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{
"id": "mp-707391",
"created_at": "2022-09-04T14:40:59.683682Z",
"structure_string": "Na12 As4 H96 Se4 O60\n1.0\n9.308699 0.000000 0.000000\n0.000000 13.140788 0.000000\n0.000000 0.000000 13.927963\nNa As H Se O\n12 4 96 4 60\ndirect\n0.749031 0.008384 0.979476 Na\n0.750969 0.991616 0.479476 Na\n0.249031 0.491616 0.020524 Na\n0.250969 0.508384 0.520524 Na\n0.741102 0.212444 0.100310 Na\n0.758898 0.787556 0.600310 Na\n0.241102 0.287556 0.899690 Na\n0.258898 0.712444 0.399690 Na\n0.745043 0.218073 0.390798 Na\n0.754957 0.781927 0.890798 Na\n0.245043 0.281927 0.609202 Na\n0.254957 0.718073 0.109202 Na\n0.748091 0.540665 0.272872 As\n0.751909 0.459335 0.772872 As\n0.248091 0.959335 0.727128 As\n0.251909 0.040665 0.227128 As\n0.989817 0.084940 0.057681 H\n0.510183 0.915060 0.557681 H\n0.489817 0.415060 0.942319 H\n0.010183 0.584940 0.442319 H\n0.959589 0.038364 0.157483 H\n0.540411 0.961636 0.657483 H\n0.459589 0.461636 0.842517 H\n0.040411 0.538364 0.342517 H\n0.012286 0.359463 0.025894 H\n0.487714 0.640537 0.525894 H\n0.512286 0.140537 0.974106 H\n0.987714 0.859463 0.474106 H\n0.971206 0.414408 0.929444 H\n0.528794 0.585592 0.429444 H\n0.471206 0.085592 0.070556 H\n0.028794 0.914408 0.570556 H\n0.778711 0.034059 0.290911 H\n0.721289 0.965941 0.790911 H\n0.278711 0.465941 0.709089 H\n0.221289 0.534059 0.209089 H\n0.945158 0.042836 0.311672 H\n0.554842 0.957164 0.811672 H\n0.445158 0.457164 0.688328 H\n0.054842 0.542836 0.188328 H\n0.498951 0.119737 0.486750 H\n0.001049 0.880263 0.986750 H\n0.998951 0.380263 0.513250 H\n0.501049 0.619737 0.013250 H\n0.478690 0.065283 0.384432 H\n0.021310 0.934717 0.884432 H\n0.978690 0.434717 0.615568 H\n0.521310 0.565283 0.115568 H\n0.513902 0.246121 0.254171 H\n0.986098 0.753879 0.754171 H\n0.013902 0.253879 0.745829 H\n0.486098 0.746121 0.245829 H\n0.608721 0.343690 0.234670 H\n0.891279 0.656310 0.734670 H\n0.108721 0.156310 0.765330 H\n0.391279 0.843690 0.265330 H\n0.709930 0.402846 0.978744 H\n0.790070 0.597154 0.478744 H\n0.209930 0.097154 0.021256 H\n0.290070 0.902846 0.521256 H\n0.653460 0.418975 0.086443 H\n0.846540 0.581025 0.586443 H\n0.153460 0.081025 0.913557 H\n0.346540 0.918975 0.413557 H\n0.937191 0.388914 0.346012 H\n0.562809 0.611086 0.846012 H\n0.437191 0.111086 0.653988 H\n0.062809 0.888914 0.153988 H\n0.034152 0.292821 0.365476 H\n0.465848 0.707179 0.865476 H\n0.534152 0.207179 0.634524 H\n0.965848 0.792821 0.134524 H\n0.664444 0.424367 0.448524 H\n0.835556 0.575633 0.948524 H\n0.164444 0.075633 0.551476 H\n0.335556 0.924367 0.051476 H\n0.664462 0.361533 0.547922 H\n0.835538 0.638467 0.047922 H\n0.164462 0.138467 0.452078 H\n0.335538 0.861533 0.952078 H\n0.554264 0.822248 0.437062 H\n0.945736 0.177752 0.937062 H\n0.054264 0.677752 0.562938 H\n0.445736 0.322248 0.062938 H\n0.687874 0.789857 0.375604 H\n0.812126 0.210143 0.875604 H\n0.187874 0.710143 0.624396 H\n0.312126 0.289857 0.124396 H\n0.545440 0.853297 0.038073 H\n0.954560 0.146703 0.538073 H\n0.045440 0.646703 0.961927 H\n0.454560 0.353297 0.461927 H\n0.671732 0.795475 0.092361 H\n0.828268 0.204525 0.592361 H\n0.171732 0.704525 0.907639 H\n0.328268 0.295475 0.407639 H\n0.022843 0.272718 0.170847 H\n0.477157 0.727282 0.670847 H\n0.522843 0.227282 0.829153 H\n0.977157 0.772718 0.329153 H\n0.933781 0.374635 0.181117 H\n0.566219 0.625365 0.681117 H\n0.433781 0.125365 0.818883 H\n0.066219 0.874635 0.318883 H\n0.648638 0.946276 0.165454 H\n0.851362 0.053724 0.665454 H\n0.148638 0.553724 0.834546 H\n0.351362 0.446276 0.334546 H\n0.546383 0.983539 0.250216 H\n0.953617 0.016461 0.750216 H\n0.046383 0.516461 0.749784 H\n0.453617 0.483539 0.249784 H\n0.765727 0.711856 0.230899 Se\n0.734273 0.288144 0.730899 Se\n0.265727 0.788144 0.769101 Se\n0.234273 0.211856 0.269101 Se\n0.912310 0.479454 0.259634 O\n0.587690 0.520546 0.759634 O\n0.412310 0.020546 0.740366 O\n0.087690 0.979454 