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{
"id": "mp-1227900",
"created_at": "2022-09-04T14:40:43.358401Z",
"structure_string": "Ba1 Li1 Mg2 Al1 Si3 O10 F2\n1.0\n5.307475 0.000000 0.000000\n-2.645108 4.613770 0.000000\n-0.836582 -1.629474 10.131744\nBa Li Mg Al Si O F\n1 1 2 1 3 10 2\ndirect\n0.991104 0.991399 0.973505 Ba\n0.492289 0.498945 0.505758 Li\n0.168113 0.834958 0.502954 Mg\n0.839019 0.170564 0.502151 Mg\n0.258408 0.591651 0.767534 Al\n0.595715 0.259167 0.778551 Si\n0.741956 0.408174 0.229246 Si\n0.409024 0.745702 0.229362 Si\n0.487280 0.477643 0.844493 O\n0.535521 0.535922 0.164347 O\n0.942411 0.414344 0.846673 O\n0.424416 0.960985 0.847441 O\n0.053265 0.569868 0.162100 O\n0.569648 0.052450 0.160326 O\n0.194219 0.535759 0.599754 O\n0.541388 0.196661 0.619189 O\n0.799007 0.458732 0.385516 O\n0.464952 0.811908 0.385809 O\n0.873975 0.875834 0.603597 F\n0.118288 0.109336 0.391694 F\n",
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"formula_full": "Ba1 Li1 Mg2 Al1 Si3 O10 F2",
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"energy": -147.50339049000002,
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},
{
"id": "mp-554761",
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"structure_string": "Ba4 H8 C16 S16 N8 O36 F48\n1.0\n22.845706 0.000000 0.000000\n0.000000 8.782340 0.000000\n0.000000 8.777530 9.991587\nBa H C S N O F\n4 8 16 16 8 36 48\ndirect\n0.749392 0.290959 0.841121 Ba\n0.250608 0.709041 0.158879 Ba\n0.750608 0.290959 0.341121 Ba\n0.249392 0.709041 0.658879 Ba\n0.770266 0.700470 0.508363 H\n0.270266 0.299530 0.991637 H\n0.257743 0.459759 0.494030 H\n0.757743 0.540241 0.005970 H\n0.242257 0.459759 0.994030 H\n0.229734 0.299530 0.491637 H\n0.742257 0.540241 0.505970 H\n0.729734 0.700470 0.008363 H\n0.077426 0.718845 0.928425 C\n0.421337 0.163252 0.921603 C\n0.577426 0.281155 0.571575 C\n0.590877 0.146817 0.213714 C\n0.587255 0.698192 0.709784 C\n0.909123 0.146817 0.713714 C\n0.412745 0.301808 0.290216 C\n0.078663 0.163252 0.421603 C\n0.922574 0.281155 0.071575 C\n0.921337 0.836748 0.578397 C\n0.422574 0.718845 0.428425 C\n0.090877 0.853183 0.286286 C\n0.912745 0.698192 0.209784 C\n0.087255 0.301808 0.790216 C\n0.409123 0.853183 0.786286 C\n0.578663 0.836748 0.078397 C\n0.837236 0.084010 0.678928 S\n0.153901 0.206017 0.349698 S\n0.340278 0.173235 0.322859 S\n0.662764 0.084010 0.178928 S\n0.847878 0.174938 0.147375 S\n0.159722 0.173235 0.822859 S\n0.162764 0.915990 0.321072 S\n0.653901 0.793983 0.150302 S\n0.840278 0.826765 0.177141 S\n0.337236 0.915990 0.821072 S\n0.347878 0.825062 0.352625 S\n0.652122 0.174938 0.647375 S\n0.346099 0.206017 0.849698 S\n0.152122 0.825062 0.852625 S\n0.659722 0.826765 0.677141 S\n0.846099 0.793983 0.650302 S\n0.651533 0.861739 0.234470 N\n0.848467 0.861739 0.734470 N\n0.348467 0.138261 0.765530 N\n0.351536 0.061694 0.267342 N\n0.148464 0.061694 0.767342 N\n0.151533 0.138261 0.265530 N\n0.851536 0.938306 0.232658 N\n0.648464 0.938306 0.732658 N\n0.247401 0.433956 0.435366 O\n0.808080 0.283967 0.033604 O\n0.691920 0.283967 0.533604 O\n0.807558 0.912424 0.534092 O\n0.672220 0.239670 0.035511 O\n0.308080 0.716033 0.466396 O\n0.670075 0.957484 0.534157 O\n0.692442 0.912424 0.034092 O\n0.252599 0.433956 