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{
"id": "mp-1184788",
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"structure_string": "Ge2 Rh6\n1.0\n2.758342 -4.777589 0.000000\n2.758342 4.777589 0.000000\n0.000000 0.000000 4.359766\nGe Rh\n2 6\ndirect\n0.333333 0.666667 0.750000 Ge\n0.666667 0.333333 0.250000 Ge\n0.166629 0.333258 0.250000 Rh\n0.666742 0.833371 0.250000 Rh\n0.166629 0.833371 0.250000 Rh\n0.833371 0.666742 0.750000 Rh\n0.333258 0.166629 0.750000 Rh\n0.833371 0.166629 0.750000 Rh\n",
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{
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{
"id": "mp-722501",
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"structure_string": "Sn4 H12 S16 N16 Cl20 O4\n1.0\n24.375605 0.000000 0.000000\n0.000000 6.842850 0.000000\n0.000000 1.932069 9.156727\nSn H S N Cl O\n4 12 16 16 20 4\ndirect\n0.362017 0.522004 0.751395 Sn\n0.862017 0.977996 0.248605 Sn\n0.637983 0.477996 0.248605 Sn\n0.137983 0.022004 0.751395 Sn\n0.390867 0.933063 0.492550 H\n0.890867 0.566937 0.507450 H\n0.609133 0.066937 0.507450 H\n0.109133 0.433063 0.492550 H\n0.284539 0.213105 0.740383 H\n0.784539 0.286895 0.259617 H\n0.715461 0.786895 0.259617 H\n0.215461 0.713105 0.740383 H\n0.342927 0.110042 0.737664 H\n0.842927 0.389958 0.262336 H\n0.657073 0.889958 0.262336 H\n0.157073 0.610042 0.737664 H\n0.342717 0.176489 0.325322 S\n0.842717 0.323511 0.674678 S\n0.657283 0.823511 0.674678 S\n0.157283 0.676489 0.325322 S\n0.322888 0.856046 0.159707 S\n0.822888 0.643954 0.840293 S\n0.677112 0.143954 0.840293 S\n0.177112 0.356046 0.159707 S\n0.442380 0.758195 0.176899 S\n0.942380 0.741805 0.823101 S\n0.557620 0.241805 0.823101 S\n0.057620 0.258195 0.176899 S\n0.458391 0.095503 0.328316 S\n0.958391 0.404497 0.671684 S\n0.541609 0.904497 0.671684 S\n0.041609 0.595503 0.328316 S\n0.397070 0.056550 0.410450 N\n0.897070 0.443450 0.589550 N\n0.602930 0.943450 0.589550 N\n0.102930 0.556550 0.410450 N\n0.314874 0.051126 0.219060 N\n0.814874 0.448874 0.780940 N\n0.685126 0.948874 0.780940 N\n0.185126 0.551126 0.219060 N\n0.377846 0.729505 0.194707 N\n0.877846 0.770495 0.805293 N\n0.622154 0.270495 0.805293 N\n0.122154 0.229505 0.194707 N\n0.470520 0.932972 0.232132 N\n0.970520 0.567028 0.767868 N\n0.529480 0.067028 0.767868 N\n0.029480 0.432972 0.232132 N\n0.416214 0.316180 0.941832 Cl\n0.916214 0.183820 0.058168 Cl\n0.583786 0.683820 0.058168 Cl\n0.083786 0.816180 0.941832 Cl\n0.285865 0.523467 0.920925 Cl\n0.785865 0.976533 0.079075 Cl\n0.714135 0.476533 0.079075 Cl\n0.214135 0.023467 0.920925 Cl\n0.302521 0.698773 0.556087 Cl\n0.802521 0.801227 0.443913 Cl\n0.697479 0.301227 0.443913 Cl\n0.197479 0.198773 0.556087 Cl\n0.431426 0.495007 0.569964 Cl\n0.931426 0.004993 0.430036 Cl\n0.568574 0.504993 0.430036 Cl\n0.068574 0.995007 0.569964 Cl\n0.399234 0.844406 0.790528 Cl\n0.899234 0.655594 0.209472 Cl\n0.600766 0.155594 0.209472 Cl\n0.100766 0.344406 0.790528 Cl\n0.322282 0.236229 0.703462 O\n0.822282 0.263771 0.296538 O\n0.677718 0.763771 0.296538 O\n0.177718 0.736229 0.703462 O\n",
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"density_atomic": 0.04714111022881657,
"volume": 1527.3293236099391,
"volume_molar": 12.77471135229812,
"formula_full": "Sn4 H12 S16 N16 Cl20 O4",
"formula_reduced": "SnH3S4N4Cl5O",
"formula_anonymous": "ABC3D4E4F5",
"energy": -354.42371944,
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{
"id": "mp-754512",
"created_at": "2022-09-04T14:46:30.677900Z",
