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{
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"results": [
{
"id": "mp-1235308",
"created_at": "2022-09-04T14:48:14.583971Z",
"structure_string": "Sr2 Li1 H8 O6\n1.0\n3.536768 -0.025489 0.013463\n-0.027649 6.764966 0.136647\n-0.000186 0.131295 7.649593\nSr Li H O\n2 1 8 6\ndirect\n0.994889 0.566999 0.765261 Sr\n0.991384 0.428777 0.278335 Sr\n0.979450 0.029678 0.125866 Li\n0.210614 0.034244 0.820552 H\n0.779425 0.029269 0.819386 H\n0.816696 0.863671 0.395624 H\n0.265896 0.864261 0.372487 H\n0.503216 0.897781 0.628454 H\n0.484011 0.235883 0.058549 H\n0.487668 0.287688 0.563430 H\n0.496997 0.694715 0.027860 H\n0.993561 0.114353 0.865767 O\n0.024483 0.813204 0.315873 O\n0.497214 0.848879 0.753167 O\n0.485042 0.172755 0.175847 O\n0.491795 0.432510 0.542230 O\n0.497659 0.549916 0.030518 O\n",
"nsites": 17,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-Li-O-Sr",
"density": 2.5979677800399985,
"density_atomic": 0.09291843050769567,
"volume": 182.95616819089545,
"volume_molar": 6.4811046926812175,
"formula_full": "Sr2 Li1 H8 O6",
"formula_reduced": "Sr2Li(H4O3)2",
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"band_gap": 0.0,
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"total_magnetization": 3.9e-06,
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"updated_at": "2021-11-28T01:38:41.981000Z",
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{
"id": "mp-667366",
"created_at": "2022-09-04T14:42:52.990442Z",
"structure_string": "P4 Ru20 C64 O60 F12\n1.0\n21.495343 0.000000 0.000000\n0.000000 10.191816 0.000000\n0.000000 0.575195 11.967067\nP Ru C O F\n4 20 64 60 12\ndirect\n0.609895 0.888551 0.245912 P\n0.109895 0.611449 0.254088 P\n0.890105 0.388551 0.745912 P\n0.390105 0.111449 0.754088 P\n0.470661 0.239261 0.670130 Ru\n0.970661 0.260739 0.829870 Ru\n0.159206 0.700155 0.088929 Ru\n0.340794 0.200155 0.588929 Ru\n0.921257 0.260208 0.594307 Ru\n0.127599 0.913296 0.232396 Ru\n0.372401 0.413296 0.732396 Ru\n0.627599 0.586704 0.267604 Ru\n0.421257 0.239792 0.905693 Ru\n0.872401 0.086704 0.767604 Ru\n0.078743 0.739792 0.405693 Ru\n0.294642 0.194527 0.820123 Ru\n0.578743 0.760208 0.094307 Ru\n0.659206 0.799845 0.411071 Ru\n0.794642 0.305473 0.679877 Ru\n0.029339 0.739261 0.170130 Ru\n0.705358 0.805473 0.179877 Ru\n0.529339 0.760739 0.329870 Ru\n0.205358 0.694527 0.320123 Ru\n0.840794 0.299845 0.911071 Ru\n0.749559 0.463062 0.698876 C\n0.504497 0.282890 0.940561 C\n0.277389 0.804179 0.295730 C\n0.364001 0.499751 0.589716 C\n0.575878 0.902445 0.985209 C\n0.978633 0.179830 0.974723 C\n0.594388 0.074642 0.234446 C\n0.864001 0.000249 0.910284 C\n0.521503 0.092785 0.636606 C\n0.094388 0.425358 0.265554 C\n0.614843 0.633169 0.000207 C\n0.314350 0.031899 0.549876 C\n0.021367 0.820170 0.025277 C\n0.478497 0.907215 0.363394 C\n0.060567 0.017155 0.281057 C\n0.722611 0.195821 0.704270 C\n0.995503 0.782890 0.440561 C\n0.041273 0.163965 0.783507 C\n0.885157 0.133169 0.500207 C\n0.939433 0.982845 0.718943 C\n0.811355 0.980567 0.700837 C\n0.283898 0.179519 0.977349 C\n0.250441 0.536938 0.301124 C\n0.261947 0.282297 0.563103 C\n0.004497 0.217110 0.559439 C\n0.478633 0.320170 0.525277 C\n0.311355 0.519433 0.799163 C\n0.777389 0.695821 0.204270 