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{
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{
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{
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"structure_string": "Mn1 Co2 Sn1\n1.0\n0.000000 2.995470 2.995470\n2.995470 0.000000 2.995470\n2.995470 2.995470 0.000000\nMn Co Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n0.500000 0.500000 0.500000 Sn\n",
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},
{
"id": "mp-11398",
"created_at": "2022-09-04T14:45:07.593322Z",
"structure_string": "Ga3 Ni5\n1.0\n3.401075 -3.751223 0.000000\n3.401075 3.751223 0.000000\n0.000000 0.000000 3.715908\nGa Ni\n3 5\ndirect\n0.000000 0.000000 0.000000 Ga\n0.719821 0.280179 0.500000 Ga\n0.280179 0.719821 0.500000 Ga\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.772356 0.772356 0.500000 Ni\n0.227644 0.227644 0.500000 Ni\n",
"nsites": 8,
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"elements": [
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"updated_at": "2021-11-28T01:36:52.439000Z",
"spacegroup": 65
},
{
"id": "mp-1182759",
"created_at": "2022-09-04T14:44:58.757232Z",
"structure_string": "Na4 Te1 Mo6 H40 N2 O40\n1.0\n10.972436 0.000000 0.000000\n-1.283591 10.911411 0.000000\n-4.284616 -5.854131 8.321459\nNa Te Mo H N O\n4 1 6 40 2 40\ndirect\n0.870795 0.539003 0.373988 Na\n0.129205 0.460997 0.626012 Na\n0.284675 0.652204 0.251910 Na\n0.715325 0.347796 0.748090 Na\n0.000000 0.000000 0.000000 Te\n0.334861 0.134460 0.093943 Mo\n0.665139 0.865540 0.906057 Mo\n0.732510 0.825844 0.621292 Mo\n0.267490 0.174156 0.378708 Mo\n0.069072 0.959744 0.718191 Mo\n0.930928 0.040256 0.281809 Mo\n0.473185 0.035317 0.772229 H\n0.526815 0.964683 0.227771 H\n0.478228 0.198732 0.780821 H\n0.521772 0.801268 0.219179 H\n0.594344 0.969939 0.396626 H\n0.405656 0.030061 0.603374 H\n0.322484 0.071391 0.708223 H\n0.677516 0.928609 0.291777 H\n0.954453 0.645851 0.695581 H\n0.045547 0.354149 0.304419 H\n0.841647 0.486659 0.598214 H\n0.158353 0.513341 0.401786 H\n0.611157 0.280280 0.128680 H\n0.388843 0.719720 0.871320 H\n0.725549 0.206086 0.151441 H\n0.274451 0.793914 0.848559 H\n0.847562 0.581627 0.109264 H\n0.152438 0.418373 0.890736 H\n0.803768 0.697830 0.214384 H\n0.196232 0.302170 0.785616 H\n0.109638 0.316006 0.019776 H\n0.890362 0.683994 0.980224 H\n0.999183 0.391367 0.012675 H\n0.000817 0.608633 0.987325 H\n0.763736 0.300170 0.011708 H\n0.236264 0.699830 0.988292 H\n0.805541 0.180265 0.906579 H\n0.194459 0.819735 0.093421 H\n0.485895 0.432058 0.799362 H\n0.514105 0.567942 0.200638 H\n0.618181 0.474413 0.960429 H\n0.381819 0.525587 0.039571 H\n0.661942 0.545258 0.632520 H\n0.338058 0.454742 0.367480 H\n0.575962 0.379572 0.481780 H\n0.424038 0.620428 0.518220 H\n0.840882 0.120098 0.637325 H\n0.159118 0.879902 0.362675 H\n0.865668 0.212405 0.571602 H\n0.134332 0.787595 0.428398 H\n0.421331 0.084401 0.717390 N\n0.578669 