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{
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"structure_string": "K44 Sb22 F110\n1.0\n0.000000 0.000000 -6.618692\n-17.471585 -0.129328 0.000000\n5.285260 28.568406 0.000000\nK Sb F\n44 22 110\ndirect\n0.248992 0.079136 0.808107 K\n0.748992 0.920864 0.191893 K\n0.750042 0.102684 0.737572 K\n0.250042 0.897316 0.262428 K\n0.240911 0.443711 0.898259 K\n0.740911 0.556289 0.101741 K\n0.743289 0.465618 0.829223 K\n0.243289 0.534382 0.170777 K\n0.237670 0.352616 0.624163 K\n0.737670 0.647384 0.375837 K\n0.736076 0.373722 0.556592 K\n0.236076 0.626278 0.443408 K\n0.729489 0.010318 0.466619 K\n0.229489 0.989682 0.533381 K\n0.245326 0.261601 0.353030 K\n0.745326 0.738399 0.646970 K\n0.747124 0.283396 0.283753 K\n0.247124 0.716604 0.716247 K\n0.231809 0.171234 0.078672 K\n0.731809 0.828766 0.921328 K\n0.731152 0.191664 0.011647 K\n0.231152 0.808336 0.988353 K\n0.754817 0.044885 0.885913 K\n0.254817 0.955115 0.114087 K\n0.254343 0.135829 0.658681 K\n0.754343 0.864171 0.341319 K\n0.230363 0.229793 0.932570 K\n0.730363 0.770207 0.067430 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0.321172 Sb\n0.747064 0.529806 0.678828 Sb\n0.753270 0.347851 0.133226 Sb\n0.253270 0.652149 0.866774 Sb\n0.252567 0.380378 0.048569 Sb\n0.752567 0.619622 0.951431 Sb\n0.194236 0.034304 0.893795 F\n0.694236 0.965696 0.106205 F\n0.464933 0.106208 0.955979 F\n0.964933 0.893792 0.044021 F\n0.475584 0.942805 0.919709 F\n0.975584 0.057195 0.080291 F\n0.049326 0.922533 0.934216 F\n0.549326 0.077467 0.065784 F\n0.036116 0.106153 0.973480 F\n0.536116 0.893847 0.026520 F\n0.760172 0.234418 0.925798 F\n0.260172 0.765582 0.074202 F\n0.969829 0.169423 0.852444 F\n0.469829 0.830577 0.147556 F\n0.950895 0.342585 0.891136 F\n0.450895 0.657415 0.108864 F\n0.514874 0.332343 0.894216 F\n0.014874 0.667657 0.105784 F\n0.530920 0.163561 0.854986 F\n0.030920 0.836439 0.145014 F\n0.260553 0.311192 0.709701 F\n0.760553 0.688808 0.290299 F\n0.470185 0.209260 0.745468 F\n0.970185 0.790740 0.254532 F\n0.454056 0.381254 0.785219 F\n0.954056 0.618746 0.214781 F\n0.012793 0.374320 0.778276 F\n0.512793 0.625680 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"nsites": 176,
"nelements": 3,
"elements": [
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"chemical_system": "F-K-Sb",
"density": 3.2660497748935886,
"density_atomic": 0.053347899704326955,
"volume": 3299.09895188854,
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"formula_full": "K44 Sb22 F110",
"formula_reduced": "K2SbF5",
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"updated_at": "2021-11-28T01:36:37.644000Z",
"spacegroup": 4
},
{
"id": "mp-601774",
"created_at": "2022-09-04T14:42:11.011777Z",
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},
{
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"elements": [
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"chemical_system": "B-Mg-O",
"density": 2.083044098150938,
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"updated_at": "2021-11-28T01:35:36.193000Z",
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},
{
"id": "mp-647305",
"created_at": "2022-09-04T14:41:49.250234Z",
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"elements": [
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],
