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{
"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,
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"energy_uncorrected": -913.1271155,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 3.7444701,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.006000Z",
"spacegroup": 33
},
{
"id": "mp-1199420",
"created_at": "2022-09-04T14:46:39.033313Z",
"structure_string": "Co2 P4 H72 C24 Br4 N12 O4\n1.0\n0.000000 -8.651164 0.000000\n-12.478118 -4.325582 0.000000\n-2.180950 -4.325582 -13.108680\nCo P H C Br N O\n2 4 72 24 4 12 4\ndirect\n0.324591 0.750000 0.250000 Co\n0.675409 0.250000 0.750000 Co\n0.459048 0.746214 0.453864 P\n0.659126 0.753786 0.046136 P\n0.540952 0.253786 0.546136 P\n0.340874 0.246214 0.953864 P\n0.617298 0.975017 0.326306 H\n0.918620 0.524983 0.173694 H\n0.382702 0.024983 0.673694 H\n0.081380 0.475017 0.826306 H\n0.677833 0.841224 0.299209 H\n0.818266 0.658776 0.200791 H\n0.322167 0.158776 0.700791 H\n0.181734 0.341224 0.799209 H\n0.492409 0.936602 0.267443 H\n0.696454 0.563398 0.232557 H\n0.507591 0.063398 0.732557 H\n0.303546 0.436602 0.767443 H\n0.225177 0.982395 0.417088 H\n0.624659 0.517605 0.082912 H\n0.774823 0.017605 0.582912 H\n0.375341 0.482395 0.917088 H\n0.260604 0.940721 0.542286 H\n0.743611 0.559279 0.957714 H\n0.739396 0.059279 0.457714 H\n0.256389 0.440721 0.042286 H\n0.362492 0.034378 0.452622 H\n0.849492 0.465622 0.047378 H\n0.637508 0.965622 0.547378 H\n0.150508 0.534378 0.952622 H\n0.708876 0.510795 0.538466 H\n0.758137 0.989205 0.961534 H\n0.291124 0.489205 0.461534 H\n0.241863 0.010795 0.038466 H\n0.617394 0.534057 0.433598 H\n0.585048 0.965943 0.066402 H\n0.382606 0.465943 0.566402 H\n0.414952 0.034057 0.933598 H\n0.831564 0.535245 0.410535 H\n0.777344 0.964755 0.089465 H\n0.168436 0.464755 0.589465 H\n0.222656 0.035245 0.910535 H\n0.897813 0.683469 0.441291 H\n0.022572 0.816531 0.058709 H\n0.102187 0.316531 0.558709 H\n0.977428 0.183469 0.941291 H\n0.735615 0.798118 0.484595 H\n0.018329 0.701882 0.015405 H\n0.264385 0.201882 0.515405 H\n0.981671 0.298118 0.984595 H\n0.778133 0.672605 0.571006 H\n0.021744 0.827395 0.928994 H\n0.221867 0.327395 0.428994 H\n0.978256 0.172605 0.071006 H\n0.314583 0.665723 0.720326 H\n0.700632 0.834277 0.779674 H\n0.685417 0.334277 0.279674 H\n0.299368 0.165723 0.220326 H\n0.499864 0.706409 0.651152 H\n0.857425 0.793591 0.848848 H\n0.500136 0.293591 0.348848 H\n0.142575 0.206409 0.151152 H\n0.305308 0.806861 0.688496 H\n0.800664 0.693139 0.811504 H\n0.694692 0.193139 0.311504 H\n0.199336 0.306861 0.188496 H\n0.067767 0.827975 0.599748 H\n0.495489 0.672025 0.900252 H\n0.932233 0.172025 0.400252 H\n0.504511 0.327975 0.099748 H\n0.121512 0.744746 0.504782 H\n0.371040 0.755254 0.995218 H\n0.878488 0.255254 0.495218 H\n0.628960 0.244746 0.004782 H\n0.098438 0.684691 