0.915599 0.282610 N\n0.341994 0.273177 0.298612 O\n0.658006 0.726823 0.701388 O\n0.238667 0.959113 0.869542 O\n0.761333 0.040887 0.130458 O\n0.418170 0.271496 0.082847 O\n0.581830 0.728504 0.917153 O\n0.466494 0.072002 0.165666 O\n0.533506 0.927998 0.834334 O\n0.818569 0.010452 0.884886 O\n0.181431 0.989548 0.115114 O\n0.111791 0.131563 0.976061 O\n0.888209 0.868437 0.023939 O\n0.955852 0.838046 0.786582 O\n0.044148 0.161954 0.213418 O\n0.881102 0.972654 0.648015 O\n0.118898 0.027346 0.351985 O\n0.710038 0.661921 0.453527 O\n0.289962 0.338079 0.546473 O\n0.593089 0.880019 0.549345 O\n0.406911 0.119981 0.450655 O\n0.155054 0.104639 0.717523 O\n0.844946 0.895361 0.282477 O\n0.037274 0.792550 0.546542 O\n0.962726 0.207450 0.453458 O\n0.933856 0.539207 0.618358 O\n0.066144 0.460793 0.381642 O\n0.710158 0.294377 0.154243 O\n0.289842 0.705623 0.845757 O\n0.210683 0.409462 0.839756 O\n0.789317 0.590538 0.160244 O\n0.902681 0.591170 0.966902 O\n0.097319 0.408830 0.033098 O\n0.795532 0.277169 0.933271 O\n0.204468 0.722831 0.066729 O\n0.449371 0.607452 0.154686 O\n0.550629 0.392548 0.845314 O\n0.663848 0.443028 0.587222 O\n0.336152 0.556972 0.412778 O\n0.192751 0.811078 0.388552 O\n0.807249 0.188922 0.611448 O\n",
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"elements": [
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],
"chemical_system": "H-Mo-N-Na-O-Te",
"density": 2.5059409700839494,
"density_atomic": 0.09334681401330769,
"volume": 996.2846721982579,
"volume_molar": 6.451361863449858,
"formula_full": "Na4 Te1 Mo6 H40 N2 O40",
"formula_reduced": "Na4TeMo6H40(NO20)2",
"formula_anonymous": "AB2C4D6E40F40",
"energy": -560.12979119,
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"updated_at": "2021-11-28T01:36:46.528000Z",
"spacegroup": 2
},
{
"id": "mp-699914",
"created_at": "2022-09-04T14:44:58.770315Z",
"structure_string": "Mn8 P4 C44 S4 O32 F36\n1.0\n9.239148 0.000000 0.000000\n0.000000 14.702191 0.000000\n0.000000 4.541564 14.686558\nMn P C S O F\n8 4 44 4 32 36\ndirect\n0.737901 0.262189 0.671603 Mn\n0.990572 0.786730 0.141241 Mn\n0.509428 0.286730 0.141241 Mn\n0.490572 0.713270 0.858759 Mn\n0.762099 0.762189 0.671603 Mn\n0.237901 0.237811 0.328397 Mn\n0.009428 0.213270 0.858759 Mn\n0.262099 0.737811 0.328397 Mn\n0.964794 0.308720 0.710101 P\n0.035206 0.691280 0.289899 P\n0.535206 0.808720 0.710101 P\n0.464794 0.191280 0.289899 P\n0.145225 0.154767 0.274571 C\n0.017092 0.131657 0.975293 C\n0.982908 0.868343 0.024707 C\n0.820624 0.177874 0.615729 C\n0.560686 0.211802 0.657607 C\n0.886936 0.695965 0.374443 C\n0.516119 0.941678 0.693839 C\n0.983881 0.441678 0.693839 C\n0.113064 0.304035 0.625557 C\n0.349290 0.865108 0.102299 C\n0.679376 0.677874 0.615729 C\n0.354775 0.654767 0.274571 C\n0.226729 0.145241 0.437961 C\n0.588922 0.800484 0.903576 C\n0.911078 0.300484 0.903576 C\n0.411078 0.199516 0.096424 C\n0.482908 0.631657 0.975293 C\n0.180125 0.270862 0.869672 