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{
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{
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{
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"spacegroup": 148
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{
"id": "mp-738670",
"created_at": "2022-09-04T14:43:21.517925Z",
"structure_string": "H40 C16 N8 O24\n1.0\n1.868454 14.428725 0.000000\n-1.868454 14.428725 0.000000\n0.000000 1.470709 16.218253\nH C N O\n40 16 8 24\ndirect\n0.714726 0.506866 0.508758 H\n0.493134 0.285274 0.991242 H\n0.285274 0.493134 0.491242 H\n0.506866 0.714726 0.008758 H\n0.211408 0.859149 0.465473 H\n0.140851 0.788592 0.034527 H\n0.788592 0.140851 0.534527 H\n0.859149 0.211408 0.965473 H\n0.375557 0.954859 0.378991 H\n0.045141 0.624443 0.121009 H\n0.624443 0.045141 0.621009 H\n0.954859 0.375557 0.878991 H\n0.714211 0.812059 0.563731 H\n0.187941 0.285789 0.936269 H\n0.285789 0.187941 0.436269 H\n0.812059 0.714211 0.063731 H\n0.009054 0.422055 0.715082 H\n0.577945 0.990946 0.784918 H\n0.990946 0.577945 0.284918 H\n0.422055 0.009054 0.215082 H\n0.927150 0.466457 0.615242 H\n0.533544 0.072850 0.884758 H\n0.072850 0.533544 0.384758 H\n0.466456 0.927150 0.115242 H\n0.133054 0.591527 0.730577 H\n0.408473 0.866946 0.769423 H\n0.866946 0.408473 0.269423 H\n0.591527 0.133054 0.230577 H\n0.943956 0.878951 0.868394 H\n0.121049 0.056044 0.631606 H\n0.056044 0.121049 0.131606 H\n0.878951 0.943956 0.368394 H\n0.289876 0.670973 0.321700 H\n0.329027 0.710124 0.178300 H\n0.710124 0.329027 0.678300 H\n0.670973 0.289876 0.821700 H\n0.448208 0.652863 0.369996 H\n0.347137 0.551792 0.130004 H\n0.551792 0.347137 0.630004 H\n0.652863 0.448208 0.869996 H\n0.636383 0.649666 0.476897 C\n0.350334 0.363617 0.023103 C\n0.363617 0.350334 0.523103 C\n0.649666 0.636383 0.976897 C\n0.791666 0.729258 0.628923 C\n0.270742 0.208334 0.871077 C\n0.208334 0.270742 0.371077 C\n0.729258 0.791666 0.128923 C\n0.128519 0.657380 0.766057 C\n0.342620 0.871481 0.733943 C\n0.871481 0.342620 0.233943 C\n0.657380 0.128519 0.266057 C\n0.187015 0.783658 0.383206 C\n0.216342 0.812985 0.116794 C\n0.812985 0.216342 0.616794 C\n0.783658 0.187015 0.883206 C\n0.927345 0.516711 0.655277 N\n0.483289 0.072655 0.844723 N\n0.072655 0.483289 0.344723 N\n0.516711 0.927345 0.155277 N\n0.298190 0.754431 0.409881 N\n0.245569 0.701810 0.090119 N\n0.701810 0.245569 0.590119 N\n0.754431 0.298190 0.909881 N\n0.721750 0.641096 0.502141 O\n0.358904 0.278250 0.997859 O\n0.278250 0.358904 0.497859 O\n0.641096 0.721750 0.002141 O\n0.446164 0.823158 0.409922 O\n0.176842 0.553836 0.090078 O\n0.553836 0.176842 0.590078 O\n0.823158 0.446164 0.909922 O\n0.748361 0.838481 0.672457 O\n0.161519 0.251639 0.827543 O\n0.251639 0.161519 0.327543 O\n0.838481 0.748361 0.172457 O\n0.270139 0.593734 0.740439 O\n0.406266 0.729861 0.759561 O\n0.729861 0.406266 0.259561 O\n0.593734 0.270139 0.240439 O\n0.951618 0.812368 0.837060 O\n0.187632 0.048382 0.662940 O\n0.048382 0.187632 0.162940 O\n0.812368 0.951618 0.337060 O\n0.981063 0.924603 0.423014 O\n0.075397 0.018937 0.076986 O\n0.018937 0.075397 0.576986 O\n0.924603 0.981063 0.923014 O\n",
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{
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"structure_string": "Na1 La6 Os1 I12\n1.0\n6.042287 -8.198035 0.000000\n6.042287 8.198035 0.000000\n-5.080616 0.000000 8.826344\nNa La Os I\n1 6 1 12\ndirect\n0.000000 0.000000 0.000000 Na\n0.467451 0.395427 0.190389 La\n0.604573 0.809611 0.532549 La\n0.190389 0.467451 0.395427 La\n0.395427 0.190389 0.467451 La\n0.532549 0.604573 0.809611 La\n0.809611 0.532549 0.604573 La\n0.500000 0.500000 0.500000 Os\n0.119805 0.348257 0.040526 I\n0.959474 0.880195 0.651743 I\n0.727489 0.184354 0.575313 I\n0.651743 0.959474 0.880195 I\n0.040526 0.119805 0.348257 I\n0.184354 0.575313 0.727489 I\n0.880195 0.651743 0.959474 I\n0.272511 0.815646 0.424687 I\n0.348257 0.040526 0.119805 I\n0.424687 0.272511 0.815646 I\n0.815646 0.424687 0.272511 I\n0.575313 0.727489 0.184354 I\n",