0.935366 O\n0.300427 0.342152 0.233888 O\n0.199573 0.342152 0.733888 O\n0.829925 0.957484 0.034157 O\n0.170075 0.042516 0.965843 O\n0.341668 0.789557 0.261188 O\n0.172220 0.760330 0.464489 O\n0.839325 0.575979 0.741964 O\n0.841668 0.210443 0.238812 O\n0.296589 0.924601 0.733489 O\n0.327780 0.760330 0.964489 O\n0.699573 0.657848 0.766112 O\n0.192442 0.087576 0.465908 O\n0.747401 0.566044 0.064634 O\n0.800427 0.657848 0.266112 O\n0.703411 0.075399 0.266511 O\n0.191920 0.716033 0.966396 O\n0.658332 0.210443 0.738812 O\n0.752599 0.566044 0.564634 O\n0.158332 0.789557 0.761188 O\n0.827780 0.239670 0.535511 O\n0.160675 0.424021 0.258036 O\n0.203411 0.924601 0.233489 O\n0.329925 0.042516 0.465843 O\n0.339325 0.424021 0.758036 O\n0.660675 0.575979 0.241964 O\n0.307558 0.087576 0.965908 O\n0.796589 0.075399 0.766511 O\n0.538493 0.737496 0.177263 F\n0.593898 0.570631 0.686646 F\n0.923074 0.480650 0.006392 F\n0.566436 0.037043 0.991432 F\n0.951313 0.178685 0.630902 F\n0.923016 0.767638 0.513246 F\n0.423016 0.232362 0.986754 F\n0.934961 0.255780 0.984187 F\n0.401504 0.682133 0.806239 F\n0.070896 0.409064 0.661968 F\n0.545315 0.834761 0.628287 F\n0.933564 0.037043 0.491432 F\n0.963503 0.186051 0.168802 F\n0.066436 0.962957 0.508568 F\n0.076984 0.232362 0.486754 F\n0.536497 0.186051 0.668802 F\n0.425430 0.004541 0.658597 F\n0.429104 0.409064 0.161968 F\n0.423074 0.519350 0.493608 F\n0.961507 0.737496 0.677263 F\n0.576926 0.480650 0.506392 F\n0.901504 0.317867 0.693761 F\n0.576984 0.767638 0.013246 F\n0.925430 0.995459 0.841403 F\n0.098496 0.682133 0.306239 F\n0.406102 0.429369 0.313354 F\n0.548687 0.178685 0.130902 F\n0.036497 0.813949 0.831198 F\n0.454685 0.165239 0.371713 F\n0.433564 0.962957 0.008568 F\n0.434961 0.744220 0.515813 F\n0.570896 0.590936 0.838032 F\n0.906102 0.570631 0.186646 F\n0.074570 0.004541 0.158597 F\n0.048687 0.821315 0.369098 F\n0.451313 0.821315 0.869098 F\n0.565039 0.255780 0.484187 F\n0.929104 0.590936 0.338032 F\n0.045315 0.165239 0.871713 F\n0.065039 0.744220 0.015813 F\n0.463503 0.813949 0.331198 F\n0.574570 0.995459 0.341403 F\n0.954685 0.834761 0.128287 F\n0.093898 0.429369 0.813354 F\n0.598496 0.317867 0.193761 F\n0.076926 0.519350 0.993608 F\n0.461507 0.262504 0.822737 F\n0.038493 0.262504 0.322737 F\n",
"nsites": 136,
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"elements": [
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"H",
"C",
"S",
"N",
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],
"chemical_system": "Ba-C-F-H-N-O-S",
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"volume": 2004.6996024524417,
"volume_molar": 8.87689940256224,
"formula_full": "Ba4 H8 C16 S16 N8 O36 F48",
"formula_reduced": "BaH2C4S4N2(O3F4)3",
"formula_anonymous": "AB2C2D4E4F9G12",
"energy": -813.32700487,
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"updated_at": "2021-11-28T01:36:15.559000Z",
"spacegroup": 14
},
{
"id": "mp-643643",
"created_at": "2022-09-04T14:46:58.995997Z",