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"density": 6.125822416570065,
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"formula_full": "Si16 Ag80 Cl16 O64",
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"energy": -866.24040905,
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"updated_at": "2021-11-28T01:35:25.209000Z",
"spacegroup": 14
},
{
"id": "mp-1196459",
"created_at": "2022-09-04T14:44:26.637629Z",
"structure_string": "Al16 Sb40 Se48 Br72\n1.0\n0.000000 9.779849 0.000000\n-0.085970 0.000000 23.982609\n27.104946 0.000000 -5.865254\nAl Sb Se Br\n16 40 48 72\ndirect\n0.773690 0.855261 0.313162 Al\n0.773690 0.644739 0.686838 Al\n0.226310 0.144739 0.686838 Al\n0.226310 0.355261 0.313162 Al\n0.740582 0.586169 0.435873 Al\n0.740582 0.913831 0.564127 Al\n0.259418 0.413831 0.564127 Al\n0.259418 0.086169 0.435873 Al\n0.737841 0.462371 0.193630 Al\n0.737841 0.037629 0.806370 Al\n0.262159 0.537629 0.806370 Al\n0.262159 0.962371 0.193630 Al\n0.230526 0.596371 0.042671 Al\n0.230526 0.903629 0.957329 Al\n0.769474 0.403629 0.957329 Al\n0.769474 0.096371 0.042671 Al\n0.291608 0.750000 0.500000 Sb\n0.708392 0.250000 0.500000 Sb\n0.047752 0.842938 0.435628 Sb\n0.047752 0.657062 0.564372 Sb\n0.952248 0.157062 0.564372 Sb\n0.952248 0.342938 0.435628 Sb\n0.425963 0.852831 0.412561 Sb\n0.425963 0.647169 0.587439 Sb\n0.574037 0.147169 0.587439 Sb\n0.574037 0.352831 0.412561 Sb\n0.234836 0.712687 0.346098 Sb\n0.234836 0.787313 0.653902 Sb\n0.765164 0.287313 0.653902 Sb\n0.765164 0.212687 0.346098 Sb\n0.084017 0.549354 0.300462 Sb\n0.084017 0.950646 0.699538 Sb\n0.915983 0.450646 0.699538 Sb\n0.915983 0.049354 0.300462 Sb\n0.469853 0.574532 0.300889 Sb\n0.469853 0.925468 0.699111 Sb\n0.530147 0.425468 0.699111 Sb\n0.530147 0.074532 0.300889 Sb\n0.241334 0.627271 0.201285 Sb\n0.241334 0.872729 0.798715 Sb\n0.758666 0.372729 0.798715 Sb\n0.758666 0.127271 0.201285 Sb\n0.796698 0.750000 0.000000 Sb\n0.203302 0.250000 0.000000 Sb\n0.548207 0.878438 0.040651 Sb\n0.548207 0.621562 0.959349 Sb\n0.451793 0.121562 0.959349 Sb\n0.451793 0.378438 0.040651 Sb\n0.922466 0.905437 0.066004 Sb\n0.922466 0.594563 0.933996 Sb\n0.077534 0.094563 0.933996 Sb\n0.077534 0.405437 0.066004 Sb\n0.722947 0.814260 0.148260 Sb\n0.722947 0.685740 0.851740 Sb\n0.277053 0.185740 0.851740 Sb\n0.277053 0.314260 0.148260 Sb\n0.269792 0.869989 0.494334 Se\n0.269792 0.630011 0.505666 Se\n0.730208 0.130011 0.505666 Se\n0.730208 0.369989 0.494334 Se\n0.075977 0.730481 0.434905 Se\n0.075977 0.769519 0.565095 Se\n0.924023 0.269519 0.565095 Se\n0.924023 0.230481 0.434905 Se\n0.458611 0.741099 0.401110 Se\n0.458611 0.758901 0.598890 Se\n0.541389 0.258901 0.598890 Se\n0.541389 0.241099 0.401110 Se\n0.201821 0.846482 0.358594 Se\n0.201821 0.653518 0.641406 Se\n0.798179 0.153518 0.641406 Se\n0.798179 0.346482 0.358594 Se\n0.265082 0.607305 0.369307 Se\n0.265082 0.892695 0.630693 Se\n0.734918 0.392695 0.630693 Se\n0.734918 0.107305 0.369307 Se\n0.437038 0.669384 0.267671 Se\n0.437038 0.830616 0.732329 Se\n0.562962 0.330616 0.732329 Se\n0.562962 0.169384 0.267671 Se\n0.031392 0.637844 0.262691 Se\n0.031392 0.862156 0.737309 Se\n0.968608 0.362156 0.737309 Se\n0.968608 0.137844 0.262691 Se\n0.292182 0.510631 0.243175 Se\n0.292182 0.989369 0.756825 Se\n0.707818 0.489369 0.756825 Se\n0.707818 0.010631 0.243175 Se\n0.770303 