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{
"id": "mp-1188043",
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{
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"structure_string": "Ba20 Co20 N20\n1.0\n5.474483 0.000000 0.000000\n0.000000 9.708852 0.000000\n0.000000 0.000000 23.620387\nBa Co N\n20 20 20\ndirect\n0.005426 0.998148 0.250000 Ba\n0.506541 0.158906 0.451428 Ba\n0.959848 0.671938 0.848985 Ba\n0.540152 0.171938 0.848985 Ba\n0.493459 0.841094 0.548572 Ba\n0.993459 0.658906 0.048572 Ba\n0.040152 0.328062 0.348985 Ba\n0.459848 0.828062 0.151015 Ba\n0.959848 0.671938 0.651015 Ba\n0.006541 0.341094 0.951428 Ba\n0.459848 0.828062 0.348985 Ba\n0.006541 0.341094 0.548572 Ba\n0.040152 0.328062 0.151015 Ba\n0.993459 0.658906 0.451428 Ba\n0.493459 0.841094 0.951428 Ba\n0.494574 0.498148 0.250000 Ba\n0.540152 0.171938 0.651015 Ba\n0.505426 0.501852 0.750000 Ba\n0.994574 0.001852 0.750000 Ba\n0.506541 0.158906 0.048572 Ba\n0.456962 0.849515 0.802071 Co\n0.543038 0.150485 0.302071 Co\n0.043038 0.349515 0.802071 Co\n0.042088 0.993182 0.897498 Co\n0.957912 0.006818 0.397498 Co\n0.457912 0.493182 0.897498 Co\n0.956962 0.650485 0.197929 Co\n0.457912 0.493182 0.602502 Co\n0.542088 0.506818 0.397498 Co\n0.042088 0.993182 0.602502 Co\n0.043038 0.349515 0.697929 Co\n0.000000 0.000000 0.500000 Co\n0.543038 0.150485 0.197929 Co\n0.956962 0.650485 0.302071 Co\n0.456962 0.849515 0.697929 Co\n0.000000 0.000000 0.000000 Co\n0.542088 0.506818 0.102502 Co\n0.957912 0.006818 0.102502 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.251903 0.921254 0.850532 N\n0.751903 0.578746 0.350532 N\n0.682242 0.570329 0.557245 N\n0.248097 0.421254 0.850532 N\n0.337356 0.223281 0.250000 N\n0.817758 0.070329 0.557245 N\n0.162644 0.723281 0.250000 N\n0.662644 0.776719 0.750000 N\n0.682242 0.570329 0.942755 N\n0.748097 0.078746 0.149468 N\n0.751903 0.578746 0.149468 N\n0.317758 0.429671 0.442755 N\n0.182242 0.929671 0.442755 N\n0.817758 0.070329 0.942755 N\n0.748097 0.078746 0.350532 N\n0.837356 0.276719 0.750000 N\n0.248097 0.421254 0.649468 N\n0.182242 0.929671 0.057245 N\n0.251903 0.921254 0.649468 N\n0.317758 0.429671 0.057245 N\n",
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"elements": [
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"density_atomic": 0.04779178474397892,
"volume": 1255.4458955952496,
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"formula_full": "Ba20 Co20 N20",
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"spacegroup": 62
},
{
"id": "mp-560849",
"created_at": "2022-09-04T14:40:11.349995Z",
"structure_string": "Fe2 H28 C8 N2 O2 F8\n1.0\n-7.031183 0.000000 0.000000\n2.508674 7.948344 0.000000\n-1.120178 -3.659153 -8.378577\nFe H C N O F\n2 28 8 2 2 8\ndirect\n0.823498 0.005668 0.124887 Fe\n0.176502 0.994332 0.875113 Fe\n0.269430 0.499499 0.349454 H\n0.407914 0.676819 0.119573 H\n0.465956 0.707112 0.377136 H\n0.203641 0.472736 0.083201 H\n0.888401 0.663758 0.255503 H\n0.732489 0.292556 0.478882 H\n0.212052 0.958774 0.492279 H\n0.545576 0.838011 0.879898 H\n0.936011 0.676808 0.448101 H\n0.063989 0.323192 0.551899 H\n0.111599 0.336242 0.744497 H\n0.454424 0.161989 0.120102 H\n0.730570 0.500501 0.650546 H\n0.935928 0.470986 0.272780 H\n0.796359 0.527264 