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{
"id": "mp-1213504",
"created_at": "2022-09-04T14:48:10.798599Z",
"structure_string": "Fe12 P8 H12 O32\n1.0\n8.560886 0.000000 0.000000\n0.000000 9.307052 0.000000\n0.000000 0.000000 9.654731\nFe P H O\n12 8 12 32\ndirect\n0.487763 0.073311 0.280957 Fe\n0.512237 0.073311 0.719043 Fe\n0.012237 0.573311 0.280957 Fe\n0.987763 0.573311 0.719043 Fe\n0.132127 0.978249 0.346815 Fe\n0.867873 0.978249 0.653185 Fe\n0.367873 0.478249 0.346815 Fe\n0.632127 0.478249 0.653185 Fe\n0.134944 0.133969 0.845073 Fe\n0.865056 0.133969 0.154927 Fe\n0.365056 0.633969 0.845073 Fe\n0.634944 0.633969 0.154927 Fe\n0.283333 0.351696 0.643098 P\n0.716667 0.351696 0.356902 P\n0.216667 0.851696 0.643098 P\n0.783333 0.851696 0.356902 P\n0.209752 0.275612 0.152539 P\n0.790248 0.275612 0.847461 P\n0.290248 0.775612 0.152539 P\n0.709752 0.775612 0.847461 P\n0.000000 0.059633 0.500000 H\n0.500000 0.559634 0.500000 H\n0.266756 0.081817 0.420859 H\n0.733244 0.081817 0.579141 H\n0.233244 0.581817 0.420859 H\n0.766756 0.581817 0.579141 H\n0.612522 0.494071 0.027899 H\n0.387478 0.494071 0.972101 H\n0.887478 0.994071 0.027899 H\n0.112522 0.994071 0.972101 H\n0.000000 0.996347 0.000000 H\n0.500000 0.496347 0.000000 H\n0.192030 0.270593 0.994756 O\n0.807970 0.270593 0.005244 O\n0.307970 0.770593 0.994756 O\n0.692030 0.770593 0.005244 O\n0.307037 0.201913 0.715100 O\n0.692963 0.201913 0.284900 O\n0.192963 0.701913 0.715100 O\n0.807037 0.701913 0.284900 O\n0.183796 0.434309 0.205723 O\n0.816204 0.434309 0.794277 O\n0.316204 0.934309 0.205723 O\n0.683796 0.934309 0.794277 O\n0.089358 0.169137 0.218843 O\n0.910642 0.169137 0.781157 O\n0.410642 0.669137 0.218843 O\n0.589358 0.669137 0.781157 O\n0.596404 0.459527 0.289975 O\n0.403596 0.459527 0.710025 O\n0.903596 0.959527 0.289975 O\n0.096404 0.959527 0.710025 O\n0.322802 0.331662 0.488651 O\n0.677198 0.331662 0.511349 O\n0.177198 0.831662 0.488651 O\n0.822802 0.831662 0.511349 O\n0.376115 0.243386 0.204911 O\n0.623885 0.243386 0.795089 O\n0.123885 0.743386 0.204911 O\n0.876115 0.743386 0.795089 O\n0.117762 0.405258 0.669714 O\n0.882238 0.405258 0.330286 O\n0.382238 0.905258 0.669714 O\n0.617762 0.905258 0.330286 O\n",
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"formula_full": "Fe12 P8 H12 O32",
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"energy": -447.24413587,
"energy_per_atom": -6.98818962296875,
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"updated_at": "2021-11-28T01:38:32.871000Z",
"spacegroup": 30
},
{
"id": "mp-1222917",
"created_at": "2022-09-04T14:48:07.991179Z",
"structure_string": "La1 Gd3 Cl4 O4\n1.0\n3.984983 -6.919679 0.000000\n3.984983 6.919679 0.000000\n0.000000 0.000000 3.985996\nLa Gd Cl O\n1 3 4 4\ndirect\n0.159636 0.840364 0.000000 La\n0.668242 0.331758 0.000000 Gd\n0.583852 0.915660 0.500000 Gd\n0.084340 0.416148 0.500000 Gd\n0.934021 0.065979 0.000000 Cl\n0.433179 0.566821 0.000000 Cl\n0.807523 0.677318 0.500000 Cl\n0.322682 0.192477 0.500000 Cl\n0.251872 0.748128 0.500000 O\n0.751286 0.248714 0.500000 O\n0.997658 0.494291 0.000000 O\n0.505709 0.002342 0.000000 O\n",