C\n0.685650 0.968101 0.450124 C\n0.541273 0.336035 0.716493 C\n0.866598 0.265779 0.063074 C\n0.633402 0.765779 0.563074 C\n0.978497 0.592785 0.136606 C\n0.075878 0.597555 0.514791 C\n0.405612 0.925358 0.765554 C\n0.738053 0.717703 0.436897 C\n0.439433 0.517155 0.781057 C\n0.188645 0.019433 0.299163 C\n0.249559 0.036938 0.801124 C\n0.133402 0.734221 0.936926 C\n0.185650 0.531899 0.049876 C\n0.635999 0.500249 0.410284 C\n0.688645 0.480567 0.200837 C\n0.560567 0.482845 0.218943 C\n0.783898 0.320481 0.522651 C\n0.924122 0.402445 0.485209 C\n0.458727 0.663965 0.283507 C\n0.814350 0.468101 0.950124 C\n0.905612 0.574642 0.734446 C\n0.366598 0.234221 0.436926 C\n0.135999 0.999751 0.089716 C\n0.424122 0.097555 0.014791 C\n0.385157 0.366831 0.999793 C\n0.238053 0.782297 0.063103 C\n0.521367 0.679830 0.474723 C\n0.750441 0.963062 0.198876 C\n0.021503 0.407215 0.863394 C\n0.495503 0.717110 0.059439 C\n0.222611 0.304179 0.795730 C\n0.761947 0.217703 0.936897 C\n0.958727 0.836035 0.216493 C\n0.216102 0.679519 0.477349 C\n0.716102 0.820481 0.022651 C\n0.114843 0.866831 0.499793 C\n0.923207 0.487267 0.417452 O\n0.134985 0.940613 0.560688 O\n0.554524 0.308240 0.968745 O\n0.861218 0.936412 0.993560 O\n0.945476 0.808240 0.468745 O\n0.277916 0.594528 0.838049 O\n0.177210 0.364081 0.782806 O\n0.796603 0.571094 0.971922 O\n0.446737 0.992825 0.388069 O\n0.445476 0.691760 0.031255 O\n0.634985 0.559387 0.939312 O\n0.296603 0.928906 0.528078 O\n0.777869 0.058599 0.212259 O\n0.989534 0.129035 0.061139 O\n0.277869 0.441401 0.287741 O\n0.122507 0.749243 0.842777 O\n0.377493 0.249243 0.342777 O\n0.877493 0.250757 0.157223 O\n0.322790 0.864081 0.282806 O\n0.053263 0.492825 0.888069 O\n0.722084 0.405472 0.161951 O\n0.914107 0.894067 0.236164 O\n0.423207 0.012733 0.082548 O\n0.054524 0.191760 0.531255 O\n0.489534 0.370965 0.438861 O\n0.978131 0.911655 0.691234 O\n0.076793 0.512733 0.582548 O\n0.785397 0.670102 0.461238 O\n0.774127 0.335339 0.427611 O\n0.138782 0.063588 0.006440 O\n0.203397 0.428906 0.028078 O\n0.225873 0.664661 0.572389 O\n0.576793 0.987267 0.917452 O\n0.274127 0.164661 0.072389 O\n0.585893 0.394067 0.736164 O\n0.677210 0.135919 0.717194 O\n0.365015 0.440613 0.060688 O\n0.010466 0.870965 0.938861 O\n0.222084 0.094528 0.338049 O\n0.510466 0.629035 0.561139 O\n0.865015 0.059387 0.439312 O\n0.722131 0.558599 0.712259 O\n0.777916 0.905472 0.661951 O\n0.725873 0.835339 0.927611 O\n0.822790 0.635919 0.217194 O\n0.214603 0.329898 0.538762 O\n0.222131 0.941401 0.787741 O\n0.703397 0.071094 0.471922 O\n0.622507 0.750757 0.657223 O\n0.714603 0.170102 0.961238 O\n0.638782 0.436412 0.493560 O\n0.021869 0.088345 0.308766 O\n0.285397 0.829898 0.038762 O\n0.521869 0.411655 0.191234 O\n0.553263 0.007175 0.611931 O\n0.085893 0.105933 0.763836 O\n0.946737 0.507175 0.111931 O\n0.361218 0.563588 0.506440 O\n0.478131 0.588345 0.808766 O\n0.414107 0.605933 0.263836 O\n0.956874 0.602818 0.670511 F\n0.543126 0.102818 0.170511 F\n0.456874 0.897182 0.829489 F\n0.857074 0.643057 0.687343 F\n0.357074 0.856943 0.812657 F\n0.043126 0.397182 0.329489 F\n0.642926 0.143057 0.187343 F\n0.583477 0.125089 0.336397 F\n0.416523 0.874911 0.663603 F\n0.083477 0.374911 0.163603 F\n0.142926 0.356943 0.312657 F\n0.916523 0.625089 0.836397 F\n",
"nsites": 160,
"nelements": 5,
