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{
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{
"id": "mp-1251156",
"created_at": "2022-09-04T14:47:07.611671Z",
"structure_string": "Sr4 Al2 Cu6 O14\n1.0\n5.220034 -0.003952 -1.203963\n-0.281377 5.163575 -1.201997\n0.036954 0.083390 12.058741\nSr Al Cu O\n4 2 6 14\ndirect\n0.334846 0.346616 0.698356 Sr\n0.639700 0.657327 0.302386 Sr\n0.834946 0.854382 0.698277 Sr\n0.140211 0.151056 0.302168 Sr\n0.985500 0.002301 0.000152 Al\n0.482523 0.496067 0.000466 Al\n0.259286 0.698302 0.500357 Cu\n0.759087 0.304662 0.500207 Cu\n0.921607 0.440476 0.879530 Cu\n0.046132 0.562975 0.121298 Cu\n0.422499 0.937814 0.879428 Cu\n0.547703 0.061265 0.121295 Cu\n0.102373 0.360143 0.500157 O\n0.602223 0.641272 0.500092 O\n0.249180 0.266408 0.889651 O\n0.363536 0.733147 0.109619 O\n0.750136 0.122920 0.891120 O\n0.865629 0.881451 0.110924 O\n0.605736 0.621835 0.892122 O\n0.718797 0.379259 0.110173 O\n0.104945 0.768585 0.890606 O\n0.220059 0.234559 0.108501 O\n0.312282 0.834105 0.661678 O\n0.651914 0.168258 0.338489 O\n0.811383 0.328825 0.661427 O\n0.152412 0.674251 0.338810 O\n",
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"formula_full": "Sr4 Al2 Cu6 O14",
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"spacegroup": 46
},
{
"id": "mp-774871",
"created_at": "2022-09-04T14:47:07.667909Z",
"structure_string": "Li10 V12 Cu12 O48\n1.0\n8.969846 0.000000 0.000000\n0.000000 8.149353 0.000000\n0.000000 3.803687 12.219828\nLi V Cu O\n10 12 12 48\ndirect\n0.000075 0.667875 0.666514 Li\n0.997645 0.837742 0.837264 Li\n0.497645 0.162258 0.662736 Li\n0.500000 0.500000 0.000000 Li\n0.500075 0.332125 0.833486 Li\n0.499925 0.667875 0.166514 Li\n0.002355 0.162258 0.162736 Li\n0.502355 0.837742 0.337264 Li\n0.000000 0.500000 0.500000 Li\n0.999925 0.332125 0.333486 Li\n0.134087 0.419854 0.915807 V\n0.364854 0.748373 0.752193 V\n0.864854 0.251627 0.747807 V\n0.632937 0.916607 0.916247 V\n0.865913 0.580146 0.084193 V\n0.367063 0.083393 0.083753 V\n0.135146 0.748373 0.252193 V\n0.365913 0.419854 0.415807 V\n0.634087 0.580146 0.584193 V\n0.635146 0.251627 0.247807 V\n0.867063 0.916607 0.416247 V\n0.132937 0.083393 0.583753 V\n0.250302 0.416697 0.666504 Cu\n0.745353 0.916226 0.665338 Cu\n0.750302 0.583303 0.833496 Cu\n0.245353 0.083774 0.834662 Cu\n0.244882 0.752325 0.001057 Cu\n0.249698 0.416697 0.166504 Cu\n0.755118 0.247675 0.998943 Cu\n0.749698 0.583303 0.333496 Cu\n0.754647 0.916226 0.165338 Cu\n0.254647 0.083774 0.334662 Cu\n0.255118 0.752325 0.501057 Cu\n0.744882 0.247675 0.498943 Cu\n0.750240 0.674169 0.672792 O\n0.024303 0.577258 0.835909 O\n0.475327 0.589377 0.830227 O\n0.475450 0.902965 0.677935 O\n0.748912 0.492049 0.993861 O\n0.751757 0.828002 0.826023 O\n0.251757 0.171998 0.673977 O\n0.247052 0.839993 0.841109 O\n0.251088 0.507951 0.006139 O\n0.975840 0.730960 0.005203 O\n0.975450 0.097035 0.822065 O\n0.524530 0.075107 0.836863 O\n0.975697 0.422742 0.164091 O\n0.975327 0.410623 0.669773 O\n0.524431 0.757232 0.995269 O\n0.250240 0.325831 0.827208 O\n0.250150 0.660645 0.160026 O\n0.258134 0.993946 0.993866 O\n0.749850 0.339355 0.839974 O\n0.741866 0.006054 0.006134 O\n0.749760 0.674169 0.172792 O\n0.024160 0.269040 0.994797 O\n0.475569 0.242768 0.004731 O\n0.475470 0.924893 0.163137 O\n0.024550 0.902965 0.177935 O\n0.024673 0.589377 0.330227 O\n0.475697 0.577258 0.335909 O\n0.752948 