0.636161 H\n0.419290 0.815309 0.863839 H\n0.901562 0.315309 0.363839 H\n0.580710 0.184691 0.136161 H\n0.568983 0.908548 0.323916 C\n0.801447 0.591452 0.176084 C\n0.431017 0.091452 0.676084 C\n0.198553 0.408548 0.823916 C\n0.320293 0.961832 0.461364 C\n0.743489 0.538168 0.038636 C\n0.679707 0.038168 0.538636 C\n0.256511 0.461832 0.961364 C\n0.704156 0.557092 0.461510 C\n0.722758 0.942908 0.038490 C\n0.295844 0.442908 0.538490 C\n0.277242 0.057092 0.961510 C\n0.771179 0.709666 0.491780 C\n0.972625 0.790334 0.008220 C\n0.228821 0.290334 0.508220 C\n0.027375 0.209666 0.991780 C\n0.363102 0.727996 0.660915 C\n0.752013 0.772004 0.839085 C\n0.636898 0.272004 0.339085 C\n0.247987 0.227996 0.160915 C\n0.143123 0.748477 0.576812 C\n0.468412 0.751523 0.923188 C\n0.856877 0.251523 0.423188 C\n0.531588 0.248477 0.076812 C\n0.261726 0.591427 0.231101 Br\n0.084254 0.908573 0.268899 Br\n0.738274 0.408573 0.768899 Br\n0.915746 0.091427 0.731101 Br\n0.468741 0.874531 0.425667 N\n0.768939 0.625469 0.074333 N\n0.531259 0.125469 0.574333 N\n0.231061 0.374531 0.925667 N\n0.652123 0.674451 0.461757 N\n0.788331 0.825549 0.038243 N\n0.347877 0.325549 0.538243 N\n0.211669 0.174451 0.961757 N\n0.322835 0.730456 0.566423 N\n0.619714 0.769544 0.933577 N\n0.677165 0.269544 0.433577 N\n0.380286 0.230456 0.066423 N\n0.406564 0.708763 0.377734 O\n0.493061 0.791237 0.122266 O\n0.593436 0.291237 0.622266 O\n0.506939 0.208763 0.877734 O\n",
"nsites": 122,
"nelements": 7,
"elements": [
"Co",
"P",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Co-H-N-O-P",
"density": 1.3545004299667363,
"density_atomic": 0.08621388890304275,
"volume": 1415.085220633102,
"volume_molar": 6.985116709875571,
"formula_full": "Co2 P4 H72 C24 Br4 N12 O4",
"formula_reduced": "CoP2H36C12Br2(N3O)2",
"formula_anonymous": "AB2C2D2E6F12G36",
"energy": -670.17860451,
"energy_per_atom": -5.493267250081967,
"energy_above_hull": null,
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"energy_uncorrected": -657.68660451,
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"updated_at": "2021-11-28T01:37:42.234000Z",
"spacegroup": 15
},
{
"id": "mp-1182654",
"created_at": "2022-09-04T14:47:10.635066Z",
"structure_string": "Ca2 Mn2 Al8 Si2 P6 H10 O40\n1.0\n6.337300 10.129565 0.000000\n-6.337300 10.129565 0.000000\n0.000000 1.853288 6.788464\nCa Mn Al Si P H O\n2 2 8 2 6 10 40\ndirect\n0.730353 0.269647 0.000000 Ca\n0.269647 0.730353 0.000000 Ca\n0.240488 0.240488 0.170712 Mn\n0.759512 0.759512 0.829288 Mn\n0.793891 0.585345 0.476486 Al\n0.585345 0.793891 0.476486 Al\n0.206109 0.414655 0.523514 Al\n0.414655 0.206109 0.523514 Al\n0.983123 0.192205 0.241142 Al\n0.192205 0.983123 0.241142 Al\n0.016877 0.807795 0.758858 Al\n0.807795 0.016877 0.758858 Al\n0.046441 0.046441 0.688368 Si\n0.953559 0.953559 0.311632 Si\n0.534693 0.534693 0.606946 P\n0.465307 