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{
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"results": [
{
"id": "mp-1204271",
"created_at": "2022-09-04T14:46:19.544207Z",
"structure_string": "Hf28 Tl72 Pb8 S100\n1.0\n17.714951 0.000000 -0.000000\n0.000000 17.714951 0.000000\n-0.000000 -0.000000 17.714951\nHf Tl Pb S\n28 72 8 100\ndirect\n0.149975 0.512075 0.159344 Hf\n0.850025 0.012075 0.340656 Hf\n0.350025 0.487925 0.659344 Hf\n0.649975 0.987925 0.840656 Hf\n0.159344 0.149975 0.512075 Hf\n0.340656 0.850025 0.012075 Hf\n0.659344 0.350025 0.487925 Hf\n0.840656 0.649975 0.987925 Hf\n0.512075 0.159344 0.149975 Hf\n0.012075 0.340656 0.850025 Hf\n0.487925 0.659344 0.350025 Hf\n0.987925 0.840656 0.649975 Hf\n0.850025 0.487925 0.840656 Hf\n0.149975 0.987925 0.659344 Hf\n0.649975 0.512075 0.340656 Hf\n0.350025 0.012075 0.159344 Hf\n0.840656 0.850025 0.487925 Hf\n0.659344 0.149975 0.987925 Hf\n0.340656 0.649975 0.512075 Hf\n0.159344 0.350025 0.012075 Hf\n0.487925 0.840656 0.850025 Hf\n0.987925 0.659344 0.149975 Hf\n0.512075 0.340656 0.649975 Hf\n0.012075 0.159344 0.350025 Hf\n-0.000000 0.000000 0.500000 Hf\n-0.000000 0.500000 -0.000000 Hf\n0.500000 0.000000 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0.332554 Tl\n0.676327 0.655480 0.832554 Tl\n0.667446 0.323673 0.155480 Tl\n0.167446 0.176327 0.844520 Tl\n0.332554 0.823673 0.344520 Tl\n0.832554 0.676327 0.655480 Tl\n0.844520 0.332554 0.676327 Tl\n0.155480 0.832554 0.823673 Tl\n0.655480 0.667446 0.176327 Tl\n0.344520 0.167446 0.323673 Tl\n0.676327 0.844520 0.332554 Tl\n0.823673 0.155480 0.832554 Tl\n0.176327 0.655480 0.667446 Tl\n0.323673 0.344520 0.167446 Tl\n0.332554 0.676327 0.844520 Tl\n0.832554 0.823673 0.155480 Tl\n0.667446 0.176327 0.655480 Tl\n0.167446 0.323673 0.344520 Tl\n0.013721 0.666172 0.480791 Tl\n0.986279 0.166172 0.019209 Tl\n0.486279 0.333828 0.980791 Tl\n0.513721 0.833828 0.519209 Tl\n0.480791 0.013721 0.666172 Tl\n0.019209 0.986279 0.166172 Tl\n0.980791 0.486279 0.333828 Tl\n0.519209 0.513721 0.833828 Tl\n0.666172 0.480791 0.013721 Tl\n0.166172 0.019209 0.986279 Tl\n0.333828 0.980791 0.486279 Tl\n0.833828 0.519209 0.513721 Tl\n0.986279 0.333828 0.519209 Tl\n0.013721 0.833828 0.980791 Tl\n0.513721 0.666172 0.019209 Tl\n0.486279 0.166172 0.480791 Tl\n0.519209 0.986279 0.333828 Tl\n0.980791 0.013721 0.833828 Tl\n0.019209 0.513721 0.666172 Tl\n0.480791 0.486279 0.166172 Tl\n0.333828 0.519209 0.986279 Tl\n0.833828 0.980791 0.013721 Tl\n0.666172 0.019209 0.513721 Tl\n0.166172 0.480791 0.486279 Tl\n0.323364 0.676636 0.176636 Pb\n0.676636 0.176636 0.323364 Pb\n0.176636 0.323364 0.676636 Pb\n0.823364 0.823364 0.823364 Pb\n0.676636 0.323364 0.823364 Pb\n0.323364 0.823364 0.676636 Pb\n0.823364 