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{
"id": "mp-977569",
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"structure_string": "Na2 H12 C2 N4 Cl2 O4\n1.0\n2.566393 9.320962 0.000000\n-2.566393 9.320962 0.000000\n0.000000 2.180076 6.059433\nNa H C N Cl O\n2 12 2 4 2 4\ndirect\n0.305926 0.690140 0.739886 Na\n0.309860 0.694074 0.260114 Na\n0.789325 0.124263 0.540662 H\n0.701028 0.210982 0.050918 H\n0.641694 0.025746 0.901114 H\n0.082121 0.556953 0.450890 H\n0.636857 0.891082 0.343578 H\n0.967188 0.543649 0.107029 H\n0.456351 0.032812 0.892971 H\n0.108918 0.363143 0.656422 H\n0.443047 0.917879 0.549110 H\n0.974254 0.358306 0.098886 H\n0.789018 0.298972 0.949082 H\n0.875737 0.210675 0.459338 H\n0.365173 0.310222 0.666729 C\n0.689778 0.634827 0.333271 C\n0.493125 0.111380 0.835895 N\n0.162025 0.425841 0.591797 N\n0.574159 0.837975 0.408203 N\n0.888620 0.506875 0.164105 N\n0.960797 0.803116 0.113220 Cl\n0.196884 0.039203 0.886780 Cl\n0.624680 0.375320 0.000000 O\n0.957594 0.042406 0.500000 O\n0.431501 0.388557 0.582239 O\n0.611443 0.568499 0.417761 O\n",
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{
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"formula_full": "Fe2 P2 H10 N2 O8 F2",
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{
"id": "mp-505716",
"created_at": "2022-09-04T14:42:08.292091Z",
"structure_string": "Pu2 H36 C6 S6 O36 F18\n1.0\n7.035502 -12.185847 0.000000\n7.035502 12.185847 0.000000\n0.000000 0.000000 7.385382\nPu H C S O F\n2 36 6 6 36 18\ndirect\n0.333333 0.666667 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n0.097991 0.455195 0.642487 H\n0.642796 0.097991 0.142487 H\n0.455195 0.357204 0.142487 H\n0.544805 0.642796 0.642487 H\n0.357204 0.902009 0.642487 H\n0.902009 0.544805 0.142487 H\n0.902009 0.544805 0.357513 H\n0.357204 0.902009 0.857513 H\n0.544805 0.642796 0.857513 H\n0.455195 0.357204 0.357513 H\n0.642796 0.097991 0.357513 H\n0.097991 0.455195 0.857513 H\n0.275577 0.506463 0.421335 H\n0.769114 0.275577 0.921335 H\n0.506463 0.230886 0.921335 H\n0.493537 0.769114 0.421335 H\n0.230886 0.724423 0.421335 H\n0.724423 0.493537 0.921335 H\n0.724423 0.493537 0.578665 H\n0.230886 0.724423 0.078665 H\n0.493537 0.769114 0.078665 H\n0.506463 0.230886 0.578665 H\n0.769114 0.275577 0.578665 H\n0.275577 0.506463 0.078665 H\n0.362927 0.492864 0.535076 H\n0.870063 0.362927 0.035076 H\n0.492864 0.129937 0.035076 H\n0.507136 0.870063 0.535076 H\n0.129937 0.637073 0.535076 H\n0.637073 0.507136 0.035076 H\n0.637073 0.507136 0.464924 H\n0.129937 0.637073 0.964924 H\n0.507136 0.870063 0.964924 H\n0.492864 0.129937 0.464924 H\n0.870063 0.362927 0.464924 H\n0.362927 0.492864 0.964924 H\n0.005877 0.229127 0.250000 C\n0.776750 0.005877 0.750000 C\n0.229127 0.223250 0.750000 C\n0.770873 0.776750 0.250000 C\n0.223250 0.994123 0.250000 C\n0.994123 0.770873 0.750000 C\n0.058459 0.380363 0.250000 S\n0.678096 0.058459 0.750000 S\n0.380363 0.321904 0.750000 S\n0.619637 0.678096 0.250000 S\n0.321904 0.941541 0.250000 S\n0.941541 