0.465307 0.393054 P\n0.936173 0.451676 0.793182 P\n0.451676 0.936173 0.793182 P\n0.063827 0.548324 0.206818 P\n0.548324 0.063827 0.206818 P\n0.810583 0.810583 0.099003 H\n0.189417 0.189417 0.900997 H\n0.891204 0.891204 0.240678 H\n0.108796 0.108796 0.759322 H\n0.064340 0.271788 0.262526 H\n0.271788 0.064340 0.262526 H\n0.935660 0.728212 0.737474 H\n0.728212 0.935660 0.737474 H\n0.104721 0.104721 0.083322 H\n0.895279 0.895279 0.916678 H\n0.378803 0.378803 0.533608 O\n0.621197 0.621197 0.466392 O\n0.581974 0.581974 0.988606 O\n0.418026 0.418026 0.011394 O\n0.112020 0.893079 0.760964 O\n0.893079 0.112020 0.760964 O\n0.887980 0.106921 0.239036 O\n0.106921 0.887980 0.239036 O\n0.070347 0.427856 0.693472 O\n0.427856 0.070347 0.693472 O\n0.929653 0.572144 0.306528 O\n0.572144 0.929653 0.306528 O\n0.868252 0.563736 0.898694 O\n0.563736 0.868252 0.898694 O\n0.131748 0.436264 0.101306 O\n0.436264 0.131748 0.101306 O\n0.857748 0.449384 0.645489 O\n0.449384 0.857748 0.645489 O\n0.142252 0.550616 0.354511 O\n0.550616 0.142252 0.354511 O\n0.070216 0.070216 0.443421 O\n0.929784 0.929784 0.556579 O\n0.628186 0.420020 0.714660 O\n0.420020 0.628186 0.714660 O\n0.371814 0.579980 0.285340 O\n0.579980 0.371814 0.285340 O\n0.954002 0.321232 0.943324 O\n0.321232 0.954002 0.943324 O\n0.045998 0.678768 0.056676 O\n0.678768 0.045998 0.056676 O\n0.269057 0.269057 0.428424 O\n0.730943 0.730943 0.571576 O\n0.763286 0.763286 0.090358 O\n0.236714 0.236714 0.909642 O\n0.660320 0.142954 0.874707 O\n0.142954 0.660320 0.874707 O\n0.339680 0.857046 0.125293 O\n0.857046 0.339680 0.125293 O\n0.370947 0.370947 0.930570 O\n0.629053 0.629053 0.069430 O\n",
"nsites": 70,
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"elements": [
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"Mn",
"Al",
"Si",
"P",
"H",
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],
"chemical_system": "Al-Ca-H-Mn-O-P-Si",
"density": 2.4729287920563325,
"density_atomic": 0.08031588754094657,
"volume": 871.5585688362427,
"volume_molar": 7.4980691173085745,
"formula_full": "Ca2 Mn2 Al8 Si2 P6 H10 O40",
"formula_reduced": "CaMnAl4SiP3(HO4)5",
"formula_anonymous": "ABCD3E4F5G20",
"energy": -466.44421346,
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"energy_uncorrected": -435.62821346,
"band_gap": 0.7267000000000001,
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"updated_at": "2021-11-28T01:37:54.947000Z",
"spacegroup": 12
},
{
