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{
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{
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"structure_string": "Sn4 H48 C24 S8 N8 O8\n1.0\n8.457801 0.000000 0.000000\n0.000000 7.875540 0.000000\n-6.713076 0.000000 20.235496\nSn H C S N O\n4 48 24 8 8 8\ndirect\n0.584375 0.321362 0.792819 Sn\n0.415625 0.821362 0.707181 Sn\n0.415625 0.678638 0.207181 Sn\n0.584375 0.178638 0.292819 Sn\n0.495560 0.817757 0.880378 H\n0.504440 0.317757 0.619622 H\n0.504440 0.182243 0.119622 H\n0.495560 0.682243 0.380378 H\n0.445673 0.819189 0.956441 H\n0.554327 0.319189 0.543559 H\n0.554327 0.180811 0.043559 H\n0.445673 0.680811 0.456441 H\n0.631786 0.918271 0.952096 H\n0.368214 0.418271 0.547904 H\n0.368214 0.081729 0.047904 H\n0.631786 0.581729 0.452096 H\n0.753868 0.501346 0.036195 H\n0.246132 0.001346 0.463805 H\n0.246132 0.498654 0.963805 H\n0.753868 0.998654 0.536195 H\n0.848823 0.703207 0.035159 H\n0.151177 0.203207 0.464841 H\n0.151177 0.296793 0.964841 H\n0.848823 0.796793 0.535159 H\n0.655547 0.690144 0.052716 H\n0.344453 0.190144 0.447284 H\n0.344453 0.309856 0.947284 H\n0.655547 0.809856 0.552716 H\n0.988236 0.113070 0.743516 H\n0.011764 0.613070 0.756484 H\n0.011764 0.886930 0.256484 H\n0.988236 0.386930 0.243516 H\n0.833718 0.182227 0.670016 H\n0.166282 0.682227 0.829984 H\n0.166282 0.817773 0.329984 H\n0.833718 0.317773 0.170016 H\n0.977729 0.020062 0.665951 H\n0.022271 0.520062 0.834049 H\n0.022271 0.979938 0.334049 H\n0.977729 0.479938 0.165951 H\n0.111995 0.455294 0.617276 H\n0.888005 0.955294 0.882724 H\n0.888005 0.544706 0.382724 H\n0.111995 0.044706 0.117276 H\n0.979696 0.282588 0.577423 H\n0.020304 0.782588 0.922577 H\n0.020304 0.717412 0.422577 H\n0.979696 0.217412 0.077423 H\n0.902699 0.442368 0.619779 H\n0.097301 0.942368 0.880221 H\n0.097301 0.557632 0.380221 H\n0.902699 0.057632 0.119779 H\n0.629379 0.527292 0.908743 C\n0.370621 0.027292 0.591257 C\n0.370621 0.472708 0.091257 C\n0.629379 0.972708 0.408743 C\n0.229484 0.296104 0.723306 C\n0.770516 0.796104 0.776694 C\n0.770516 0.703896 0.276694 C\n0.229484 0.203896 0.223306 C\n0.546530 0.810720 0.934128 C\n0.453470 0.310720 0.565872 C\n0.453470 0.189280 0.065872 C\n0.546530 0.689280 0.434128 C\n0.729018 0.635402 0.023342 C\n0.270982 0.135402 0.476658 C\n0.270982 0.364598 0.976658 C\n0.729018 0.864598 0.523342 C\n0.963074 0.138926 0.690840 C\n0.036926 0.638926 0.809160 C\n0.036926 0.861074 0.309160 C\n0.963074 0.361074 0.190840 C\n0.013721 0.368744 0.620271 C\n0.986279 0.868744 0.879729 C\n0.986279 0.631256 0.379729 C\n0.013721 0.131256 0.120271 C\n0.731034 0.334497 0.930910 S\n0.268966 0.834497 0.569090 S\n0.268966 0.665503 0.069090 S\n0.731034 0.165503 0.430910 S\n0.304875 0.169529 0.794545 S\n0.695125 0.669529 0.705455 S\n0.695125 0.830471 0.205455 S\n0.304875 0.330471 0.294545 S\n0.635748 0.651002 0.953471 N\n0.364252 0.151002 0.546529 N\n0.364252 0.348998 0.046529 N\n0.635748 0.848998 0.453471 N\n0.073660 0.271224 0.681317 N\n0.926340 0.771224 0.818683 N\n0.926340 0.728776 0.318683 N\n0.073660 0.228776 0.181317 N\n0.543125 0.553513 0.847519 O\n0.456875 0.053513 0.652481 O\n0.456875 0.446487 0.152481 O\n0.543125 0.946487 0.347519 O\n0.324785 0.409629 0.712044 O\n0.675215 0.909629 0.787956 O\n0.675215 0.590371 0.287956 O\n0.324785 0.090371 0.212044 O\n",
