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{
"id": "mp-1247074",
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"structure_string": "Ba6 Ta2 N6\n1.0\n8.366578 0.000058 0.000000\n-4.183238 7.245826 0.000000\n0.000000 0.000000 5.859458\nBa Ta N\n6 2 6\ndirect\n0.888321 0.638307 0.250000 Ba\n0.749986 0.111678 0.250000 Ba\n0.361690 0.250013 0.250000 Ba\n0.111679 0.361693 0.750000 Ba\n0.250014 0.888322 0.750000 Ba\n0.638310 0.749987 0.750000 Ba\n0.666666 0.333351 0.750000 Ta\n0.333334 0.666649 0.250000 Ta\n0.860420 0.592201 0.750000 N\n0.731785 0.139568 0.750000 N\n0.407790 0.268213 0.750000 N\n0.139580 0.407799 0.250000 N\n0.268215 0.860432 0.250000 N\n0.592210 0.731787 0.250000 N\n",
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{
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"structure_string": "Ba1 La1 Mg14\n1.0\n6.721637 0.020668 0.000000\n-3.342919 5.790105 0.000000\n0.000000 0.000000 10.723849\nBa La Mg\n1 1 14\ndirect\n0.171489 0.835744 0.125000 Ba\n0.177848 0.338923 0.125000 La\n0.161843 0.330921 0.625000 Mg\n0.163776 0.831887 0.625000 Mg\n0.668423 0.333409 0.125000 Mg\n0.669164 0.333289 0.625000 Mg\n0.668423 0.835013 0.125000 Mg\n0.669164 0.835874 0.625000 Mg\n0.340689 0.175941 0.396058 Mg\n0.340689 0.175941 0.853942 Mg\n0.340689 0.664749 0.396058 Mg\n0.340689 0.664749 0.853942 Mg\n0.826495 0.163248 0.379186 Mg\n0.826495 0.163248 0.870814 Mg\n0.817063 0.658532 0.386314 Mg\n0.817063 0.658532 0.863686 Mg\n",
"nsites": 16,
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"formula_full": "Ba1 La1 Mg14",
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"updated_at": "2021-11-28T01:36:56.198000Z",
"spacegroup": 38
},
{
"id": "mp-769488",
"created_at": "2022-09-04T14:45:12.401946Z",
"structure_string": "Na10 Fe4 P4 C4 O28\n1.0\n6.671013 0.000000 0.000000\n0.000000 8.981075 0.000000\n0.000000 0.058200 10.454036\nNa Fe P C O\n10 4 4 4 28\ndirect\n0.750289 0.925014 0.613749 Na\n0.758320 0.911006 0.123592 Na\n0.995273 0.734935 0.878791 Na\n0.502898 0.735423 0.880876 Na\n0.511307 0.739697 0.368554 Na\n0.011307 0.260303 0.631446 Na\n0.495273 0.265065 0.121209 Na\n0.002898 0.264577 0.119124 Na\n0.258320 0.088994 0.876408 Na\n0.250289 0.074986 0.386251 Na\n0.241808 0.647376 0.601116 Fe\n0.245415 0.651782 0.116803 Fe\n0.745415 0.348218 0.883197 Fe\n0.741808 0.352624 0.398884 Fe\n0.748909 0.585286 0.644322 P\n0.748490 0.577094 0.148078 P\n0.248490 0.422906 0.851922 P\n0.248909 0.414714 0.355678 P\n0.249479 0.927863 0.636690 C\n0.255256 0.945871 0.133518 C\n0.755256 0.054129 0.866482 C\n0.749479 0.072137 0.363310 C\n0.749711 0.910309 0.857785 O\n0.732589 0.931762 0.351110 O\n0.262946 0.864926 0.524811 O\n0.247304 0.882517 0.020778 O\n0.252249 0.835213 0.734789 O\n0.266183 0.863521 0.234898 O\n0.938387 0.682329 0.615687 O\n0.561728 0.677494 0.602505 O\n0.930096 0.677039 0.115716 O\n0.562983 0.676384 0.119042 O\n0.248660 0.570336 0.927110 O\n0.259948 0.565297 0.427538 O\n0.740219 0.555313 0.790111 O\n0.742019 0.533737 0.294550 O\n0.242019 0.466263 0.705450 O\n0.240219 0.444687 0.209889 O\n0.759948 0.434703 0.572462 O\n0.748660 0.429664 0.072890 O\n0.430096 0.322961 0.884284 O\n0.062983 0.323616 0.880958 O\n0.438387 0.317671 0.384313 O\n0.061728 0.322506 0.397495 O\n0.766183 0.136479 0.765102 O\n0.752249 0.164787 0.265211 O\n0.747304 0.117483 0.979222 O\n0.762946 0.135074 0.475189 O\n0.232589 0.068238 0.648890 O\n0.249711 0.089691 0.142215 O\n",
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"formula_full": "Na10 Fe4 P4 C4 O28",
