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{
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},
{
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{
"id": "mp-1198867",
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"structure_string": "H40 Rh2 C6 N18 Cl12 O2\n1.0\n7.941216 0.000000 0.000000\n3.771596 7.956756 0.000000\n3.844283 2.298374 15.948908\nH Rh C N Cl O\n40 2 6 18 12 2\ndirect\n0.870989 0.671578 0.416961 H\n0.129011 0.328422 0.583039 H\n0.082232 0.681630 0.418731 H\n0.917768 0.318370 0.581269 H\n0.897687 0.128320 0.408554 H\n0.102313 0.871680 0.591446 H\n0.103007 0.939410 0.404768 H\n0.896993 0.060590 0.595232 H\n0.597692 0.918914 0.411150 H\n0.402308 0.081086 0.588850 H\n0.604142 0.116618 0.409403 H\n0.395858 0.883382 0.590597 H\n0.796741 0.317347 0.280000 H\n0.203259 0.682653 0.720000 H\n0.819903 0.218469 0.194337 H\n0.180097 0.781531 0.805663 H\n0.691245 0.393173 0.074049 H\n0.308755 0.606827 0.925951 H\n0.554106 0.608799 0.076836 H\n0.445894 0.391201 0.923164 H\n0.621032 0.602545 0.282431 H\n0.378968 0.397455 0.717569 H\n0.554174 0.738292 0.190653 H\n0.445826 0.261708 0.809347 H\n0.180977 0.334562 0.096380 H\n0.819023 0.665438 0.903620 H\n0.091904 0.554688 0.087078 H\n0.908096 0.445312 0.912922 H\n0.114586 0.686762 0.191892 H\n0.885414 0.313238 0.808108 H\n0.221280 0.556736 0.278337 H\n0.778720 0.443264 0.721663 H\n0.353443 0.164877 0.209399 H\n0.646557 0.835123 0.790601 H\n0.354107 0.270844 0.287204 H\n0.645893 0.729156 0.712796 H\n0.311048 0.987188 0.143358 H\n0.688952 0.012812 0.856642 H\n0.503288 0.005143 0.105379 H\n0.496712 0.994857 0.894621 H\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n0.860897 0.912438 0.404428 C\n0.139103 0.087562 0.595572 C\n0.675357 0.480551 0.181765 C\n0.324643 0.519449 0.818235 C\n0.216592 0.426580 0.192268 C\n0.783408 0.573420 0.807732 C\n0.948379 0.743426 0.405206 N\n0.051621 0.256574 0.594794 N\n0.962459 0.002781 0.400452 N\n0.037541 0.997219 0.599548 N\n0.674869 0.990104 0.404139 N\n0.325131 0.009896 0.595861 N\n0.768220 0.326019 0.222082 N\n0.231780 0.673981 0.777918 N\n0.648070 0.497673 0.103237 N\n0.351930 0.502327 0.896763 N\n0.610127 0.616796 0.221014 N\n0.389873 0.383204 0.778986 N\n0.166324 0.438710 0.118844 N\n0.833676 0.561290 0.881156 N\n0.181695 0.567414 0.222739 N\n0.818305 0.432586 0.777261 N\n0.300269 0.274219 0.236666 N\n0.699731 0.725781 0.763334 N\n0.971964 0.960157 0.148678 Cl\n0.028036 0.039843 0.851322 Cl\n0.903326 0.776543 0.006229 Cl\n0.096674 0.223457 0.993771 Cl\n0.678279 0.194055 0.008719 Cl\n0.321721 0.805945 0.991281 Cl\n0.797428 0.407186 0.412148 Cl\n0.202572 0.592814 0.587852 Cl\n0.377218 0.396292 0.415899 Cl\n0.622782 0.603708 0.584101 Cl\n0.586406 0.231813 0.587512 Cl\n0.413594 0.768187 0.412488 Cl\n0.426352 0.981581 0.158319 O\n0.573648 0.018419 0.841681 O\n",
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{
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},
{