"elements": [
"P",
"Ru",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-P-Ru",
"density": 2.598083490542761,
"density_atomic": 0.061029007357691276,
"volume": 2621.704119522038,
"volume_molar": 9.867669524270989,
"formula_full": "P4 Ru20 C64 O60 F12",
"formula_reduced": "PRu5C16(O5F)3",
"formula_anonymous": "AB3C5D15E16",
"energy": -1281.54963816,
"energy_per_atom": -8.009685238500001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1234.78563816,
"band_gap": 3.2212,
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"total_magnetization": 0.0059785,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.108000Z",
"spacegroup": 14
},
{
"id": "mp-765458",
"created_at": "2022-09-04T14:47:01.547934Z",
"structure_string": "Li4 Ni2 P10 O30\n1.0\n5.847156 3.866984 0.000000\n-5.847156 3.866984 0.000000\n0.000000 3.000978 13.212912\nLi Ni P O\n4 2 10 30\ndirect\n0.743248 0.250711 0.711456 Li\n0.250711 0.743248 0.211456 Li\n0.200807 0.376446 0.615824 Li\n0.376446 0.200807 0.115824 Li\n0.156243 0.900249 0.774370 Ni\n0.900249 0.156243 0.274370 Ni\n0.347297 0.962704 0.529904 P\n0.715706 0.610860 0.549889 P\n0.626253 0.819115 0.828494 P\n0.962704 0.347297 0.029904 P\n0.610860 0.715706 0.049889 P\n0.819115 0.626253 0.328494 P\n0.823339 0.092682 0.522192 P\n0.092682 0.823339 0.022192 P\n0.225982 0.446411 0.822911 P\n0.446411 0.225982 0.322911 P\n0.844489 0.839653 0.794294 O\n0.839653 0.844489 0.294294 O\n0.772101 0.513920 0.639722 O\n0.513920 0.772101 0.139722 O\n0.785863 0.852116 0.552849 O\n0.852116 0.785863 0.052849 O\n0.598171 0.845461 0.947360 O\n0.845461 0.598171 0.447360 O\n0.547414 0.966882 0.774576 O\n0.966882 0.547414 0.274576 O\n0.748768 0.299319 0.002613 O\n0.299319 0.748768 0.502613 O\n0.178030 0.925265 0.914199 O\n0.481881 0.510076 0.549003 O\n0.925265 0.178030 0.414199 O\n0.468249 0.576657 0.833126 O\n0.510076 0.481881 0.049003 O\n0.576657 0.468249 0.333126 O\n0.926009 0.206405 0.600578 O\n0.206405 0.926009 0.100578 O\n0.587655 0.078717 0.541687 O\n0.078717 0.587655 0.041687 O\n0.127082 0.592931 0.788006 O\n0.592931 0.127082 0.288006 O\n0.120639 0.326368 0.939130 O\n0.326368 0.120639 0.439130 O\n0.219598 0.282588 0.760103 O\n0.282588 0.219598 0.260103 O\n0.216684 0.977735 0.623513 O\n0.977735 0.216684 0.123513 O\n",
"nsites": 46,
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"elements": [
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"Ni",
"P",
"O"
],
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"volume": 597.5105724291099,
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"formula_full": "Li4 Ni2 P10 O30",
"formula_reduced": "Li2Ni(PO3)5",
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"spacegroup": 9
},
{
"id": "mp-753130",
"created_at": "2022-09-04T14:42:22.276823Z",
"structure_string": "Li8 Cu2 F14\n1.0\n4.470373 6.130491 0.000000\n-4.470373 6.130491 0.000000\n0.000000 1.032924 5.230897\nLi Cu F\n8 2 14\ndirect\n0.943037 0.761158 0.807590 Li\n0.761158 0.943037 0.307590 Li\n0.697030 0.572248 0.258368 Li\n0.572248 0.697030 0.758368 Li\n0.427752 0.302970 0.241632 Li\n0.302970 0.427752 0.741632 Li\n0.238842 0.056963 0.692410 Li\n0.056963 0.238842 0.192410 Li\n0.762025 0.237975 0.750000 Cu\n0.237975 0.762025 0.250000 Cu\n0.999371 0.186043 0.867027 F\n0.845759 0.340614 0.419333 F\n0.781729 0.626329 0.924288 F\n0.626329 0.781729 0.424288 F\n0.813957 0.000629 0.632973 F\n0.659386 0.154241 0.080667 F\n0.552725 0.447275 0.750000 F\n0.447275 0.552725 0.250000 F\n0.340614 0.845759 0.919333 F\n0.186043 0.999371 0.367027 F\n0.373671 0.218271 0.575712 F\n0.218271 0.373671 0.075712 F\n0.154241 0.659386 0.580667 F\n0.000629 0.813957 0.132973 F\n",