"structure_string": "Ba4 H8 C4 S4 N4 Cl4 O4\n1.0\n4.820108 0.000000 0.000000\n0.000000 5.917678 0.000000\n0.000000 0.000000 20.418475\nBa H C S N Cl O\n4 8 4 4 4 4 4\ndirect\n0.250000 0.761826 0.082592 Ba\n0.250000 0.261826 0.417408 Ba\n0.750000 0.238174 0.917408 Ba\n0.750000 0.738174 0.582592 Ba\n0.087654 0.888449 0.243255 H\n0.412346 0.388449 0.256745 H\n0.587654 0.111551 0.756745 H\n0.912346 0.611551 0.743255 H\n0.912346 0.111551 0.756745 H\n0.587654 0.611551 0.743255 H\n0.412346 0.888449 0.243255 H\n0.087654 0.388449 0.256745 H\n0.750000 0.194643 0.144388 C\n0.750000 0.694643 0.355612 C\n0.250000 0.805357 0.855612 C\n0.250000 0.305357 0.644388 C\n0.750000 0.458387 0.168838 S\n0.750000 0.958387 0.331162 S\n0.250000 0.541613 0.831162 S\n0.250000 0.041613 0.668838 S\n0.750000 0.003318 0.127513 N\n0.750000 0.503318 0.372487 N\n0.250000 0.996682 0.872487 N\n0.250000 0.496682 0.627513 N\n0.250000 0.262087 0.021084 Cl\n0.250000 0.762087 0.478916 Cl\n0.750000 0.737913 0.978916 Cl\n0.750000 0.237913 0.521084 Cl\n0.250000 0.853610 0.215960 O\n0.250000 0.353610 0.284040 O\n0.750000 0.146390 0.784040 O\n0.750000 0.646390 0.715960 O\n",
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"formula_full": "Ba4 H8 C4 S4 N4 Cl4 O4",
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{
"id": "mp-1229095",
"created_at": "2022-09-04T14:40:10.029268Z",
"structure_string": "Ba2 Ca1 Ce1 Gd2 Ti2 Cu2 O14\n1.0\n3.904593 0.000000 -0.000000\n0.000000 3.904593 0.000000\n0.000000 0.000000 20.752387\nBa Ca Ce Gd Ti Cu O\n2 1 1 2 2 2 14\ndirect\n0.750000 0.750000 0.755408 Ba\n0.250000 0.250000 0.241500 Ba\n0.750000 0.750000 0.565592 Ca\n0.250000 0.250000 0.059652 Ce\n0.250000 0.250000 0.439755 Gd\n0.750000 0.750000 0.936519 Gd\n0.250000 0.250000 0.647852 Ti\n0.750000 0.750000 0.352649 Ti\n0.250000 0.250000 0.853054 Cu\n0.750000 0.750000 0.144736 Cu\n0.250000 0.250000 0.737663 O\n0.750000 0.750000 0.262839 O\n0.750000 0.250000 0.639729 O\n0.250000 0.750000 0.639729 O\n0.250000 0.750000 0.361539 O\n0.750000 0.250000 0.361539 O\n0.250000 0.250000 0.541782 O\n0.750000 0.750000 0.453414 O\n0.750000 0.250000 0.002296 O\n0.250000 0.750000 0.002296 O\n0.750000 0.250000 0.863589 O\n0.250000 0.750000 0.863589 O\n0.250000 0.750000 0.136642 O\n0.750000 0.250000 0.136642 O\n",
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],
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"formula_full": "Ba2 Ca1 Ce1 Gd2 Ti2 Cu2 O14",
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{
"id": "mp-1229246",
"created_at": "2022-09-04T14:45:07.113263Z",
"structure_string": "B2 P6 H60 Ir2 C18 O3 F8\n1.0\n9.404670 0.013556 -1.226528\n-1.506774 9.867731 -0.945202\n0.096900 0.233084 11.502017\nB P H Ir C O F\n2 6 60 2 18 3 8\ndirect\n0.860367 0.826435 0.181923 B\n0.140639 0.173808 0.818381 B\n0.739963 0.792132 0.643551 P\n0.263064 0.199841 0.360764 P\n0.428754 0.694718 0.751488 P\n0.562732 0.310030 0.251530 P\n0.688920 0.455362 0.709007 P\n0.299359 0.534444 0.283240 P\n0.193448 0.629517 0.802735 H\n0.801179 0.381210 0.203609 H\n0.608959 0.976278 0.589787 H\n0.393697 0.016114 0.413704 H\n0.297186 0.880347 0.788924 H\n0.702778 0.128075 0.213458 H\n0.668904 0.894013 0.465214 H\n0.331398 0.098146 0.537739 H\n0.193028 0.611825 0.645225 H\n0.798809 0.390647 0.359833 H\n0.759603 0.317390 0.549747 H\n0.244228 0.673231 0.447104 H\n0.875023 0.722119 0.488608 H\n0.127986 0.275343 0.512913 H\n0.886329 0.969426 0.778529 H\n0.117757 0.030552 0.220333 H\n0.592708 0.748096 0.935052 H\n0.409711 0.252412 