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{
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"formula_full": "Na16 Al12 Si12 I3 Cl1 O48",
"formula_reduced": "Na16Al12Si12I3ClO48",
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"energy": -655.10928042,
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{
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"structure_string": "Ca4 Mg1 Zn1 As4 H8 O20\n1.0\n-0.048697 -0.019104 5.658502\n5.637515 -0.038479 -1.944824\n0.248409 13.051243 1.951285\nCa Mg Zn As H O\n4 1 1 4 8 20\ndirect\n0.232164 0.587650 0.118541 Ca\n0.730550 0.088019 0.619128 Ca\n0.269450 0.911981 0.380872 Ca\n0.767836 0.412350 0.881459 Ca\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.950459 0.284504 0.377271 As\n0.448731 0.783486 0.876999 As\n0.551269 0.216514 0.123001 As\n0.049541 0.715496 0.622729 As\n0.727292 0.812503 0.346874 H\n0.228516 0.312112 0.847191 H\n0.771484 0.687888 0.152809 H\n0.272708 0.187497 0.653126 H\n0.541016 0.574538 0.302230 H\n0.041610 0.072904 0.802140 H\n0.958390 0.927096 0.197860 H\n0.458984 0.425462 0.697770 H\n0.640800 0.223329 0.435723 O\n0.137507 0.718386 0.934339 O\n0.862493 0.281614 0.065661 O\n0.359200 0.776671 0.564277 O\n0.058375 0.536574 0.303903 O\n0.557627 0.035794 0.803912 O\n0.442373 0.964206 0.196088 O\n0.941625 0.463426 0.696097 O\n0.559517 0.679867 0.364489 O\n0.058350 0.181375 0.863713 O\n0.941650 0.818625 0.136287 O\n0.440483 0.320133 0.635511 O\n0.126880 0.281357 0.474366 O\n0.619536 0.777712 0.975956 O\n0.380464 0.222288 0.024044 O\n0.873120 0.718643 0.525634 O\n0.967775 0.035878 0.308631 O\n0.468478 0.535369 0.808391 O\n0.531522 0.464631 0.191609 O\n0.032225 0.964122 0.691369 O\n",
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"formula_full": "Ca4 Mg1 Zn1 As4 H8 O20",
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{
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"structure_string": "Mg1 V1 Cr2 Fe3 P6 O24\n1.0\n8.613903 -0.014310 0.030808\n4.287260 -7.580382 -0.007971\n4.253208 -2.565726 -7.104555\nMg V Cr Fe P O\n1 1 2 3 6 24\ndirect\n0.877673 0.376035 0.377023 Mg\n0.592284 0.135361 0.136448 V\n0.002827 0.998969 -0.002014 Cr\n0.473569 0.509579 0.507070 Cr\n0.033571 0.654765 0.658595 Fe\n0.428620 0.858261 0.855497 Fe\n0.232480 0.253361 0.252554 Fe\n0.246267 0.256044 0.549566 P\n0.237009 0.947626 0.255963 P\n0.246045 0.552784 0.944272 P\n0.725274 0.467636 0.055434 P\n0.731277 0.051211 0.755688 P\n0.725317 0.754384 0.468064 P\n0.063772 0.110196 0.315692 O\n0.071461 0.504780 0.108692 O\n0.070193 0.316445 0.499030 O\n0.230568 0.099603 0.742925 O\n0.417575 0.198627 0.382543 O\n0.266435 0.420491 0.557528 O\n0.217003 0.928792 0.098380 O\n0.260061 0.753407 0.419233 O\n0.551103 0.609619 0.997816 O\n0.263422 0.558579 0.752540 O\n0.765076 0.265230 0.072716 O\n0.557782 0.993096 0.847260 O\n0.411469 -0.000255 0.197331 O\n0.232347 0.746193 0.917957 O\n0.683992 0.463910 0.255457 O\n0.419408 0.383400 -0.002263 O\n0.686968 0.252406 0.604283 O\n0.776593 0.065423 0.904621 O\n0.681847 0.602390 0.462363 O\n0.554792 0.844798 0.606494 O\n0.766339 0.903096 0.264306 O\n0.905638 0.669163 0.518452 O\n0.903641 0.517992 0.909364 O\n0.909051 0.906291 0.674997 O\n",
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{