"nsites": 24,
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"elements": [
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"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 2.59813014456059,
"density_atomic": 0.08370782484545072,
"volume": 286.7115475083848,
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"formula_full": "Li8 Cu2 F14",
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"updated_at": "2021-11-28T01:35:45.160000Z",
"spacegroup": 15
},
{
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"id": "mp-568556",
"created_at": "2022-09-04T14:40:57.376834Z",
"structure_string": "Mg4 B48 C2\n1.0\n8.965906 0.000000 0.000000\n0.000000 8.965906 0.000000\n0.000000 0.000000 5.089139\nMg B C\n4 48 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.750000 Mg\n0.500000 0.000000 0.250000 Mg\n0.598431 0.805870 0.082916 B\n0.759039 0.077690 0.915348 B\n0.615784 0.371656 0.875736 B\n0.751519 0.735219 0.915079 B\n0.251519 0.764781 0.415079 B\n0.401569 0.194130 0.082916 B\n0.264781 0.751519 0.084921 B\n0.730855 0.407168 0.587507 B\n0.922310 0.759039 0.084652 B\n0.325280 0.920464 0.598591 B\n0.240961 0.922310 0.915348 B\n0.907168 0.230855 0.912493 B\n0.735219 0.248481 0.084921 B\n0.384216 0.628344 0.875736 B\n0.077690 0.240961 0.084652 B\n0.422310 0.740961 0.584652 B\n0.901569 0.305870 0.582916 B\n0.235219 0.251519 0.584921 B\n0.115784 0.128344 0.375736 B\n0.805870 0.401569 0.917084 B\n0.628344 0.615784 0.124264 B\n0.769145 0.907168 0.087507 B\n0.748481 0.235219 0.415079 B\n0.740961 0.577690 0.415348 B\n0.092832 0.769145 0.912493 B\n0.259039 0.422310 0.415348 B\n0.407168 0.269145 0.412493 B\n0.248481 0.264781 0.915079 B\n0.884216 0.871656 0.375736 B\n0.579536 0.174720 0.901409 B\n0.420464 0.825280 0.901409 B\n0.694130 0.901569 0.417084 B\n0.577690 0.259039 0.584652 B\n0.871656 0.115784 0.624264 B\n0.305870 0.098431 0.417084 B\n0.592832 0.730855 0.412493 B\n0.079536 0.325280 0.401409 B\n0.371656 0.384216 0.124264 B\n0.920464 0.674720 0.401409 B\n0.269145 0.592832 0.587507 B\n0.098431 0.694130 0.582916 B\n0.194130 0.598431 0.917084 B\n0.764781 0.748481 0.584921 B\n0.230855 0.092832 0.087507 B\n0.174720 0.420464 0.098591 B\n0.128344 0.884216 0.624264 B\n0.825280 0.579536 0.098591 B\n0.674720 0.079536 0.598591 B\n0.000000 0.000000 0.500000 C\n0.500000 0.500000 0.000000 C\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Mg",
"B",
"C"
],
"chemical_system": "B-C-Mg",
"density": 2.598431862062319,
"density_atomic": 0.13199609532052853,
"volume": 409.1030107282402,
"volume_molar": 4.562362807306023,
"formula_full": "Mg4 B48 C2",
"formula_reduced": "Mg2B24C",
"formula_anonymous": "AB2C24",
"energy": -352.56832667,
"energy_per_atom": -6.529043086481481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.56832667,
"band_gap": 2.7342000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.386000Z",
"spacegroup": 118
}
]
}