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Gd-La-O",
"density": 6.167475478925528,
"density_atomic": 0.05458860178418638,
"volume": 219.8261103561778,
"volume_molar": 11.031864827401638,
"formula_full": "La1 Gd3 Cl4 O4",
"formula_reduced": "LaGd3(ClO)4",
"formula_anonymous": "AB3C4D4",
"energy": -116.40445142,
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"updated_at": "2021-11-28T01:38:25.146000Z",
"spacegroup": 38
},
{
"id": "mp-1275794",
"created_at": "2022-09-04T14:48:10.965742Z",
"structure_string": "Li2 Fe4 O2 F6\n1.0\n0.004760 -0.007479 5.202719\n-0.015647 6.113057 -0.008854\n-5.340020 3.070044 -0.007262\nLi Fe O F\n2 4 2 6\ndirect\n0.026554 0.665749 0.669410 Li\n0.973425 0.334290 0.330557 Li\n0.500112 0.499873 0.000169 Fe\n0.999797 0.999964 0.000056 Fe\n0.499991 0.499890 0.500017 Fe\n0.500175 0.000072 0.499920 Fe\n0.663482 0.664249 0.670038 O\n0.336491 0.335789 0.329934 O\n0.782120 0.175270 0.650206 F\n0.217866 0.824775 0.349756 F\n0.215349 0.336181 0.829324 F\n0.218040 0.830875 0.826545 F\n0.784649 0.663860 0.170642 F\n0.781948 0.169165 0.173427 F\n",
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"F"
],
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"density_atomic": 0.0825537879540857,
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"formula_full": "Li2 Fe4 O2 F6",
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"spacegroup": 164
},
{
"id": "mp-14384",
"created_at": "2022-09-04T14:48:09.811790Z",
"structure_string": "Ba18 Ho6 B18 O54\n1.0\n4.746960 -8.221975 0.000000\n4.746960 8.221975 0.000000\n0.000000 0.000000 18.041609\nBa Ho B O\n18 6 18 54\ndirect\n0.682650 0.682650 0.868655 Ba\n0.000000 0.682650 0.368655 Ba\n0.682650 0.000000 0.368655 Ba\n0.317350 0.000000 0.868655 Ba\n0.000000 0.317350 0.868655 Ba\n0.317350 0.317350 0.368655 Ba\n0.651639 0.651639 0.630082 Ba\n0.000000 0.651639 0.130082 Ba\n0.651639 0.000000 0.130082 Ba\n0.348361 0.000000 0.630082 Ba\n0.000000 0.348361 0.630082 Ba\n0.348361 0.348361 0.130082 Ba\n0.333333 0.666667 0.276657 Ba\n0.666667 0.333333 0.776657 Ba\n0.333333 0.666667 0.776657 Ba\n0.666667 0.333333 0.276657 Ba\n0.000000 0.000000 0.715989 Ba\n0.000000 0.000000 0.215989 Ba\n0.333333 0.666667 0.996346 Ho\n0.666667 0.333333 0.496346 Ho\n0.333333 0.666667 0.496346 Ho\n0.666667 0.333333 0.996346 Ho\n0.000000 0.000000 0.502270 Ho\n0.000000 0.000000 0.002270 Ho\n0.659855 0.659855 0.420496 B\n0.000000 0.659855 0.920496 B\n0.659855 0.000000 0.920496 B\n0.340145 0.000000 0.420496 B\n0.000000 0.340145 0.420496 B\n0.340145 0.340145 0.920496 B\n0.667389 0.667389 0.248464 B\n0.000000 0.667389 0.748464 B\n0.667389 0.000000 0.748464 B\n0.332611 0.000000 0.248464 B\n0.000000 0.332611 0.248464 B\n0.332611 0.332611 0.748464 B\n0.673743 0.673743 0.073015 B\n0.000000 0.673743 0.573015 B\n0.673743 0.000000 0.573015 B\n0.326257 0.000000 0.073015 B\n0.000000 0.326257 0.073015 B\n0.326257 0.326257 0.573015 B\n0.805819 0.805819 0.430351 O\n0.000000 0.805819 0.930351 O\n0.805819 0.000000 0.930351 O\n0.194181 0.000000 0.430351 