0.160007 0.158891 O\n0.748243 0.828002 0.326023 O\n0.751088 0.492049 0.493861 O\n0.248243 0.171998 0.173977 O\n0.252948 0.839993 0.341109 O\n0.248912 0.507951 0.506139 O\n0.524550 0.097035 0.322065 O\n0.975569 0.757232 0.495269 O\n0.524303 0.422742 0.664091 O\n0.524673 0.410623 0.169773 O\n0.975470 0.075107 0.336863 O\n0.524160 0.730960 0.505203 O\n0.249760 0.325831 0.327208 O\n0.249850 0.660645 0.660026 O\n0.241866 0.993946 0.493866 O\n0.750150 0.339355 0.339974 O\n0.758134 0.006054 0.506134 O\n0.475840 0.269040 0.494797 O\n0.024530 0.924893 0.663137 O\n0.024431 0.242768 0.504731 O\n0.747052 0.160007 0.658891 O\n",
"nsites": 82,
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"elements": [
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"O"
],
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"density": 4.110645649418422,
"density_atomic": 0.09179956900727508,
"volume": 893.2503810938539,
"volume_molar": 6.560096986427843,
"formula_full": "Li10 V12 Cu12 O48",
"formula_reduced": "Li5V6(CuO4)6",
"formula_anonymous": "A5B6C6D24",
"energy": -571.50371129,
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"updated_at": "2021-11-28T01:37:57.465000Z",
"spacegroup": 14
},
{
"id": "mp-801887",
"created_at": "2022-09-04T14:47:07.684732Z",
"structure_string": "Na2 Fe4 H6 S4 O16\n1.0\n9.027658 0.000000 0.000000\n-1.250944 7.889924 0.000000\n-2.241281 -2.840611 5.357730\nNa Fe H S O\n2 4 6 4 16\ndirect\n0.826864 0.438433 0.092014 Na\n0.173136 0.561567 0.907986 Na\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.828023 0.813027 0.809781 Fe\n0.171977 0.186973 0.190219 Fe\n0.717985 0.605793 0.496626 H\n0.282015 0.394207 0.503374 H\n0.446533 0.700114 0.729892 H\n0.553467 0.299886 0.270108 H\n0.440406 0.447863 0.728248 H\n0.559594 0.552137 0.271752 H\n0.698794 0.938020 0.157374 S\n0.301206 0.061980 0.842626 S\n0.249004 0.751576 0.295540 S\n0.750996 0.248424 0.704460 S\n0.741016 0.820559 0.272288 O\n0.258984 0.179441 0.727712 O\n0.247673 0.787012 0.728108 O\n0.752327 0.212988 0.271892 O\n0.855638 0.963762 0.071862 O\n0.144362 0.036238 0.928138 O\n0.077993 0.727257 0.370362 O\n0.922007 0.272743 0.629638 O\n0.838476 0.513429 0.850907 O\n0.161524 0.486571 0.149093 O\n0.755241 0.093646 0.797446 O\n0.244759 0.906354 0.202554 O\n0.851932 0.704847 0.570884 O\n0.148068 0.295153 0.429116 O\n0.510480 0.593184 0.707491 O\n0.489520 0.406816 0.292509 O\n",
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"elements": [
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],
"chemical_system": "Fe-H-Na-O-S",
"density": 2.8703768053515084,
"density_atomic": 0.08385350811746224,
"volume": 381.6179038708113,
"volume_molar": 7.181739792644296,
"formula_full": "Na2 Fe4 H6 S4 O16",
"formula_reduced": "NaFe2H3(SO4)2",
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"energy": -167.10563875,
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"spacegroup": 2
},
{
"id": "mp-1198062",
"created_at": "2022-09-04T14:47:07.700206Z",