0.240366 O\n0.695449 0.532003 0.391566 O\n0.804551 0.467997 0.891566 O\n0.195449 0.967997 0.608434 O\n0.304551 0.032003 0.108434 O\n0.623555 0.479200 0.200672 O\n0.876445 0.520800 0.700672 O\n0.123555 0.020800 0.799328 O\n0.376445 0.979200 0.299328 O\n0.910394 0.071262 0.102599 O\n0.589606 0.928738 0.602599 O\n0.410394 0.428738 0.897401 O\n0.089606 0.571262 0.397401 O\n0.554564 0.112189 0.033862 O\n0.945436 0.887811 0.533862 O\n0.054564 0.387811 0.966138 O\n0.445436 0.612189 0.466138 O\n0.850222 0.063607 0.336880 O\n0.649778 0.936393 0.836880 O\n0.350222 0.436393 0.663120 O\n0.149778 0.563607 0.163120 O\n0.548987 0.099817 0.427032 O\n0.951013 0.900183 0.927032 O\n0.048987 0.400183 0.572968 O\n0.451013 0.599817 0.072968 O\n0.613842 0.269260 0.247382 O\n0.886158 0.730740 0.747382 O\n0.113843 0.230740 0.752618 O\n0.386158 0.769260 0.252618 O\n0.646745 0.372958 0.029888 O\n0.853255 0.627042 0.529888 O\n0.146745 0.127042 0.970112 O\n0.353255 0.872958 0.470112 O\n0.953411 0.331439 0.392581 O\n0.546589 0.668561 0.892581 O\n0.453411 0.168561 0.607419 O\n0.046589 0.831439 0.107419 O\n0.635641 0.357945 0.480228 O\n0.864359 0.642055 0.980228 O\n0.135641 0.142055 0.519772 O\n0.364359 0.857945 0.019772 O\n0.659314 0.826447 0.434475 O\n0.840686 0.173553 0.934475 O\n0.159314 0.673553 0.565525 O\n0.340686 0.326447 0.065525 O\n0.650758 0.856158 0.053130 O\n0.849242 0.143842 0.553130 O\n0.150758 0.643842 0.946870 O\n0.349242 0.356158 0.446870 O\n0.948293 0.313810 0.139182 O\n0.551707 0.686190 0.639182 O\n0.448293 0.186190 0.860818 O\n0.051707 0.813810 0.360818 O\n0.645240 0.988820 0.223647 O\n0.854760 0.011180 0.723647 O\n0.145240 0.511180 0.776353 O\n0.354760 0.488820 0.276353 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Na",
"As",
"H",
"Se",
"O"
],
"chemical_system": "As-H-Na-O-Se",
"density": 1.898755313895977,
"density_atomic": 0.10330341224368925,
"volume": 1703.7191335444174,
"volume_molar": 5.829566157789612,
"formula_full": "Na12 As4 H96 Se4 O60",
"formula_reduced": "Na3AsH24SeO15",
"formula_anonymous": "ABC3D15E24",
"energy": -909.54670156,
"energy_per_atom": -5.167878986136364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -866.4387015600001,
"band_gap": 3.2867,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.712000Z",
"spacegroup": 19
},
{
"id": "mp-1205479",
"created_at": "2022-09-04T14:44:26.605360Z",
"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 K\n0.730568 0.317622 0.704109 K\n0.230568 0.682378 0.295891 K\n0.749377 0.406724 0.976618 K\n0.249377 0.593276 0.023382 K\n0.239198 0.412106 0.477895 K\n0.739198 0.587894 0.522105 K\n0.739670 0.499572 0.250464 K\n0.239670 0.500428 0.749536 K\n0.753946 0.225585 0.430832 K\n0.253946 0.774415 0.569168 K\n0.249889 0.317780 0.204299 K\n0.749889 0.682220 0.795701 K\n0.227344 0.047060 0.386782 K\n0.727344 0.952940 0.613218 K\n0.727650 0.134951 0.158712 K\n0.227650 0.865049 0.841288 K\n0.257854 0.016103 0.957858 Sb\n0.757854 0.983897 0.042142 Sb\n0.739933 0.255811 0.860959 Sb\n0.239933 0.744189 0.139041 Sb\n0.240696 0.288797 0.774636 Sb\n0.740696 0.711203 0.225364 Sb\n0.756920 0.165653 0.587526 Sb\n0.256920 0.834347 0.412474 Sb\n0.257029 0.198012 0.503070 Sb\n0.757029 0.801988 0.496930 Sb\n0.738242 0.074009 0.315016 Sb\n0.238242 0.925991 0.684984 Sb\n0.237000 0.107334 0.229643 Sb\n0.737000 0.892666 0.770357 Sb\n0.745808 0.437378 0.406262 Sb\n0.245808 0.562622 0.593738 Sb\n0.247064 0.470194 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 0.221724 F\n0.034648 0.205106 0.739838 F\n0.534648 0.794894 0.260162 F\n0.698822 0.147435 0.651785 F\n0.198822 0.852565 0.348215 F\n0.979800 0.237824 0.624674 F\n0.479800 0.762176 0.375326 F\n0.960903 0.074049 0.588140 F\n0.460903 0.925951 0.411860 F\n0.528116 0.078132 0.573344 F\n0.028116 0.921868 0.426656 F\n0.554216 0.260623 0.612224 F\n0.054216 0.739377 0.387776 F\n0.198700 0.216567 0.438861 F\n0.698700 0.783433 0.561139 F\n0.470583 