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{
"count": 146323,
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"results": [
{
"id": "mp-711343",
"created_at": "2022-09-04T14:39:23.468327Z",
"structure_string": "H16 Ru8 C64 S24 N8 Cl24 O24\n1.0\n10.597685 0.000000 0.000000\n0.000000 14.790547 0.000000\n0.000000 0.000000 28.500391\nH Ru C S N Cl O\n16 8 64 24 8 24 24\ndirect\n0.883848 0.217470 0.883406 H\n0.383848 0.782530 0.116594 H\n0.383848 0.717470 0.616594 H\n0.883848 0.282530 0.383406 H\n0.774115 0.152927 0.852309 H\n0.274115 0.847073 0.147691 H\n0.274115 0.652927 0.647691 H\n0.774115 0.347073 0.352309 H\n0.266077 0.075614 0.677468 H\n0.766077 0.924386 0.322532 H\n0.766077 0.575614 0.822532 H\n0.266077 0.424386 0.177468 H\n0.184376 0.147240 0.591724 H\n0.684376 0.852760 0.408276 H\n0.684376 0.647240 0.908276 H\n0.184376 0.352760 0.091724 H\n0.481194 0.106742 0.755927 Ru\n0.981194 0.893258 0.244073 Ru\n0.981194 0.606742 0.744073 Ru\n0.481194 0.393258 0.255927 Ru\n0.991695 0.215977 0.529867 Ru\n0.491695 0.784023 0.470133 Ru\n0.491695 0.715977 0.970133 Ru\n0.991695 0.284023 0.029867 Ru\n0.946490 0.096703 0.858955 C\n0.446490 0.903297 0.141045 C\n0.446490 0.596703 0.641045 C\n0.946490 0.403297 0.358955 C\n0.369946 0.115675 0.868717 C\n0.869946 0.884325 0.131283 C\n0.869946 0.615675 0.631283 C\n0.369946 0.384325 0.368717 C\n0.307614 0.179494 0.888873 C\n0.807614 0.820506 0.111127 C\n0.807614 0.679494 0.611127 C\n0.307614 0.320506 0.388873 C\n0.031512 0.034478 0.850757 C\n0.531512 0.965522 0.149243 C\n0.531512 0.534478 0.649243 C\n0.031512 0.465522 0.350757 C\n0.653527 0.835184 0.751554 C\n0.153527 0.164816 0.248446 C\n0.153527 0.335184 0.748446 C\n0.653527 0.664816 0.251554 C\n0.662831 0.915756 0.735542 C\n0.162831 0.084244 0.264458 C\n0.162831 0.415756 0.764458 C\n0.662831 0.584244 0.235542 C\n0.629712 0.299679 0.717568 C\n0.129712 0.700321 0.282432 C\n0.129712 0.799679 0.782432 C\n0.629712 0.200321 0.217568 C\n0.703094 0.307995 0.681743 C\n0.203094 0.692005 0.318257 C\n0.203094 0.807995 0.818257 C\n0.703094 0.192005 0.181743 C\n0.052525 0.050588 0.682292 C\n0.552525 0.949412 0.317708 C\n0.552525 0.550588 0.817708 C\n0.052525 0.449412 0.182292 C\n0.092565 0.073537 0.444799 C\n0.592565 0.926463 0.555201 C\n0.592565 0.573537 0.055201 C\n0.092565 0.426463 0.944799 C\n0.203019 0.051915 0.429605 C\n0.703019 0.948085 0.570395 C\n0.703019 0.551915 0.070395 C\n0.203019 0.448085 0.929605 C\n0.113432 0.979644 0.650464 C\n0.613432 0.020356 0.349536 C\n0.613432 0.479644 0.849536 C\n0.113432 0.520356 0.150464 C\n0.266277 0.424006 0.547127 C\n0.766277 0.575994 0.452873 C\n0.766277 0.924006 0.952873 C\n0.266277 0.075994 0.047127 C\n0.155766 0.418542 0.528513 C\n0.655766 0.581458 0.471487 C\n0.655766 0.918542 0.971487 C\n0.155766 0.081458 0.028513 C\n0.580053 0.201312 0.531488 C\n0.080053 0.798688 0.468512 C\n0.080053 0.701312 0.968512 C\n0.580053 0.298688 0.031488 C\n0.677588 0.252383 0.535805 C\n0.177588 0.747617 0.464195 C\n0.177588 0.752383 0.964195 C\n0.677588 0.247617 0.035805 C\n0.486438 0.092983 0.834935 S\n0.986438 0.907017 0.165065 S\n0.986438 0.592983 0.665065 S\n0.486438 0.407017 0.334935 S\n0.661028 0.022320 0.747920 S\n0.161028 0.977680 0.252080 S\n0.161028 0.522320 0.752080 S\n0.661028 0.477680 0.247920 S\n0.598309 0.234599 0.760803 S\n0.098309 0.765401 0.239197 S\n0.098309 0.734599 0.739197 S\n0.598309 0.265401 0.260803 S\n0.987890 0.146437 0.459295 S\n0.487890 0.853563 0.540705 S\n0.487890 0.646437 0.040705 S\n0.987890 0.353563 0.959295 S\n0.091473 0.340527 0.497430 S\n0.591473 0.659473 0.502570 