"structure_string": "Li4 Al4 Si4 O20\n1.0\n5.046723 0.000000 0.000000\n0.000000 8.270411 0.000000\n0.000000 0.000000 10.470517\nLi Al Si O\n4 4 4 20\ndirect\n0.745006 0.188572 0.688549 Li\n0.245006 0.811428 0.311451 Li\n0.245006 0.688572 0.811451 Li\n0.745006 0.311428 0.188549 Li\n0.749555 0.581531 0.659572 Al\n0.249554 0.418469 0.340428 Al\n0.249554 0.081531 0.840428 Al\n0.749555 0.918469 0.159572 Al\n0.750141 0.874241 0.854657 Si\n0.250141 0.125759 0.145343 Si\n0.250141 0.374241 0.645343 Si\n0.750141 0.625759 0.354657 Si\n0.801369 0.657875 0.505610 O\n0.301369 0.342125 0.494390 O\n0.301369 0.157875 0.994390 O\n0.801369 0.842125 0.005610 O\n0.865643 0.719675 0.774372 O\n0.365643 0.280325 0.225628 O\n0.365643 0.219675 0.725628 O\n0.865643 0.780325 0.274372 O\n0.410827 0.538456 0.690476 O\n0.910827 0.461544 0.309524 O\n0.910827 0.038456 0.809524 O\n0.410827 0.961544 0.190476 O\n0.932913 0.398773 0.677356 O\n0.432913 0.601227 0.322644 O\n0.432913 0.898773 0.822644 O\n0.932913 0.101227 0.177356 O\n0.237144 0.589001 0.990334 O\n0.737144 0.410999 0.009666 O\n0.737144 0.089001 0.509666 O\n0.237144 0.910999 0.490334 O\n",
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"elements": [
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"density": 2.158281837696421,
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"formula_full": "Li4 Al4 Si4 O20",
"formula_reduced": "LiAlSiO5",
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"spacegroup": 33
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{
"id": "mp-696129",
"created_at": "2022-09-04T14:47:07.867156Z",
"structure_string": "Li20 Si2 P4 S24\n1.0\n8.770902 0.000000 0.000000\n0.000000 8.770902 0.000000\n0.000000 0.000000 12.618974\nLi Si P S\n20 2 4 24\ndirect\n0.230944 0.273468 0.295039 Li\n0.769056 0.726532 0.295039 Li\n0.273468 0.769056 0.795039 Li\n0.726532 0.230944 0.795039 Li\n0.230944 0.726532 0.295039 Li\n0.769056 0.273468 0.295039 Li\n0.273468 0.230944 0.795039 Li\n0.726532 0.769056 0.795039 Li\n0.000000 0.000000 0.939476 Li\n0.000000 0.000000 0.439476 Li\n0.500000 0.500000 0.548136 Li\n0.500000 0.500000 0.048136 Li\n0.257151 0.724935 0.036308 Li\n0.742849 0.275065 0.036308 Li\n0.275065 0.257151 0.536308 Li\n0.724935 0.742849 0.536308 Li\n0.275065 0.742849 0.536308 Li\n0.724935 0.257151 0.536308 Li\n0.257151 0.275065 0.036308 Li\n0.742849 0.724935 0.036308 Li\n0.500000 0.500000 0.801233 Si\n0.500000 0.500000 0.301233 Si\n0.000000 0.000000 0.685899 P\n0.000000 0.000000 0.185899 P\n0.000000 0.500000 0.503642 P\n0.500000 0.000000 0.003642 P\n0.000000 0.694721 0.411277 S\n0.000000 0.305279 0.411277 S\n0.305279 0.000000 0.911277 S\n0.694721 0.000000 0.911277 S\n0.500000 0.190299 0.097156 S\n0.500000 0.809701 0.097156 S\n0.190299 0.500000 0.597156 S\n0.809701 0.500000 0.597156 S\n0.000000 0.803955 0.093959 S\n0.000000 0.196045 0.093959 S\n0.196045 0.000000 0.593959 S\n0.803955 0.000000 0.593959 S\n0.500000 0.298548 0.399741 S\n0.500000 0.701452 0.399741 S\n0.298548 0.500000 0.899741 S\n0.701452 0.500000 0.899741 S\n0.000000 0.192650 0.777359 S\n0.000000 0.807350 0.777359 S\n0.807350 0.000000 0.277359 S\n0.192650 0.000000 0.277359 S\n0.500000 0.698863 0.702227 S\n0.500000 0.301137 0.702227 S\n0.698863 0.500000 0.202227 S\n0.301137 0.500000 0.202227 S\n",
"nsites": 50,
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"volume": 970.7615414286195,
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"formula_full": "Li20 Si2 P4 S24",
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"spacegroup": 105
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{
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"created_at": "2022-09-04T14:47:07.867574Z",