0.676636 0.323364 Pb\n0.176636 0.176636 0.176636 Pb\n0.145966 0.509118 0.298400 S\n0.854034 0.009118 0.201600 S\n0.354034 0.490882 0.798400 S\n0.645966 0.990882 0.701600 S\n0.298400 0.145966 0.509118 S\n0.201600 0.854034 0.009118 S\n0.798400 0.354034 0.490882 S\n0.701600 0.645966 0.990882 S\n0.509118 0.298400 0.145966 S\n0.009118 0.201600 0.854034 S\n0.490882 0.798400 0.354034 S\n0.990882 0.701600 0.645966 S\n0.854034 0.490882 0.701600 S\n0.145966 0.990882 0.798400 S\n0.645966 0.509118 0.201600 S\n0.354034 0.009118 0.298400 S\n0.701600 0.854034 0.490882 S\n0.798400 0.145966 0.990882 S\n0.201600 0.645966 0.509118 S\n0.298400 0.354034 0.009118 S\n0.490882 0.701600 0.854034 S\n0.990882 0.798400 0.145966 S\n0.509118 0.201600 0.645966 S\n0.009118 0.298400 0.354034 S\n0.001756 0.509514 0.144253 S\n0.998244 0.009514 0.355747 S\n0.498244 0.490486 0.644253 S\n0.501756 0.990486 0.855747 S\n0.144253 0.001756 0.509514 S\n0.355747 0.998244 0.009514 S\n0.644253 0.498244 0.490486 S\n0.855747 0.501756 0.990486 S\n0.509514 0.144253 0.001756 S\n0.009514 0.355747 0.998244 S\n0.490486 0.644253 0.498244 S\n0.990486 0.855747 0.501756 S\n0.998244 0.490486 0.855747 S\n0.001756 0.990486 0.644253 S\n0.501756 0.509514 0.355747 S\n0.498244 0.009514 0.144253 S\n0.855747 0.998244 0.490486 S\n0.644253 0.001756 0.990486 S\n0.355747 0.501756 0.509514 S\n0.144253 0.498244 0.009514 S\n0.490486 0.855747 0.998244 S\n0.990486 0.644253 0.001756 S\n0.509514 0.355747 0.501756 S\n0.009514 0.144253 0.498244 S\n0.291266 0.525206 0.155963 S\n0.708734 0.025206 0.344037 S\n0.208734 0.474794 0.655963 S\n0.791266 0.974794 0.844037 S\n0.155963 0.291266 0.525206 S\n0.344037 0.708734 0.025206 S\n0.655963 0.208734 0.474794 S\n0.844037 0.791266 0.974794 S\n0.525206 0.155963 0.291266 S\n0.025206 0.344037 0.708734 S\n0.474794 0.655963 0.208734 S\n0.974794 0.844037 0.791266 S\n0.708734 0.474794 0.844037 S\n0.291266 0.974794 0.655963 S\n0.791266 0.525206 0.344037 S\n0.208734 0.025206 0.155963 S\n0.844037 0.708734 0.474794 S\n0.655963 0.291266 0.974794 S\n0.344037 0.791266 0.525206 S\n0.155963 0.208734 0.025206 S\n0.474794 0.844037 0.708734 S\n0.974794 0.655963 0.291266 S\n0.525206 0.344037 0.791266 S\n0.025206 0.155963 0.208734 S\n0.344794 0.648630 0.365088 S\n0.655206 0.148630 0.134912 S\n0.155206 0.351370 0.865088 S\n0.844794 0.851370 0.634912 S\n0.365088 0.344794 0.648630 S\n0.134912 0.655206 0.148630 S\n0.865088 0.155206 0.351370 S\n0.634912 0.844794 0.851370 S\n0.648630 0.365088 0.344794 S\n0.148630 0.134912 0.655206 S\n0.351370 0.865088 0.155206 S\n0.851370 0.634912 0.844794 S\n0.655206 0.351370 0.634912 S\n0.344794 0.851370 0.865088 S\n0.844794 0.648630 0.134912 S\n0.155206 0.148630 0.365088 S\n0.634912 0.655206 0.351370 S\n0.865088 0.344794 0.851370 S\n0.134912 0.844794 0.648630 S\n0.365088 0.155206 0.148630 S\n0.351370 0.634912 0.655206 S\n0.851370 0.865088 0.344794 S\n0.648630 0.134912 0.844794 S\n0.148630 0.365088 0.155206 S\n0.500000 0.500000 -0.000000 S\n0.500000 -0.000000 0.500000 S\n-0.000000 0.500000 0.500000 S\n-0.000000 0.000000 -0.000000 S\n",
