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{
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"results": [
{
"id": "mp-1194309",
"created_at": "2022-09-04T14:40:32.554393Z",
"structure_string": "Ca2 Al4 Si4 O20\n1.0\n2.958035 -4.393875 0.000000\n2.958035 4.393875 0.000000\n0.000000 0.000000 12.956622\nCa Al Si O\n2 4 4 20\ndirect\n0.664890 0.335110 0.750000 Ca\n0.335110 0.664890 0.250000 Ca\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.022087 0.977913 0.868637 Si\n0.977913 0.022087 0.131363 Si\n0.022087 0.977913 0.631363 Si\n0.977913 0.022087 0.368637 Si\n0.950758 0.049242 0.750000 O\n0.049242 0.950758 0.250000 O\n0.353285 0.101011 0.882155 O\n0.101011 0.353285 0.117845 O\n0.353285 0.101011 0.617845 O\n0.101011 0.353285 0.382155 O\n0.646715 0.898989 0.117845 O\n0.898989 0.646715 0.882155 O\n0.646715 0.898989 0.382155 O\n0.898989 0.646715 0.617845 O\n0.863183 0.136817 0.936311 O\n0.136817 0.863183 0.063689 O\n0.863183 0.136817 0.563689 O\n0.136817 0.863183 0.436311 O\n0.364138 0.635862 0.946950 O\n0.635862 0.364138 0.053050 O\n0.364138 0.635862 0.553050 O\n0.635862 0.364138 0.446950 O\n0.384510 0.615490 0.750000 O\n0.615490 0.384510 0.250000 O\n",
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{
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"structure_string": "Na1 Sr1 Sm1 Mn1 O6\n1.0\n0.000000 -4.158221 -4.158221\n4.158221 0.000000 -4.158221\n4.158221 -4.158221 0.000000\nNa Sr Sm Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Mn\n0.771943 0.228057 0.228057 O\n0.228057 0.771943 0.771943 O\n0.771943 0.228057 0.771943 O\n0.228057 0.771943 0.228057 O\n0.771943 0.771943 0.228057 O\n0.228057 0.228057 0.771943 O\n",
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],
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"density": 4.756556228450003,
"density_atomic": 0.06954202010423677,
"volume": 143.7979510087709,
"volume_molar": 8.659715019744024,
"formula_full": "Na1 Sr1 Sm1 Mn1 O6",
"formula_reduced": "NaSrSmMnO6",
"formula_anonymous": "ABCDE6",
"energy": -69.83245360000001,
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"spacegroup": 216
},
{
"id": "mp-1028280",
"created_at": "2022-09-04T14:40:32.575163Z",
"structure_string": "Sr1 Mg14 Sn1\n1.0\n6.520139 0.000000 0.000000\n-3.260069 5.646605 0.000000\n0.000000 0.000000 10.660389\nSr Mg Sn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Sr\n0.162110 0.831054 0.125000 Mg\n0.174891 0.837445 0.625000 Mg\n0.668946 0.337890 0.125000 Mg\n0.662555 0.325109 0.625000 Mg\n0.668946 0.831054 0.125000 Mg\n0.662555 0.837445 0.625000 Mg\n0.336542 0.163458 0.367904 Mg\n0.336542 0.163458 0.882096 Mg\n0.336542 0.673085 0.367904 Mg\n0.336542 0.673085 0.882096 Mg\n0.826915 0.163458 0.367904 Mg\n0.826915 0.163458 0.882096 Mg\n0.833333 0.666667 0.381904 Mg\n0.833333 0.666667 0.868096 Mg\n0.166667 0.333333 0.125000 Sn\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.3126047301769135,
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"volume": 392.4798051131397,
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"formula_full": "Sr1 Mg14 Sn1",
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"spacegroup": 187
},
{
"id": "mp-17598",
"created_at": "2022-09-04T14:40:32.840938Z",
"structure_string": "Cu4 Te6 O16\n1.0\n2.689515 5.973293 0.000000\n-2.689515 5.973293 0.000000\n0.000000 2.189372 12.276642\nCu Te O\n4 6 16\ndirect\n0.465178 0.001276 0.158272 Cu\n0.998724 0.534822 0.341728 Cu\n0.534822 0.998724 0.841728 Cu\n0.001276 0.465178 0.658272 Cu\n0.129147 0.870853 0.750000 Te\n0.870853 0.129147 0.250000 Te\n0.348755 0.921592 0.445371 Te\n0.078408 0.651245 0.054629 Te\n0.651245 0.078408 0.554629 Te\n0.921592 0.348755 0.945371 Te\n0.236641 0.318652 0.951929 O\n0.681348 0.763359 0.548071 O\n0.763359 0.681348 0.048071 O\n0.318652 0.236641 0.451929 O\n0.781561 0.596027 0.818851 O\n0.403973 0.218439 0.681149 O\n0.218439 0.403973 0.181149 O\n0.596027 0.781561 0.318851 O\n0.216404 0.021303 0.857057 O\n0.978697 0.783596 0.642943 O\n0.179296 0.993044 0.147823 O\n0.006956 0.820704 0.352177 O\n0.820704 0.006956 0.852177 O\n0.993044 0.179296 0.647823 O\n0.021303 0.216404 0.357057 O\n0.783596 0.978697 0.142943 O\n",