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"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.848434 0.000000 0.000000\n-0.064804 8.829579 0.000000\n-0.004879 -0.192739 10.209580\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.256006 0.083901 0.122827 Na\n0.999759 0.255227 0.374985 Na\n0.000295 0.256449 0.874156 Na\n0.500323 0.255747 0.873819 Na\n0.503168 0.744195 0.123984 Na\n0.996764 0.743710 0.123948 Na\n0.501523 0.743178 0.624766 Na\n0.999198 0.743375 0.623986 Na\n0.254644 0.087792 0.621868 Li\n0.472216 0.272480 0.387088 Li\n0.740754 0.913691 0.374343 Li\n0.749728 0.908545 0.872725 Li\n0.748015 0.360398 0.113054 Mn\n0.746529 0.357107 0.608348 Mn\n0.249516 0.643526 0.387022 Mn\n0.250668 0.640402 0.888225 Mn\n0.254129 0.408626 0.147957 P\n0.248902 0.403662 0.643536 P\n0.745366 0.593254 0.352890 P\n0.750572 0.594394 0.851915 P\n0.749326 0.050974 0.136417 C\n0.749833 0.049821 0.635377 C\n0.259610 0.955338 0.373463 C\n0.250380 0.941159 0.860262 C\n0.276325 0.099152 0.353043 O\n0.248494 0.085682 0.839836 O\n0.749243 0.087184 0.012843 O\n0.751737 0.087863 0.512548 O\n0.746978 0.156375 0.227620 O\n0.745646 0.155216 0.727252 O\n0.067525 0.316059 0.110235 O\n0.432230 0.317165 0.097409 O\n0.065045 0.308402 0.604357 O\n0.426738 0.306166 0.597298 O\n0.267517 0.424029 0.301207 O\n0.732052 0.430565 0.410200 O\n0.254591 0.425116 0.795869 O\n0.751624 0.435183 0.914247 O\n0.249012 0.570899 0.091460 O\n0.747913 0.574921 0.200635 O\n0.250346 0.563725 0.583587 O\n0.749075 0.570505 0.699849 O\n0.569207 0.694483 0.394043 O\n0.931869 0.681913 0.397166 O\n0.570295 0.690745 0.893130 O\n0.932152 0.691696 0.892276 O\n0.249875 0.859742 0.273932 O\n0.251608 0.847070 0.761273 O\n0.251374 0.904542 0.492064 O\n0.251279 0.887518 0.978444 O\n0.751461 0.910993 0.171406 O\n0.751564 0.910136 0.669808 O\n",
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{
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"structure_string": "H64 Pd4 C16 S16 N32 Cl8\n1.0\n8.431350 0.000000 0.000000\n0.000000 13.236051 0.000000\n0.000000 0.000000 15.441282\nH Pd C S N Cl\n64 4 16 16 32 8\ndirect\n0.513659 0.700685 0.781777 H\n0.486341 0.299315 0.281777 H\n0.013659 0.799315 0.281777 H\n0.986341 0.200685 0.781777 H\n0.592718 0.646369 0.688973 H\n0.407282 0.353631 0.188973 H\n0.092718 0.853631 0.188973 H\n0.907282 0.146369 0.688973 H\n0.113570 0.630702 0.728048 H\n0.886430 0.369298 0.228048 H\n0.613570 0.869298 0.228048 H\n0.386430 0.130702 0.728048 H\n0.235592 0.668770 0.814695 H\n0.764408 0.331230 0.314695 H\n0.735592 0.831230 0.314695 H\n0.264408 0.168770 0.814695 H\n0.679769 0.349389 0.644054 H\n0.320231 0.650611 0.144054 H\n0.179769 0.150611 0.144054 H\n0.820231 0.849389 0.644054 H\n0.694819 0.470441 0.602802 H\n0.305181 0.529559 0.102802 H\n0.194819 0.029559 0.102802 H\n0.805181 0.970441 0.602802 H\n0.414856 0.260065 0.484491 H\n0.585144 0.739935 0.984491 H\n0.914856 0.239935 0.984491 H\n0.085144 0.760065 0.484491 H\n0.528170 0.226374 0.575099 H\n0.471830 0.773626 0.075099 H\n0.028170 0.273626 0.075099 H\n0.971830 0.726374 0.575099 H\n0.352061 0.774770 0.380585 H\n0.647939 0.225230 0.880585 H\n0.852061 0.725230 0.880585 H\n0.147939 0.274770 0.380585 H\n0.375577 0.894500 0.336884 H\n0.624423 0.105500 0.836884 H\n0.875577 0.605500 0.836884 H\n0.124423 0.394500 0.336884 H\n0.439648 0.028804 0.432368 H\n0.560352 0.971196 0.932368 H\n0.939648 0.471196 0.932368 H\n0.060352 0.528804 0.432368 H\n0.535912 0.001189 0.529681 H\n0.464088 0.998811 0.029681 H\n0.035912 0.498811 0.029681 H\n0.964088 0.501189 0.529681 H\n0.454050 0.612249 0.311147 H\n0.545950 0.387751 0.811147 H\n0.954050 0.887751 0.811147 H\n0.045950 0.112249 0.311147 H\n0.542670 0.569335 0.215803 H\n0.457330 0.430665 0.715803 H\n0.042670 0.930665 0.715803 H\n0.957330 0.069335 0.215803 H\n0.818947 0.589194 0.196405 H\n0.181053 0.410806 0.696405 H\n0.318947 0.910806 0.696405 H\n0.681053 0.089194 0.196405 H\n0.938222 