"nsites": 208,
"nelements": 4,
"elements": [
"Hf",
"Tl",
"Pb",
"S"
],
"chemical_system": "Hf-Pb-S-Tl",
"density": 7.3411733606896785,
"density_atomic": 0.037414803506768686,
"volume": 5559.296869282525,
"volume_molar": 16.095609746849366,
"formula_full": "Hf28 Tl72 Pb8 S100",
"formula_reduced": "Hf7Tl18Pb2S25",
"formula_anonymous": "A2B7C18D25",
"energy": -1127.67504012,
"energy_per_atom": -5.421514615961538,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1077.37504012,
"band_gap": 1.4819,
"is_gap_direct": true,
"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.123000Z",
"spacegroup": 205
},
{
"id": "mp-695209",
"created_at": "2022-09-04T14:46:19.545636Z",
"structure_string": "K4 Nb16 As4 O52\n1.0\n7.498781 0.000000 0.000000\n-0.000638 10.164270 0.000000\n-0.203375 -0.001394 14.994766\nK Nb As O\n4 16 4 52\ndirect\n0.948194 0.093590 0.974120 K\n0.946974 0.061753 0.473423 K\n0.054271 0.567009 0.027080 K\n0.053313 0.561884 0.526715 K\n0.944460 0.747731 0.300756 Nb\n0.943429 0.748404 0.800762 Nb\n0.677856 0.998249 0.164010 Nb\n0.672688 0.498900 0.161656 Nb\n0.676462 0.998540 0.664191 Nb\n0.671785 0.499032 0.661765 Nb\n0.601544 0.747815 0.472122 Nb\n0.601359 0.748344 0.971871 Nb\n0.399905 0.248318 0.028329 Nb\n0.399448 0.247940 0.528129 Nb\n0.329152 0.998395 0.338523 Nb\n0.323913 0.498908 0.336111 Nb\n0.327343 0.998435 0.838681 Nb\n0.323032 0.498981 0.836167 Nb\n0.056582 0.248137 0.200444 Nb\n0.056399 0.248104 0.699177 Nb\n0.663352 0.250969 0.331795 As\n0.661958 0.251724 0.830937 As\n0.337254 0.751110 0.168393 As\n0.336362 0.751147 0.668331 As\n0.887878 0.247401 0.316010 O\n0.886574 0.248381 0.815203 O\n0.862860 0.387089 0.147844 O\n0.861610 0.117922 0.148661 O\n0.861807 0.386900 0.648286 O\n0.860819 0.117101 0.647742 O\n0.837632 0.749772 0.418733 O\n0.836808 0.748044 0.918463 O\n0.809761 0.891437 0.254810 O\n0.808432 0.609769 0.253783 O\n0.808882 0.891969 0.754935 O\n0.807466 0.610449 0.753296 O\n0.704423 0.887521 0.068553 O\n0.704919 0.617857 0.069880 O\n0.703497 0.886773 0.569088 O\n0.704877 0.617081 0.569404 O\n0.631223 0.246710 0.443946 O\n0.631156 0.249066 0.943212 O\n0.567612 0.390447 0.283658 O\n0.567244 0.111519 0.283529 O\n0.565903 0.391059 0.783089 O\n0.566137 0.111947 0.783143 O\n0.510204 0.891711 0.404804 O\n0.507725 0.609983 0.403873 O\n0.509356 0.891765 0.904484 O\n0.506508 0.610199 0.904035 