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"formula_full": "Sn4 H48 C24 S8 N8 O8",
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"spacegroup": 14
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{
"id": "mp-721039",
"created_at": "2022-09-04T14:40:07.629246Z",
"structure_string": "Na2 Ca6 Mg7 Fe1 Si16 O48\n1.0\n9.017226 9.818656 0.000000\n-9.017226 9.818656 0.000000\n0.000000 1.380012 5.147372\nNa Ca Mg Fe Si O\n2 6 7 1 16 48\ndirect\n0.849843 0.150157 0.000000 Na\n0.147639 0.852361 0.500000 Na\n0.349078 0.650922 0.000000 Ca\n0.850883 0.649373 0.499919 Ca\n0.350627 0.149117 0.500081 Ca\n0.150435 0.351058 0.996666 Ca\n0.648942 0.849565 0.003334 Ca\n0.651272 0.348728 0.500000 Ca\n0.046651 0.953349 0.000000 Mg\n0.546696 0.954361 0.500648 Mg\n0.045639 0.453304 0.499352 Mg\n0.546466 0.453534 0.000000 Mg\n0.454111 0.545889 0.500000 Mg\n0.454715 0.045591 0.000945 Mg\n0.954409 0.545285 0.999055 Mg\n0.950463 0.049537 0.500000 Fe\n0.096978 0.688392 0.195484 Si\n0.311608 0.903022 0.804516 Si\n0.096066 0.189986 0.693637 Si\n0.597023 0.689189 0.694866 Si\n0.310811 0.402977 0.305134 Si\n0.810014 0.903934 0.306363 Si\n0.598731 0.188681 0.195000 Si\n0.188884 0.598084 0.693011 Si\n0.811319 0.401269 0.805000 Si\n0.401916 0.811116 0.306989 Si\n0.187633 0.097621 0.196470 Si\n0.689977 0.595786 0.194963 Si\n0.404214 0.310023 0.805037 Si\n0.902379 0.812367 0.803530 Si\n0.690593 0.096885 0.696543 Si\n0.903115 0.309407 0.303457 Si\n0.320217 0.831281 0.093965 O\n0.053148 0.804869 0.193597 O\n0.013349 0.600744 0.277601 O\n0.317846 0.332802 0.600350 O\n0.815409 0.832067 0.600465 O\n0.399256 0.986651 0.722399 O\n0.055709 0.305889 0.707686 O\n0.558348 0.805840 0.705808 O\n0.195131 0.946852 0.806403 O\n0.015820 0.099236 0.767772 O\n0.513580 0.601812 0.777443 O\n0.168719 0.679783 0.906035 O\n0.818591 0.332169 0.098833 O\n0.398188 0.486420 0.222557 O\n0.900764 0.984180 0.232228 O\n0.557771 0.305495 0.203586 O\n0.333618 0.817843 0.601362 O\n0.305626 0.557006 0.703493 O\n0.194160 0.441652 0.294192 O\n0.694111 0.944291 0.292314 O\n0.514128 0.101892 0.277078 O\n0.667198 0.682154 0.399650 O\n0.167933 0.184591 0.399535 O\n0.101591 0.514061 0.775502 O\n0.898108 0.485872 0.722922 O\n0.334152 0.316808 0.100136 O\n0.832108 0.818527 0.099404 O\n0.485939 0.898409 0.224498 O\n0.304009 0.056608 0.206901 O\n0.806534 0.556676 0.206475 O\n0.694505 0.442229 0.796414 O\n0.667831 0.181409 0.901167 O\n0.442994 0.694374 0.296507 O\n0.095081 0.019527 0.279041 O\n0.601995 0.513098 0.277834 O\n0.182157 0.666382 0.398638 O\n0.831613 0.319324 0.592338 O\n0.486902 0.398005 0.722166 O\n0.980473 0.904919 0.720959 O\n0.807972 0.054672 0.696948 O\n0.443324 0.193466 0.793525 O\n0.943392 0.695991 0.793099 O\n0.603788 0.012475 0.779102 O\n0.181473 0.167892 0.900596 O\n0.683192 0.665848 0.899864 O\n0.987525 0.396212 0.220898 O\n0.945328 0.192028 0.303052 O\n0.680676 0.168387 0.407662 O\n",
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{
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"structure_string": "Sr2 Ce1 Pr1 Cu3 Pb2 O10\n1.0\n-3.874119 0.000000 0.000000\n-0.001385 -3.902929 0.000000\n1.855265 1.638488 18.796144\nSr Ce Pr Cu Pb O\n2 1 1 3 2 10\ndirect\n0.121794 0.130151 0.236388 Sr\n0.878644 0.869514 0.764619 Sr\n0.784642 0.782593 0.570686 Ce\n0.215114 0.216802 0.429471 Pr\n0.666090 0.668387 0.330622 Cu\n0.332925 0.331245 0.666952 Cu\n0.999555 0.999105 0.999180 Cu\n0.554082 0.546585 0.093746 Pb\n0.446031 0.453401 0.905739 Pb\n0.171409 0.674949 0.341891 O\n0.327613 0.827140 0.655844 O\n0.827500 0.326954 0.655379 O\n0.671286 0.172223 0.340839 O\n0.252704 0.749864 0.505895 O\n0.752280 0.252041 0.506397 O\n0.608508 0.619125 0.209072 O\n0.390651 0.380155 0.789059 O\n0.063008 0.146944 0.095651 O\n0.936165 0.852823 0.902570 O\n",
