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{
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"results": [
{
"id": "mp-1027876",
"created_at": "2022-09-04T14:43:12.675663Z",
"structure_string": "Mg14 Zr1 Bi1\n1.0\n6.445013 0.052289 0.000000\n-3.177223 5.503111 0.000000\n0.000000 0.000000 10.409004\nMg Zr Bi\n14 1 1\ndirect\n0.165813 0.332906 0.625000 Mg\n0.166321 0.833160 0.625000 Mg\n0.667087 0.331230 0.125000 Mg\n0.666236 0.332930 0.625000 Mg\n0.667087 0.835856 0.125000 Mg\n0.666236 0.833305 0.625000 Mg\n0.334700 0.172114 0.378692 Mg\n0.334700 0.172114 0.871308 Mg\n0.334700 0.662587 0.378692 Mg\n0.334700 0.662587 0.871308 Mg\n0.836314 0.168158 0.374578 Mg\n0.836314 0.168158 0.875422 Mg\n0.828993 0.664497 0.378633 Mg\n0.828993 0.664497 0.871367 Mg\n0.167405 0.333702 0.125000 Zr\n0.164402 0.832201 0.125000 Bi\n",
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},
{
"id": "mp-1196726",
"created_at": "2022-09-04T14:43:12.678255Z",
"structure_string": "Cu4 H56 C12 S12 N24 Cl4 O4\n1.0\n11.969893 0.000000 0.000000\n0.000000 8.488349 0.000000\n-2.574797 0.000000 15.496524\nCu H C S N Cl O\n4 56 12 12 24 4 4\ndirect\n0.620972 0.615534 0.205691 Cu\n0.379028 0.615534 0.294309 Cu\n0.379028 0.384466 0.794309 Cu\n0.620972 0.384466 0.705691 Cu\n0.816209 0.568178 0.325723 H\n0.183791 0.568178 0.174277 H\n0.183791 0.431822 0.674277 H\n0.816209 0.431822 0.825723 H\n0.920079 0.434551 0.377902 H\n0.079921 0.434551 0.122098 H\n0.079921 0.565449 0.622098 H\n0.920079 0.565449 0.877902 H\n0.799679 0.098500 0.273407 H\n0.200321 0.098500 0.226593 H\n0.200321 0.901500 0.726593 H\n0.799679 0.901500 0.773407 H\n0.909588 0.180674 0.350288 H\n0.090412 0.180674 0.149712 H\n0.090412 0.819326 0.649712 H\n0.909588 0.819326 0.850288 H\n0.481021 0.079377 0.109397 H\n0.518979 0.079377 0.390603 H\n0.518979 0.920623 0.890603 H\n0.481021 0.920623 0.609397 H\n0.578280 0.934614 0.158347 H\n0.421720 0.934614 0.341653 H\n0.421720 0.065386 0.841653 H\n0.578280 0.065386 0.658347 H\n0.262631 0.817853 0.032732 H\n0.737369 0.817853 0.467268 H\n0.737369 0.182147 0.967268 H\n0.262631 0.182147 0.532732 H\n0.314608 0.012209 0.037142 H\n0.685392 0.012209 0.462858 H\n0.685392 0.987791 0.962858 H\n0.314608 0.987791 0.537142 H\n0.880975 0.001540 0.124123 H\n0.119025 0.001540 0.375877 H\n0.119025 0.998460 0.875877 H\n0.880975 0.998460 0.624123 H\n0.946863 0.864101 0.064957 H\n0.053137 0.864101 0.435043 H\n0.053137 0.135899 0.935043 H\n0.946863 0.135899 0.564957 H\n0.807783 0.533369 0.131389 H\n0.192217 0.533369 0.368611 H\n0.192217 0.466631 0.868611 H\n0.807783 0.466631 0.631389 H\n0.899869 0.605903 0.064445 H\n0.100131 0.605903 0.435555 H\n0.100131 0.394097 0.935555 H\n0.899869 0.394097 0.564445 H\n0.587168 0.306403 0.493492 H\n0.412832 0.306403 0.006508 H\n0.412832 0.693597 0.506508 H\n0.587168 0.693597 0.993492 H\n0.637634 0.326945 0.409626 H\n0.362366 0.326945 0.090374 H\n0.362366 0.673055 0.590374 H\n0.637634 0.673055 0.909626 H\n0.793061 0.337946 0.290566 C\n0.206939 0.337946 0.209434 C\n0.206939 0.662054 0.709434 C\n0.793061 0.662054 0.790566 C\n0.424065 0.851883 0.100947 C\n0.575935 0.851883 0.399053 C\n0.575935 0.148117 