0.286236 0.501362 F\n0.970583 0.713764 0.498638 F\n0.470343 0.122307 0.465097 F\n0.970343 0.877693 0.534903 F\n0.041451 0.107502 0.479310 F\n0.541451 0.892498 0.520690 F\n0.041546 0.290348 0.518484 F\n0.541546 0.709652 0.481516 F\n0.766185 0.053990 0.380043 F\n0.266185 0.946010 0.619957 F\n0.952650 0.160967 0.343683 F\n0.452650 0.839033 0.656317 F\n0.964045 0.985587 0.305365 F\n0.464045 0.014413 0.694635 F\n0.524145 0.984295 0.311522 F\n0.024145 0.015705 0.688478 F\n0.518114 0.151994 0.348634 F\n0.018114 0.848006 0.651366 F\n0.269435 0.129112 0.165190 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F\n0.955756 0.254339 0.130622 F\n0.455756 0.745661 0.869378 F\n0.518202 0.263007 0.122135 F\n0.018202 0.736993 0.877865 F\n0.554776 0.442107 0.160620 F\n0.054776 0.557893 0.839380 F\n0.212935 0.399926 0.983882 F\n0.712935 0.600074 0.016118 F\n0.474837 0.466534 0.048631 F\n0.974837 0.533466 0.951369 F\n0.462716 0.300446 0.012268 F\n0.962716 0.699554 0.987732 F\n0.029151 0.294848 0.022649 F\n0.529151 0.705152 0.977351 F\n0.041915 0.473963 0.061886 F\n0.541915 0.526037 0.938114 F\n",
"nsites": 176,
"nelements": 3,
"elements": [
"K",
"Sb",
"F"
],
"chemical_system": "F-K-Sb",
"density": 3.2660497748935886,
"density_atomic": 0.053347899704326955,
"volume": 3299.09895188854,
"volume_molar": 11.288430834909807,
"formula_full": "K44 Sb22 F110",
"formula_reduced": "K2SbF5",
"formula_anonymous": "AB2C5",
"energy": -864.12617897,
"energy_per_atom": -4.909807835056818,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -813.3061789699999,
"band_gap": 4.7372000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007395,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.644000Z",
"spacegroup": 4
},
{
"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 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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 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"nsites": 176,
"nelements": 4,
"elements": [
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],
"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",
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"total_magnetization": 4.8e-06,
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"updated_at": "2021-11-28T01:36:39.061000Z",
"spacegroup": 13
},
{
"id": "mp-532050",
"created_at": "2022-09-04T14:45:57.304142Z",
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"elements": [
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"updated_at": "2021-11-28T01:37:11.720000Z",
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},
{
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{
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0.763491 0.113815 Cl\n0.607672 0.590016 0.352993 Cl\n0.107672 0.909984 0.647007 Cl\n0.392328 0.090016 0.147007 Cl\n0.892328 0.409984 0.852993 Cl\n0.392328 0.409984 0.647007 Cl\n0.892328 0.090016 0.352993 Cl\n0.607672 0.909984 0.852993 Cl\n0.107672 0.590016 0.147007 Cl\n0.487669 0.363751 0.459792 Cl\n0.987669 0.136249 0.540208 Cl\n0.512331 0.863751 0.040208 Cl\n0.012331 0.636249 0.959792 Cl\n0.512331 0.636249 0.540208 Cl\n0.012331 0.863751 0.459792 Cl\n0.487669 0.136249 0.959792 Cl\n0.987669 0.363751 0.040208 Cl\n",
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"elements": [
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"volume_molar": 8.59217937403959,
"formula_full": "In8 H96 C32 Se16 Cl24",
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"updated_at": "2021-11-28T01:36:26.517000Z",
"spacegroup": 61
},
{
"id": "mp-1196337",
"created_at": "2022-09-04T14:41:30.537329Z",
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"elements": [
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"formula_full": "Cr8 P8 H96 C32 O32",
"formula_reduced": "CrPH12(CO)4",
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"updated_at": "2021-11-28T01:35:21.468000Z",
"spacegroup": 61
}
]
}