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{
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"structure_string": "Cr2 P6 H36 C12 S12 O12\n1.0\n5.668188 7.254374 0.000000\n-5.668188 7.254374 0.000000\n0.000000 1.779427 13.112405\nCr P H C S O\n2 6 36 12 12 12\ndirect\n0.660595 0.339405 0.750000 Cr\n0.339405 0.660595 0.250000 Cr\n0.930865 0.069135 0.750000 P\n0.069135 0.930865 0.250000 P\n0.707197 0.642717 0.650639 P\n0.357283 0.292803 0.849361 P\n0.292803 0.357283 0.349361 P\n0.642717 0.707197 0.150639 P\n0.851336 0.990364 0.963513 H\n0.009636 0.148664 0.536487 H\n0.148664 0.009636 0.036487 H\n0.990364 0.851336 0.463513 H\n0.765675 0.887840 0.887773 H\n0.112160 0.234325 0.612227 H\n0.234325 0.112160 0.112227 H\n0.887840 0.765675 0.387773 H\n0.924278 0.792857 0.956321 H\n0.207143 0.075722 0.543679 H\n0.075722 0.207143 0.043679 H\n0.792857 0.924278 0.456321 H\n0.978896 0.592797 0.756671 H\n0.407203 0.021104 0.743329 H\n0.021104 0.407203 0.243329 H\n0.592797 0.978896 0.256671 H\n0.030732 0.519703 0.633667 H\n0.480297 0.969268 0.866333 H\n0.969268 0.480297 0.366333 H\n0.519703 0.030732 0.133667 H\n0.075266 0.691634 0.657682 H\n0.308366 0.924734 0.842318 H\n0.924734 0.308366 0.342318 H\n0.691634 0.075266 0.157682 H\n0.399660 0.887775 0.536963 H\n0.112225 0.600340 0.963037 H\n0.600340 0.112225 0.463037 H\n0.887775 0.399660 0.036963 H\n0.451977 0.688624 0.529042 H\n0.311376 0.548023 0.970958 H\n0.548023 0.311376 0.470958 H\n0.688624 0.451976 0.029042 H\n0.385099 0.763725 0.650157 H\n0.236275 0.614901 0.849843 H\n0.614901 0.236275 0.349843 H\n0.763725 0.385099 0.150157 H\n0.871316 0.898030 0.914043 C\n0.101970 0.128684 0.585957 C\n0.128684 0.101970 0.085957 C\n0.898030 0.871316 0.414043 C\n0.993194 0.621610 0.674201 C\n0.378390 0.006806 0.825799 C\n0.006806 0.378390 0.325799 C\n0.621610 0.993194 0.174201 C\n0.449727 0.779580 0.576896 C\n0.220420 0.550273 0.923104 C\n0.550273 0.220420 0.423104 C\n0.779580 0.449727 0.076896 C\n0.738064 0.089388 0.686326 S\n0.910612 0.261936 0.813674 S\n0.261936 0.910612 0.313674 S\n0.089388 0.738064 0.186326 S\n0.735617 0.452723 0.581975 S\n0.547277 0.264383 0.918025 S\n0.264383 0.547277 0.418025 S\n0.452723 0.735617 0.081975 S\n0.633193 0.598489 0.796006 S\n0.401511 0.366807 0.703994 S\n0.366807 0.401511 0.203994 S\n0.598489 0.633193 0.296006 S\n0.975713 0.921746 0.827173 O\n0.078254 0.024287 0.672827 O\n0.024287 0.078254 0.172827 O\n0.921746 0.975713 0.327173 O\n0.853142 0.711132 0.637827 O\n0.288868 0.146858 0.862173 O\n0.146858 0.288868 0.362173 O\n0.711132 0.853142 0.137827 O\n0.601393 0.785619 0.593334 O\n0.214381 0.398607 0.906666 O\n0.398607 0.214381 0.406666 O\n0.785619 0.601393 0.093334 O\n",
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{
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"id": "mp-1196037",
"created_at": "2022-09-04T14:40:14.499367Z",
