n0.500000 0.500000 0.080544 C\n0.500000 0.000000 0.580544 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"C"
],
"chemical_system": "C-Mg-Na",
"density": 1.6238451663688536,
"density_atomic": 0.043262727599545504,
"volume": 369.8333620594021,
"volume_molar": 13.919928525411018,
"formula_full": "Na2 Mg12 C2",
"formula_reduced": "NaMg6C",
"formula_anonymous": "ABC6",
"energy": -33.79757874,
"energy_per_atom": -2.11234867125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.79757874,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.294000Z",
"spacegroup": 38
}
]
}