0.863962 0.983812 Se\n0.770303 0.636038 0.016188 Se\n0.229697 0.136038 0.016188 Se\n0.229697 0.363962 0.983812 Se\n0.575280 0.773766 0.063304 Se\n0.575280 0.726234 0.936696 Se\n0.424720 0.226234 0.936696 Se\n0.424720 0.273766 0.063304 Se\n0.950290 0.808607 0.097013 Se\n0.950290 0.691393 0.902987 Se\n0.049710 0.191393 0.902987 Se\n0.049710 0.308607 0.097013 Se\n0.691261 0.936443 0.113831 Se\n0.691261 0.563557 0.886169 Se\n0.308739 0.063557 0.886169 Se\n0.308739 0.436443 0.113831 Se\n0.199705 0.729716 0.190259 Br\n0.199705 0.770284 0.809741 Br\n0.800295 0.270284 0.809741 Br\n0.800295 0.229716 0.190259 Br\n0.752620 0.712262 0.161574 Br\n0.752620 0.787738 0.838426 Br\n0.247380 0.287738 0.838426 Br\n0.247380 0.212262 0.161574 Br\n0.843785 0.780559 0.350489 Br\n0.843785 0.719441 0.649511 Br\n0.156215 0.219441 0.649511 Br\n0.156215 0.280559 0.350489 Br\n0.548393 0.837895 0.287794 Br\n0.548393 0.662105 0.712206 Br\n0.451607 0.162105 0.712206 Br\n0.451607 0.337895 0.287794 Br\n0.914261 0.856274 0.245702 Br\n0.914261 0.643726 0.754298 Br\n0.085739 0.143726 0.754298 Br\n0.085739 0.356274 0.245702 Br\n0.795953 0.939070 0.371562 Br\n0.795953 0.560930 0.628438 Br\n0.204047 0.060930 0.628438 Br\n0.204047 0.439070 0.371562 Br\n0.683776 0.661553 0.501624 Br\n0.683776 0.838447 0.498376 Br\n0.316224 0.338447 0.498376 Br\n0.316224 0.161553 0.501624 Br\n0.778659 0.624069 0.365934 Br\n0.778659 0.875931 0.634066 Br\n0.221341 0.375931 0.634066 Br\n0.221341 0.124069 0.365934 Br\n0.562721 0.520916 0.420643 Br\n0.562721 0.979084 0.579357 Br\n0.437279 0.479084 0.579357 Br\n0.437279 0.020916 0.420643 Br\n0.942984 0.545036 0.454239 Br\n0.942984 0.954964 0.545761 Br\n0.057016 0.454964 0.545761 Br\n0.057016 0.045036 0.454239 Br\n0.721279 0.458974 0.275446 Br\n0.721279 0.041026 0.724554 Br\n0.278721 0.541026 0.724554 Br\n0.278721 0.958974 0.275446 Br\n0.617724 0.542045 0.181392 Br\n0.617724 0.957955 0.818608 Br\n0.382276 0.457955 0.818608 Br\n0.382276 0.042045 0.181392 Br\n0.664530 0.378252 0.141096 Br\n0.664530 0.121748 0.858904 Br\n0.335470 0.621748 0.858904 Br\n0.335470 0.878252 0.141096 Br\n0.970524 0.475031 0.177268 Br\n0.970524 0.024969 0.822732 Br\n0.029476 0.524969 0.822732 Br\n0.029476 0.975031 0.177268 Br\n0.164889 0.673484 0.007586 Br\n0.164889 0.826516 0.992414 Br\n0.835111 0.326516 0.992414 Br\n0.835111 0.173484 0.007586 Br\n0.431226 0.620628 0.087029 Br\n0.431226 0.879372 0.912971 Br\n0.568774 0.379372 0.912971 Br\n0.568774 0.120628 0.087029 Br\n0.055820 0.578022 0.093613 Br\n0.055820 0.921978 0.906387 Br\n0.944180 0.421978 0.906387 Br\n0.944180 0.078022 0.093613 Br\n0.269894 0.519196 0.978709 Br\n0.269894 0.980804 0.021291 Br\n0.730106 0.480804 0.021291 Br\n0.730106 0.019196 0.978709 Br\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Al",
"Sb",
"Se",
"Br"
],
"chemical_system": "Al-Br-Sb-Se",
"density": 3.880584647091189,
"density_atomic": 0.027705918612095204,
"volume": 6352.433300051854,
"volume_molar": 21.735936080354307,
"formula_full": "Al16 Sb40 Se48 Br72",
"formula_reduced": "Al2Sb5(Se2Br3)3",
"formula_anonymous": "A2B5C6D9",
"energy": -689.0520045400001,
"energy_per_atom": -3.9150682076136367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -627.94800454,
"band_gap": 1.81,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.061000Z",
"spacegroup": 13
},
{