0.916799 H\n0.766134 0.811984 0.827091 H\n0.832256 0.330964 0.936118 H\n0.142779 0.938665 0.302020 H\n0.787948 0.041226 0.507721 H\n0.534044 0.292888 0.622864 H\n0.064072 0.529014 0.727220 H\n0.857221 0.061335 0.697980 H\n0.592086 0.323181 0.880427 H\n0.267511 0.707444 0.521118 H\n0.604270 0.043379 0.662573 H\n0.233866 0.188016 0.172909 H\n0.167744 0.669036 0.063882 H\n0.395730 0.956621 0.337427 H\n0.692785 0.350648 0.605216 C\n0.246258 0.622835 0.128184 C\n0.238560 0.904127 0.363274 C\n0.029454 0.379090 0.679616 C\n0.761440 0.095873 0.636726 C\n0.753742 0.377165 0.871816 C\n0.307215 0.649352 0.394784 C\n0.970546 0.620910 0.320384 C\n0.190070 0.698645 0.301431 N\n0.809930 0.301355 0.698569 N\n0.335399 0.181438 0.086209 O\n0.664601 0.818562 0.913791 O\n0.025034 0.862244 0.018852 F\n0.292642 0.139444 0.759088 F\n0.972927 0.818787 0.716299 F\n0.707358 0.860556 0.240912 F\n0.358867 0.847290 0.809522 F\n0.027073 0.181213 0.283701 F\n0.974966 0.137756 0.981148 F\n0.641133 0.152710 0.190478 F\n",
"nsites": 50,
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"elements": [
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"density": 1.5887267819962962,
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"volume": 468.24734279807456,
"volume_molar": 5.639702817651955,
"formula_full": "Fe2 H28 C8 N2 O2 F8",
"formula_reduced": "FeH14C4NOF4",
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"spacegroup": 2
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{
"id": "mp-28393",
"created_at": "2022-09-04T14:40:11.344564Z",
"structure_string": "P12 Se16 I4\n1.0\n7.043551 0.000000 0.000000\n0.000000 12.390778 0.000000\n0.000000 7.145055 13.267521\nP Se I\n12 16 4\ndirect\n0.155976 0.814095 0.127256 P\n0.655976 0.185905 0.372744 P\n0.844024 0.185905 0.872744 P\n0.344024 0.814095 0.627256 P\n0.921437 0.679842 0.989309 P\n0.421437 0.320158 0.510691 P\n0.078563 0.320158 0.010691 P\n0.578563 0.679842 0.489309 P\n0.225962 0.717737 0.953113 P\n0.725962 0.282263 0.546887 P\n0.774038 0.282263 0.046887 P\n0.274038 0.717737 0.453113 P\n0.289542 0.884653 0.970901 Se\n0.789542 0.115347 0.529099 Se\n0.710458 0.115347 0.029099 Se\n0.210458 0.884653 0.470901 Se\n0.866967 0.744042 0.106315 Se\n0.366967 0.255958 0.393685 Se\n0.133033 0.255958 0.893685 Se\n0.633033 0.744042 0.606315 Se\n0.313409 0.554060 0.102620 Se\n0.813409 0.445940 0.397380 Se\n0.686591 0.445940 0.897380 Se\n0.186591 0.554060 0.602620 Se\n0.321982 0.641566 0.215691 Se\n0.821982 0.358434 0.284309 Se\n0.678018 0.358434 0.784309 Se\n0.178018 0.641566 0.715691 Se\n0.790288 0.847913 0.824515 I\n0.290288 0.152087 0.675485 I\n0.209712 0.152087 0.175485 I\n0.709712 0.847913 0.324515 I\n",
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"volume": 1157.9239138581174,
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"formula_full": "P12 Se16 I4",
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{
"id": "mp-1223434",
"created_at": "2022-09-04T14:40:11.345496Z",