"structure_string": "Sc2 Zn1 Pd1\n1.0\n-5.122491 5.616204 7.940206\n5.122491 -5.616204 7.940206\n5.122491 5.616204 -7.940206\nSc Zn Pd\n2 1 1\ndirect\n0.000000 0.267271 0.267271 Sc\n0.000000 0.732729 0.732729 Sc\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 4,
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"volume": 913.7256987651106,
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"formula_full": "Sc2 Zn1 Pd1",
"formula_reduced": "Sc2ZnPd",
"formula_anonymous": "ABC2",
"energy": -11.72513007,
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"updated_at": "2021-11-28T01:37:56.090000Z",
"spacegroup": 71
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{
"id": "mp-1045981",
"created_at": "2022-09-04T14:47:07.621404Z",
"structure_string": "Mg4 Cu4 O8\n1.0\n2.860032 0.000000 0.000000\n-1.384229 -7.954184 0.000000\n-1.301224 0.150146 -8.222063\nMg Cu O\n4 4 8\ndirect\n0.296308 0.406121 0.716762 Mg\n0.703692 0.593879 0.283238 Mg\n0.516407 0.724212 0.871240 Mg\n0.483593 0.275788 0.128760 Mg\n0.080498 0.209245 0.431705 Cu\n0.689148 0.078173 0.822686 Cu\n0.310852 0.921827 0.177314 Cu\n0.919502 0.790755 0.568295 Cu\n0.321477 0.714731 0.428152 O\n0.916607 0.084240 0.230869 O\n0.083393 0.915760 0.769131 O\n0.678523 0.285269 0.571848 O\n0.093378 0.428331 0.209832 O\n0.293549 0.225422 0.892333 O\n0.906622 0.571669 0.790168 O\n0.706451 0.774578 0.107667 O\n",
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"formula_full": "Mg4 Cu4 O8",
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{
"id": "mp-1206722",
"created_at": "2022-09-04T14:47:07.633782Z",
"structure_string": "Ce3 Si4 Ni4\n1.0\n-1.990675 2.025309 11.779705\n1.990675 -2.025309 11.779705\n1.990675 2.025309 -11.779705\nCe Si Ni\n3 4 4\ndirect\n0.350655 0.850655 0.500000 Ce\n0.649345 0.149345 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.197530 0.697530 0.500000 Si\n0.802470 0.302470 0.500000 Si\n0.449196 0.449196 0.000000 Si\n0.550804 0.550804 0.000000 Si\n0.097401 0.597401 0.500000 Ni\n0.902599 0.402599 0.500000 Ni\n0.249550 0.249550 0.000000 Ni\n0.750450 0.750450 0.000000 Ni\n",
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],
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"formula_full": "Ce3 Si4 Ni4",
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{
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{
"id": "mp-1211365",
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{
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"formula_full": "Al2 Si2 Ni4",
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"updated_at": "2021-11-28T01:37:56.552000Z",
"spacegroup": 4
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{
"id": "mp-1370756",
"created_at": "2022-09-04T14:47:05.648797Z",
"structure_string": "Ca4 Fe4 O10\n1.0\n3.935768 0.000000 0.000000\n0.000000 5.462319 0.000000\n0.000000 0.000000 10.490449\nCa Fe O\n4 4 10\ndirect\n0.000000 0.721579 0.884590 Ca\n0.000000 0.278421 0.115410 Ca\n0.000000 0.221579 0.615410 Ca\n0.000000 0.778421 0.384590 Ca\n0.500000 0.738399 0.635762 Fe\n0.500000 0.261601 0.364238 Fe\n0.500000 0.761601 0.135762 Fe\n0.500000 0.238399 0.864238 Fe\n0.500000 0.000000 0.500000 O\n0.500000 0.605831 0.298807 O\n0.500000 0.105831 0.201193 O\n0.500000 0.894169 0.798807 O\n0.000000 0.796347 0.106949 O\n0.000000 0.203653 0.893051 O\n0.500000 0.394169 0.701193 O\n0.000000 0.703653 0.606949 O\n0.500000 0.500000 0.000000 O\n0.000000 0.296347 0.393051 O\n",
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]
}