"structure_string": "Zn1 H20 Pd1 C4 N4 O12\n1.0\n7.295736 0.000000 0.000000\n0.000000 7.617635 0.000000\n-3.647868 -3.808817 7.547841\nZn H Pd C N O\n1 20 1 4 4 12\ndirect\n0.000000 0.500000 0.000000 Zn\n0.709394 0.364165 0.178972 H\n0.469578 0.814808 0.178972 H\n0.530422 0.635835 0.821028 H\n0.290606 0.185192 0.821028 H\n0.664958 0.297966 0.313930 H\n0.648972 0.015964 0.313930 H\n0.351028 0.702034 0.686070 H\n0.335042 0.984036 0.686070 H\n0.485061 0.369061 0.183021 H\n0.697960 0.813960 0.183021 H\n0.302040 0.630939 0.816979 H\n0.514939 0.186040 0.816979 H\n0.944934 0.090061 0.892205 H\n0.947271 0.802144 0.892205 H\n0.052729 0.909939 0.107795 H\n0.055066 0.197856 0.107795 H\n0.702658 0.811550 0.622170 H\n0.919512 0.810620 0.622170 H\n0.080488 0.188450 0.377830 H\n0.297343 0.189380 0.377830 H\n0.500000 0.000000 0.000000 Pd\n0.710136 0.317088 0.636140 C\n0.926004 0.319052 0.636140 C\n0.073996 0.682912 0.363860 C\n0.289864 0.680948 0.363860 C\n0.600399 0.291098 0.189534 N\n0.589136 0.898436 0.189534 N\n0.410864 0.708902 0.810466 N\n0.399601 0.101564 0.810466 N\n0.706421 0.391205 0.787634 O\n0.081213 0.396429 0.787634 O\n0.918787 0.608795 0.212366 O\n0.293579 0.603571 0.212366 O\n0.558963 0.243286 0.487783 O\n0.928820 0.244497 0.487783 O\n0.071180 0.756714 0.512217 O\n0.441037 0.755503 0.512217 O\n0.000000 0.218383 0.000000 O\n0.000000 0.781617 0.000000 O\n0.851176 0.851176 0.702352 O\n0.148824 0.148824 0.297648 O\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Zn",
"H",
"Pd",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pd-Zn",
"density": 1.9319753441926244,
"density_atomic": 0.10012378927559516,
"volume": 419.48072784573844,
"volume_molar": 6.014695212367353,
"formula_full": "Zn1 H20 Pd1 C4 N4 O12",
"formula_reduced": "ZnH20PdC4(NO3)4",
"formula_anonymous": "ABC4D4E12F20",
"energy": -248.93219262,
"energy_per_atom": -5.926956967142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.24419262,
"band_gap": 3.0881,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030235,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.102000Z",
"spacegroup": 23
},
{
"id": "mp-1236109",
"created_at": "2022-09-04T14:40:09.447051Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-3.999016 4.251523 0.065076\n-4.269779 -4.530507 -0.166377\n-1.890010 2.373053 8.524252\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.374440 0.962305 0.225830 Sr\n0.914515 0.443896 0.185564 Sr\n0.069309 0.608070 0.777605 Sr\n0.626477 0.021316 0.807896 Sr\n0.124825 0.205975 0.857009 Li\n0.501837 0.494272 0.996352 Mn\n0.982758 0.942559 0.067697 Mn\n0.476385 0.281155 0.518551 Cu\n0.545904 0.719933 0.479239 Cu\n0.982556 0.276891 0.498153 Cu\n0.183534 0.016639 0.615585 S\n0.655902 0.516223 0.653803 S\n0.342493 0.479767 0.338043 S\n0.802961 0.005965 0.357868 S\n0.260885 0.182802 0.015230 O\n0.720945 0.801941 0.992534 O\n0.815756 0.317397 0.947086 O\n0.212266 0.691643 0.015955 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Sr",
"Li",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.5878448480391825,
"density_atomic": 0.058494463702181615,
"volume": 307.72142970051146,
"volume_molar": 10.29523202513847,
"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -107.43788932,
"energy_per_atom": -5.968771628888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.34188932,
"band_gap": 1.0064000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0008289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.177000Z",
"spacegroup": 1
}
]
}