"structure_string": "La4 Ce4 Sb8 S16 Br16\n1.0\n9.354973 0.000000 0.000000\n0.000000 8.761124 0.000000\n0.000000 4.331088 17.035794\nLa Ce Sb S Br\n4 4 8 16 16\ndirect\n0.368486 0.122440 0.256016 La\n0.868486 0.877560 0.243984 La\n0.631514 0.877560 0.743984 La\n0.131514 0.122440 0.756016 La\n0.363208 0.612157 0.263346 Ce\n0.863208 0.387843 0.236654 Ce\n0.636792 0.387843 0.736654 Ce\n0.136792 0.612157 0.763346 Ce\n0.543122 0.269865 0.453361 Sb\n0.043122 0.730135 0.046639 Sb\n0.456878 0.730135 0.546639 Sb\n0.956878 0.269865 0.953361 Sb\n0.658442 0.725986 0.054784 Sb\n0.158442 0.274014 0.445216 Sb\n0.341558 0.274014 0.945216 Sb\n0.841558 0.725986 0.554784 Sb\n0.664086 0.659783 0.197602 S\n0.164086 0.340217 0.302398 S\n0.335914 0.340217 0.802398 S\n0.835914 0.659783 0.697602 S\n0.850158 0.926704 0.052649 S\n0.350158 0.073296 0.447351 S\n0.149842 0.073296 0.947351 S\n0.649842 0.926704 0.552649 S\n0.848848 0.524294 0.054018 S\n0.348848 0.475706 0.445982 S\n0.151152 0.475706 0.945982 S\n0.651152 0.524294 0.554018 S\n0.562941 0.338456 0.309669 S\n0.062941 0.661544 0.190331 S\n0.437059 0.661544 0.690331 S\n0.937059 0.338456 0.809669 S\n0.370933 0.920442 0.133957 Br\n0.870933 0.079558 0.366043 Br\n0.629067 0.079558 0.866043 Br\n0.129067 0.920442 0.633957 Br\n0.057917 0.162342 0.159999 Br\n0.557917 0.837658 0.340001 Br\n0.942083 0.837658 0.840001 Br\n0.442083 0.162342 0.659999 Br\n0.373158 0.445320 0.128874 Br\n0.873158 0.554680 0.371126 Br\n0.626842 0.554680 0.871126 Br\n0.126842 0.445320 0.628874 Br\n0.174096 0.841751 0.333872 Br\n0.674096 0.158249 0.166128 Br\n0.825904 0.158249 0.666128 Br\n0.325904 0.841751 0.833872 Br\n",
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"formula_full": "La4 Ce4 Sb8 S16 Br16",
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{
"id": "mp-1182612",
"created_at": "2022-09-04T14:40:11.359584Z",
"structure_string": "Bi2 N6 O28\n1.0\n7.178261 -0.324495 -4.716529\n4.850693 7.537434 -3.988165\n-1.500882 1.117643 12.296442\nBi N O\n2 6 28\ndirect\n0.148348 0.241133 0.236647 Bi\n0.851652 0.758867 0.763353 Bi\n0.604228 0.195896 0.454459 N\n0.395772 0.804104 0.545541 N\n0.912698 0.574772 0.322986 N\n0.087302 0.425228 0.677014 N\n0.248503 0.814463 0.105341 N\n0.751497 0.185537 0.894659 N\n0.797748 0.180900 0.546394 O\n0.202252 0.819100 0.453606 O\n0.455682 0.296213 0.344563 O\n0.544318 0.703787 0.655437 O\n0.529239 0.115788 0.455793 O\n0.470761 0.884212 0.544207 O\n0.096802 0.443120 0.408753 O\n0.903198 0.556880 0.591247 O\n0.815187 0.715204 0.364695 O\n0.184813 0.284796 0.635305 O\n0.844570 0.541563 0.191979 O\n0.155430 0.458437 0.808021 O\n0.252799 0.745277 0.171968 O\n0.747201 0.254723 0.828032 O\n0.217602 0.759064 0.983939 O\n0.782398 0.240936 0.016061 O\n0.280932 0.943676 0.155348 O\n0.719068 0.056324 0.844652 O\n0.943310 0.577991 0.991521 O\n0.056690 0.422009 0.008479 O\n0.502266 0.059754 0.124593 O\n0.497734 0.940246 0.875407 O\n0.918393 0.208570 0.311337 O\n0.081607 0.791430 0.688663 O\n0.747449 0.339340 0.311712 O\n0.252551 0.660660 0.688288 O\n0.712843 0.950817 0.194871 O\n0.287157 0.049183 0.805129 O\n",
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{
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"structure_string": "Mg1 Sc1 Cu2\n1.0\n-5.304264 6.084300 8.616609\n5.304264 -6.084300 8.616609\n5.304264 6.084300 -8.616609\nMg Sc Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Sc\n0.000000 0.256473 0.256473 Cu\n0.000000 0.743527 0.743527 Cu\n",
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{
"id": "mp-1217588",