"id": "mp-771022",
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"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n0.119184 -6.513914 5.161495\n8.708286 -0.108191 -5.046549\n-0.006131 6.560355 5.222405\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.287071 0.084046 0.557597 Na\n0.787305 0.084029 0.057424 Na\n0.255349 0.255473 0.253507 Na\n0.755113 0.255464 0.753502 Na\n0.206348 0.914130 0.949012 Na\n0.706193 0.914100 0.449153 Na\n0.021579 0.285822 0.488120 Li\n0.521381 0.285352 0.988628 Li\n0.487255 0.721622 0.012744 Li\n0.986985 0.721493 0.512810 Li\n0.255808 0.723910 0.235572 Li\n0.755810 0.724021 0.735849 Li\n0.694923 0.349907 0.440235 Fe\n0.809660 0.654453 0.058452 Fe\n0.195074 0.350043 0.940181 Fe\n0.309625 0.654613 0.558165 Fe\n0.435703 0.424071 0.688256 P\n0.935795 0.424034 0.188361 P\n0.063813 0.581956 0.807331 P\n0.563731 0.581890 0.307328 P\n0.010515 0.043418 0.761795 C\n0.510770 0.043578 0.261547 C\n0.486637 0.951996 0.746174 C\n0.986612 0.952015 0.246083 C\n0.059778 0.099500 0.337195 O\n0.559891 0.099446 0.837367 O\n0.153413 0.112204 0.907006 O\n0.653380 0.112193 0.406996 O\n0.949218 0.126315 0.695433 O\n0.449881 0.126613 0.195020 O\n0.525143 0.329474 0.581820 O\n0.025501 0.329689 0.082082 O\n0.356496 0.329877 0.788621 O\n0.856704 0.329946 0.288943 O\n0.280787 0.433318 0.552642 O\n0.780765 0.433123 0.052755 O\n0.938530 0.417421 0.668354 O\n0.438385 0.417383 0.168233 O\n0.571516 0.587579 0.821881 O\n0.071285 0.587641 0.321804 O\n0.210799 0.576874 0.957184 O\n0.710635 0.576837 0.457336 O\n0.152643 0.678859 0.714785 O\n0.652855 0.678833 0.215011 O\n0.956586 0.669195 0.893310 O\n0.456576 0.669335 0.393114 O\n0.552745 0.863841 0.797141 O\n0.052910 0.864031 0.297247 O\n0.344676 0.889754 0.601152 O\n0.844626 0.889646 0.101063 O\n0.432643 0.894885 0.184108 O\n0.932571 0.894750 0.684566 O\n",
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"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
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},
{
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"structure_string": "Al4 H40 C12 N24 O4 F20\n1.0\n7.724515 0.000000 -1.879288\n0.000000 8.781172 0.000000\n0.345867 0.000000 13.751974\nAl H C N O F\n4 40 12 24 4 20\ndirect\n0.209368 0.221250 0.302510 Al\n0.790632 0.778750 0.697490 Al\n0.790632 0.721250 0.197490 Al\n0.209368 0.278750 0.802510 Al\n0.196723 0.074570 0.102757 H\n0.803277 0.925430 0.897243 H\n0.803277 0.574570 0.397243 H\n0.196723 0.425430 0.602757 H\n0.571803 0.384879 0.210175 H\n0.428197 0.615121 0.789825 H\n0.428197 0.884879 0.289825 H\n0.571803 0.115121 0.710175 H\n0.061848 0.828094 0.146248 H\n0.938152 0.171906 0.853752 H\n0.938152 0.328094 0.353752 H\n0.061848 0.671906 0.646248 H\n0.132873 0.533028 0.127987 H\n0.867127 0.466972 0.872013 H\n0.867127 0.033028 0.372013 H\n0.132873 0.966972 0.627987 H\n0.660647 0.015044 0.119452 H\n0.339353 0.984956 0.880548 H\n0.339353 0.515044 0.380548 H\n0.660647 0.484956 0.619452 H\n0.261789 0.139858 0.997758 H\n0.738211 0.860142 0.002242 H\n0.738211 0.639858 0.502242 H\n0.261789 0.360142 0.497758 H\n0.532437 0.188177 0.221777 H\n0.467563 0.811823 0.778223 H\n0.467563 0.688177 0.278223 H\n0.532437 0.311823 0.721777 H\n0.003678 0.555028 0.726599 H\n0.996322 0.444972 0.273401 