"id": "mp-1198079",
"created_at": "2022-09-04T14:43:58.864982Z",
"structure_string": "V8 P24 Pb32 O112\n1.0\n-0.006076 0.000000 13.480986\n13.710277 0.000000 -0.453989\n0.000000 14.026957 0.000000\nV P Pb O\n8 24 32 112\ndirect\n0.866228 0.450548 0.606978 V\n0.633772 0.549452 0.106978 V\n0.133772 0.549452 0.393022 V\n0.366228 0.450548 0.893022 V\n0.629908 0.058765 0.590911 V\n0.870092 0.941235 0.090911 V\n0.370092 0.941235 0.409089 V\n0.129908 0.058765 0.909089 V\n0.557790 0.848962 0.512758 P\n0.942210 0.151038 0.012758 P\n0.442210 0.151038 0.487242 P\n0.057790 0.848962 0.987242 P\n0.944821 0.655230 0.517712 P\n0.555179 0.344770 0.017712 P\n0.055179 0.344770 0.482288 P\n0.444821 0.655230 0.982288 P\n0.737621 0.254487 0.701929 P\n0.762379 0.745513 0.201929 P\n0.262379 0.745513 0.298071 P\n0.237621 0.254487 0.798071 P\n0.531391 0.025367 0.842486 P\n0.968609 0.974633 0.342486 P\n0.468609 0.974633 0.157514 P\n0.031391 0.025367 0.657514 P\n0.568486 0.536282 0.349593 P\n0.931514 0.463718 0.849593 P\n0.431514 0.463718 0.650407 P\n0.068486 0.536282 0.150407 P\n0.731724 0.749391 0.771205 P\n0.768276 0.250609 0.271205 P\n0.268276 0.250609 0.228795 P\n0.231724 0.749391 0.728795 P\n0.623177 0.355396 0.487144 Pb\n0.876823 0.644604 0.987144 Pb\n0.376823 0.644604 0.512856 Pb\n0.123177 0.355396 0.012856 Pb\n0.839053 0.504886 0.315191 Pb\n0.660947 0.495114 0.815191 Pb\n0.160947 0.495114 0.684809 Pb\n0.339053 0.504886 0.184809 Pb\n0.858974 0.162892 0.491097 Pb\n0.641026 0.837108 0.991097 Pb\n0.141026 0.837108 0.508903 Pb\n0.358974 0.162892 0.008903 Pb\n0.668045 0.636089 0.547182 Pb\n0.831955 0.363911 0.047182 Pb\n0.331955 0.363911 0.452818 Pb\n0.168045 0.636089 0.952818 Pb\n0.833426 0.868521 0.545755 Pb\n0.666574 0.131479 0.045755 Pb\n0.166574 0.131479 0.454245 Pb\n0.333426 0.868521 0.954245 Pb\n0.985632 0.254686 0.751501 Pb\n0.514368 0.745314 0.251501 Pb\n0.014368 0.745314 0.248499 Pb\n0.485632 0.254686 0.748499 Pb\n0.772296 0.011261 0.790542 Pb\n0.727704 0.988739 0.290542 Pb\n0.227704 0.988739 0.209458 Pb\n0.272296 0.011261 0.709458 Pb\n0.491676 0.778373 0.750251 Pb\n0.008324 0.221627 0.250251 Pb\n0.508324 0.221627 0.249749 Pb\n0.991676 0.778373 0.749749 Pb\n0.837144 0.684621 0.497620 O\n0.662856 0.315379 0.997620 O\n0.162856 0.315379 0.502380 O\n0.337144 0.684621 0.002380 O\n0.664636 0.814151 0.496213 O\n0.835364 0.185849 0.996213 O\n0.335364 0.185849 0.503787 O\n0.164636 0.814151 0.003787 O\n0.497562 0.764644 0.562204 O\n0.002438 0.235356 0.062204 O\n0.502438 0.235356 0.437796 O\n0.997562 0.764644 0.937796 O\n0.510909 0.879572 0.416318 O\n0.989091 0.120428 0.916318 O\n0.489091 0.120428 0.583682 O\n0.010909 0.879572 0.083682 O\n0.792988 0.185136 0.768081 O\n0.707012 0.814864 0.268081 O\n0.207012 0.814864 0.231919 O\n0.292988 0.185136 0.731919 O\n0.999279 0.745445 0.567359 O\n0.500721 0.254555 0.067359 O\n0.000721 0.254555 0.432641 O\n0.499279 0.745445 0.932641 O\n0.672987 0.196912 0.625270 O\n0.827013 0.803088 0.125270 O\n0.327013 0.803088 0.374730 O\n0.172987 0.196912 0.874730 O\n0.559447 0.934451 0.587675 O\n0.940553 0.065549 0.087675 O\n0.440553 0.065549 0.412325 O\n0.059447 0.934451 0.912325 O\n0.995266 0.629452 0.422026 O\n0.504734 0.370548 0.922026 O\n0.004734 0.370548 0.577974 O\n0.495266 0.629452 0.077974 O\n0.835379 0.437621 0.491669 O\n0.664621 0.562379 0.991669 O\n0.164621 