0.618081 0.286391 H\n0.061778 0.381919 0.786391 H\n0.438222 0.881919 0.786391 H\n0.561778 0.118081 0.286391 H\n0.509880 0.626298 0.501340 Pd\n0.490120 0.373702 0.001340 Pd\n0.009880 0.873702 0.001340 Pd\n0.990120 0.126298 0.501340 Pd\n0.349893 0.633975 0.699987 C\n0.650107 0.366025 0.199987 C\n0.849893 0.866025 0.199987 C\n0.150107 0.133975 0.699987 C\n0.543022 0.375850 0.536921 C\n0.456978 0.624150 0.036921 C\n0.043022 0.124150 0.036921 C\n0.956978 0.875850 0.536921 C\n0.459313 0.877256 0.461512 C\n0.540687 0.122744 0.961512 C\n0.959313 0.622744 0.961512 C\n0.040687 0.377256 0.461512 C\n0.697876 0.619546 0.309205 C\n0.302124 0.380454 0.809205 C\n0.197876 0.880454 0.809205 C\n0.802124 0.119546 0.309205 C\n0.314333 0.577792 0.600735 S\n0.685667 0.422208 0.100735 S\n0.814333 0.922208 0.100735 S\n0.185667 0.077792 0.600735 S\n0.499502 0.456555 0.452690 S\n0.500498 0.543445 0.952690 S\n0.999502 0.043445 0.952690 S\n0.000498 0.956555 0.452690 S\n0.497112 0.796709 0.547330 S\n0.502888 0.203291 0.047330 S\n0.997112 0.703291 0.047330 S\n0.002888 0.296709 0.547330 S\n0.722657 0.668990 0.411571 S\n0.277343 0.331010 0.911571 S\n0.222657 0.831010 0.911571 S\n0.777343 0.168990 0.411571 S\n0.494225 0.662210 0.725429 N\n0.505775 0.337790 0.225429 N\n0.994225 0.837790 0.225429 N\n0.005775 0.162210 0.725429 N\n0.224781 0.644149 0.752293 N\n0.775219 0.355851 0.252293 N\n0.724781 0.855851 0.252293 N\n0.275219 0.144149 0.752293 N\n0.633771 0.403726 0.604640 N\n0.366229 0.596274 0.104640 N\n0.133771 0.096274 0.104640 N\n0.866229 0.903726 0.604640 N\n0.485156 0.282266 0.534751 N\n0.514844 0.717734 0.034751 N\n0.985156 0.217734 0.034751 N\n0.014844 0.782266 0.534751 N\n0.401985 0.845131 0.385556 N\n0.598015 0.154869 0.885556 N\n0.901985 0.654869 0.885556 N\n0.098015 0.345131 0.385556 N\n0.487765 0.975419 0.473090 N\n0.512235 0.024581 0.973090 N\n0.987765 0.524581 0.973090 N\n0.012235 0.475419 0.473090 N\n0.555281 0.597330 0.277004 N\n0.444719 0.402670 0.777004 N\n0.055281 0.902670 0.777004 N\n0.944719 0.097330 0.277004 N\n0.827202 0.607310 0.260348 N\n0.172798 0.392690 0.760348 N\n0.327202 0.892690 0.760348 N\n0.672798 0.107310 0.260348 N\n0.174406 0.651182 0.347163 Cl\n0.825594 0.348818 0.847163 Cl\n0.674406 0.848818 0.847163 Cl\n0.325594 0.151182 0.347163 Cl\n0.863767 0.606357 0.657633 Cl\n0.136233 0.393643 0.157633 Cl\n0.363767 0.893643 0.157633 Cl\n0.636233 0.106357 0.657633 Cl\n",
"nsites": 140,
"nelements": 6,
"elements": [
"H",
"Pd",
"C",
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"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Pd-S",
"density": 1.8571436139358481,
"density_atomic": 0.08124359478059627,
"volume": 1723.2127699184077,
"volume_molar": 7.412449899912961,
"formula_full": "H64 Pd4 C16 S16 N32 Cl8",
"formula_reduced": "H16PdC4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy": -799.64406235,
"energy_per_atom": -5.7117433025,
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"band_gap": 2.0399,
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"total_magnetization": 0.0007301,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:38.085000Z",
"spacegroup": 33
},
{
"id": "mp-775323",
"created_at": "2022-09-04T14:48:15.975010Z",