0.899053 C\n0.424065 0.148117 0.600947 C\n0.836498 0.771172 0.138736 C\n0.163502 0.771172 0.361264 C\n0.163502 0.228828 0.861264 C\n0.836498 0.228828 0.638736 C\n0.667204 0.360452 0.220809 S\n0.332796 0.360452 0.279191 S\n0.332796 0.639548 0.779191 S\n0.667204 0.639548 0.720809 S\n0.447223 0.655913 0.128414 S\n0.552777 0.655913 0.371586 S\n0.552777 0.344087 0.871586 S\n0.447223 0.344087 0.628414 S\n0.751507 0.811809 0.214630 S\n0.248493 0.811809 0.285370 S\n0.248493 0.188191 0.785370 S\n0.751507 0.188191 0.714630 S\n0.847976 0.457345 0.334396 N\n0.152024 0.457345 0.165604 N\n0.152024 0.542655 0.665604 N\n0.847976 0.542655 0.834396 N\n0.838887 0.193951 0.303879 N\n0.161113 0.193951 0.196121 N\n0.161113 0.806049 0.696121 N\n0.838887 0.806049 0.803879 N\n0.499934 0.964527 0.126555 N\n0.500066 0.964527 0.373445 N\n0.500066 0.035473 0.873445 N\n0.499934 0.035473 0.626555 N\n0.326096 0.895881 0.052708 N\n0.673904 0.895881 0.447292 N\n0.673904 0.104119 0.947292 N\n0.326096 0.104119 0.552708 N\n0.893997 0.887970 0.108725 N\n0.106003 0.887970 0.391275 N\n0.106003 0.112030 0.891275 N\n0.893997 0.112030 0.608725 N\n0.849176 0.625666 0.109635 N\n0.150824 0.625666 0.390365 N\n0.150824 0.374334 0.890365 N\n0.849176 0.374334 0.609635 N\n0.951881 0.262284 0.033207 Cl\n0.048119 0.262284 0.466793 Cl\n0.048119 0.737716 0.966793 Cl\n0.951881 0.737716 0.533207 Cl\n0.616405 0.246797 0.448619 O\n0.383595 0.246797 0.051381 O\n0.383595 0.753203 0.551381 O\n0.616405 0.753203 0.948619 O\n",
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"elements": [
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"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O-S",
"density": 1.456983175521133,
"density_atomic": 0.07367331307551821,
"volume": 1574.518576096818,
"volume_molar": 8.174114219387766,
"formula_full": "Cu4 H56 C12 S12 N24 Cl4 O4",
"formula_reduced": "CuH14C3S3N6ClO",
"formula_anonymous": "ABCD3E3F6G14",
"energy": -654.36655051,
"energy_per_atom": -5.641090952672414,
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"updated_at": "2021-11-28T01:36:01.661000Z",
"spacegroup": 13
},
{
"id": "mp-1186962",
"created_at": "2022-09-04T14:43:12.696055Z",
"structure_string": "Sc2 Zn1 Pd1\n1.0\n0.000000 3.337735 3.337735\n3.337735 0.000000 3.337735\n3.337735 3.337735 0.000000\nSc Zn Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 4,
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"elements": [
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"Zn",
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],
"chemical_system": "Pd-Sc-Zn",
"density": 5.844333744043629,
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"volume": 74.36790618246907,
"volume_molar": 11.196349976432575,
"formula_full": "Sc2 Zn1 Pd1",
"formula_reduced": "Sc2ZnPd",
"formula_anonymous": "ABC2",
"energy": -21.64284759,
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"total_magnetization": 7.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.874000Z",
"spacegroup": 225
},
{
"id": "mp-1228438",
"created_at": "2022-09-04T14:43:12.702607Z",