0.562379 0.508331 O\n0.335379 0.437621 0.008331 O\n0.553678 0.556119 0.241288 O\n0.946322 0.443881 0.741288 O\n0.446322 0.443881 0.758712 O\n0.053678 0.556119 0.258712 O\n0.598513 0.055096 0.755649 O\n0.901487 0.944904 0.255649 O\n0.401487 0.944904 0.244351 O\n0.098513 0.055096 0.744351 O\n0.529459 0.627984 0.401940 O\n0.970541 0.372016 0.901940 O\n0.470541 0.372016 0.598060 O\n0.029459 0.627984 0.098060 O\n0.679294 0.527266 0.379515 O\n0.820706 0.472734 0.879515 O\n0.320706 0.472734 0.620485 O\n0.179294 0.527266 0.120485 O\n0.654312 0.071858 0.476865 O\n0.845688 0.928142 0.976865 O\n0.345688 0.928142 0.523135 O\n0.154312 0.071858 0.023135 O\n0.763309 0.500034 0.655464 O\n0.736691 0.499966 0.155464 O\n0.236691 0.499966 0.344536 O\n0.263309 0.500034 0.844536 O\n0.667411 0.836139 0.806258 O\n0.832589 0.163861 0.306258 O\n0.332589 0.163861 0.193742 O\n0.167411 0.836139 0.693742 O\n0.948526 0.570148 0.591993 O\n0.551474 0.429852 0.091993 O\n0.051474 0.429852 0.408007 O\n0.448526 0.570148 0.908007 O\n0.822141 0.312104 0.645623 O\n0.677859 0.687896 0.145623 O\n0.177859 0.687896 0.354377 O\n0.322141 0.312104 0.854377 O\n0.666563 0.322319 0.753397 O\n0.833437 0.677681 0.253397 O\n0.333437 0.677681 0.246603 O\n0.166563 0.322319 0.746603 O\n0.478452 0.117679 0.877818 O\n0.021548 0.882321 0.377818 O\n0.521548 0.882321 0.122182 O\n0.978452 0.117679 0.622182 O\n0.454332 0.943178 0.814607 O\n0.045668 0.056822 0.314607 O\n0.545668 0.056822 0.185393 O\n0.954332 0.943178 0.685393 O\n0.743990 0.010665 0.627850 O\n0.756010 0.989335 0.127850 O\n0.256010 0.989335 0.372150 O\n0.243990 0.010665 0.872150 O\n0.512573 0.440901 0.381413 O\n0.987427 0.559099 0.881413 O\n0.487427 0.559099 0.618587 O\n0.012573 0.440901 0.118587 O\n0.601354 0.989995 0.923836 O\n0.898646 0.010005 0.423836 O\n0.398646 0.010005 0.076164 O\n0.101354 0.989995 0.576164 O\n0.657262 0.671765 0.727250 O\n0.842738 0.328235 0.227250 O\n0.342738 0.328235 0.272750 O\n0.157262 0.671765 0.772750 O\n0.806985 0.787537 0.694631 O\n0.693015 0.212463 0.194631 O\n0.193015 0.212463 0.305369 O\n0.306985 0.787537 0.805369 O\n0.790488 0.707603 0.854546 O\n0.709512 0.292397 0.354546 O\n0.209512 0.292397 0.145454 O\n0.290488 0.707603 0.645454 O\n",
"nsites": 176,
"nelements": 4,
"elements": [
"V",
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb-V",
"density": 6.131728971781926,
"density_atomic": 0.06788718439762086,
"volume": 2592.536449429887,
"volume_molar": 8.870806490850796,
"formula_full": "V8 P24 Pb32 O112",
"formula_reduced": "VP3(Pb2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -1288.4669475300002,
"energy_per_atom": -7.320834929147728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1197.92294753,
"band_gap": 2.2266,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.761000Z",
"spacegroup": 14
},
{
"id": "mp-707391",
"created_at": "2022-09-04T14:40:59.683682Z",
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{
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{