H\n0.996322 0.055028 0.773401 H\n0.003678 0.944972 0.226599 H\n0.680478 0.482658 0.081440 H\n0.319522 0.517342 0.918560 H\n0.319522 0.982658 0.418560 H\n0.680478 0.017342 0.581440 H\n0.212658 0.418895 0.042211 H\n0.787342 0.581105 0.957789 H\n0.787342 0.918895 0.457789 H\n0.212658 0.081105 0.542211 H\n0.240794 0.647300 0.027668 C\n0.759206 0.352700 0.972332 C\n0.759206 0.147300 0.472332 C\n0.240794 0.852700 0.527668 C\n0.260614 0.593681 0.511248 C\n0.739386 0.406319 0.488752 C\n0.739386 0.093681 0.988752 C\n0.260614 0.906319 0.011248 C\n0.647757 0.252905 0.107084 C\n0.352243 0.747095 0.892916 C\n0.352243 0.752905 0.392916 C\n0.647757 0.247095 0.607084 C\n0.688594 0.373378 0.054858 N\n0.311406 0.626622 0.945142 N\n0.311406 0.873378 0.445142 N\n0.688594 0.126622 0.554858 N\n0.217557 0.786890 0.061885 N\n0.782443 0.213110 0.938115 N\n0.782443 0.286890 0.438115 N\n0.217557 0.713110 0.561885 N\n0.674434 0.112167 0.073728 N\n0.325566 0.887833 0.926272 N\n0.325566 0.612167 0.426272 N\n0.674434 0.387833 0.573728 N\n0.243049 0.047025 0.040641 N\n0.756951 0.952975 0.959359 N\n0.756951 0.547025 0.459359 N\n0.243049 0.452975 0.540641 N\n0.584342 0.274641 0.186965 N\n0.415658 0.725359 0.813035 N\n0.415658 0.774641 0.313035 N\n0.584342 0.225359 0.686965 N\n0.198610 0.524077 0.071709 N\n0.801390 0.475923 0.928291 N\n0.801390 0.024077 0.428291 N\n0.198610 0.975923 0.571709 N\n0.036206 0.364920 0.326126 O\n0.963794 0.635080 0.673874 O\n0.963794 0.864920 0.173874 O\n0.036206 0.135080 0.826126 O\n0.379761 0.086836 0.289866 F\n0.620239 0.913164 0.710134 F\n0.620239 0.586836 0.210134 F\n0.379761 0.413164 0.789866 F\n0.354768 0.385734 0.314112 F\n0.645232 0.614266 0.685888 F\n0.645232 0.885734 0.185888 F\n0.354768 0.114266 0.814112 F\n0.143623 0.240098 0.170949 F\n0.856377 0.759902 0.829051 F\n0.856377 0.740098 0.329051 F\n0.143623 0.259902 0.670949 F\n0.276825 0.193635 0.439871 F\n0.723175 0.806365 0.560129 F\n0.723175 0.693635 0.060129 F\n0.276825 0.306365 0.939871 F\n0.051708 0.067228 0.305315 F\n0.948292 0.932772 0.694685 F\n0.948292 0.567228 0.194685 F\n0.051708 0.432772 0.805315 F\n",
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{
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{
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"structure_string": "Li12 Mn2 Fe2 P4 C4 O28\n1.0\n0.503792 5.019288 6.501433\n-0.503122 -5.019572 6.501664\n8.099138 -4.841974 0.000498\nLi Mn Fe P C O\n12 2 2 4 4 28\ndirect\n0.578571 0.671374 0.103486 Li\n0.078699 0.171479 0.103482 Li\n0.919693 0.830280 0.894610 Li\n0.419721 0.330363 0.894557 Li\n0.280729 0.735578 0.271341 Li\n0.780880 0.235622 0.271389 Li\n0.514406 0.969103 0.271490 Li\n0.014473 0.469214 0.271434 Li\n0.988408 0.532548 0.728579 Li\n0.488448 0.032528 0.728528 Li\n0.217235 0.761530 0.728365 Li\n0.717382 0.261480 0.728398 Li\n0.565332 0.684559 0.662298 Mn\n0.065365 0.184687 0.662318 Mn\n0.435137 0.314893 0.332231 Fe\n0.935022 0.814976 0.332066 Fe\n0.697150 0.552802 0.408263 P\n0.197163 0.052826 0.408244 P\n0.801089 0.948872 0.590455 P\n0.301011 0.448939 0.590446 P\n0.726631 0.023459 0.039079 C\n0.226586 0.523446 0.039070 C\n0.775574 0.474486 0.963563 C\n0.275563 0.974502 0.963540 C\n0.862323 0.887671 0.062409 O\n0.362307 0.387691 0.062421 O\n0.381149 0.868894 