"structure_string": "Al2 Zn1 S4\n1.0\n3.681018 0.000000 0.000000\n0.000000 6.164727 0.000000\n0.000000 0.038190 6.636340\nAl Zn S\n2 1 4\ndirect\n0.500000 0.519511 0.169995 Al\n0.500000 0.974652 0.848631 Al\n0.000000 0.509727 0.655261 Zn\n0.000000 0.889532 0.657146 S\n0.500000 0.874704 0.163634 S\n0.500000 0.362327 0.844788 S\n0.000000 0.369547 0.327195 S\n",
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"elements": [
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],
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"density": 2.730521370132595,
"density_atomic": 0.04648230132992791,
"volume": 150.5949533418004,
"volume_molar": 12.955771525285064,
"formula_full": "Al2 Zn1 S4",
"formula_reduced": "Al2ZnS4",
"formula_anonymous": "AB2C4",
"energy": -33.98449099,
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"energy_above_hull": null,
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"spacegroup": 6
},
{
"id": "mp-1025227",
"created_at": "2022-09-04T14:43:12.704463Z",
"structure_string": "Rb2 Mg1 Cl4\n1.0\n-2.529397 2.529397 8.192559\n2.529397 -2.529397 8.192559\n2.529397 2.529397 -8.192559\nRb Mg Cl\n2 1 4\ndirect\n0.356317 0.356317 0.000000 Rb\n0.643683 0.643683 0.000000 Rb\n0.000000 0.000000 0.000000 Mg\n0.153971 0.153971 0.000000 Cl\n0.846029 0.846029 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n",
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"formula_full": "Rb2 Mg1 Cl4",
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"spacegroup": 139
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{
"id": "mp-28926",
"created_at": "2022-09-04T14:43:12.746479Z",
"structure_string": "Ba10 Ti4 N12\n1.0\n6.629055 0.000000 0.000000\n-3.080029 9.026833 0.000000\n-2.043800 -3.630818 9.038876\nBa Ti N\n10 4 12\ndirect\n0.574565 0.411094 0.127125 Ba\n0.425435 0.588906 0.872875 Ba\n0.165690 0.866850 0.446816 Ba\n0.834310 0.133150 0.553184 Ba\n0.206330 0.447203 0.395909 Ba\n0.793670 0.552797 0.604091 Ba\n0.036400 0.722869 0.048274 Ba\n0.963600 0.277131 0.951726 Ba\n0.802803 0.014230 0.138308 Ba\n0.197197 0.985770 0.861692 Ba\n0.470407 0.242591 0.709396 Ti\n0.529593 0.757409 0.290604 Ti\n0.446422 0.153358 0.307985 Ti\n0.553578 0.846642 0.692015 Ti\n0.254914 0.700716 0.668405 N\n0.745086 0.299284 0.331595 N\n0.758959 0.834294 0.846758 N\n0.241041 0.165706 0.153242 N\n0.264989 0.566424 0.175142 N\n0.735011 0.433576 0.824858 N\n0.767959 0.755502 0.207145 N\n0.232041 0.244498 0.792855 N\n0.454748 0.936547 0.271259 N\n0.545252 0.063453 0.728741 N\n0.387697 0.218417 0.498921 N\n0.612303 0.781583 0.501079 N\n",
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"formula_full": "Ba10 Ti4 N12",
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"energy": -180.50033934,
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},
{
"id": "mp-1236198",
"created_at": "2022-09-04T14:43:12.756256Z",