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H\n0.671727 0.993789 0.953727 H\n0.754758 0.940878 0.530261 H\n0.745242 0.559122 0.030261 H\n0.245242 0.440878 0.469739 H\n0.254758 0.059122 0.969739 H\n0.245242 0.059122 0.469739 H\n0.254758 0.440878 0.969739 H\n0.754758 0.559122 0.530261 H\n0.745242 0.940878 0.030261 H\n0.341152 0.874231 0.689063 H\n0.158848 0.625769 0.189063 H\n0.658848 0.374231 0.310937 H\n0.841152 0.125769 0.810937 H\n0.658848 0.125769 0.310937 H\n0.841152 0.374231 0.810937 H\n0.341152 0.625769 0.689063 H\n0.158848 0.874231 0.189063 H\n0.517205 0.827494 0.700592 H\n0.982795 0.672506 0.200592 H\n0.482795 0.327494 0.299408 H\n0.017205 0.172506 0.799408 H\n0.482795 0.172506 0.299408 H\n0.017205 0.327494 0.799408 H\n0.517205 0.672506 0.700592 H\n0.982795 0.827494 0.200592 H\n0.333529 0.007179 0.654654 H\n0.166471 0.492821 0.154654 H\n0.666471 0.507179 0.345346 H\n0.833529 0.992821 0.845346 H\n0.666471 0.992821 0.345346 H\n0.833529 0.507179 0.845346 H\n0.333529 0.492821 0.654654 H\n0.166471 0.007179 0.154654 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Cl\n0.713714 0.846880 0.867739 Cl\n0.786286 0.846880 0.367739 Cl\n0.713714 0.653120 0.867739 Cl\n0.213714 0.346880 0.632261 Cl\n0.286286 0.153120 0.132261 Cl\n0.481646 0.151030 0.502337 Cl\n0.018354 0.348970 0.002337 Cl\n0.518354 0.651030 0.497663 Cl\n0.981646 0.848970 0.997663 Cl\n0.518354 0.848970 0.497663 Cl\n0.981646 0.651030 0.997663 Cl\n0.481646 0.348970 0.502337 Cl\n0.018354 0.151030 0.002337 Cl\n0.159868 0.250000 0.465508 Cl\n0.340132 0.250000 0.965508 Cl\n0.840132 0.750000 0.534492 Cl\n0.659868 0.750000 0.034492 Cl\n0.611201 0.083754 0.845684 Cl\n0.888799 0.416246 0.345684 Cl\n0.388799 0.583754 0.154316 Cl\n0.111201 0.916246 0.654316 Cl\n0.388799 0.916246 0.154316 Cl\n0.111201 0.583754 0.654316 Cl\n0.611201 0.416246 0.845684 Cl\n0.888799 0.083754 0.345684 Cl\n0.832724 0.250000 0.654145 Cl\n0.667276 0.250000 0.154145 Cl\n0.167276 0.750000 0.345855 Cl\n0.332724 0.750000 0.845855 Cl\n0.502461 0.250000 0.645298 O\n0.997539 0.250000 0.145298 O\n0.497539 0.750000 0.354702 O\n0.002461 0.750000 0.854702 O\n0.472237 0.250000 0.788283 O\n0.027763 0.250000 0.288283 O\n0.527763 0.750000 0.211717 O\n0.972237 0.750000 0.711717 O\n0.148020 0.250000 0.794531 O\n0.351980 0.250000 0.294531 O\n0.851980 0.750000 0.205469 O\n0.648020 0.750000 0.705469 O\n",
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},
{
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"structure_string": "Ga1 Si6 Bi1 H54 C18 N4 Cl4\n1.0\n9.790007 0.000000 0.000000\n0.445033 10.186140 0.000000\n4.698334 3.812292 11.273994\nGa Si Bi H C N Cl\n1 6 1 54 18 4 4\ndirect\n0.991993 0.688859 0.218884 Ga\n0.559310 0.225115 0.870037 Si\n0.354104 0.559117 0.814587 Si\n0.651542 0.611630 0.850945 Si\n0.549809 0.087282 0.273945 Si\n0.279991 0.288899 0.468200 Si\n0.115626 0.076532 0.407418 Si\n0.370390 0.352830 0.121745 Bi\n0.393443 0.030374 0.041656 H\n0.448679 0.995755 0.906179 H\n0.306410 0.107250 0.939947 H\n0.830517 0.228708 0.831281 H\n0.754236 0.067971 0.841688 H\n0.730133 0.106064 0.972374 H\n0.488354 0.325029 0.693993 H\n0.633653 0.214774 0.668140 H\n0.671635 0.386234 0.662552 H\n0.253313 0.313189 0.869691 H\n0.132457 0.438432 0.832626 H\n0.144486 0.395109 0.973846 