C\n0.060686 0.288198 0.342393 C\n0.726729 0.354759 0.562039 C\n0.517092 0.368343 0.024707 C\n0.854775 0.845233 0.725429 C\n0.273271 0.645241 0.437961 C\n0.849290 0.634892 0.897701 C\n0.386936 0.804035 0.625557 C\n0.150710 0.365108 0.102299 C\n0.016119 0.558322 0.306161 C\n0.320624 0.322126 0.384271 C\n0.319875 0.770862 0.869672 C\n0.439314 0.788198 0.342393 C\n0.483881 0.058322 0.306161 C\n0.888834 0.878163 0.179304 C\n0.611166 0.378163 0.179304 C\n0.111166 0.121837 0.820696 C\n0.088922 0.699516 0.096424 C\n0.819875 0.729138 0.130328 C\n0.645225 0.345233 0.725429 C\n0.680125 0.229138 0.130328 C\n0.179376 0.822126 0.384271 C\n0.939314 0.711802 0.657607 C\n0.613064 0.195965 0.374443 C\n0.388834 0.621837 0.820696 C\n0.773271 0.854759 0.562039 C\n0.650710 0.134892 0.897701 C\n0.794224 0.142825 0.814878 S\n0.205776 0.857175 0.185122 S\n0.294224 0.357175 0.185122 S\n0.705776 0.642825 0.814878 S\n0.710354 0.692967 0.123940 O\n0.635042 0.625043 0.579291 O\n0.282556 0.585666 0.506700 O\n0.324010 0.562615 0.802697 O\n0.550626 0.819391 0.353500 O\n0.856940 0.353873 0.935794 O\n0.789646 0.192967 0.123940 O\n0.580853 0.397780 0.753746 O\n0.824010 0.937385 0.197303 O\n0.474627 0.580766 0.048783 O\n0.949374 0.319391 0.353500 O\n0.717444 0.414334 0.493300 O\n0.643060 0.853873 0.935794 O\n0.143060 0.646127 0.064206 O\n0.449374 0.180609 0.646500 O\n0.525373 0.419234 0.951217 O\n0.025373 0.080766 0.048783 O\n0.419147 0.602220 0.246254 O\n0.919147 0.897780 0.753746 O\n0.356940 0.146127 0.064206 O\n0.210354 0.807033 0.876060 O\n0.675990 0.437385 0.197303 O\n0.135042 0.874957 0.420709 O\n0.782556 0.914334 0.493300 O\n0.050626 0.680609 0.646500 O\n0.080853 0.102220 0.246254 O\n0.217444 0.085666 0.506700 O\n0.364958 0.374957 0.420709 O\n0.175990 0.062615 0.802697 O\n0.289646 0.307033 0.876060 O\n0.974627 0.919234 0.951217 O\n0.864958 0.125043 0.579291 O\n0.386345 0.964883 0.723314 F\n0.578955 0.145731 0.461901 F\n0.621165 0.970786 0.742879 F\n0.524491 0.105665 0.868416 F\n0.024491 0.394335 0.131584 F\n0.113655 0.464883 0.723314 F\n0.814744 0.570172 0.978958 F\n0.032927 0.505019 0.394628 F\n0.121165 0.529214 0.257121 F\n0.421045 0.854269 0.538099 F\n0.120826 0.281259 0.083812 F\n0.879174 0.718741 0.916188 F\n0.243208 0.337001 0.645764 F\n0.532927 0.994981 0.605372 F\n0.314744 0.929828 0.021042 F\n0.475509 0.894335 0.131584 F\n0.613655 0.035117 0.276686 F\n0.133996 0.211802 0.625844 F\n0.886345 0.535117 0.276686 F\n0.878835 0.470786 0.742879 F\n0.685256 0.070172 0.978958 F\n0.756792 0.662999 0.354236 F\n0.467073 0.005019 0.394628 F\n0.620826 0.218741 0.916188 F\n0.967073 0.494981 0.605372 F\n0.078955 0.354269 0.538099 F\n0.866004 0.788198 0.374156 F\n0.366004 0.711802 0.625844 F\n0.975509 0.605665 0.868416 F\n0.378835 0.029214 0.257121 F\n0.633996 0.288198 0.374156 F\n0.921045 0.645731 0.461901 F\n0.379174 0.781259 0.083812 F\n0.743208 0.162999 0.354236 F\n0.256792 0.837001 0.645764 F\n0.185256 0.429828 0.021042 F\n",
