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{
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{
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{
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"structure_string": "Li12 Cr1 Fe3 P4 C4 O28\n1.0\n6.502413 0.000000 0.000000\n0.000000 8.555069 0.000000\n0.000000 0.823416 9.947246\nLi Cr Fe P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.905015 0.620481 Li\n0.000000 0.906198 0.119601 Li\n0.225482 0.725432 0.876723 Li\n0.774518 0.725432 0.876723 Li\n0.224881 0.725704 0.376444 Li\n0.775119 0.725704 0.376444 Li\n0.725922 0.274288 0.624582 Li\n0.274078 0.274288 0.624582 Li\n0.725909 0.274111 0.122849 Li\n0.274091 0.274111 0.122849 Li\n0.500000 0.093645 0.880280 Li\n0.500000 0.092736 0.379744 Li\n0.000000 0.334800 0.392387 Cr\n0.500000 0.664989 0.607107 Fe\n0.500000 0.665364 0.106631 Fe\n0.000000 0.335146 0.893674 Fe\n0.000000 0.587527 0.641113 P\n0.000000 0.589737 0.140317 P\n0.500000 0.411935 0.859049 P\n0.500000 0.412581 0.358805 P\n0.500000 0.965606 0.648125 C\n0.500000 0.965622 0.148422 C\n0.000000 0.035502 0.851694 C\n0.000000 0.032240 0.353140 C\n0.500000 0.929054 0.524715 O\n0.000000 0.889775 0.821608 O\n0.500000 0.929206 0.024800 O\n0.500000 0.852593 0.744849 O\n0.000000 0.887679 0.320090 O\n0.500000 0.852638 0.244997 O\n0.186631 0.689030 0.587369 O\n0.813369 0.689030 0.587369 O\n0.187065 0.690158 0.085207 O\n0.812935 0.690158 0.085207 O\n0.500000 0.577938 0.909123 O\n0.000000 0.572873 0.798169 O\n0.500000 0.578458 0.409351 O\n0.000000 0.578932 0.296372 O\n0.500000 0.427490 0.702077 O\n0.000000 0.422007 0.591526 O\n0.500000 0.428267 0.201656 O\n0.000000 0.422615 0.092188 O\n0.313326 0.310505 0.912549 O\n0.686674 0.310505 0.912549 O\n0.686186 0.311339 0.412187 O\n0.313814 0.311339 0.412187 O\n0.000000 0.147965 0.755508 O\n0.500000 0.110493 0.678059 O\n0.000000 0.146622 0.258011 O\n0.000000 0.071008 0.975316 O\n0.500000 0.110516 0.178128 O\n0.000000 0.064095 0.477066 O\n",
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"formula_full": "Li12 Cr1 Fe3 P4 C4 O28",
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{
"id": "mp-693753",
"created_at": "2022-09-04T14:39:48.045262Z",
"structure_string": "Ba2 Na10 Ca14 P12 O48 F6\n1.0\n-7.145953 0.000000 0.000000\n-0.023515 -12.391539 0.000000\n3.534647 2.088868 13.853341\nBa Na Ca P O F\n2 10 14 12 48 6\ndirect\n0.998364 0.999767 0.997401 Ba\n0.501465 0.500070 0.002699 Ba\n0.711044 0.395158 0.414152 Na\n0.944434 0.157458 0.415170 Na\n0.024322 0.339572 0.586421 Na\n0.566809 0.344408 0.592153 Na\n0.803323 0.107764 0.591654 Na\n0.443242 0.660472 0.407867 Na\n0.205159 0.889314 0.414373 Na\n0.964637 0.660451 0.407941 Na\n0.530143 0.846763 0.584899 Na\n0.054972 0.847090 0.584821 Na\n0.836313 0.280016 0.188254 Ca\n0.351087 0.280992 0.184935 Ca\n0.595100 0.034728 0.185053 Ca\n0.471789 0.156535 0.414043 Ca\n0.147875 0.220097 0.810722 Ca\n0.906325 0.463376 0.812082 Ca\n0.665047 0.220381 0.812448 Ca\n0.337942 0.778464 0.189247 Ca\n0.093674 0.537175 0.187265 Ca\n0.851371 0.778302 0.189177 Ca\n0.293596 0.608359 0.587120 Ca\n0.652997 0.723775 0.815374 Ca\n0.405557 