0.619637 0.750000 S\n0.142642 0.491325 0.750000 O\n0.651317 0.142642 0.250000 O\n0.491325 0.348683 0.250000 O\n0.508675 0.651317 0.750000 O\n0.348683 0.857358 0.750000 O\n0.857358 0.508675 0.250000 O\n0.336892 0.544510 0.507372 O\n0.792382 0.336892 0.007372 O\n0.544510 0.207618 0.007372 O\n0.455490 0.792382 0.507372 O\n0.207618 0.663108 0.507372 O\n0.663108 0.455490 0.007372 O\n0.663108 0.455490 0.492628 O\n0.207618 0.663108 0.992628 O\n0.455490 0.792382 0.992628 O\n0.544510 0.207618 0.492628 O\n0.792382 0.336892 0.492628 O\n0.336892 0.544510 0.992628 O\n0.014651 0.399374 0.417503 O\n0.615276 0.014651 0.917503 O\n0.399374 0.384724 0.917503 O\n0.600626 0.615276 0.417503 O\n0.384724 0.985349 0.417503 O\n0.985349 0.600626 0.917503 O\n0.985349 0.600626 0.582497 O\n0.384724 0.985349 0.082497 O\n0.600626 0.615276 0.082497 O\n0.399374 0.384724 0.582497 O\n0.615276 0.014651 0.582497 O\n0.014651 0.399374 0.082497 O\n0.178146 0.429190 0.250000 O\n0.748956 0.178146 0.750000 O\n0.429190 0.251044 0.750000 O\n0.570810 0.748956 0.250000 O\n0.251044 0.821854 0.250000 O\n0.821854 0.570810 0.750000 O\n0.041315 0.200271 0.398750 F\n0.841044 0.041315 0.898750 F\n0.200271 0.158956 0.898750 F\n0.799729 0.841044 0.398750 F\n0.158956 0.958685 0.398750 F\n0.958685 0.799729 0.898750 F\n0.958685 0.799729 0.601250 F\n0.158956 0.958685 0.101250 F\n0.799729 0.841044 0.101250 F\n0.200271 0.158956 0.601250 F\n0.841044 0.041315 0.601250 F\n0.041315 0.200271 0.101250 F\n0.894765 0.174625 0.250000 F\n0.720140 0.894765 0.750000 F\n0.174625 0.279860 0.750000 F\n0.825375 0.720140 0.250000 F\n0.279860 0.105235 0.250000 F\n0.105235 0.825375 0.750000 F\n",
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"formula_full": "Pu2 H36 C6 S6 O36 F18",
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"energy": -612.60710191,
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{
"id": "mp-1234587",
"created_at": "2022-09-04T14:42:07.711608Z",
"structure_string": "Mg1 V3 Co1 Sn2 P6 O24\n1.0\n9.173919 0.405671 0.433378\n4.206630 -7.364670 0.018948\n4.100082 -2.509629 -6.952308\nMg V Co Sn P O\n1 3 1 2 6 24\ndirect\n0.203950 0.253673 0.922002 Mg\n0.056034 0.658490 0.641331 V\n0.458238 0.846892 0.843518 V\n0.957229 0.358794 0.346451 V\n0.519567 0.155555 0.169081 Co\n0.920669 0.013012 0.024079 Sn\n0.554746 0.485220 0.464267 Sn\n0.255893 0.250641 0.543013 P\n0.254700 0.957993 0.256420 P\n0.239221 0.545657 0.967002 P\n0.769162 0.454753 0.029909 P\n0.742314 0.045508 0.740058 P\n0.746459 0.745889 0.468603 P\n0.103119 0.148133 0.239637 O\n0.071626 0.545761 0.125644 O\n0.088578 0.290141 0.509212 O\n0.283653 0.056695 0.709788 O\n0.405198 0.273284 0.366450 O\n0.222830 0.395492 0.632370 O\n0.306569 0.964551 0.050795 O\n0.195838 0.779999 0.400030 O\n0.633580 0.647193 0.985843 O\n0.190811 0.629174 0.774971 O\n0.728781 0.297490 0.025445 O\n0.580051 0.043160 0.732943 O\n0.401294 0.951483 0.301955 O\n0.323146 0.666591 0.959132 O\n0.776824 0.393942 0.235992 O\n0.354588 0.337816 0.980695 O\n0.768823 0.243139 0.591883 O\n0.719233 0.031277 0.941785 O\n0.766856 0.597815 0.396735 O\n0.589078 0.751339 0.631826 O\n0.737055 0.942947 0.301393 O\n0.911026 0.675825 0.528966 O\n0.952725 0.456494 0.899912 O\n0.903393 0.889439 0.690556 O\n",