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"structure_string": "Tb1 Co2 Ni3\n1.0\n0.000000 0.000000 -3.978059\n-4.919564 -0.088984 0.000000\n-2.382719 4.128708 0.000000\nTb Co Ni\n1 2 3\ndirect\n0.000000 0.999995 0.000013 Tb\n0.500000 0.499990 0.499991 Co\n0.500000 0.499985 0.000030 Co\n0.500000 0.000009 0.499996 Ni\n0.000000 0.335753 0.332179 Ni\n0.000000 0.664168 0.667890 Ni\n",
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{
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],
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{
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"structure_string": "Rb1 Mg14 Nb1\n1.0\n6.560644 0.000000 -0.000000\n-3.280322 5.681684 0.000000\n0.000000 -0.000000 10.363225\nRb Mg Nb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Rb\n0.175866 0.837932 0.125000 Mg\n0.162741 0.831370 0.625000 Mg\n0.662068 0.324134 0.125000 Mg\n0.668630 0.337259 0.625000 Mg\n0.662068 0.837932 0.125000 Mg\n0.668630 0.831370 0.625000 Mg\n0.334806 0.165194 0.395404 Mg\n0.334806 0.165194 0.854596 Mg\n0.334806 0.669614 0.395404 Mg\n0.334806 0.669614 0.854596 Mg\n0.830386 0.165194 0.395404 Mg\n0.830386 0.165194 0.854596 Mg\n0.833333 0.666667 0.370027 Mg\n0.833333 0.666667 0.879973 Mg\n0.166667 0.333333 0.625000 Nb\n",
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"elements": [
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"chemical_system": "Mg-Nb-Rb",
"density": 2.2294622894339793,
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},
{
"id": "mp-1226409",
"created_at": "2022-09-04T14:40:11.353230Z",
"structure_string": "Cs6 Cl10 O2\n1.0\n5.177111 -8.967020 0.000000\n5.177111 8.967020 0.000000\n0.000000 0.000000 6.912427\nCs Cl O\n6 10 2\ndirect\n0.987634 0.629694 0.750849 Cs\n0.642060 0.012366 0.750849 Cs\n0.370306 0.357940 0.750849 Cs\n0.012366 0.370306 0.250849 Cs\n0.357940 0.987634 0.250849 Cs\n0.629694 0.642060 0.250849 Cs\n0.333333 0.666667 0.941807 Cl\n0.666667 0.333333 0.441807 Cl\n0.666667 0.333333 0.057068 Cl\n0.333333 0.666667 0.557068 Cl\n0.005549 0.238863 0.761324 Cl\n0.233314 0.994451 0.761324 Cl\n0.761137 0.766686 0.761324 Cl\n0.994451 0.761137 0.261324 Cl\n0.766686 0.005549 0.261324 Cl\n0.238863 0.233314 0.261324 Cl\n0.000000 0.000000 0.854472 O\n0.000000 0.000000 0.354472 O\n",
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"volume": 641.7947623845661,
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"formula_full": "Cs6 Cl10 O2",
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"spacegroup": 173
},
{
"id": "mp-561242",
"created_at": "2022-09-04T14:40:11.366074Z",
"structure_string": "Ta2 Ag2 S6\n1.0\n1.695962 -7.181135 0.000000\n1.695962 7.181135 0.000000\n0.000000 0.000000 7.785585\nTa Ag S\n2 2 6\ndirect\n0.262856 0.737144 0.510676 Ta\n0.737144 0.262856 0.010676 Ta\n0.003033 0.996967 0.755986 Ag\n0.996967 0.003033 0.255986 Ag\n0.325674 0.674326 0.190627 S\n0.325353 0.674647 0.830788 S\n0.674647 0.325353 0.330788 S\n0.104444 0.895556 0.010923 S\n0.895556 0.104444 0.510923 S\n0.674326 0.325674 0.690627 S\n",
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"volume": 189.64022178739583,
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"formula_full": "Ta2 Ag2 S6",
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]
}