0.964353 0.810526 Ca\n0.162321 0.723798 0.815390 Ca\n0.124785 0.041849 0.250797 P\n0.309834 0.103307 0.620269 P\n0.486332 0.162343 0.972636 P\n0.625361 0.541280 0.250680 P\n0.811520 0.602024 0.622984 P\n0.986334 0.661667 0.972802 P\n0.013405 0.337854 0.027295 P\n0.188835 0.395297 0.379427 P\n0.374182 0.458186 0.748997 P\n0.513568 0.837757 0.027268 P\n0.686744 0.896384 0.377272 P\n0.874668 0.957696 0.749531 P\n0.181494 0.060315 0.362856 O\n0.373312 0.124675 0.736120 O\n0.640800 0.096652 0.930987 O\n0.465471 0.272195 0.931245 O\n0.290656 0.096933 0.931009 O\n0.542899 0.181148 0.085544 O\n0.606169 0.415991 0.211759 O\n0.928978 0.095202 0.212649 O\n0.289303 0.096920 0.217142 O\n0.680763 0.560266 0.361601 O\n0.023890 0.340545 0.409187 O\n0.383348 0.337527 0.408597 O\n0.697857 0.022548 0.407818 O\n0.795695 0.477684 0.591008 O\n0.115443 0.158901 0.591125 O\n0.470338 0.156704 0.583615 O\n0.869221 0.623476 0.738436 O\n0.216580 0.405920 0.787543 O\n0.570622 0.405789 0.787120 O\n0.894309 0.082826 0.788547 O\n0.965502 0.771690 0.931342 O\n0.141014 0.596593 0.930612 O\n0.957606 0.318941 0.914733 O\n0.790000 0.596799 0.930797 O\n0.209337 0.403222 0.068865 O\n0.042461 0.680787 0.085226 O\n0.034949 0.228267 0.069341 O\n0.859176 0.403272 0.069379 O\n0.105978 0.917649 0.212004 O\n0.427950 0.594108 0.211792 O\n0.784007 0.594104 0.211810 O\n0.132821 0.380759 0.263997 O\n0.523048 0.842284 0.408532 O\n0.883469 0.844176 0.408861 O\n0.211459 0.519772 0.417112 O\n0.296133 0.978346 0.591327 O\n0.614893 0.656630 0.591426 O\n0.976335 0.656461 0.591113 O\n0.318275 0.439666 0.636825 O\n0.715872 0.905083 0.788607 O\n0.072635 0.905119 0.788407 O\n0.391093 0.584866 0.782392 O\n0.457242 0.819328 0.914444 O\n0.709620 0.902940 0.068523 O\n0.358935 0.903478 0.068928 O\n0.534401 0.727980 0.068770 O\n0.630746 0.877212 0.261437 O\n0.819267 0.939676 0.638648 O\n0.634018 0.211224 0.285214 F\n0.743544 0.248115 0.498464 F\n0.858691 0.286830 0.719009 F\n0.140263 0.713048 0.281171 F\n0.250353 0.745993 0.501376 F\n0.357283 0.779084 0.714460 F\n",
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{
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{
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"structure_string": "Sr4 Ce1 Pr3 Nb2 Cu4 O20\n1.0\n2.808399 -14.634068 0.000000\n2.808399 14.634068 0.000000\n0.000000 0.000000 5.617336\nSr Ce Pr Nb Cu O\n4 1 3 2 4 20\ndirect\n0.080603 0.919397 0.500000 Sr\n0.582166 0.417834 0.000000 Sr\n0.418329 0.581671 0.000000 Sr\n0.918356 0.081644 0.500000 Sr\n0.708026 0.291974 0.000000 Ce\n0.204595 0.795405 0.500000 Pr\n0.794341 0.205659 0.500000 Pr\n0.294344 0.705656 0.000000 Pr\n0.500131 0.499869 0.500000 Nb\n0.000150 0.999850 0.000000 Nb\n0.142650 0.857350 0.000000 Cu\n0.642604 0.357396 0.500000 Cu\n0.358018 0.641982 0.500000 Cu\n0.858066 0.141934 0.000000 Cu\n0.505305 0.009157 0.757189 O\n0.990843 0.494695 0.242811 O\n0.990843 0.494695 0.757189 O\n0.505305 0.009157 0.242811 O\n0.401618 0.106116 0.754010 O\n0.893884 0.598382 0.245990 O\n0.893884 0.598382 0.754010 O\n0.401618 0.106116 0.245990 O\n0.103400 0.396960 0.749852 O\n0.603040 0.896600 0.250148 O\n0.603040 0.896600 0.749852 O\n0.103400 0.396960 0.250148 O\n0.068499 0.931501 0.000000 O\n0.568486 0.431514 0.500000 O\n0.431946 0.568054 0.500000 O\n0.931778 0.068222 0.000000 O\n0.250024 0.249658 0.749534 O\n0.750342 0.749976 0.250466 O\n0.250024 0.249658 0.250466 O\n0.750342 0.749976 0.749534 O\n",