S\n0.591473 0.840527 0.002570 S\n0.091473 0.159473 0.997430 S\n0.810914 0.284975 0.516273 S\n0.310914 0.715025 0.483727 S\n0.310914 0.784975 0.983727 S\n0.810914 0.215025 0.016273 S\n0.864242 0.159095 0.865135 N\n0.364242 0.840905 0.134865 N\n0.364242 0.659095 0.634865 N\n0.864242 0.340905 0.365135 N\n0.174996 0.046991 0.672260 N\n0.674996 0.953009 0.327740 N\n0.674996 0.546991 0.827740 N\n0.174996 0.453009 0.172260 N\n0.459296 0.115297 0.673050 Cl\n0.959296 0.884703 0.326950 Cl\n0.959296 0.615297 0.826950 Cl\n0.459296 0.384703 0.173050 Cl\n0.360675 0.973447 0.752438 Cl\n0.860675 0.026553 0.247562 Cl\n0.860675 0.473447 0.747562 Cl\n0.360675 0.526553 0.252438 Cl\n0.290233 0.187492 0.760993 Cl\n0.790233 0.812508 0.239007 Cl\n0.790233 0.687492 0.739007 Cl\n0.290233 0.312508 0.260993 Cl\n0.013330 0.275295 0.605439 Cl\n0.513330 0.724705 0.394561 Cl\n0.513330 0.775295 0.894561 Cl\n0.013330 0.224705 0.105439 Cl\n0.205416 0.142352 0.546889 Cl\n0.705416 0.857648 0.453111 Cl\n0.705416 0.642352 0.953111 Cl\n0.205416 0.357648 0.046889 Cl\n0.897703 0.088513 0.563814 Cl\n0.397703 0.911487 0.436186 Cl\n0.397703 0.588513 0.936186 Cl\n0.897703 0.411487 0.063814 Cl\n0.603433 0.065542 0.858686 O\n0.103433 0.934458 0.141314 O\n0.103433 0.565542 0.641314 O\n0.603433 0.434458 0.358686 O\n0.783646 0.060628 0.761004 O\n0.283646 0.939372 0.238996 O\n0.283646 0.560628 0.738996 O\n0.783646 0.439372 0.261004 O\n0.660015 0.256899 0.805578 O\n0.160015 0.743101 0.194422 O\n0.160015 0.756899 0.694422 O\n0.660015 0.243101 0.305578 O\n0.893595 0.169638 0.423292 O\n0.393595 0.830362 0.576708 O\n0.393595 0.669638 0.076708 O\n0.893595 0.330362 0.923292 O\n0.104330 0.347631 0.446433 O\n0.604330 0.652369 0.553567 O\n0.604330 0.847631 0.053567 O\n0.104330 0.152369 0.946433 O\n0.809583 0.362967 0.484710 O\n0.309583 0.637033 0.515290 O\n0.309583 0.862967 0.015290 O\n0.809583 0.137033 0.984710 O\n",
"nsites": 168,
"nelements": 7,
"elements": [
"H",
"Ru",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Ru-S",
"density": 1.3789819202968892,
"density_atomic": 0.03760652642172134,
"volume": 4467.309692898519,
"volume_molar": 16.013552255444793,
"formula_full": "H16 Ru8 C64 S24 N8 Cl24 O24",
"formula_reduced": "H2RuC8S3N(ClO)3",
"formula_anonymous": "ABC2D3E3F3G8",
"energy": -950.1031155,
"energy_per_atom": -5.655375687499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -913.1271155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.7444701,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.006000Z",
"spacegroup": 33
},
{
"id": "mp-728315",
"created_at": "2022-09-04T14:39:31.114176Z",
"structure_string": "Cu2 H18 C2 S2 N8 Cl6 O2\n1.0\n8.941072 0.000000 0.000000\n-3.678555 8.939317 0.000000\n-0.281745 -1.302017 7.386558\nCu H C S N Cl O\n2 18 2 2 8 6 2\ndirect\n0.885401 0.775371 0.908183 Cu\n0.114599 0.224629 0.091817 Cu\n0.966205 0.750717 0.362816 H\n0.033795 0.249283 0.637184 H\n0.679704 0.717547 0.529920 H\n0.320296 0.282453 0.470080 H\n0.728718 0.938969 0.493495 H\n0.271282 0.061031 0.506505 H\n0.366678 0.799309 0.495087 H\n0.633322 0.200691 0.504913 H\n0.253092 0.434251 0.917799 H\n0.746908 0.565749 0.082201 H\n0.383948 0.857086 0.092948 H\n0.616052 0.142914 0.907052 H\n0.468540 0.626047 0.754786 H\n0.531460 0.373953 0.245214 H\n0.335391 0.773367 0.405077 H\n0.664609 0.226633 0.594923 H\n0.121060 0.699310 0.402804 H\n0.878940 0.300690 0.597196 H\n0.154653 0.742152 0.794355 C\n0.845347 0.257848 0.205645 C\n0.087920 0.652989 0.039136 S\n0.912080 0.347011 0.960864 S\n0.815686 0.893538 0.726083 N\n0.184314 0.106462 0.273917 N\n0.738957 0.846402 0.579745 N\n0.261043 0.153598 0.420255 N\n0.199269 0.665669 0.931588 N\n0.800731 0.334331 0.068412 N\n0.129605 0.817009 0.675140 N\n0.870395 0.182991 0.324860 N\n0.504947 0.024853 0.800232 Cl\n0.495053 0.975147 0.199768 Cl\n0.728929 0.738810 0.068504 Cl\n0.271071 0.261190 0.931496 Cl\n0.511544 0.486522 0.708699 Cl\n0.488456 0.513478 0.291301 Cl\n0.017990 0.671589 0.320805 O\n0.982010 0.328411 0.679195 O\n",