O\n0.491558 0.392409 0.095176 O\n0.494519 0.110688 0.096164 O\n0.490405 0.391893 0.595249 O\n0.492909 0.109991 0.596169 O\n0.433328 0.890736 0.216182 O\n0.433777 0.611702 0.216802 O\n0.431990 0.890677 0.716500 O\n0.432937 0.611734 0.716567 O\n0.369436 0.746909 0.056340 O\n0.369057 0.746760 0.556226 O\n0.297153 0.386754 0.431044 O\n0.295647 0.116926 0.430564 O\n0.295155 0.387296 0.931253 O\n0.297197 0.118076 0.930624 O\n0.190524 0.392423 0.245713 O\n0.192973 0.110396 0.246869 O\n0.190255 0.391809 0.745302 O\n0.191604 0.110312 0.746882 O\n0.164197 0.250975 0.082221 O\n0.162759 0.249828 0.581270 O\n0.138527 0.886753 0.351634 O\n0.139507 0.617206 0.352788 O\n0.136656 0.887508 0.852362 O\n0.139025 0.617781 0.852107 O\n0.112953 0.746445 0.184735 O\n0.112002 0.747224 0.684501 O\n",
"nsites": 76,
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"elements": [
"K",
"Nb",
"As",
"O"
],
"chemical_system": "As-K-Nb-O",
"density": 4.031207674311595,
"density_atomic": 0.06649776306276986,
"volume": 1142.895587754743,
"volume_molar": 9.056155399265782,
"formula_full": "K4 Nb16 As4 O52",
"formula_reduced": "KNb4AsO13",
"formula_anonymous": "ABC4D13",
"energy": -653.27336247,
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"energy_uncorrected": -617.54936247,
"band_gap": 2.436,
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"total_magnetization": 3.96e-05,
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"updated_at": "2021-11-28T01:37:22.687000Z",
"spacegroup": 1
},
{
"id": "mp-1201099",
"created_at": "2022-09-04T14:46:19.559530Z",
"structure_string": "Sb8 Te12 H8 C4 N8 Cl72\n1.0\n13.221406 0.000000 0.000000\n0.000000 16.001700 0.000000\n0.000000 5.129314 15.426937\nSb Te H C N Cl\n8 12 8 4 8 72\ndirect\n0.421312 0.910058 0.362959 Sb\n0.921312 0.089942 0.137041 Sb\n0.578688 0.089942 0.637041 Sb\n0.078688 0.910058 0.862959 Sb\n0.712004 0.575257 0.426394 Sb\n0.212004 0.424743 0.073606 Sb\n0.287996 0.424743 0.573606 Sb\n0.787996 0.575257 0.926394 Sb\n0.596014 0.697186 0.107196 Te\n0.096014 0.302814 0.392804 Te\n0.403986 0.302814 0.892804 Te\n0.903986 0.697186 0.607196 Te\n0.407717 0.744355 0.249596 Te\n0.907717 0.255645 0.250404 Te\n0.592283 0.255645 0.750404 Te\n0.092283 0.744355 0.749596 Te\n0.610779 0.863696 0.219056 Te\n0.110779 0.136304 0.280944 Te\n0.389221 0.136304 0.780944 Te\n0.889221 0.863696 0.719056 Te\n0.077535 0.676495 0.160996 H\n0.577535 0.323505 0.339004 H\n0.922465 0.323505 0.839004 H\n0.422465 0.676495 0.660996 H\n0.986991 0.617862 0.243075 H\n0.486991 0.382138 0.256925 H\n0.013009 0.382138 0.756925 H\n0.513009 0.617862 0.743075 H\n0.050277 0.664515 0.227099 C\n0.550277 0.335485 0.272901 C\n0.949723 0.335485 0.772901 C\n0.449723 0.664515 0.727099 