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C\n0.521519 0.121220 0.150974 C\n0.978481 0.121220 0.650974 C\n0.021519 0.878780 0.349026 C\n0.800218 0.674590 0.699240 C\n0.199782 0.325410 0.300760 C\n0.300218 0.325410 0.800760 C\n0.699782 0.674590 0.199240 C\n0.973941 0.625182 0.904686 C\n0.026059 0.374818 0.095314 C\n0.473941 0.374818 0.595314 C\n0.526059 0.625182 0.404685 C\n0.583192 0.958786 0.751305 C\n0.416808 0.041214 0.248695 C\n0.083192 0.041214 0.748695 C\n0.916808 0.958786 0.251305 C\n0.823735 0.804712 0.594616 C\n0.176265 0.195288 0.405384 C\n0.323735 0.195288 0.905384 C\n0.676265 0.804712 0.094616 C\n0.845581 0.582137 0.513924 C\n0.154419 0.417863 0.486076 C\n0.345581 0.417863 0.986076 C\n0.654419 0.582137 0.013924 C\n0.813478 0.698715 0.626497 C\n0.186522 0.301285 0.373503 C\n0.313478 0.301285 0.873503 C\n0.686522 0.698715 0.126497 C\n0.551194 0.966538 0.822631 C\n0.448806 0.033462 0.177369 C\n0.051194 0.033462 0.677369 C\n0.948806 0.966538 0.322631 C\n0.920346 0.521550 0.864659 C\n0.079654 0.478450 0.135341 C\n0.420346 0.478450 0.635341 C\n0.579654 0.521550 0.364659 C\n0.366848 0.676514 0.815208 C\n0.633152 0.323486 0.184792 C\n0.866848 0.323486 0.684792 C\n0.133152 0.676514 0.315208 C\n0.599860 0.449832 0.788702 Br\n0.400140 0.550168 0.211298 Br\n0.099860 0.550168 0.711298 Br\n0.900140 0.449832 0.288702 Br\n0.841038 0.567604 0.818472 N\n0.158962 0.432396 0.181528 N\n0.341038 0.432396 0.681528 N\n0.658962 0.567604 0.318472 N\n0.842572 0.376612 0.626408 N\n0.157428 0.623388 0.373592 N\n0.342572 0.623388 0.873592 N\n0.657428 0.376612 0.126408 N\n0.953495 0.405947 0.859399 N\n0.046505 0.594053 0.140601 N\n0.453495 0.594053 0.640601 N\n0.546505 0.405947 0.359399 N\n0.785983 0.552892 0.697874 N\n0.214017 0.447108 0.302126 N\n0.285983 0.447108 0.802126 N\n0.714017 0.552892 0.197874 N\n0.849640 0.380423 0.750448 N\n0.150360 0.619577 0.249552 N\n0.349640 0.619577 0.749552 N\n0.650360 0.380423 0.250448 N\n0.824815 0.743874 0.758342 N\n0.175185 0.256126 0.241658 N\n0.324815 0.256126 0.741658 N\n0.675185 0.743874 0.258342 N\n0.573358 0.856318 0.637292 F\n0.426642 0.143682 0.362708 F\n0.073358 0.143682 0.862708 F\n0.926642 0.856318 0.137292 F\n0.088845 0.937953 0.635367 F\n0.911155 0.062047 0.364633 F\n0.588845 0.062047 0.864633 F\n0.411155 0.937953 0.135367 F\n0.806339 0.235616 0.970225 F\n0.193661 0.764384 0.029775 F\n0.306339 0.764384 0.529775 F\n0.693661 0.235616 0.470225 F\n0.611052 0.457789 0.515726 F\n0.388948 0.542211 0.484274 F\n0.111052 0.542211 0.984274 F\n0.888948 0.457789 0.015726 F\n0.639749 0.478270 0.973907 F\n0.360251 0.521730 0.026093 F\n0.139749 0.521730 0.526093 F\n0.860251 0.478270 0.473907 F\n0.445601 0.889982 0.916930 F\n0.554399 0.110018 0.083070 F\n0.945601 0.110018 0.583070 F\n0.054399 0.889982 0.416930 F\n0.149966 0.952692 0.772383 F\n0.850034 0.047308 0.227617 F\n0.649966 0.047308 0.727617 F\n0.350034 0.952692 0.272383 F\n0.388115 0.960175 0.472194 F\n0.611885 0.039825 0.527806 F\n0.888115 0.039825 0.027806 F\n0.111885 0.960175 0.972194 F\n0.632766 0.688282 0.912861 F\n0.367234 0.311718 0.087139 F\n0.132766 0.311718 0.587139 F\n0.867234 0.688282 0.412861 F\n0.661707 0.900815 0.989502 F\n0.338293 0.099185 0.010498 F\n0.161707 0.099185 0.510498 F\n0.838293 0.900815 0.489502 F\n0.815942 0.911780 0.632141 F\n0.184058 0.088220 0.367859 F\n0.315942 0.088220 0.867859 F\n0.684058 0.911780 0.132141 F\n0.932872 0.940954 0.870656 F\n0.067128 0.059046 0.129344 F\n0.432872 0.059046 0.629344 F\n0.567128 0.940954 0.370656 F\n",
"nsites": 176,
"nelements": 5,
"elements": [
"B",
"C",
"Br",
"N",
"F"
],
"chemical_system": "B-Br-C-F-N",
"density": 1.9470831946903953,
"density_atomic": 0.07466456532987986,