"structure_string": "Li1 Sm3 Bi1 Ru4 O14\n1.0\n-5.240551 0.000030 -5.239904\n5.240660 -5.240355 -0.000079\n-5.207337 -5.207032 -0.033183\nLi Sm Bi Ru O\n1 3 1 4 14\ndirect\n0.999941 0.999955 0.000274 Li\n0.250210 0.376271 0.373534 Sm\n0.250223 0.873941 0.373447 Sm\n0.752457 0.376260 0.373528 Sm\n0.751104 0.375465 0.873373 Bi\n0.738624 0.869338 0.392057 Ru\n0.260770 0.869973 0.869235 Ru\n0.260721 0.390732 0.869316 Ru\n0.739982 0.869970 0.869275 Ru\n0.495478 0.247743 0.256682 O\n0.003775 0.501895 0.494263 O\n0.909982 0.955032 0.544705 O\n0.500241 0.545325 0.544719 O\n0.500328 0.955036 0.544606 O\n0.095425 0.547713 0.952686 O\n0.499607 0.951921 0.952792 O\n0.499617 0.547780 0.952687 O\n0.582468 0.791176 0.208988 O\n0.999780 0.208558 0.209013 O\n0.999724 0.791145 0.209029 O\n0.412139 0.206045 0.795255 O\n0.998725 0.792699 0.795267 O\n0.998678 0.206028 0.795268 O\n",
"nsites": 23,
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"elements": [
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"Sm",
"Bi",
"Ru",
"O"
],
"chemical_system": "Bi-Li-O-Ru-Sm",
"density": 7.545075671308533,
"density_atomic": 0.08068281191092498,
"volume": 285.06691146798823,
"volume_molar": 7.463969855994275,
"formula_full": "Li1 Sm3 Bi1 Ru4 O14",
"formula_reduced": "LiSm3Bi(Ru2O7)2",
"formula_anonymous": "ABC3D4E14",
"energy": -178.16938252,
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"updated_at": "2021-11-28T01:35:59.393000Z",
"spacegroup": 160
},
{
"id": "mp-1215057",
"created_at": "2022-09-04T14:43:12.679928Z",
"structure_string": "Co4 Pd4 N20 Cl20 O4\n1.0\n10.822241 0.000000 0.000000\n0.000000 7.773997 0.000000\n0.000000 2.367181 15.931787\nCo Pd N Cl O\n4 4 20 20 4\ndirect\n0.202020 0.421092 0.321931 Co\n0.797980 0.578908 0.678069 Co\n0.702020 0.578908 0.178069 Co\n0.297980 0.421092 0.821931 Co\n0.000000 0.000000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.231378 0.621055 0.265092 N\n0.768622 0.378945 0.734908 N\n0.731378 0.378945 0.234908 N\n0.268622 0.621055 0.765092 N\n0.308752 0.375105 0.423865 N\n0.691248 0.624895 0.576135 N\n0.808752 0.624895 0.076135 N\n0.191248 0.375105 0.923865 N\n0.068297 0.313386 0.350438 N\n0.931703 0.686614 0.649562 N\n0.568297 0.686614 0.149562 N\n0.431703 0.313386 0.850438 N\n0.290354 0.272779 0.242872 N\n0.709646 0.727221 0.757128 N\n0.790354 0.727221 0.257128 N\n0.209646 0.272779 0.742872 N\n0.318110 0.198869 0.191522 N\n0.681890 0.801131 0.808478 N\n0.818110 0.801131 0.308478 N\n0.181890 0.198869 0.691522 N\n0.021676 0.072823 0.133134 Cl\n0.978324 0.927177 0.866866 Cl\n0.521676 0.927177 0.366866 Cl\n0.478324 0.072823 0.633134 Cl\n0.566987 0.260741 0.039097 Cl\n0.433013 0.739259 0.960903 Cl\n0.066987 0.739259 0.460903 Cl\n0.933013 0.260741 0.539097 Cl\n0.454736 0.440363 0.395702 Cl\n0.545264 0.559637 0.604298 Cl\n0.954736 0.559637 0.104298 Cl\n0.045264 0.440363 0.895702 Cl\n0.308760 0.130176 0.460923 Cl\n0.691240 0.869824 0.539077 Cl\n0.808760 0.869824 0.039077 Cl\n0.191240 0.130176 0.960923 Cl\n0.521104 0.886584 0.141055 Cl\n0.478896 0.113416 0.858945 Cl\n0.021104 0.113416 0.358945 Cl\n0.978896 0.886584 0.641055 Cl\n0.210732 0.742585 0.215314 O\n0.789268 0.257415 0.784686 O\n0.710732 0.257415 0.284686 O\n0.289268 0.742585 0.715314 O\n",
"nsites": 52,
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"density": 2.124158722040167,
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"volume_molar": 15.52292717127182,
"formula_full": "Co4 Pd4 N20 Cl20 O4",
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