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{
"id": "mp-766408",
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"structure_string": "Li4 V2 Si8 O20\n1.0\n6.982779 0.000000 0.000000\n-3.421447 6.758772 0.000000\n-2.106200 -2.846512 9.064631\nLi V Si O\n4 2 8 20\ndirect\n0.387849 0.254544 0.056199 Li\n0.218015 0.681683 0.571985 Li\n0.781985 0.318317 0.428015 Li\n0.612151 0.745456 0.943801 Li\n0.240911 0.300231 0.425734 V\n0.759089 0.699769 0.574266 V\n0.247471 0.949568 0.187211 Si\n0.388959 0.637994 0.257116 Si\n0.810956 0.614904 0.239357 Si\n0.895341 0.276246 0.141966 Si\n0.104659 0.723754 0.858034 Si\n0.189044 0.385096 0.760643 Si\n0.611041 0.362006 0.742884 Si\n0.752529 0.050432 0.812789 Si\n0.222624 0.922185 0.009101 O\n0.143780 0.450254 0.137655 O\n0.409577 0.862933 0.260528 O\n0.574399 0.622588 0.181815 O\n0.993100 0.807037 0.196416 O\n0.736167 0.388131 0.123889 O\n0.427993 0.615655 0.421600 O\n0.353585 0.192326 0.257596 O\n0.088431 0.788503 0.710322 O\n0.106578 0.380547 0.592351 O\n0.893422 0.619453 0.407649 O\n0.911569 0.211497 0.289678 O\n0.646415 0.807674 0.742404 O\n0.572007 0.384345 0.578400 O\n0.263833 0.611869 0.876111 O\n0.006900 0.192963 0.803584 O\n0.425601 0.377412 0.818185 O\n0.590423 0.137067 0.739472 O\n0.856220 0.549746 0.862345 O\n0.777376 0.077815 0.990899 O\n",
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{
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"created_at": "2022-09-04T14:41:05.846984Z",
"structure_string": "Na6 Mg2 P2 C2 O14\n1.0\n6.584755 0.000000 0.000000\n0.000000 5.303371 0.000000\n0.000000 0.045539 9.020072\nNa Mg P C O\n6 2 2 2 14\ndirect\n0.511634 0.999478 0.004648 Na\n0.810274 0.546940 0.167078 Na\n0.514382 0.498760 0.488991 Na\n0.014382 0.501240 0.511009 Na\n0.310274 0.453060 0.832922 Na\n0.011634 0.000522 0.995352 Na\n0.255736 0.983570 0.294080 Mg\n0.755736 0.016430 0.705920 Mg\n0.759529 0.022176 0.346871 P\n0.259529 0.977824 0.653129 P\n0.259368 0.509770 0.152869 C\n0.759368 0.490230 0.847131 C\n0.258551 0.679591 0.047849 O\n0.250319 0.269438 0.118275 O\n0.945409 0.926370 0.254008 O\n0.565337 0.956967 0.256039 O\n0.264889 0.578435 0.290230 O\n0.776926 0.309187 0.370183 O\n0.753048 0.880275 0.498827 O\n0.253048 0.119725 0.501173 O\n0.276926 0.690813 0.629817 O\n0.764889 0.421565 0.709770 O\n0.065337 0.043033 0.743961 O\n0.445409 0.073630 0.745992 O\n0.750319 0.730562 0.881725 O\n0.758551 0.320409 0.952151 O\n",
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"formula_full": "Na6 Mg2 P2 C2 O14",
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{
"id": "mp-1094153",
"created_at": "2022-09-04T14:39:11.547511Z",
"structure_string": "Ce12 Se24\n1.0\n9.528280 -16.503466 0.000000\n9.528280 16.503466 0.000000\n0.000000 0.000000 7.214396\nCe Se\n12 24\ndirect\n0.348957 0.488479 0.521904 Ce\n0.139522 0.651043 0.521904 Ce\n0.511521 0.860478 0.521904 Ce\n0.860478 0.511521 0.021904 Ce\n0.651043 0.139522 0.021904 Ce\n0.488479 0.348957 0.021904 Ce\n0.651043 0.511521 0.478096 Ce\n0.860478 0.348957 0.478096 Ce\n0.488479 0.139522 0.478096 Ce\n0.139522 0.488479 0.978096 Ce\n0.348957 0.860478 0.978096 Ce\n0.511521 0.651043 0.978096 Ce\n0.389346 0.778693 0.750000 Se\n0.389346 0.610654 0.750000 Se\n0.221307 0.610654 0.750000 