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{
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"structure_string": "K2 Li2 Mn2 P6 H2 O20\n1.0\n7.367615 0.000000 0.000000\n2.210946 7.107101 0.000000\n2.825923 2.463057 8.804843\nK Li Mn P H O\n2 2 2 6 2 20\ndirect\n0.426028 0.549290 0.193367 K\n0.586218 0.437246 0.789769 K\n0.354804 0.767003 0.483643 Li\n0.998412 0.122984 0.510964 Li\n0.006020 0.491515 0.003602 Mn\n0.503509 0.035854 0.504695 Mn\n0.248572 0.103373 0.221818 P\n0.167795 0.304639 0.691197 P\n0.164718 0.880908 0.799788 P\n0.839768 0.119666 0.198210 P\n0.812237 0.700164 0.306617 P\n0.751784 0.883923 0.788431 P\n0.985583 0.517198 0.481633 H\n0.526204 0.992071 0.981335 H\n0.014847 0.083039 0.279142 O\n0.996443 0.628381 0.380946 O\n0.245427 0.314453 0.129526 O\n0.177128 0.082270 0.814768 O\n0.274001 0.052927 0.387449 O\n0.158228 0.436193 0.785434 O\n0.357420 0.293055 0.569729 O\n0.150526 0.730098 0.949568 O\n0.372464 0.948835 0.141220 O\n0.655613 0.187989 0.305888 O\n0.329384 0.824184 0.671224 O\n0.616997 0.037571 0.877682 O\n0.871362 0.253780 0.041102 O\n0.626450 0.736549 0.426688 O\n0.813304 0.573705 0.211892 O\n0.716206 0.939561 0.630327 O\n0.848567 0.907279 0.186814 O\n0.757978 0.677533 0.886039 O\n0.989406 0.340904 0.622889 O\n0.967824 0.938266 0.737216 O\n",
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{
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"structure_string": "Na8 Al6 Ge6 B2 H8 O24\n1.0\n9.139797 0.000000 0.000000\n0.000000 9.139797 0.000000\n0.000000 0.000000 9.139797\nNa Al Ge B H O\n8 6 6 2 8 24\ndirect\n0.827306 0.827306 0.172694 Na\n0.827306 0.172694 0.827306 Na\n0.172694 0.827306 0.827306 Na\n0.172694 0.172694 0.172694 Na\n0.327306 0.327306 0.672694 Na\n0.327306 0.672694 0.327306 Na\n0.672694 0.327306 0.327306 Na\n0.672694 0.672694 0.672694 Na\n0.750000 0.000000 0.500000 Al\n0.000000 0.500000 0.750000 Al\n0.250000 0.000000 0.500000 Al\n0.500000 0.250000 0.000000 Al\n0.500000 0.750000 0.000000 Al\n0.000000 0.500000 0.250000 Al\n0.750000 0.500000 0.000000 Ge\n0.000000 0.750000 0.500000 Ge\n0.250000 0.500000 0.000000 Ge\n0.500000 0.000000 0.250000 Ge\n0.500000 0.000000 0.750000 Ge\n0.000000 0.250000 0.500000 Ge\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.500000 B\n0.577699 0.577699 0.422301 H\n0.577699 0.422301 0.577699 H\n0.077699 0.077699 0.922301 H\n0.077699 0.922301 0.077699 H\n0.422301 0.577699 0.577699 H\n0.422301 0.422301 0.422301 H\n0.922301 0.922301 0.922301 H\n0.922301 0.077699 0.077699 H\n0.573631 0.856565 0.143776 O\n0.573631 0.143435 0.856224 O\n0.856224 0.573631 0.143435 O\n0.856224 0.426369 0.856565 O\n0.856565 0.143776 0.573631 O\n0.856565 0.856224 0.426369 O\n0.073631 0.356224 0.643435 O\n0.073631 0.643776 0.356565 O\n0.143435 0.856224 0.573631 O\n0.143435 0.143776 0.426369 O\n0.143776 0.573631 0.856565 O\n0.143776 0.426369 0.143435 O\n0.356224 0.356565 0.926369 O\n0.356224 0.643435 0.073631 O\n0.356565 0.073631 0.643776 O\n0.356565 0.926369 0.356224 O\n0.426369 0.856565 0.856224 O\n0.426369 0.143435 0.143776 O\n0.643435 0.073631 0.356224 O\n0.643435 0.926369 0.643776 O\n0.643776 0.356565 0.073631 O\n0.643776 0.643435 0.926369 O\n0.926369 0.356224 0.356565 O\n0.926369 0.643776 0.643435 O\n",