"volume": 2357.209195853537,
"volume_molar": 8.065594078520686,
"formula_full": "B4 C96 Br4 N24 F48",
"formula_reduced": "BC24Br(NF2)6",
"formula_anonymous": "ABC6D12E24",
"energy": -1319.31255465,
"energy_per_atom": -7.496094060511364,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1286.33655465,
"band_gap": 1.4867,
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"total_magnetization": 0.0114188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.986000Z",
"spacegroup": 14
},
{
"id": "mp-1196516",
"created_at": "2022-09-04T14:41:54.992271Z",
"structure_string": "P14 H108 Ir4 C36 Cl2 F12\n1.0\n9.419019 -0.010846 3.243842\n-0.592527 15.297855 1.882715\n0.101739 0.050281 14.979677\nP H Ir C Cl F\n14 108 4 36 2 12\ndirect\n0.702043 0.934667 0.178850 P\n0.297957 0.065333 0.821150 P\n0.923147 0.972553 0.299952 P\n0.076853 0.027447 0.700048 P\n0.687068 0.841948 0.479857 P\n0.312932 0.158052 0.520143 P\n0.634566 0.551519 0.253426 P\n0.365434 0.448481 0.746574 P\n0.934117 0.484415 0.294423 P\n0.065883 0.515585 0.705577 P\n0.095334 0.631626 0.098874 P\n0.904666 0.368374 0.901126 P\n0.631361 0.755252 0.853749 P\n0.368639 0.244748 0.146251 P\n0.831969 0.071663 0.099222 H\n0.168031 0.928337 0.900778 H\n0.662533 0.067812 0.082802 H\n0.337467 0.932188 0.917198 H\n0.674181 0.089421 0.193997 H\n0.325819 0.910579 0.806003 H\n0.810886 0.814392 0.098961 H\n0.189114 0.185608 0.901039 H\n0.737712 0.883188 0.022763 H\n0.262288 0.116812 0.977237 H\n0.901885 0.914776 0.037463 H\n0.098115 0.085224 0.962537 H\n0.443048 0.947004 0.243460 H\n0.556952 0.052996 0.756540 H\n0.501094 0.923612 0.122701 H\n0.498906 0.076388 0.877299 H\n0.489467 0.838358 0.217620 H\n0.510533 0.161642 0.782380 H\n0.854949 0.086725 0.404301 H\n0.145051 0.913275 0.595699 H\n0.026473 0.112155 0.313126 H\n0.973527 0.887845 0.686874 H\n0.866468 0.125157 0.284766 H\n0.133532 0.874843 0.715234 H\n0.079928 0.860087 0.324252 H\n0.920072 0.139913 0.675748 H\n0.136326 0.962709 0.347658 H\n0.863674 0.037291 0.652342 H\n0.990142 0.898726 0.434602 H\n0.009858 0.101274 0.565398 H\n0.018678 0.044425 0.134676 H\n0.981322 0.955575 0.865324 H\n0.156004 0.002050 0.176285 H\n0.843996 0.997950 0.823715 H\n0.044841 0.929122 0.143982 H\n0.955159 0.070878 0.856018 H\n0.473156 0.748617 0.510143 H\n0.526844 0.251383 0.489857 H\n0.477566 0.790028 0.615606 H\n0.522434 0.209972 0.384394 H\n0.428718 0.859134 0.527072 H\n0.571282 0.140866 0.472928 H\n0.885636 0.757742 0.501330 H\n0.114364 0.242258 0.498670 H\n0.729223 0.734967 0.604755 H\n0.270777 0.265033 0.395245 H\n0.744972 0.690138 0.496660 H\n0.255028 0.309862 0.503340 H\n0.632590 0.979564 0.543063 H\n0.367410 0.020436 0.456937 H\n0.664656 0.898651 0.630351 H\n0.335344 0.101349 0.369649 H\n0.809785 0.951769 0.533272 H\n0.190215 0.048231 0.466728 H\n0.603505 0.400670 0.331884 H\n0.396495 0.599330 0.668116 H\n0.457778 0.428769 0.290947 H\n0.542222 0.571231 0.709053 H\n0.625639 0.406511 0.208696 H\n0.374361 0.593489 0.791304 H\n0.541332 0.667433 0.346038 H\n0.458668 0.332567 0.653962 H\n0.402224 0.585476 0.365952 H\n0.597776 0.414524 0.634048 H\n0.535369 0.568680 0.422392 H\n0.464631 0.431320 0.577608 H\n0.597167 0.561780 0.098620 H\n0.402833 0.438220 0.901380 H\n0.444247 0.591840 0.190111 H\n0.555753 0.408160 0.809889 H\n0.594919 0.666412 0.136867 H\n0.405081 0.333588 