Se\n0.610654 0.221307 0.250000 Se\n0.610654 0.389346 0.250000 Se\n0.778693 0.389346 0.250000 Se\n0.395863 0.791725 0.250000 Se\n0.395863 0.604137 0.250000 Se\n0.208275 0.604137 0.250000 Se\n0.604137 0.208275 0.750000 Se\n0.604137 0.395863 0.750000 Se\n0.791725 0.395863 0.750000 Se\n0.500000 0.500000 0.500000 Se\n0.000000 0.500000 0.500000 Se\n0.500000 0.000000 0.500000 Se\n0.000000 0.500000 0.000000 Se\n0.500000 0.000000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n0.206442 0.793558 0.750000 Se\n0.587117 0.793558 0.750000 Se\n0.206442 0.412883 0.750000 Se\n0.412883 0.206442 0.250000 Se\n0.793558 0.587117 0.250000 Se\n0.793558 0.206442 0.250000 Se\n",
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"elements": [
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],
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"density": 2.6174561997229144,
"density_atomic": 0.01586656277092027,
"volume": 2268.922420045484,
"volume_molar": 37.95491718620487,
"formula_full": "Ce12 Se24",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
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"spacegroup": 163
},
{
"id": "mp-1228171",
"created_at": "2022-09-04T14:41:28.350577Z",
"structure_string": "K10 Na2 Ru2 I4 O44\n1.0\n3.676455 13.628735 0.000000\n-3.676455 13.628735 0.000000\n0.000000 1.672287 11.715506\nK Na Ru I O\n10 2 2 4 44\ndirect\n0.509149 0.186845 0.759359 K\n0.793560 0.524659 0.761862 K\n0.524659 0.793560 0.261862 K\n0.186845 0.509149 0.259359 K\n0.615837 0.056143 0.441324 K\n0.966167 0.381538 0.073830 K\n0.381538 0.966167 0.573830 K\n0.056143 0.615837 0.941324 K\n0.268491 0.688813 0.584793 K\n0.688813 0.268491 0.084793 K\n0.254587 0.831497 0.217122 Na\n0.831497 0.254587 0.717122 Na\n0.994354 0.499454 0.509911 Ru\n0.499454 0.994354 0.009911 Ru\n0.073667 0.627125 0.594687 I\n0.330660 0.964382 0.907556 I\n0.964382 0.330660 0.407556 I\n0.627125 0.073667 0.094687 I\n0.972302 0.651313 0.459459 O\n0.329903 0.008529 0.058165 O\n0.008529 0.329903 0.558165 O\n0.651313 0.972302 0.959459 O\n0.988107 0.818678 0.522695 O\n0.171293 0.963906 0.006109 O\n0.963906 0.171293 0.506109 O\n0.818678 0.988107 0.022695 O\n0.169607 0.577185 0.725340 O\n0.403266 0.836531 0.788831 O\n0.836531 0.403266 0.288831 O\n0.577185 0.169607 0.225340 O\n0.815844 0.109111 0.682702 O\n0.774577 0.328969 0.901085 O\n0.328969 0.774577 0.401085 O\n0.109111 0.815844 0.182702 O\n0.815134 0.854424 0.647507 O\n0.108084 0.206679 0.861685 O\n0.206679 0.108084 0.361685 O\n0.854424 0.815134 0.147507 O\n0.306108 0.431709 0.518024 O\n0.574061 0.617796 0.001646 O\n0.617796 0.574061 0.501646 O\n0.431709 0.306108 0.018024 O\n0.283512 0.655473 0.340043 O\n0.553724 0.604506 0.108221 O\n0.604506 0.553724 0.608221 O\n0.655473 0.283512 0.840043 O\n0.083378 0.473311 0.645218 O\n0.513244 0.907033 0.863328 O\n0.907033 0.513244 0.363328 O\n0.473311 0.083378 0.145218 O\n0.466676 0.043343 0.691198 O\n0.949767 0.556872 0.813666 O\n0.556872 0.949767 0.313666 O\n0.043343 0.466676 0.191198 O\n0.124418 0.767295 0.293729 O\n0.029751 0.107543 0.069928 O\n0.107543 0.029751 0.569928 O\n0.767296 0.124418 0.793729 O\n0.759771 0.679114 0.559764 O\n0.283731 0.224094 0.957013 O\n0.224094 0.283731 0.457013 O\n0.679114 0.759771 0.059764 O\n",