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{
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"id": "mp-1205052",
"created_at": "2022-09-04T14:41:57.725380Z",
"structure_string": "Mo4 P8 C28 S2 N2 Cl8\n1.0\n8.776726 0.000000 0.000000\n-2.021549 9.460524 0.000000\n-3.900591 -3.813563 17.546370\nMo P C S N Cl\n4 8 28 2 2 8\ndirect\n0.853049 0.870007 0.750211 Mo\n0.146951 0.129993 0.249789 Mo\n0.739791 0.626728 0.807870 Mo\n0.260209 0.373272 0.192130 Mo\n0.776148 0.050843 0.672454 P\n0.223852 0.949157 0.327546 P\n0.818210 0.718174 0.602092 P\n0.181790 0.281826 0.397908 P\n0.664645 0.830854 0.895917 P\n0.335355 0.169146 0.104083 P\n0.499068 0.429815 0.779365 P\n0.500932 0.570185 0.220635 P\n0.871322 0.141924 0.865938 C\n0.128678 0.858076 0.134062 C\n0.884303 0.266841 0.907297 C\n0.115697 0.733159 0.092703 C\n0.573309 0.025723 0.612934 C\n0.426691 0.974277 0.387066 C\n0.550230 0.000491 0.534938 C\n0.449770 0.999509 0.465062 C\n0.702637 0.992864 0.572386 C\n0.297363 0.007136 0.427614 C\n0.841872 0.547287 0.558534 C\n0.158128 0.452713 0.441466 C\n0.966075 0.541220 0.523078 C\n0.033925 0.458780 0.476922 C\n0.971490 0.679508 0.560439 C\n0.028510 0.320492 0.439561 C\n0.663332 0.840952 0.004085 C\n0.336668 0.159048 0.995915 C\n0.516124 0.785141 0.954512 C\n0.483876 0.214859 0.045488 C\n0.449327 0.823780 0.888483 C\n0.550673 0.176220 0.111517 C\n0.302690 0.361241 0.714720 C\n0.697310 0.638759 0.285280 C\n0.348871 0.341734 0.821343 C\n0.651129 0.658266 0.178657 C\n0.223594 0.380663 0.773887 C\n0.776406 0.619337 0.226113 C\n0.588853 0.723132 0.720228 S\n0.411147 0.276868 0.279772 S\n0.856981 0.021028 0.823712 N\n0.143019 0.978972 0.176288 N\n0.021515 0.758851 0.831384 Cl\n0.978485 0.241149 0.168616 Cl\n0.076634 0.999832 0.707701 Cl\n0.923366 0.000168 0.292299 Cl\n0.816587 0.433560 0.741364 Cl\n0.183413 0.566440 0.258636 Cl\n0.774898 0.579528 0.931273 Cl\n0.225102 0.420472 0.068727 Cl\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Mo",
"P",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-Mo-N-P-S",
"density": 1.5314033871926027,
"density_atomic": 0.03569178994597186,
"volume": 1456.9176855157602,
"volume_molar": 16.87262188059485,
"formula_full": "Mo4 P8 C28 S2 N2 Cl8",
"formula_reduced": "Mo2P4C14SNCl4",
"formula_anonymous": "ABC2D4E4F14",
"energy": -331.58517636,
"energy_per_atom": -6.376638006923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.94517636,
"band_gap": 0.2581,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8441005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.550000Z",
"spacegroup": 2
}
]
}