0.104086 O\n0.881250 0.368970 0.104103 O\n0.699001 0.051157 0.163034 O\n0.199011 0.551074 0.163069 O\n0.671925 0.078055 0.427470 O\n0.171848 0.578131 0.427488 O\n0.549323 0.700597 0.424433 O\n0.049382 0.200672 0.424408 O\n0.947836 0.802121 0.571261 O\n0.447713 0.302196 0.571197 O\n0.824169 0.425721 0.572816 O\n0.324169 0.925726 0.572792 O\n0.805301 0.444832 0.841064 O\n0.305291 0.944862 0.841042 O\n0.120242 0.629767 0.899259 O\n0.620368 0.129749 0.899253 O\n0.639776 0.610084 0.939569 O\n0.139820 0.110156 0.939552 O\n0.608042 0.454839 0.306444 O\n0.107988 0.954930 0.306397 O\n0.795117 0.641976 0.306479 O\n0.295202 0.141934 0.306481 O\n0.890437 0.044706 0.694060 O\n0.390375 0.544763 0.694051 O\n0.705226 0.859554 0.694079 O\n0.205139 0.359626 0.694049 O\n",
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{
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{
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{
"id": "mp-1176354",
"created_at": "2022-09-04T14:43:53.181802Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.665867 0.000000 0.000000\n0.180728 8.727198 0.000000\n0.055604 0.410398 10.192261\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.761646 0.916598 0.122177 Na\n0.500725 0.740451 0.371521 Na\n0.000114 0.741261 0.874545 Na\n0.499253 0.742358 0.876759 Na\n0.499803 0.254712 0.125488 Na\n0.498673 0.260396 0.627404 Na\n0.771877 0.916021 0.622749 Li\n0.968939 0.715864 0.383281 Li\n0.026257 0.276465 0.116212 Li\n0.014805 0.274874 0.624802 Li\n0.217513 0.090393 0.376588 Li\n0.232299 0.096427 0.872388 Li\n0.248542 0.642746 0.117328 Fe\n0.242955 0.657525 0.605583 Fe\n0.755984 0.338692 0.393203 Fe\n0.759014 0.348345 0.890863 Fe\n0.761143 0.582305 0.150172 P\n0.752048 0.590100 0.644556 P\n0.240768 0.406096 0.355376 P\n0.249432 0.407749 0.855262 P\n0.238236 0.957700 0.136791 C\n0.239336 0.960808 0.637753 C\n0.762532 0.038254 0.367674 C\n0.756315 0.057352 0.849368 C\n0.780885 0.893218 0.349317 O\n0.743527 0.913565 0.824928 O\n0.245105 0.927633 0.013205 O\n0.248412 0.922035 0.516084 O\n0.247857 0.844988 0.225393 O\n0.243640 0.852955 0.730835 O\n0.936224 0.684264 0.099344 O\n0.565478 0.674282 0.112295 O\n0.926915 0.699134 0.598399 O\n0.555806 0.678689 0.601377 O\n0.773426 0.562247 0.303269 O\n0.226356 0.569667 0.409903 O\n0.754952 0.568370 0.796765 O\n0.256198 0.562685 0.922899 O\n0.768708 0.421450 0.090700 O\n0.222235 0.421303 0.202749 O\n0.771205 0.431067 0.584126 O\n0.221455 0.436617 0.704178 O\n0.441043 0.320338 0.391897 O\n0.071976 0.299219 0.411559 O\n0.443402 0.308273 0.881334 O\n0.076149 0.305012 0.911489 O\n0.758062 0.136667 0.267233 O\n0.777959 0.157987 0.752394 O\n0.748665 0.089807 0.485539 O\n0.748524 0.105279 0.968402 O\n0.222294 0.097199 0.176190 O\n0.225333 0.102554 0.670358 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8646672259457424,
"density_atomic": 0.08770035146188715,
"volume": 592.9280685106282,
"volume_molar": 6.866723632934475,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -370.23270478,
"energy_per_atom": -7.119859707307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.97270478,
"band_gap": 3.9236,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9995248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.008000Z",
"spacegroup": 1
}
]
}