"structure_string": "Li4 Mn3 Cu1 Ni2 P6 O24\n1.0\n8.365370 0.000000 0.000000\n3.655120 7.523993 0.000000\n3.884698 2.252419 7.319293\nLi Mn Cu Ni P O\n4 3 1 2 6 24\ndirect\n0.853616 0.256026 0.635424 Li\n0.151553 0.759763 0.343258 Li\n0.770256 0.348407 0.143234 Li\n0.339031 0.147363 0.771708 Li\n0.853719 0.856697 0.855708 Mn\n0.645269 0.644564 0.643194 Mn\n0.349683 0.345043 0.346027 Mn\n0.155097 0.148972 0.160947 Cu\n0.999859 0.993819 0.007941 Ni\n0.498679 0.503420 0.495646 Ni\n0.252253 0.929451 0.564053 P\n0.942844 0.560912 0.245203 P\n0.556029 0.250074 0.941885 P\n0.455637 0.750568 0.044318 P\n0.039908 0.450235 0.746602 P\n0.753891 0.059257 0.452676 P\n0.689494 0.894023 0.505324 O\n0.497377 0.673730 0.894636 O\n0.089025 0.922258 0.755077 O\n0.889989 0.476384 0.670963 O\n0.192612 0.946959 0.412272 O\n0.412892 0.737985 0.582060 O\n0.922065 0.755886 0.103139 O\n0.751896 0.556657 0.408871 O\n0.609774 0.830240 0.000907 O\n0.577736 0.392314 0.745751 O\n0.257294 0.905238 0.060149 O\n0.981863 0.612137 0.817176 O\n0.975998 0.402091 0.176143 O\n0.758649 0.099829 0.916923 O\n0.436439 0.607192 0.239883 O\n0.392831 0.186334 0.977009 O\n0.239855 0.438298 0.599468 O\n0.055532 0.255910 0.893948 O\n0.600437 0.254091 0.422290 O\n0.817636 0.048716 0.598836 O\n0.098755 0.528474 0.312167 O\n0.912525 0.064414 0.257584 O\n0.533822 0.314621 0.093017 O\n0.311177 0.091643 0.535581 O\n",
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],
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"formula_full": "Li4 Mn3 Cu1 Ni2 P6 O24",
"formula_reduced": "Li4Mn3CuNi2(PO4)6",
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"spacegroup": 1
},
{
"id": "mp-1203018",
"created_at": "2022-09-04T14:48:15.280906Z",
"structure_string": "Sr8 Li4 Ta4 Al4 N16 O2\n1.0\n10.090111 0.000000 0.000000\n0.000000 6.052111 0.000000\n0.000000 5.504155 9.481740\nSr Li Ta Al N O\n8 4 4 4 16 2\ndirect\n0.760317 0.432658 0.069407 Sr\n0.739683 0.432658 0.569407 Sr\n0.239683 0.567342 0.930593 Sr\n0.260317 0.567342 0.430593 Sr\n0.934551 0.767749 0.697040 Sr\n0.565449 0.767749 0.197040 Sr\n0.065449 0.232251 0.302960 Sr\n0.434551 0.232251 0.802960 Sr\n0.006546 0.809971 0.996635 Li\n0.493454 0.809971 0.496635 Li\n0.993454 0.190029 0.003365 Li\n0.506546 0.190029 0.503365 Li\n0.597531 0.773241 0.760625 Ta\n0.902469 0.773241 0.260625 Ta\n0.402469 0.226759 0.239375 Ta\n0.097531 0.226759 0.739375 Ta\n0.755825 0.117709 0.899701 Al\n0.744175 0.117709 0.399701 Al\n0.244175 0.882291 0.100299 Al\n0.255825 0.882291 0.600299 Al\n0.634227 0.887578 0.896156 N\n0.865773 0.887578 0.396156 N\n0.365773 0.112422 0.103844 N\n0.134227 0.112422 0.603844 N\n0.666288 0.430035 0.833319 N\n0.833712 0.430035 0.333319 N\n0.333712 0.569965 0.166681 N\n0.166288 0.569965 0.666681 N\n0.811272 0.990363 0.085057 N\n0.688728 0.990363 0.585057 N\n0.188728 0.009637 0.914943 N\n0.311272 0.009637 0.414943 N\n0.910004 0.193030 0.787743 N\n0.589996 0.193030 0.287743 N\n0.089996 0.806970 0.212257 N\n0.410004 0.806970 0.712257 N\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 38,
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"elements": [
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"Li",
"Ta",
"Al",
"N",
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],
"chemical_system": "Al-Li-N-O-Sr-Ta",
"density": 5.209607772044781,
"density_atomic": 0.06562853741211169,
"volume": 579.0164080814504,
"volume_molar": 9.176100820568672,
"formula_full": "Sr8 Li4 Ta4 Al4 N16 O2",
"formula_reduced": "Sr4Li2Ta2Al2N8O",
"formula_anonymous": "AB2C2D2E4F8",
"energy": -283.72032335,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:38:39.976000Z",
"spacegroup": 14
}
]
}