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"elements": [
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"O"
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"chemical_system": "Cu-O-Te",
"density": 5.3706345895205985,
"density_atomic": 0.06591374262366963,
"volume": 394.4549188845999,
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"formula_full": "Cu4 Te6 O16",
"formula_reduced": "Cu2Te3O8",
"formula_anonymous": "A2B3C8",
"energy": -147.98133074,
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"spacegroup": 15
},
{
"id": "mp-235",
"created_at": "2022-09-04T14:40:33.093973Z",
"structure_string": "S4 N4\n1.0\n4.533511 0.000000 0.000000\n0.000000 4.757116 0.000000\n0.000000 3.165220 7.804277\nS N\n4 4\ndirect\n0.284247 0.166516 0.164801 S\n0.784247 0.833484 0.335199 S\n0.715753 0.833484 0.835199 S\n0.215753 0.166516 0.664801 S\n0.934946 0.122842 0.187225 N\n0.434946 0.877158 0.312775 N\n0.065054 0.877158 0.812775 N\n0.565054 0.122842 0.687225 N\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "N-S",
"density": 1.818160571155304,
"density_atomic": 0.04753121281638425,
"volume": 168.31045382545676,
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"formula_full": "S4 N4",
"formula_reduced": "SN",
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"energy": -46.98688552,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:57.587000Z",
"spacegroup": 14
},
{
"id": "mp-559309",
"created_at": "2022-09-04T14:40:32.512351Z",
"structure_string": "K12 Zn4 N4 Cl16 O12\n1.0\n9.479031 0.000000 0.000000\n0.000000 9.863524 0.000000\n0.000000 0.000000 12.287487\nK Zn N Cl O\n12 4 4 16 12\ndirect\n0.876274 0.995314 0.683119 K\n0.876274 0.504686 0.683119 K\n0.123726 0.495314 0.316881 K\n0.123726 0.004686 0.316881 K\n0.580921 0.750000 0.461498 K\n0.623726 0.495314 0.183119 K\n0.376274 0.504686 0.816881 K\n0.919079 0.250000 0.961498 K\n0.419079 0.250000 0.538502 K\n0.623726 0.004686 0.183119 K\n0.080921 0.750000 0.038502 K\n0.376274 0.995314 0.816881 K\n0.179455 0.750000 0.592241 Zn\n0.320545 0.250000 0.092241 Zn\n0.679455 0.750000 0.907759 Zn\n0.820545 0.250000 0.407759 Zn\n0.342957 0.750000 0.271103 N\n0.842957 0.750000 0.228897 N\n0.657043 0.250000 0.728897 N\n0.157043 0.250000 0.771103 N\n0.127777 0.750000 0.775652 Cl\n0.307099 0.561126 0.550566 Cl\n0.531736 0.250000 0.002096 Cl\n0.192901 0.438874 0.050566 Cl\n0.627777 0.750000 0.724348 Cl\n0.807099 0.938874 0.949434 Cl\n0.872223 0.250000 0.224348 Cl\n0.192901 0.061126 0.050566 Cl\n0.807099 0.561126 0.949434 Cl\n0.692901 0.438874 0.449434 Cl\n0.031736 0.250000 0.497904 Cl\n0.468264 0.750000 0.997904 Cl\n0.372223 0.250000 0.275652 Cl\n0.968264 0.750000 0.502096 Cl\n0.692901 0.061126 0.449434 Cl\n0.307099 0.938874 0.550566 Cl\n0.405331 0.638341 0.287574 O\n0.594669 0.138341 0.712426 O\n0.405331 0.861659 0.287574 O\n0.714237 0.750000 0.258564 O\n0.285763 0.250000 0.741436 O\n0.785763 0.250000 0.758564 O\n0.094669 0.361659 0.787574 O\n0.094669 0.138341 0.787574 O\n0.905331 0.638341 0.212426 O\n0.594669 0.361659 0.712426 O\n0.214237 0.750000 0.241436 O\n0.905331 0.861659 0.212426 O\n",
"nsites": 48,
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"elements": [
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"N",
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],
"chemical_system": "Cl-K-N-O-Zn",
"density": 2.2347185703161867,
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"volume_molar": 14.413477868480864,
"formula_full": "K12 Zn4 N4 Cl16 O12",
"formula_reduced": "K3ZnNCl4O3",
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"energy": -225.41889008,
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{