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"Na",
"Ru",
"I",
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],
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"volume": 1174.0209534896833,
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"spacegroup": 9
},
{
"id": "mp-1194127",
"created_at": "2022-09-04T14:40:32.841380Z",
"structure_string": "Mg2 I2 O24\n1.0\n3.566492 0.000000 -2.526906\n-3.739845 0.000000 -8.976051\n0.000000 10.501210 0.000000\nMg I O\n2 2 24\ndirect\n0.690955 0.788206 0.687348 Mg\n0.190955 0.288206 0.312652 Mg\n0.246340 0.207649 0.723686 I\n0.746340 0.707649 0.276314 I\n0.285838 0.504019 0.901686 O\n0.785838 0.004019 0.098314 O\n0.003358 0.235455 0.869292 O\n0.503358 0.735455 0.130708 O\n0.189853 0.056907 0.630248 O\n0.689853 0.556907 0.369752 O\n0.499822 0.317875 0.646148 O\n0.999822 0.817875 0.353852 O\n0.948637 0.349254 0.632910 O\n0.448637 0.849254 0.367090 O\n0.535068 0.115803 0.843491 O\n0.035068 0.615803 0.156509 O\n0.008596 0.555741 0.882111 O\n0.508596 0.055741 0.117889 O\n0.333170 0.809287 0.828188 O\n0.833170 0.309287 0.171812 O\n0.645072 0.935690 0.553011 O\n0.145072 0.435690 0.446989 O\n0.120217 0.666596 0.607925 O\n0.620217 0.166596 0.392075 O\n0.414580 0.646812 0.623724 O\n0.914580 0.146812 0.376276 O\n0.034493 0.826607 0.819287 O\n0.534493 0.326607 0.180713 O\n",
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{
"id": "mp-772948",
"created_at": "2022-09-04T14:39:45.289425Z",
"structure_string": "Li14 V14 P16 O68\n1.0\n20.042900 0.000000 0.000000\n0.000000 8.070746 0.000000\n0.000000 4.083332 9.387300\nLi V P O\n14 14 16 68\ndirect\n0.000000 0.000000 0.500000 Li\n0.363465 0.765728 0.848890 Li\n0.500000 0.000000 0.000000 Li\n0.136535 0.765728 0.348890 Li\n0.949784 0.546266 0.813202 Li\n0.242028 0.668465 0.693563 Li\n0.742028 0.331535 0.806437 Li\n0.550216 0.546266 0.313202 Li\n0.449784 0.453734 0.686798 Li\n0.257972 0.668465 0.193563 Li\n0.757972 0.331535 0.306437 Li\n0.050216 0.453734 0.186798 Li\n0.863465 0.234272 0.651110 Li\n0.636535 0.234272 0.151110 Li\n0.665113 0.973617 0.952462 V\n0.078574 0.896918 0.887862 V\n0.834887 0.973617 0.452462 V\n0.421426 0.896918 0.387862 V\n0.643384 0.718259 0.797747 V\n0.856616 0.718259 0.297747 V\n0.000000 0.500000 0.500000 V\n0.143384 0.281741 0.702253 V\n0.500000 0.500000 0.000000 V\n0.356616 0.281741 0.202253 V\n0.578574 0.103082 0.612138 V\n0.165113 0.026383 0.547538 V\n0.921426 0.103082 0.112138 V\n0.334887 0.026383 0.047538 V\n0.728399 0.054157 0.645606 P\n0.491234 0.815762 0.682455 P\n0.771601 0.054157 0.145606 P\n0.083198 0.663775 0.694750 P\n0.850093 0.608577 0.593247 P\n0.008766 0.815762 0.182455 P\n0.416802 0.663775 0.194750 P\n0.350093 0.391423 0.906753 P\n0.649907 0.608577 0.093247 P\n0.583198 0.336225 0.805250 P\n0.991234 0.184238 0.817545 P\n0.149907 0.391423 0.406753 P\n0.916802 0.336225 0.305250 P\n0.228399 0.945843 0.854394 P\n0.508766 0.184238 0.317545 P\n0.271601 0.945843 0.354394 P\n0.296906 0.885284 0.931914 O\n0.172800 0.836197 0.957545 O\n0.609561 0.939760 0.807099 O\n0.230279 0.901860 0.718022 O\n0.482747 0.023294 0.633331 O\n0.203094 0.885284 0.431914 O\n0.327200 0.836197 0.457545 O\n0.700906 0.724381 0.972073 O\n0.890439 0.939760 0.307099 O\n0.881048 0.742114 0.649582 O\n0.269721 