O\n0.000000 0.194181 0.430351 O\n0.194181 0.194181 0.930351 O\n0.660994 0.146853 0.915238 O\n0.853147 0.514141 0.915238 O\n0.485859 0.339006 0.915238 O\n0.514141 0.660994 0.415238 O\n0.339006 0.853147 0.415238 O\n0.146853 0.485859 0.415238 O\n0.660994 0.514141 0.415238 O\n0.146853 0.660994 0.915238 O\n0.514141 0.853147 0.915238 O\n0.485859 0.146853 0.415238 O\n0.853147 0.339006 0.415238 O\n0.339006 0.485859 0.915238 O\n0.520361 0.520361 0.248206 O\n0.000000 0.520361 0.748206 O\n0.520361 0.000000 0.748206 O\n0.479639 0.000000 0.248206 O\n0.000000 0.479639 0.248206 O\n0.479639 0.479639 0.748206 O\n0.814312 0.147029 0.748935 O\n0.852971 0.667283 0.748935 O\n0.332717 0.185688 0.748935 O\n0.667283 0.814312 0.248935 O\n0.185688 0.852971 0.248935 O\n0.147029 0.332717 0.248935 O\n0.814312 0.667283 0.248935 O\n0.147029 0.814312 0.748935 O\n0.667283 0.852971 0.748935 O\n0.332717 0.147029 0.248935 O\n0.852971 0.185688 0.248935 O\n0.185688 0.332717 0.748935 O\n0.673901 0.146248 0.568262 O\n0.853752 0.527653 0.568262 O\n0.472347 0.326099 0.568262 O\n0.527653 0.673901 0.068262 O\n0.326099 0.853752 0.068262 O\n0.146248 0.472347 0.068262 O\n0.673901 0.527653 0.068262 O\n0.146248 0.673901 0.568262 O\n0.527653 0.853752 0.568262 O\n0.472347 0.146248 0.068262 O\n0.853752 0.326099 0.068262 O\n0.326099 0.472347 0.568262 O\n0.818968 0.818968 0.082839 O\n0.000000 0.818968 0.582839 O\n0.818968 0.000000 0.582839 O\n0.181032 0.000000 0.082839 O\n0.000000 0.181032 0.082839 O\n0.181032 0.181032 0.582839 O\n",
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"volume": 1408.3058595372631,
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"formula_full": "Ba18 Ho6 B18 O54",
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"spacegroup": 185
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{
"id": "mp-555502",
"created_at": "2022-09-04T14:48:14.927090Z",
"structure_string": "Pr20 Ti16 Fe4 O68\n1.0\n5.540644 0.000000 0.000000\n0.000000 7.786516 0.000000\n0.000000 3.921189 31.918929\nPr Ti Fe O\n20 16 4 68\ndirect\n0.481417 0.211249 0.580168 Pr\n0.981417 0.788751 0.919832 Pr\n0.954582 0.645469 0.700408 Pr\n0.045418 0.354531 0.299592 Pr\n0.386668 0.856506 0.779279 Pr\n0.001053 0.701148 0.095503 Pr\n0.992207 0.745412 0.507295 Pr\n0.498947 0.701148 0.595503 Pr\n0.998947 0.298852 0.904497 Pr\n0.507793 0.745412 0.007295 Pr\n0.501053 0.298852 0.404497 Pr\n0.492207 0.254588 0.992705 Pr\n0.018583 0.211249 0.080168 Pr\n0.007793 0.254588 0.492705 Pr\n0.454582 0.354531 0.799592 Pr\n0.613332 0.143494 0.220721 Pr\n0.545418 0.645469 0.200408 Pr\n0.886668 0.143494 0.720721 Pr\n0.113332 0.856506 0.279279 Pr\n0.518583 0.788751 0.419832 Pr\n0.984311 0.954860 0.593087 Ti\n0.012761 0.546154 0.405935 Ti\n0.515689 0.954860 0.093087 Ti\n0.445830 0.409062 0.678813 Ti\n0.456359 0.924015 0.676180 Ti\n0.554170 0.590938 0.321187 Ti\n0.043641 0.924015 0.176180 Ti\n0.484311 0.045140 0.906913 Ti\n0.487239 0.546154 0.905935 Ti\n0.945830 0.590938 0.821187 Ti\n0.512761 0.453846 0.094065 Ti\n0.015689 0.045140 0.406913 Ti\n0.987239 0.453846 0.594065 Ti\n0.054170 0.409062 0.178813 