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{
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"id": "mp-24281",
"created_at": "2022-09-04T14:39:59.731963Z",
"structure_string": "In1 H36 C12 S6 I3 O6\n1.0\n8.201381 -5.737786 0.000000\n8.201381 5.737786 0.000000\n4.187156 0.000000 9.091346\nIn H C S I O\n1 36 12 6 3 6\ndirect\n0.000000 0.000000 0.000000 In\n0.236077 0.527123 0.754513 H\n0.754513 0.236077 0.527123 H\n0.527123 0.754513 0.236077 H\n0.763923 0.472877 0.245487 H\n0.245487 0.763923 0.472877 H\n0.472877 0.245487 0.763923 H\n0.153580 0.483693 0.951597 H\n0.951597 0.153580 0.483693 H\n0.483693 0.951597 0.153580 H\n0.846420 0.516307 0.048403 H\n0.048403 0.846420 0.516307 H\n0.516307 0.048403 0.846420 H\n0.042201 0.606136 0.823605 H\n0.823605 0.042201 0.606136 H\n0.606136 0.823605 0.042201 H\n0.992358 0.656903 0.455136 H\n0.957799 0.393864 0.176395 H\n0.393864 0.176395 0.957799 H\n0.343097 0.544864 0.007642 H\n0.007642 0.343097 0.544864 H\n0.544864 0.007642 0.343097 H\n0.656903 0.455136 0.992358 H\n0.283447 0.077162 0.600244 H\n0.077162 0.600244 0.283447 H\n0.600244 0.283447 0.077162 H\n0.716553 0.922838 0.399756 H\n0.922838 0.399756 0.716553 H\n0.399756 0.716553 0.922838 H\n0.410757 0.184878 0.556466 H\n0.184878 0.556466 0.410757 H\n0.556466 0.410757 0.184878 H\n0.589243 0.815122 0.443534 H\n0.815122 0.443534 0.589243 H\n0.443534 0.589243 0.815122 H\n0.455136 0.992358 0.656903 H\n0.176395 0.957799 0.393864 H\n0.362958 0.633116 0.906806 C\n0.906806 0.362958 0.633116 C\n0.633116 0.906806 0.362958 C\n0.637042 0.366884 0.093194 C\n0.432494 0.153458 0.848874 C\n0.153458 0.848874 0.432494 C\n0.848874 0.432494 0.153458 C\n0.567506 0.846542 0.151126 C\n0.366884 0.093194 0.637042 C\n0.151126 0.567506 0.846542 C\n0.093194 0.637042 0.366884 C\n0.846542 0.151126 0.567506 C\n0.195087 0.723919 0.851532 S\n0.851532 0.195087 0.723919 S\n0.723919 0.851532 0.195087 S\n0.804913 0.276081 0.148468 S\n0.148468 0.804913 0.276081 S\n0.276081 0.148468 0.804913 S\n0.500000 0.500000 0.500000 I\n0.246858 0.246858 0.246858 I\n0.753142 0.753142 0.753142 I\n0.081161 0.769547 0.990501 O\n0.990501 0.081161 0.769547 O\n0.230453 0.009499 0.918839 O\n0.918839 0.230453 0.009499 O\n0.009499 0.918839 0.230453 O\n0.769547 0.990501 0.081161 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"In",
"H",
"C",
"S",
"I",
"O"
],
"chemical_system": "C-H-I-In-O-S",
"density": 1.8714842733954273,
"density_atomic": 0.07479808128518968,
"volume": 855.6369214336017,
"volume_molar": 8.051196844259703,
"formula_full": "In1 H36 C12 S6 I3 O6",
"formula_reduced": "InH36C12S6(IO2)3",
"formula_anonymous": "AB3C6D6E12F36",
"energy": -319.42447607,
"energy_per_atom": -4.99100743859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.16547607,
"band_gap": 2.4953,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.629000Z",
"spacegroup": 148
}
]
}