0.901860 0.218022 O\n0.017253 0.023294 0.133331 O\n0.719858 0.850008 0.675923 O\n0.088305 0.852272 0.564774 O\n0.067569 0.683380 0.835631 O\n0.469302 0.732970 0.842123 O\n0.566525 0.787962 0.655054 O\n0.446734 0.733260 0.600294 O\n0.597334 0.564756 0.994509 O\n0.799094 0.724381 0.472073 O\n0.019187 0.577539 0.662523 O\n0.618952 0.742114 0.149582 O\n0.780142 0.850008 0.175923 O\n0.411695 0.852272 0.064774 O\n0.432431 0.683380 0.335631 O\n0.030698 0.732970 0.342123 O\n0.933475 0.787962 0.155054 O\n0.053266 0.733260 0.100294 O\n0.902666 0.564756 0.494509 O\n0.321480 0.565666 0.800661 O\n0.647670 0.448546 0.794321 O\n0.147670 0.551454 0.705679 O\n0.821480 0.434334 0.699339 O\n0.519187 0.422461 0.837477 O\n0.480813 0.577539 0.162523 O\n0.178520 0.565666 0.300661 O\n0.852330 0.448546 0.294321 O\n0.352330 0.551454 0.205679 O\n0.678520 0.434334 0.199339 O\n0.097334 0.435244 0.505491 O\n0.946734 0.266740 0.899706 O\n0.066525 0.212038 0.844946 O\n0.969302 0.267030 0.657877 O\n0.567569 0.316620 0.664369 O\n0.588305 0.147728 0.935226 O\n0.219858 0.149992 0.824077 O\n0.381048 0.257886 0.850418 O\n0.980813 0.422461 0.337477 O\n0.200906 0.275619 0.527927 O\n0.402666 0.435244 0.005491 O\n0.553266 0.266740 0.399706 O\n0.433475 0.212038 0.344946 O\n0.530698 0.267030 0.157877 O\n0.932431 0.316620 0.164369 O\n0.911695 0.147728 0.435226 O\n0.280142 0.149992 0.324077 O\n0.982747 0.976706 0.866669 O\n0.730279 0.098140 0.781978 O\n0.118952 0.257886 0.350418 O\n0.109561 0.060240 0.692901 O\n0.299094 0.275619 0.027927 O\n0.672800 0.163803 0.542455 O\n0.796906 0.114716 0.568086 O\n0.517253 0.976706 0.366669 O\n0.769721 0.098140 0.281978 O\n0.390439 0.060240 0.192901 O\n0.827200 0.163803 0.042455 O\n0.703094 0.114716 0.068086 O\n",
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"formula_full": "Li14 V14 P16 O68",
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},
{
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"id": "mp-859136",
"created_at": "2022-09-04T14:39:13.928361Z",
"structure_string": "Li4 V2 F12\n1.0\n2.715221 -4.848287 0.000000\n2.715221 4.848287 0.000000\n0.000000 0.000000 8.615227\nLi V F\n4 2 12\ndirect\n0.567928 0.432072 0.022637 Li\n0.730349 0.269651 0.530757 Li\n0.269651 0.730349 0.030757 Li\n0.432072 0.567928 0.522637 Li\n0.884189 0.115811 0.240338 V\n0.115811 0.884189 0.740338 V\n0.695980 0.304020 0.194118 F\n0.609148 0.921804 0.401012 F\n0.649652 0.834882 0.089735 F\n0.078196 0.390852 0.401012 F\n0.834882 0.649652 0.589735 F\n0.064245 0.935755 0.278516 F\n0.935755 0.064245 0.778516 F\n0.165118 0.350348 0.089735 F\n0.921804 0.609148 0.901012 F\n0.350348 0.165118 0.589735 F\n0.390852 0.078196 0.901012 F\n0.304020 0.695980 0.694118 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.618123869022406,
"density_atomic": 0.07935645887143909,
"volume": 226.82463728832434,
"volume_molar": 7.588721631034632,
"formula_full": "Li4 V2 F12",
"formula_reduced": "Li2VF6",
"formula_anonymous": "AB2C6",
"energy": -104.68376066,
"energy_per_atom": -5.8157644811111116,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.73976066,
"band_gap": 2.1149,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0003495,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.682000Z",
"spacegroup": 36
}
]
}