0.061832 H\n0.897505 0.455219 0.601683 H\n0.097815 0.544109 0.396926 H\n0.256965 0.487136 0.731882 H\n0.735775 0.519597 0.276630 H\n0.874707 0.312816 0.685327 H\n0.126744 0.687574 0.314343 H\n0.501598 0.578031 0.919084 H\n0.498476 0.422590 0.077402 H\n0.097108 0.804492 0.036148 H\n0.904213 0.194607 0.963746 H\n0.649354 0.246224 0.802967 H\n0.353253 0.746792 0.197512 H\n0.981799 0.844894 0.596234 H\n0.019741 0.152076 0.404944 H\n0.850652 0.436606 0.887349 H\n0.144442 0.562018 0.104512 H\n0.374343 0.892020 0.655026 H\n0.624636 0.113617 0.346930 H\n0.471150 0.726105 0.548758 H\n0.530745 0.299611 0.477255 H\n0.407486 0.715486 0.956999 H\n0.596305 0.286167 0.046041 H\n0.494529 0.331357 0.798568 H\n0.504594 0.657145 0.201833 H\n0.743050 0.566965 0.910444 H\n0.249495 0.429150 0.081280 H\n0.793709 0.009822 0.566949 H\n0.207867 0.982412 0.434516 H\n0.723059 0.909832 0.833021 H\n0.282386 0.090994 0.167755 H\n0.891849 0.595801 0.831308 H\n0.097063 0.401272 0.156768 H\n0.945682 0.672456 0.627671 H\n0.060837 0.323803 0.372659 H\n0.483448 0.940187 0.793576 H\n0.517703 0.064376 0.207776 H\n0.866456 0.812719 0.843299 H\n0.140681 0.190614 0.161643 H\n0.529563 0.243225 0.668657 H\n0.466785 0.741086 0.332930 H\n0.164225 0.908299 0.957229 H\n0.836271 0.092377 0.043551 H\n0.553995 0.616849 0.615585 Ir\n0.430050 0.381512 0.391530 Ir\n0.810853 0.879139 0.788086 C\n0.195135 0.120747 0.213635 C\n0.698701 0.932215 0.558235 C\n0.303571 0.059695 0.444712 C\n0.580596 0.304767 0.749478 C\n0.417402 0.683206 0.249647 C\n0.901403 0.753498 0.583228 C\n0.101833 0.242383 0.418674 C\n0.250011 0.595300 0.730438 C\n0.741907 0.411016 0.275541 C\n0.393166 0.868666 0.746608 C\n0.606140 0.137615 0.255340 C\n0.803733 0.519499 0.847629 C\n0.187477 0.476632 0.143092 C\n0.818061 0.377651 0.628772 C\n0.179490 0.618062 0.368225 C\n0.489936 0.683388 0.905743 C\n0.511275 0.318197 0.094050 C\n0.167345 0.816315 0.980194 O\n0.835557 0.184670 0.021052 O\n0.386165 0.499519 0.522163 O\n0.981464 0.767805 0.149013 F\n0.017963 0.230924 0.849442 F\n0.745124 0.722434 0.184557 F\n0.255514 0.278815 0.818344 F\n0.899921 0.899706 0.293754 F\n0.104497 0.101275 0.706010 F\n0.820472 0.915128 0.096356 F\n0.179249 0.084385 0.903908 F\n",
"nsites": 99,
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"elements": [
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"Ir",
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],
"chemical_system": "B-C-F-H-Ir-O-P",
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"volume": 1071.3280520277726,
"volume_molar": 6.516856898432172,
"formula_full": "B2 P6 H60 Ir2 C18 O3 F8",
"formula_reduced": "B2P6H60Ir2C18O3F8",
"formula_anonymous": "A2B2C3D6E8F18G60",
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"spacegroup": 1
},
{
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{
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"formula_full": "Al2 Zn2 B10 H42 C12 N10 O20",
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{
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},
{
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{