H\n0.489630 0.713471 0.606249 H\n0.319883 0.637497 0.624424 H\n0.476947 0.539734 0.608606 H\n0.270386 0.710336 0.945988 H\n0.148434 0.701253 0.875216 H\n0.314315 0.809786 0.794079 H\n0.843276 0.440772 0.841317 H\n0.920284 0.614967 0.771329 H\n0.847247 0.534730 0.696108 H\n0.655977 0.788626 0.661493 H\n0.752192 0.848856 0.732829 H\n0.557031 0.845562 0.785530 H\n0.542410 0.673859 0.038350 H\n0.737855 0.696408 0.978370 H\n0.651924 0.529008 0.058607 H\n0.428483 0.863623 0.297751 H\n0.624409 0.868068 0.237345 H\n0.527494 0.953920 0.145579 H\n0.709571 0.251346 0.075581 H\n0.811771 0.133549 0.145882 H\n0.746414 0.279180 0.193633 H\n0.584937 0.118704 0.448740 H\n0.656357 0.964842 0.418973 H\n0.463460 0.968689 0.491923 H\n0.554964 0.341747 0.363306 H\n0.473157 0.444349 0.455783 H\n0.457280 0.485496 0.316045 H\n0.161194 0.101577 0.662838 H\n0.262425 0.231798 0.674969 H\n0.356588 0.102919 0.615671 H\n0.098776 0.457395 0.418971 H\n0.164488 0.488410 0.521248 H\n0.026193 0.352081 0.570931 H\n0.074535 0.182465 0.217673 H\n0.996334 0.009591 0.291833 H\n0.187382 0.038744 0.209623 H\n0.242382 0.857001 0.443122 H\n0.048299 0.824994 0.503484 H\n0.138671 0.888340 0.578767 H\n0.942804 0.129038 0.588743 H\n0.851693 0.057405 0.519949 H\n0.917308 0.235730 0.457751 H\n0.412692 0.077815 0.947019 C\n0.734730 0.152009 0.881280 C\n0.590354 0.295733 0.708768 C\n0.209334 0.411214 0.879399 C\n0.417919 0.616543 0.648273 C\n0.265818 0.709200 0.861817 C\n0.831435 0.542422 0.783472 C\n0.651188 0.789682 0.748365 C\n0.642549 0.627937 0.995410 C\n0.529611 0.929130 0.234835 C\n0.719111 0.199257 0.161666 C\n0.563715 0.030619 0.423291 C\n0.458501 0.398760 0.392894 C\n0.264707 0.168743 0.618493 C\n0.126921 0.406195 0.496696 C\n0.094328 0.078553 0.267507 C\n0.139516 0.895147 0.491000 C\n0.941993 0.131836 0.502442 C\n0.500217 0.358811 0.937906 N\n0.498752 0.502452 0.871453 N\n0.398509 0.193489 0.271780 N\n0.269432 0.194497 0.372240 N\n0.844303 0.695089 0.395582 Cl\n0.951108 0.858998 0.080312 Cl\n0.955449 0.484493 0.200871 Cl\n0.226136 0.708330 0.199385 Cl\n",
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"formula_full": "Ni1 H24 C4 S4 N8 Cl2 O8",
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{
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"id": "mp-1202667",
"created_at": "2022-09-04T14:40:58.846634Z",
"structure_string": "Ni4 P8 H104 C32 S16 N8 O8\n1.0\n10.278453 0.000000 -1.801770\n0.000000 13.815360 0.000000\n-0.183528 0.000000 15.015934\nNi P H C S N O\n4 8 104 32 16 8 8\ndirect\n0.006747 0.290434 0.279462 Ni\n0.506747 0.209566 0.779462 Ni\n0.993253 0.709566 0.720538 Ni\n0.493253 0.790434 0.220538 Ni\n0.958553 0.087507 0.204134 P\n0.458553 0.412493 0.704134 P\n0.041447 0.912493 0.795866 P\n0.541447 0.587507 0.295866 P\n0.043178 0.502134 0.325224 P\n0.543178 0.997866 0.825224 P\n0.956822 0.497866 0.674776 