C\n0.542772 0.763410 0.184306 N\n0.042772 0.236590 0.315694 N\n0.457228 0.236590 0.815694 N\n0.957228 0.763410 0.684306 N\n0.475422 0.844361 0.278583 N\n0.975422 0.155639 0.221417 N\n0.524578 0.155639 0.721417 N\n0.024578 0.844361 0.778583 N\n0.518091 0.781351 0.978785 Cl\n0.018091 0.218649 0.521215 Cl\n0.481909 0.218649 0.021215 Cl\n0.981909 0.781351 0.478785 Cl\n0.735503 0.805520 0.090850 Cl\n0.235503 0.194480 0.409150 Cl\n0.264497 0.194480 0.909150 Cl\n0.764497 0.805520 0.590850 Cl\n0.433197 0.613554 0.159221 Cl\n0.933197 0.386446 0.340779 Cl\n0.566803 0.386446 0.840779 Cl\n0.066803 0.613554 0.659221 Cl\n0.307184 0.827424 0.133616 Cl\n0.807184 0.172576 0.366384 Cl\n0.692816 0.172576 0.866384 Cl\n0.192816 0.827424 0.633616 Cl\n0.564353 0.982097 0.097156 Cl\n0.064353 0.017903 0.402844 Cl\n0.435647 0.017903 0.902844 Cl\n0.935647 0.982097 0.597156 Cl\n0.487662 0.797467 0.483989 Cl\n0.987662 0.202533 0.016011 Cl\n0.512338 0.202533 0.516011 Cl\n0.012338 0.797467 0.983989 Cl\n0.270554 0.821552 0.364357 Cl\n0.770554 0.178448 0.135643 Cl\n0.729446 0.178448 0.635643 Cl\n0.229446 0.821552 0.864357 Cl\n0.354712 0.026534 0.242272 Cl\n0.854712 0.973466 0.257728 Cl\n0.645288 0.973466 0.757728 Cl\n0.145288 0.026534 0.742272 Cl\n0.590130 0.978671 0.331490 Cl\n0.090130 0.021329 0.168510 Cl\n0.409870 0.021329 0.668510 Cl\n0.909870 0.978671 0.831490 Cl\n0.361360 0.986642 0.456177 Cl\n0.861360 0.013358 0.043823 Cl\n0.638640 0.013358 0.543823 Cl\n0.138640 0.986642 0.956177 Cl\n0.676062 0.575202 0.571452 Cl\n0.176062 0.424798 0.928548 Cl\n0.323938 0.424798 0.428548 Cl\n0.823938 0.575202 0.071452 Cl\n0.889805 0.566421 0.458997 Cl\n0.389805 0.433579 0.041003 Cl\n0.110195 0.433579 0.541003 Cl\n0.610195 0.566421 0.958997 Cl\n0.726016 0.736932 0.380937 Cl\n0.226016 0.263068 0.119063 Cl\n0.273984 0.263068 0.619063 Cl\n0.773984 0.736932 0.880937 Cl\n0.747342 0.583527 0.277071 Cl\n0.247342 0.416473 0.222929 Cl\n0.252658 0.416473 0.722929 Cl\n0.752658 0.583527 0.777071 Cl\n0.531854 0.591163 0.391910 Cl\n0.031854 0.408837 0.108090 Cl\n0.468146 0.408837 0.608090 Cl\n0.968146 0.591163 0.891910 Cl\n0.697959 0.419428 0.467803 Cl\n0.197959 0.580572 0.032197 Cl\n0.302041 0.580572 0.532197 Cl\n0.802041 0.419428 0.967803 Cl\n0.151537 0.615989 0.298970 Cl\n0.651537 0.384011 0.201030 Cl\n0.848463 0.384011 0.701030 Cl\n0.348463 0.615989 0.798970 Cl\n0.008812 0.765378 0.238402 Cl\n0.508812 0.234622 0.261598 Cl\n0.991188 0.234622 0.761598 Cl\n0.491188 0.765378 0.738402 Cl\n",
"nsites": 112,
"nelements": 6,
"elements": [
"Sb",
"Te",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sb-Te",
"density": 2.658885761256347,
"density_atomic": 0.03431583342783752,
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