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{
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{
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"id": "mp-775132",
"created_at": "2022-09-04T14:41:00.488929Z",
"structure_string": "Na2 Li6 Fe8 Si16 O48\n1.0\n5.366101 0.000000 0.000000\n1.670159 6.385538 0.000000\n1.313183 1.110764 25.510745\nNa Li Fe Si O\n2 6 8 16 48\ndirect\n0.824000 0.709403 0.571824 Na\n0.072006 0.708780 0.823045 Na\n0.309295 0.749699 0.064025 Li\n0.936052 0.250419 0.187751 Li\n0.189437 0.252122 0.436789 Li\n0.561705 0.749339 0.313044 Li\n0.438042 0.252078 0.686516 Li\n0.684101 0.250728 0.937541 Li\n0.473692 0.102949 0.224549 Fe\n0.770906 0.898128 0.026782 Fe\n0.024875 0.897775 0.275263 Fe\n0.729045 0.101757 0.473256 Fe\n0.279772 0.897957 0.524052 Fe\n0.974752 0.101989 0.724229 Fe\n0.219205 0.103324 0.975432 Fe\n0.525683 0.898577 0.775593 Fe\n0.326929 0.207649 0.096818 Si\n0.782287 0.386039 0.052011 Si\n0.034639 0.386541 0.300964 Si\n0.465019 0.615044 0.198226 Si\n0.579050 0.208692 0.345617 Si\n0.919931 0.793573 0.153953 Si\n0.170963 0.793971 0.402459 Si\n0.302355 0.382392 0.550358 Si\n0.714373 0.616420 0.446537 Si\n0.844065 0.205895 0.595195 Si\n0.091881 0.205105 0.846395 Si\n0.406037 0.796959 0.653892 Si\n0.550126 0.382124 0.801423 Si\n0.953047 0.616927 0.698328 Si\n0.204040 0.615805 0.949821 Si\n0.655237 0.797025 0.905324 Si\n0.396907 0.031051 0.051022 O\n0.853522 0.202946 0.007793 O\n0.033564 0.354502 0.088404 O\n0.323542 0.113228 0.156428 O\n0.533470 0.353742 0.088622 O\n0.694438 0.625241 0.028501 O\n0.107492 0.202284 0.257118 O\n0.214804 0.647506 0.161219 O\n0.649603 0.031701 0.299831 O\n0.552372 0.375516 0.221425 O\n0.714136 0.646827 0.161401 O\n0.922620 0.888852 0.094174 O\n0.285722 0.355761 0.337326 O\n0.574866 0.115674 0.405337 O\n0.392031 0.798774 0.242096 O\n0.785273 0.355011 0.337474 O\n0.947318 0.625441 0.277232 O\n0.848751 0.969799 0.199615 O\n0.366055 0.198049 0.507054 O\n0.173000 0.890583 0.342875 O\n0.465674 0.646992 0.409198 O\n0.908337 0.037226 0.548049 O\n0.803325 0.377762 0.470443 O\n0.964585 0.647893 0.409954 O\n0.052146 0.353197 0.588039 O\n0.223921 0.618284 0.525047 O\n0.101831 0.969682 0.448365 O\n0.551039 0.356668 0.587375 O\n0.833758 0.112187 0.654985 O\n0.640571 0.803263 0.489444 O\n0.155513 0.036575 0.799300 O\n0.044764 0.378829 0.722109 O\n0.200609 0.649331 0.660896 O\n0.612093 0.198866 0.757768 O\n0.401066 0.896875 0.594845 O\n0.700803 0.646857 0.661623 O\n0.082013 0.109934 0.906058 O\n0.300337 0.352072 0.839214 O\n0.471240 0.618373 0.776421 O\n0.346299 0.970631 0.700139 O\n0.798923 0.355773 0.838488 O\n0.884574 0.804603 0.740859 O\n0.293610 0.376791 0.972865 O\n0.451142 0.648122 0.912331 O\n0.649925 0.896386 0.846188 O\n0.950730 0.648232 0.913261 O\n0.135945 0.800107 0.993355 O\n0.593191 0.970811 0.951423 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Na",
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-Na-O-Si",
"density": 3.327633461444705,
"density_atomic": 0.09151884045848278,
"volume": 874.1369492797686,
"volume_molar": 6.580219690099684,
"formula_full": "Na2 Li6 Fe8 Si16 O48",
"formula_reduced": "NaLi3Fe4(SiO3)8",
"formula_anonymous": "AB3C4D8E24",
"energy": -625.90546318,
"energy_per_atom": -7.823818289749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -574.88146318,
"band_gap": 2.1634,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9998469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.136000Z",
"spacegroup": 1
}
]
}