"structure_string": "Ge11 N11 O5\n1.0\n9.780833 -2.953124 0.000000\n9.780833 2.953124 0.000000\n8.889197 0.000000 5.036647\nGe N O\n11 11 5\ndirect\n0.934090 0.450779 0.934090 Ge\n0.688379 0.688379 0.688379 Ge\n0.997808 0.997808 0.997808 Ge\n0.450779 0.934090 0.934090 Ge\n0.934090 0.934090 0.450779 Ge\n0.876875 0.876875 0.876875 Ge\n0.437198 0.935961 0.437198 Ge\n0.187340 0.187340 0.187340 Ge\n0.498752 0.498752 0.498752 Ge\n0.935961 0.437198 0.437198 Ge\n0.437198 0.437198 0.935961 Ge\n0.811026 0.811026 0.811026 N\n0.297382 0.831569 0.297382 N\n0.831569 0.297382 0.297382 N\n0.297382 0.297382 0.831569 N\n0.073514 0.073514 0.543032 N\n0.543032 0.073514 0.073514 N\n0.073514 0.543032 0.073514 N\n0.800047 0.336485 0.800047 N\n0.566274 0.566274 0.566274 N\n0.800047 0.800047 0.336485 N\n0.336485 0.800047 0.800047 N\n0.588407 0.588407 0.022407 O\n0.022407 0.588407 0.588407 O\n0.588407 0.022407 0.588407 O\n0.064541 0.064541 0.064541 O\n0.302499 0.302499 0.302499 O\n",
"nsites": 27,
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"elements": [
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"density": 5.896128238632044,
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"formula_full": "Ge11 N11 O5",
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"energy": -184.11469434,
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},
{
"id": "mp-1246471",
"created_at": "2022-09-04T14:46:25.710419Z",
"structure_string": "Ba6 Ir6 N10\n1.0\n7.133095 -0.234579 -0.568304\n-1.124795 7.943678 0.231391\n-3.118537 -2.977881 8.051444\nBa Ir N\n6 6 10\ndirect\n0.735352 0.429775 0.637630 Ba\n0.264648 0.570225 0.362370 Ba\n0.600262 0.850772 0.852678 Ba\n0.399738 0.149228 0.147322 Ba\n0.751083 0.700678 0.250770 Ba\n0.248917 0.299322 0.749230 Ba\n0.757154 0.314386 0.967916 Ir\n0.242846 0.685614 0.032084 Ir\n0.745416 0.010832 0.581133 Ir\n0.254584 0.989168 0.418867 Ir\n0.035581 0.830798 0.674399 Ir\n0.964419 0.169202 0.325601 Ir\n0.759283 0.146789 0.790544 N\n0.240717 0.853211 0.209456 N\n0.719817 0.752659 0.592761 N\n0.280183 0.247341 0.407239 N\n0.679537 0.513349 0.916992 N\n0.320463 0.486651 0.083008 N\n0.223440 0.928542 0.593764 N\n0.776560 0.071458 0.406236 N\n0.169157 0.699172 0.813264 N\n0.830843 0.300828 0.186736 N\n",
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"formula_full": "Ba6 Ir6 N10",
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{
"id": "mp-1105235",
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"structure_string": "B2 H2 Pb4 O8\n1.0\n2.925533 6.590914 0.000000\n-2.925533 6.590914 0.000000\n0.000000 3.416157 6.823754\nB H Pb O\n2 2 4 8\ndirect\n0.329567 0.329567 0.661656 B\n0.670433 0.670433 0.338344 B\n0.454265 0.454265 0.390839 H\n0.545735 0.545735 0.609161 H\n0.059399 0.059399 0.739160 Pb\n0.940601 0.940601 0.260840 Pb\n0.651869 0.651869 0.937271 Pb\n0.348131 0.348131 0.062729 Pb\n0.409600 0.409600 0.731803 O\n0.590400 0.590400 0.268197 O\n0.368042 0.368042 0.456553 O\n0.631958 0.631958 0.543447 O\n0.215598 0.215598 0.787226 O\n0.784402 0.784402 0.212774 O\n0.747134 0.252866 0.000000 O\n0.252866 0.747134 0.000000 O\n",
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{
"id": "mp-1084801",
"created_at": "2022-09-04T14:46:14.086860Z",
"structure_string": "Ba1 Er1 Mn2 O5\n1.0\n3.972543 0.000000 0.000000\n0.000000 3.972543 0.000000\n0.000000 0.000000 7.766540\nBa Er Mn O\n1 1 2 5\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.747110 Mn\n0.000000 0.000000 0.252890 Mn\n0.000000 0.500000 0.745307 O\n0.500000 0.000000 0.745307 O\n0.000000 0.500000 0.254693 O\n0.500000 0.000000 0.254693 O\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "Ba1 Er1 Mn2 O5",
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{
"id": "mp-774784",
"created_at": "2022-09-04T14:46:17.365977Z",