"nsites": 40,
"nelements": 7,
"elements": [
"Cu",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O-S",
"density": 1.6598942156639933,
"density_atomic": 0.06775228530409894,
"volume": 590.3859894978339,
"volume_molar": 8.888468828719594,
"formula_full": "Cu2 H18 C2 S2 N8 Cl6 O2",
"formula_reduced": "CuH9CSN4Cl3O",
"formula_anonymous": "ABCDE3F4G9",
"energy": -171.27380502,
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"energy_uncorrected": -163.32780501999997,
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"updated_at": "2021-11-28T01:34:31.739000Z",
"spacegroup": 2
},
{
"id": "mp-18401",
"created_at": "2022-09-04T14:39:32.299626Z",
"structure_string": "Na1 Al6 Fe3 Si6 B3 O30 F1\n1.0\n5.229289 -8.011433 0.000000\n5.229289 8.011433 0.000000\n-7.044476 0.000000 6.473320\nNa Al Fe Si B O F\n1 6 3 6 3 30 1\ndirect\n0.781643 0.781643 0.781643 Na\n0.436270 0.095486 0.654254 Al\n0.654254 0.436270 0.095486 Al\n0.436270 0.654254 0.095486 Al\n0.654254 0.095486 0.436270 Al\n0.095486 0.654254 0.436270 Al\n0.095486 0.436270 0.654254 Al\n0.450933 0.245218 0.450933 Fe\n0.245218 0.450933 0.450933 Fe\n0.450933 0.450933 0.245218 Fe\n0.193995 0.003435 0.810731 Si\n0.810731 0.193995 0.003435 Si\n0.003435 0.193995 0.810731 Si\n0.193995 0.810731 0.003435 Si\n0.810731 0.003435 0.193995 Si\n0.003435 0.810731 0.193995 Si\n0.435091 0.435091 0.767659 B\n0.435091 0.767659 0.435091 B\n0.767659 0.435091 0.435091 B\n0.349175 0.829102 0.498822 O\n0.829102 0.498822 0.349175 O\n0.498822 0.349175 0.829102 O\n0.498822 0.829102 0.349175 O\n0.829102 0.349175 0.498822 O\n0.349175 0.498822 0.829102 O\n0.638748 0.211506 0.924735 O\n0.211506 0.924735 0.638748 O\n0.924735 0.638748 0.211506 O\n0.924735 0.211506 0.638748 O\n0.211506 0.638748 0.924735 O\n0.638748 0.924735 0.211506 O\n0.030976 0.414785 0.229923 O\n0.414785 0.229923 0.030976 O\n0.229923 0.030976 0.414785 O\n0.229923 0.414785 0.030976 O\n0.414785 0.030976 0.229923 O\n0.454326 0.454326 0.637620 O\n0.637620 0.454326 0.454326 O\n0.454326 0.637620 0.454326 O\n0.208111 0.608054 0.608054 O\n0.608054 0.208111 0.608054 O\n0.608054 0.608054 0.208111 O\n0.833565 0.833565 0.113294 O\n0.113294 0.833565 0.833565 O\n0.833565 0.113294 0.833565 O\n0.738535 0.012371 0.012371 O\n0.012371 0.738535 0.012371 O\n0.012371 0.012371 0.738535 O\n0.030976 0.229923 0.414785 O\n0.230282 0.230282 0.230282 F\n",
"nsites": 50,
"nelements": 7,
"elements": [
"Na",
"Al",
"Fe",
"Si",
"B",
"O",
"F"
],
"chemical_system": "Al-B-F-Fe-Na-O-Si",
"density": 3.2217765908750575,
"density_atomic": 0.09218496248459393,
"volume": 542.3878109008947,
"volume_molar": 6.5326714875069,
"formula_full": "Na1 Al6 Fe3 Si6 B3 O30 F1",
"formula_reduced": "NaAl6Fe3Si6B3O30F",
"formula_anonymous": "ABC3D3E6F6G30",
"energy": -402.31558381,
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"updated_at": "2021-11-28T01:34:39.113000Z",
"spacegroup": 160
},
{
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{
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{
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{
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{
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}
]
}