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"density": 2.011044308136096,
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"volume": 1994.9591592979777,
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"formula_full": "Mn8 P4 C44 S4 O32 F36",
"formula_reduced": "Mn2PC11SO8F9",
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"updated_at": "2021-11-28T01:36:42.594000Z",
"spacegroup": 14
},
{
"id": "mp-1192746",
"created_at": "2022-09-04T14:44:54.487087Z",
"structure_string": "Li2 As4 H6 O14\n1.0\n4.725481 5.801836 0.000000\n-4.725481 5.801836 0.000000\n0.000000 2.456077 5.141021\nLi As H O\n2 4 6 14\ndirect\n0.152071 0.847929 0.000000 Li\n0.847929 0.152071 0.000000 Li\n0.269235 0.269235 0.950570 As\n0.730765 0.730765 0.049430 As\n0.349625 0.650375 0.500000 As\n0.650375 0.349625 0.500000 As\n0.027619 0.718153 0.502754 H\n0.718153 0.027619 0.502754 H\n0.972381 0.281847 0.497246 H\n0.281847 0.972381 0.497246 H\n0.308038 0.308038 0.323077 H\n0.691962 0.691962 0.676923 H\n0.132669 0.132669 0.922318 O\n0.867331 0.867331 0.077682 O\n0.207869 0.514681 0.837320 O\n0.514681 0.207869 0.837320 O\n0.792131 0.485319 0.162680 O\n0.485319 0.792131 0.162680 O\n0.228448 0.228448 0.287922 O\n0.771552 0.771552 0.712078 O\n0.149087 0.705328 0.367390 O\n0.705328 0.149087 0.367390 O\n0.850913 0.294672 0.632610 O\n0.294672 0.850913 0.632610 O\n0.422698 0.422698 0.407701 O\n0.577302 0.577302 0.592299 O\n",
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{
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"structure_string": "Yb4 B16 Ru16\n1.0\n-3.705003 3.705003 7.603493\n3.705003 -3.705003 7.603493\n3.705003 3.705003 -7.603493\nYb B Ru\n4 16 16\ndirect\n0.750000 0.750000 0.000000 Yb\n0.250000 0.250000 0.000000 Yb\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.500000 Yb\n0.718653 0.413490 0.969474 B\n0.218653 0.249178 0.305163 B\n0.663490 0.468653 0.469474 B\n0.163490 0.694015 0.194837 B\n0.031347 0.836510 0.530526 B\n0.531347 0.000822 0.194837 B\n0.086510 0.781347 0.030526 B\n0.586510 0.555985 0.305163 B\n0.944015 0.913490 0.694837 B\n0.444015 0.749178 0.030526 B\n0.499178 0.968653 0.805163 B\n0.999178 0.194015 0.530526 B\n0.805985 0.336510 0.805163 B\n0.305985 0.500822 0.469474 B\n0.250822 0.281347 0.694837 B\n0.750822 0.055985 0.969474 B\n0.036489 0.572635 0.231688 Ru\n0.536489 0.304802 0.463855 Ru\n0.822635 0.786489 0.731688 Ru\n0.322635 0.590947 0.036145 Ru\n0.713511 0.677365 0.268312 Ru\n0.213511 0.945198 0.036145 Ru\n0.927365 0.463511 0.768312 Ru\n0.427365 0.659053 0.463855 Ru\n0.840947 0.072635 0.536145 Ru\n0.340947 0.804802 0.768312 Ru\n0.554802 0.286489 0.963855 Ru\n0.054802 0.090947 0.268312 Ru\n0.909053 0.177365 0.963855 Ru\n0.409053 0.445198 0.731688 Ru\n0.195198 0.963511 0.536145 Ru\n0.695198 0.159053 0.231688 Ru\n",
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"elements": [
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