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C\n0.754624 0.504536 0.844903 C\n0.504536 0.754624 0.344903 C\n0.245376 0.495464 0.155097 C\n0.551896 0.436671 0.623215 C\n0.563329 0.448104 0.876785 C\n0.448104 0.563329 0.376785 C\n0.436671 0.551896 0.123215 C\n0.351982 0.563471 0.636548 C\n0.436529 0.648018 0.863452 C\n0.648018 0.436529 0.363452 C\n0.563471 0.351982 0.136548 C\n0.408315 0.361253 0.653353 N\n0.638747 0.591685 0.846647 N\n0.591685 0.638747 0.346647 N\n0.361253 0.408315 0.153353 N\n0.492181 0.636899 0.607480 N\n0.363101 0.507819 0.892520 N\n0.507819 0.363101 0.392520 N\n0.636899 0.492181 0.107480 N\n0.392955 0.065476 0.555311 O\n0.934524 0.607045 0.944689 O\n0.607045 0.934524 0.444689 O\n0.065476 0.392955 0.055311 O\n0.278046 0.290436 0.436527 O\n0.709564 0.721954 0.063473 O\n0.721954 0.709564 0.563473 O\n0.290436 0.278046 0.936527 O\n0.087937 0.359487 0.533557 O\n0.640513 0.912063 0.966443 O\n0.912063 0.640513 0.466443 O\n0.359487 0.087937 0.033557 O\n0.852135 0.505835 0.576283 O\n0.494165 0.147865 0.923717 O\n0.147865 0.494165 0.423717 O\n0.505835 0.852135 0.076283 O\n0.839080 0.146740 0.489173 O\n0.853260 0.160920 0.010827 O\n0.160920 0.853260 0.510827 O\n0.146740 0.839080 0.989173 O\n0.903938 0.282125 0.545083 O\n0.717875 0.096062 0.954917 O\n0.096062 0.717875 0.454917 O\n0.282125 0.903938 0.045083 O\n0.966620 0.217786 0.382335 O\n0.782214 0.033380 0.117665 O\n0.033380 0.782214 0.617665 O\n0.217786 0.966620 0.882335 O\n0.505918 0.855200 0.594009 O\n0.144800 0.494082 0.905991 O\n0.494082 0.144800 0.405991 O\n0.855200 0.505918 0.094009 O\n0.300883 0.925193 0.565456 O\n0.074807 0.699117 0.934544 O\n0.699117 0.074807 0.434544 O\n0.925193 0.300883 0.065456 O\n0.093813 0.357218 0.357031 O\n0.642782 0.906187 0.142969 O\n0.906187 0.642782 0.642969 O\n0.357218 0.093813 0.857031 O\n0.226105 0.971927 0.367032 O\n0.028073 0.773895 0.132968 O\n0.773895 0.028073 0.632968 O\n0.971927 0.226105 0.867032 O\n0.174094 0.155409 0.259826 O\n0.844591 0.825906 0.240174 O\n0.825906 0.844591 0.740174 O\n0.155409 0.174094 0.759826 O\n0.970789 0.353333 0.212104 O\n0.646667 0.029211 0.287896 O\n0.029211 0.646667 0.787896 O\n0.353333 0.970789 0.712104 O\n0.042870 0.079416 0.525374 O\n0.920584 0.957130 0.974626 O\n0.957130 0.920584 0.474626 O\n0.079416 0.042870 0.025374 O\n0.361273 0.070533 0.335497 O\n0.929467 0.638727 0.164503 O\n0.638727 0.929467 0.664503 O\n0.070533 0.361273 0.835497 O\n0.973253 0.330625 0.710317 O\n0.669375 0.026747 0.789683 O\n0.026747 0.669375 0.289683 O\n0.330625 0.973253 0.210317 O\n0.912717 0.087283 0.750000 O\n0.087283 0.912717 0.250000 O\n0.213187 0.123538 0.473367 F\n0.876462 0.786813 0.026633 F\n0.786813 0.876462 0.526633 F\n0.123538 0.213187 0.973367 F\n",
"nsites": 182,
"nelements": 7,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Al-C-F-H-N-O-P",
"density": 1.9324868563722095,
"density_atomic": 0.08299809889591009,
"volume": 2192.8213106212297,
"volume_molar": 7.255757469279521,
"formula_full": "Al16 P16 H44 C28 N8 O66 F4",
"formula_reduced": "Al8P8H22C14N4O33F2",
"formula_anonymous": "A2B4C8D8E14F22G33",
"energy": -1272.33528819,
"energy_per_atom": -6.990853231813187,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1225.14528819,
"band_gap": 0.6758,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0371031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.270000Z",
"spacegroup": 15
}
]
}