0.863133 H\n0.044091 0.362692 0.209535 H\n0.955909 0.637308 0.790465 H\n0.984973 0.332543 0.335488 H\n0.015027 0.667457 0.664512 H\n0.858752 0.340795 0.273211 H\n0.141248 0.659205 0.726789 H\n0.082004 0.578862 0.343168 H\n0.917996 0.421138 0.656832 H\n0.111014 0.466059 0.376072 H\n0.888986 0.533941 0.623928 H\n0.190812 0.516484 0.255917 H\n0.809188 0.483516 0.744083 H\n0.702242 0.453052 0.422262 H\n0.297758 0.546948 0.577738 H\n0.846476 0.425505 0.464756 H\n0.153524 0.574495 0.535244 H\n0.804609 0.537765 0.443158 H\n0.195391 0.462235 0.556842 H\n0.983762 0.715347 0.991015 H\n0.016238 0.284653 0.008985 H\n0.174304 0.728112 0.947217 H\n0.825696 0.271888 0.052783 H\n0.088490 0.629885 0.937800 H\n0.911510 0.370115 0.062200 H\n0.225298 0.695873 0.189364 H\n0.774702 0.304127 0.810636 H\n0.309917 0.727989 0.063523 H\n0.690083 0.272011 0.936477 H\n0.148305 0.776276 0.127939 H\n0.851695 0.223724 0.872061 H\n0.166210 0.497968 0.031377 H\n0.833790 0.502032 0.968623 H\n0.316746 0.573729 0.000577 H\n0.683254 0.426271 0.999423 H\n0.251967 0.510744 0.115624 H\n0.748033 0.489256 0.884376 H\n0.743558 0.882855 0.317992 Ir\n0.256442 0.117145 0.682008 Ir\n0.871996 0.591362 0.207425 Ir\n0.128004 0.408638 0.792575 Ir\n0.718983 0.051825 0.134085 C\n0.281017 0.948175 0.865915 C\n0.796348 0.882547 0.073172 C\n0.203652 0.117453 0.926828 C\n0.515352 0.908397 0.192553 C\n0.484648 0.091603 0.807447 C\n0.917755 0.084949 0.329068 C\n0.082245 0.915051 0.670932 C\n0.043789 0.919131 0.358230 C\n0.956211 0.080869 0.641770 C\n0.047625 0.988676 0.176556 C\n0.952375 0.011324 0.823444 C\n0.497933 0.806634 0.538474 C\n0.502067 0.193366 0.461526 C\n0.769305 0.747342 0.526363 C\n0.230695 0.252658 0.473637 C\n0.699919 0.925527 0.554428 C\n0.300081 0.074473 0.445572 C\n0.573540 0.436408 0.273652 C\n0.426460 0.563592 0.726348 C\n0.514786 0.596854 0.357465 C\n0.485214 0.403146 0.642535 C\n0.561285 0.597206 0.160781 C\n0.438715 0.402794 0.839219 C\n0.957943 0.369160 0.276262 C\n0.042057 0.630840 0.723738 C\n0.095887 0.513744 0.319570 C\n0.904113 0.486256 0.680430 C\n0.809573 0.473507 0.418150 C\n0.190427 0.526493 0.581850 C\n0.083138 0.681416 0.982992 C\n0.916862 0.318584 0.017008 C\n0.207026 0.715699 0.121510 C\n0.792974 0.284301 0.878490 C\n0.220408 0.545705 0.057893 C\n0.779592 0.454295 0.942107 C\n0.800097 0.736735 0.260004 Cl\n0.199903 0.263265 0.739996 Cl\n0.555918 0.818523 0.935222 F\n0.444082 0.181477 0.064778 F\n0.766411 0.744179 0.893049 F\n0.233589 0.255821 0.106951 F\n0.706878 0.692176 0.771464 F\n0.293122 0.307824 0.228536 F\n0.496888 0.766697 0.813182 F\n0.503112 0.233303 0.186818 F\n0.713459 0.841876 0.779316 F\n0.286541 0.158124 0.220684 F\n0.549275 0.668954 0.927252 F\n0.450725 0.331046 0.072748 F\n",
"nsites": 176,
"nelements": 6,
"elements": [
"P",
"H",
"Ir",
"C",
"Cl",
"F"
],
"chemical_system": "C-Cl-F-H-Ir-P",
"density": 1.5759281866086337,
"density_atomic": 0.08177305807253206,
"volume": 2152.298130319272,
"volume_molar": 7.364455851288341,
"formula_full": "P14 H108 Ir4 C36 Cl2 F12",
"formula_reduced": "P7H54Ir2C18ClF6",
"formula_anonymous": "AB2C6D7E18F54",
"energy": -912.1300791799998,
"energy_per_atom": -5.182557268068181,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -906.58607918,
"band_gap": 1.031,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.447000Z",
"spacegroup": 2
}
]
}