"id": "mp-39123",
"created_at": "2022-09-04T14:40:32.513016Z",
"structure_string": "Na6 Zr4 Si4 P2 O24\n1.0\n9.196952 0.000000 0.000000\n-4.588579 -7.976545 0.000000\n-4.574096 2.628436 -7.562823\nNa Zr Si P O\n6 4 4 2 24\ndirect\n0.613439 0.872091 0.205622 Na\n0.493643 0.977066 0.501934 Na\n0.005214 0.611030 0.257396 Na\n0.009351 0.390269 0.758011 Na\n0.382765 0.259601 0.291368 Na\n0.502608 0.486735 0.996615 Na\n0.212237 0.360258 0.561887 Zr\n0.207356 0.858329 0.057774 Zr\n0.783255 0.141660 0.937758 Zr\n0.799340 0.656110 0.441910 Zr\n0.283193 0.539088 0.235215 Si\n0.300106 0.753799 0.748526 Si\n0.712986 0.254945 0.261725 Si\n0.002502 0.961011 0.252524 Si\n0.000054 0.050499 0.749953 P\n0.703377 0.457948 0.750120 P\n0.862605 0.997610 0.081297 O\n0.882177 0.894118 0.582854 O\n0.487704 0.570872 0.260558 O\n0.082050 0.373813 0.053023 O\n0.267273 0.493696 0.401419 O\n0.297208 0.724685 0.232475 O\n0.161455 0.226872 0.752531 O\n0.485975 0.922752 0.750562 O\n0.307679 0.579041 0.749962 O\n0.158384 0.932996 0.239125 O\n0.915440 0.289182 0.442659 O\n0.729071 0.228144 0.095656 O\n0.304826 0.800042 0.924667 O\n0.080152 0.701374 0.573193 O\n0.842935 0.073226 0.747530 O\n0.693391 0.422751 0.267099 O\n0.511077 0.081620 0.239726 O\n0.838284 0.776532 0.259796 O\n0.698581 0.287139 0.749084 O\n0.691019 0.497168 0.581158 O\n0.908801 0.615602 0.916232 O\n0.526333 0.436511 0.750007 O\n0.143048 0.135163 0.424229 O\n0.113102 0.008648 0.916818 O\n",
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"formula_full": "Na6 Zr4 Si4 P2 O24",
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{
"id": "mp-17364",
"created_at": "2022-09-04T14:40:32.514801Z",
"structure_string": "Th4 P8 Ru8\n1.0\n4.165899 0.000000 0.000000\n0.000000 7.582068 0.000000\n0.000000 0.000000 10.529641\nTh P Ru\n4 8 8\ndirect\n0.250000 0.266786 0.668691 Th\n0.750000 0.733214 0.331309 Th\n0.250000 0.766786 0.831309 Th\n0.750000 0.233214 0.168691 Th\n0.250000 0.095203 0.969788 P\n0.750000 0.904797 0.030212 P\n0.250000 0.595203 0.530212 P\n0.750000 0.404797 0.469788 P\n0.250000 0.529351 0.159813 P\n0.750000 0.470649 0.840187 P\n0.250000 0.029351 0.340187 P\n0.750000 0.970649 0.659813 P\n0.750000 0.110196 0.450457 Ru\n0.250000 0.889804 0.549543 Ru\n0.750000 0.610196 0.049543 Ru\n0.250000 0.389804 0.950457 Ru\n0.250000 0.867443 0.132222 Ru\n0.750000 0.132557 0.867778 Ru\n0.250000 0.367443 0.367778 Ru\n0.750000 0.632557 0.632222 Ru\n",
"nsites": 20,
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"elements": [
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"density": 9.908108091508604,
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{
"id": "mp-753944",
"created_at": "2022-09-04T14:40:32.521975Z",
"structure_string": "Li8 Mn6 O10 F6\n1.0\n-2.933047 -0.000016 0.000012\n0.000025 12.019484 10.197716\n-1.466480 4.231340 -5.028721\nLi Mn O F\n8 6 10 6\ndirect\n0.118496 0.378149 0.762891 Li\n0.618509 0.878159 0.762866 Li\n0.768731 0.260235 0.462435 Li\n0.268708 0.760222 0.462482 Li\n0.367244 0.119318 0.265552 Li\n0.867240 0.619293 0.265561 Li\n0.003780 0.001414 0.992475 Li\n0.503774 0.501397 0.992486 Li\n0.553240 0.693354 0.893489 Mn\n0.316080 0.928753 0.367909 Mn\n0.682621 0.061520 0.634716 Mn\n0.053240 0.193376 0.893486 Mn\n0.816102 0.428723 0.367869 Mn\n0.182636 0.561516 0.634685 Mn\n0.281204 0.352474 0.437697 O\n0.781185 0.852500 0.437735 O\n0.827774 0.017527 0.344466 O\n0.327798 0.517498 0.344424 O\n0.543829 0.096354 0.912298 O\n0.043833 0.596345 0.912292 O\n0.657139 0.482754 0.685714 O\n0.157127 0.982773 0.685731 O\n0.213878 0.139354 0.572199 O\n0.713881 0.639342 0.572198 O\n0.893156 0.198092 0.213596 F\n0.393139 0.698039 0.213625 F\n0.979875 0.421601 0.040408 F\n0.479895 0.921673 0.040387 F\n0.605424 0.286632 0.789202 F\n0.105465 0.786609 0.789129 F\n",
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"formula_full": "Li8 Mn6 O10 F6",
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