P\n0.456822 0.002134 0.174776 P\n0.124654 0.045282 0.961629 H\n0.624654 0.454718 0.461629 H\n0.875346 0.954718 0.038371 H\n0.375346 0.545282 0.538371 H\n0.112915 0.103030 0.059659 H\n0.612915 0.396970 0.559659 H\n0.887085 0.896970 0.940341 H\n0.387085 0.603030 0.440341 H\n0.260023 0.089700 0.031589 H\n0.760023 0.410300 0.531589 H\n0.739977 0.910300 0.968411 H\n0.239977 0.589700 0.468411 H\n0.767509 0.621323 0.425749 H\n0.267509 0.878677 0.925749 H\n0.232491 0.378677 0.574251 H\n0.732491 0.121323 0.074251 H\n0.934273 0.613623 0.445196 H\n0.434273 0.886377 0.945196 H\n0.065727 0.386377 0.554804 H\n0.565727 0.113623 0.054804 H\n0.849100 0.623516 0.532466 H\n0.349100 0.876484 0.032466 H\n0.150900 0.376484 0.467534 H\n0.650900 0.123516 0.967534 H\n0.051195 0.932810 0.246389 H\n0.551195 0.567190 0.746389 H\n0.948805 0.067190 0.753611 H\n0.448805 0.432810 0.253611 H\n0.885003 0.943126 0.260059 H\n0.385003 0.556874 0.760059 H\n0.114997 0.056874 0.739941 H\n0.614997 0.443126 0.239941 H\n0.127699 0.020110 0.390918 H\n0.627699 0.479890 0.890918 H\n0.872301 0.979890 0.609082 H\n0.372301 0.520110 0.109082 H\n0.018876 0.928336 0.413472 H\n0.518876 0.571664 0.913472 H\n0.981124 0.071664 0.586528 H\n0.481124 0.428336 0.086528 H\n0.965032 0.050304 0.400622 H\n0.465032 0.449696 0.900622 H\n0.034968 0.949696 0.599378 H\n0.534968 0.550304 0.099378 H\n0.037569 0.212477 0.941288 H\n0.537569 0.287523 0.441288 H\n0.962431 0.787523 0.058712 H\n0.462431 0.712477 0.558712 H\n0.177838 0.189420 0.893001 H\n0.677838 0.310580 0.393001 H\n0.822162 0.810580 0.106999 H\n0.322162 0.689420 0.606999 H\n0.198168 0.347765 0.977143 H\n0.698168 0.152235 0.477143 H\n0.801832 0.652235 0.022857 H\n0.301832 0.847765 0.522857 H\n0.321360 0.265134 0.026678 H\n0.821360 0.234866 0.526678 H\n0.678640 0.734866 0.973322 H\n0.178640 0.765134 0.473322 H\n0.184627 0.286083 0.079359 H\n0.684627 0.213917 0.579359 H\n0.815373 0.713917 0.920641 H\n0.315373 0.786083 0.420641 H\n0.108469 0.618482 0.227526 H\n0.608469 0.881518 0.727526 H\n0.891531 0.381518 0.772474 H\n0.391531 0.118482 0.272474 H\n0.935899 0.619708 0.223120 H\n0.435899 0.880292 0.723120 H\n0.064101 0.380292 0.776880 H\n0.564101 0.119708 0.276880 H\n0.997933 0.561640 0.074274 H\n0.497933 0.938360 0.574274 H\n0.002067 0.438360 0.925726 H\n0.502067 0.061640 0.425726 H\n0.909928 0.472500 0.123714 H\n0.409928 0.027500 0.623714 H\n0.090072 0.527500 0.876286 H\n0.590072 0.972500 0.376286 H\n0.081836 0.462500 0.133599 H\n0.581836 0.037500 0.633599 H\n0.918164 0.537500 0.866401 H\n0.418164 0.962500 0.366401 H\n0.874165 0.773506 0.395156 H\n0.374165 0.726494 0.895156 H\n0.125835 0.226494 0.604844 H\n0.625835 0.273506 0.104844 H\n0.948961 0.774792 0.512184 H\n0.448961 0.725208 0.012184 H\n0.051039 0.225208 0.487816 H\n0.551039 0.274792 0.987816 H\n0.750602 0.879974 0.484656 H\n0.250602 0.620026 