"formula_reduced": "Na5Fe2P2(CO7)2",
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"updated_at": "2021-11-28T01:36:54.430000Z",
"spacegroup": 4
},
{
"id": "mp-754346",
"created_at": "2022-09-04T14:45:12.413835Z",
"structure_string": "Sr1 Li1 La3 Mn1 O8\n1.0\n2.713773 -6.325685 0.000000\n2.713773 6.325685 0.000000\n0.000000 0.000000 5.443256\nSr Li La Mn O\n1 1 3 1 8\ndirect\n0.641139 0.358861 0.000000 Sr\n0.504951 0.495049 0.500000 Li\n0.860087 0.139913 0.500000 La\n0.366619 0.633381 0.000000 La\n0.136970 0.863030 0.500000 La\n0.000091 0.999909 0.000000 Mn\n0.751818 0.758513 0.755937 O\n0.751818 0.758513 0.244063 O\n0.241487 0.248182 0.755937 O\n0.241487 0.248182 0.244063 O\n0.841645 0.158355 0.000000 O\n0.316963 0.683037 0.500000 O\n0.681448 0.318552 0.500000 O\n0.163598 0.836402 0.000000 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "La-Li-Mn-O-Sr",
"density": 6.168371730353025,
"density_atomic": 0.07491317454100291,
"volume": 186.88301604862912,
"volume_molar": 8.038827344987025,
"formula_full": "Sr1 Li1 La3 Mn1 O8",
"formula_reduced": "SrLiLa3MnO8",
"formula_anonymous": "ABCD3E8",
"energy": -111.99761441,
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"updated_at": "2021-11-28T01:36:48.230000Z",
"spacegroup": 38
},
{
"id": "mp-15955",
"created_at": "2022-09-04T14:45:12.416990Z",
"structure_string": "Y2 B4 C4\n1.0\n3.799495 0.000000 0.000000\n0.000000 3.799495 0.000000\n0.000000 0.000000 7.240068\nY B C\n2 4 4\ndirect\n0.000000 0.000000 0.750000 Y\n0.000000 0.000000 0.250000 Y\n0.215483 0.500000 0.000000 B\n0.784517 0.500000 0.000000 B\n0.500000 0.215483 0.500000 B\n0.500000 0.784517 0.500000 B\n0.500000 0.187838 0.000000 C\n0.500000 0.812162 0.000000 C\n0.812162 0.500000 0.500000 C\n0.187838 0.500000 0.500000 C\n",
"nsites": 10,
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],
"chemical_system": "B-C-Y",
"density": 4.275293894178618,
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"volume": 104.51879638541432,
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"formula_full": "Y2 B4 C4",
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"energy": -79.5089581,
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"spacegroup": 131
},
{
"id": "mp-1197694",
"created_at": "2022-09-04T14:45:12.442807Z",
"structure_string": "H128 Cl16 O120\n1.0\n10.229058 0.000000 0.000000\n0.000000 12.130866 0.000000\n0.000000 0.000000 20.034310\nH Cl O\n128 16 120\ndirect\n0.346722 0.855244 0.076997 H\n0.653278 0.355244 0.423003 H\n0.153278 0.144756 0.576997 H\n0.846722 0.644756 0.923003 H\n0.653278 0.144756 0.923003 H\n0.346722 0.644756 0.576997 H\n0.846722 0.855244 0.423003 H\n0.153278 0.355244 0.076997 H\n0.377789 0.902340 0.005817 H\n0.622211 0.402340 0.494183 H\n0.122211 0.097660 0.505817 H\n0.877789 0.597660 0.994183 H\n0.622211 0.097660 0.994183 H\n0.377789 0.597660 0.505817 H\n0.877789 0.902340 0.494183 H\n0.122211 0.402340 0.005817 H\n0.999123 0.653491 0.133518 H\n0.000877 0.153491 0.366482 H\n0.500877 0.346509 0.633518 H\n0.499123 0.846509 0.866482 H\n0.000877 0.346509 0.866482 H\n0.999123 0.846509 0.633518 H\n0.499123 0.653491 0.366482 H\n0.500877 0.153491 0.133518 H\n0.011657 0.796562 0.141054 H\n0.988343 0.296562 0.358946 H\n0.488343 0.203438 0.641054 H\n0.511657 0.703438 0.858946 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"energy_per_atom": -7.881990013749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -718.19904132,
"band_gap": 0.0369999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.776000Z",
"spacegroup": 12
}
]
}