Ti\n0.543641 0.075985 0.323820 Ti\n0.956359 0.075985 0.823820 Ti\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.188362 0.917930 0.711090 O\n0.417606 0.751664 0.496991 O\n0.845174 0.406847 0.225656 O\n0.107895 0.662934 0.170673 O\n0.827143 0.867620 0.220356 O\n0.811638 0.082070 0.288910 O\n0.281434 0.488020 0.447626 O\n0.213574 0.127537 0.362495 O\n0.582394 0.248336 0.503009 O\n0.172857 0.132380 0.779644 O\n0.701967 0.036603 0.380194 O\n0.298033 0.963397 0.619806 O\n0.291643 0.508444 0.861487 O\n0.708357 0.491556 0.138513 O\n0.280811 0.064635 0.448065 O\n0.286426 0.127537 0.862495 O\n0.337389 0.370125 0.204085 O\n0.719189 0.935365 0.551935 O\n0.327143 0.132380 0.279644 O\n0.162611 0.370125 0.704085 O\n0.662611 0.629875 0.795915 O\n0.922695 0.204389 0.591151 O\n0.780811 0.935365 0.051935 O\n0.791643 0.491556 0.638513 O\n0.311638 0.917930 0.211090 O\n0.786426 0.872463 0.637505 O\n0.082394 0.751664 0.996991 O\n0.789766 0.972900 0.462905 O\n0.798033 0.036603 0.880194 O\n0.688362 0.082070 0.788910 O\n0.201967 0.963397 0.119806 O\n0.301422 0.417599 0.619144 O\n0.210234 0.027100 0.537095 O\n0.043803 0.834948 0.829253 O\n0.289766 0.027100 0.037095 O\n0.208357 0.508444 0.361487 O\n0.392105 0.662934 0.670673 O\n0.607895 0.337066 0.329327 O\n0.077305 0.795611 0.408849 O\n0.577305 0.204389 0.091151 O\n0.289837 0.436777 0.036738 O\n0.718566 0.511980 0.552374 O\n0.801422 0.582401 0.880856 O\n0.570608 0.290998 0.917761 O\n0.789837 0.563223 0.463262 O\n0.345174 0.593153 0.274344 O\n0.198578 0.417599 0.119144 O\n0.929392 0.290998 0.417761 O\n0.422695 0.795611 0.908849 O\n0.218566 0.488020 0.947626 O\n0.837389 0.629875 0.295915 O\n0.070608 0.709002 0.582239 O\n0.781434 0.511980 0.052374 O\n0.956197 0.165052 0.170747 O\n0.429392 0.709002 0.082239 O\n0.710163 0.563223 0.963262 O\n0.672857 0.867620 0.720356 O\n0.219189 0.064635 0.948065 O\n0.654826 0.406847 0.725656 O\n0.710234 0.972900 0.962905 O\n0.210163 0.436777 0.536738 O\n0.892105 0.337066 0.829327 O\n0.713574 0.872463 0.137505 O\n0.154826 0.593153 0.774344 O\n0.917606 0.248336 0.003009 O\n0.698578 0.582401 0.380856 O\n0.456197 0.834948 0.329253 O\n0.543803 0.165052 0.670747 O\n",
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{
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"structure_string": "Li1 Cu3 Si2 O6\n1.0\n4.189461 2.421437 0.000000\n-4.189461 2.421437 0.000000\n0.000000 1.611572 5.680502\nLi Cu Si O\n1 3 2 6\ndirect\n0.500000 0.500000 0.000000 Li\n0.668855 0.331145 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.331145 0.668855 0.500000 Cu\n0.166684 0.833316 0.000000 Si\n0.833316 0.166684 0.000000 Si\n0.555415 0.186340 0.830969 O\n0.072485 0.072485 0.169952 O\n0.927515 0.927515 0.830048 O\n0.813660 0.444585 0.169031 O\n0.444585 0.813660 0.169031 O\n0.186340 0.555415 0.830969 O\n",
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{
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"band_gap": 2.8969,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0133503,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:37.554000Z",
"spacegroup": 61
}
]
}