0.984656 H\n0.249398 0.120026 0.515344 H\n0.749398 0.379974 0.015344 H\n0.726151 0.780957 0.554955 H\n0.226151 0.719043 0.054955 H\n0.273849 0.219043 0.445045 H\n0.773849 0.280957 0.945045 H\n0.653661 0.780292 0.436904 H\n0.153661 0.719708 0.936904 H\n0.346339 0.219708 0.563096 H\n0.846339 0.280292 0.063096 H\n0.981408 0.978535 0.274177 C\n0.481408 0.521465 0.774177 C\n0.018592 0.021465 0.725823 C\n0.518592 0.478535 0.225823 C\n0.026028 0.995522 0.375608 C\n0.526028 0.504478 0.875608 C\n0.973972 0.004478 0.624392 C\n0.473972 0.495522 0.124392 C\n0.143007 0.198283 0.957158 C\n0.643007 0.301717 0.457158 C\n0.856993 0.801717 0.042842 C\n0.356993 0.698283 0.542842 C\n0.215938 0.279005 0.013767 C\n0.715938 0.220995 0.513767 C\n0.784062 0.720995 0.986233 C\n0.284062 0.779005 0.486233 C\n0.020663 0.572746 0.220561 C\n0.520663 0.927254 0.720561 C\n0.979337 0.427254 0.779439 C\n0.479337 0.072746 0.279439 C\n0.001299 0.513851 0.133141 C\n0.501299 0.986149 0.633141 C\n0.998701 0.486149 0.866859 C\n0.498701 0.013851 0.366859 C\n0.861166 0.753695 0.463692 C\n0.361166 0.746305 0.963692 C\n0.138834 0.246305 0.536308 C\n0.638834 0.253695 0.036308 C\n0.740102 0.801043 0.486645 C\n0.240102 0.698957 0.986645 C\n0.259898 0.198957 0.513355 C\n0.759898 0.301043 0.013355 C\n0.830626 0.177554 0.252001 S\n0.330626 0.322446 0.752001 S\n0.169374 0.822446 0.747999 S\n0.669374 0.677554 0.247999 S\n0.127576 0.168403 0.226096 S\n0.627576 0.331597 0.726096 S\n0.872424 0.831597 0.773904 S\n0.372424 0.668403 0.273904 S\n0.881003 0.416188 0.320849 S\n0.381003 0.083812 0.820849 S\n0.118997 0.583812 0.679151 S\n0.618997 0.916188 0.179151 S\n0.187566 0.401426 0.322666 S\n0.687566 0.098574 0.822666 S\n0.812434 0.598574 0.677334 S\n0.312434 0.901426 0.177334 S\n0.160987 0.102773 0.005175 N\n0.660987 0.397227 0.505175 N\n0.839013 0.897227 0.994825 N\n0.339013 0.602773 0.494825 N\n0.852827 0.645836 0.466452 N\n0.352827 0.854164 0.966452 N\n0.147173 0.354164 0.533548 N\n0.647173 0.145836 0.033548 N\n0.915874 0.057431 0.104475 O\n0.415874 0.442569 0.604475 O\n0.084126 0.942569 0.895525 O\n0.584126 0.557431 0.395525 O\n0.070518 0.571435 0.406294 O\n0.570518 0.928565 0.906294 O\n0.929482 0.428565 0.593706 O\n0.429482 0.071435 0.093706 O\n",
"nsites": 180,
"nelements": 7,
"elements": [
"Ni",
"P",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-P-S",
"density": 1.3461151324100342,
"density_atomic": 0.08459830653148935,
"volume": 2127.702165444648,
"volume_molar": 7.118512186480266,
"formula_full": "Ni4 P8 H104 C32 S16 N8 O8",
"formula_reduced": "NiP2H26C8S4(NO)2",
"formula_anonymous": "AB2C2D2E4F8G26",
"energy": -963.65231336,
"energy_per_atom": -5.353623963111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -937.05631336,
"band_gap": 1.8343000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.728000Z",
"spacegroup": 14
}
]
}