"structure_string": "Li4 Mn3 Co2 Sn3 O16\n1.0\n3.044522 5.269095 0.000000\n-3.044522 5.269095 0.000000\n0.000000 0.075273 9.764755\nLi Mn Co Sn O\n4 3 2 3 16\ndirect\n0.673078 0.673078 0.882639 Li\n0.986613 0.986613 0.995041 Li\n0.989496 0.989496 0.502051 Li\n0.338011 0.338011 0.391258 Li\n0.831688 0.831688 0.216297 Mn\n0.662487 0.170308 0.715240 Mn\n0.170308 0.662487 0.715240 Mn\n0.668564 0.668564 0.497451 Co\n0.336566 0.336566 0.990393 Co\n0.832199 0.339230 0.214630 Sn\n0.339230 0.832199 0.214630 Sn\n0.169877 0.169877 0.714571 Sn\n0.833236 0.314118 0.602539 O\n0.517706 0.517706 0.341000 O\n0.678798 0.678798 0.099687 O\n0.989984 0.989984 0.318051 O\n0.989656 0.989656 0.811119 O\n0.314118 0.833236 0.602539 O\n0.967302 0.529783 0.335050 O\n0.529783 0.967302 0.335050 O\n0.156507 0.156507 0.092630 O\n0.840000 0.840000 0.611931 O\n0.494916 0.038235 0.832941 O\n0.038235 0.494916 0.832941 O\n0.345620 0.345620 0.606599 O\n0.680742 0.149497 0.104521 O\n0.482562 0.482562 0.827102 O\n0.149497 0.680742 0.104521 O\n",
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"formula_full": "Li4 Mn3 Co2 Sn3 O16",
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{
"id": "mp-1214599",
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"structure_string": "Ba4 Mo2 O6 F8\n1.0\n4.788825 5.821084 0.000000\n-4.788825 5.821084 0.000000\n0.000000 4.287021 5.920423\nBa Mo O F\n4 2 6 8\ndirect\n0.558738 0.323356 0.178882 Ba\n0.323356 0.558738 0.678882 Ba\n0.323172 0.971908 0.006422 Ba\n0.971908 0.323172 0.506422 Ba\n0.794478 0.854326 0.121802 Mo\n0.854326 0.794478 0.621802 Mo\n0.908366 0.089141 0.999657 O\n0.089141 0.908366 0.499657 O\n0.544373 0.903602 0.281786 O\n0.903602 0.544373 0.781786 O\n0.873272 0.748349 0.381042 O\n0.748349 0.873272 0.881042 O\n0.294341 0.592596 0.300965 F\n0.592596 0.294341 0.800965 F\n0.542366 0.720035 0.781557 F\n0.720035 0.542366 0.281557 F\n0.740984 0.075783 0.478172 F\n0.075783 0.740984 0.978172 F\n0.221619 0.297795 0.123215 F\n0.297795 0.221619 0.623215 F\n",
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{
"id": "mp-1184510",
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"structure_string": "Gd1 Lu1 Ru2\n1.0\n0.000000 3.379485 3.379485\n3.379485 0.000000 3.379485\n3.379485 3.379485 0.000000\nGd Lu Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Lu\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n",
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"spacegroup": 225
},
{
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"created_at": "2022-09-04T14:46:17.380075Z",
"structure_string": "Gd3 Zn1\n1.0\n4.820990 0.000000 0.000000\n0.000000 4.820990 0.000000\n0.000000 0.000000 4.820990\nGd Zn\n3 1\ndirect\n0.000000 0.500000 0.500000 Gd\n0.500000 0.000000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n0.000000 0.000000 0.000000 Zn\n",
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],
"chemical_system": "Gd-Zn",
"density": 7.960553440558678,
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"formula_full": "Gd3 Zn1",
"formula_reduced": "Gd3Zn",
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},
{
"id": "mp-1080334",
"created_at": "2022-09-04T14:46:17.387024Z",
"structure_string": "Ce4 Se8\n1.0\n7.642860 0.000000 0.000000\n-0.014493 7.727967 0.000000\n-2.643300 -1.175800 7.236526\nCe Se\n4 8\ndirect\n0.966408 0.998885 0.953403 Ce\n0.705805 0.508184 0.586043 Ce\n0.554542 0.856839 0.182584 Ce\n0.114731 0.092567 0.536625 Ce\n0.743800 0.702334 0.941532 Se\n0.514153 0.516268 0.219834 Se\n0.995405 0.313618 0.796566 Se\n0.217730 0.878670 0.266323 Se\n0.810192 0.160886 0.223219 Se\n0.289872 0.930668 0.848477 Se\n0.808582 0.862551 0.556031 Se\n0.414061 0.312459 0.584443 Se\n",
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"elements": [
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],
"chemical_system": "Ce-Se",
"density": 4.6315517905313985,
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"volume": 427.41650629057557,
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"formula_full": "Ce4 Se8",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
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"spacegroup": 1
}
]
}