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{
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"results": [
{
"id": "mp-758702",
"created_at": "2022-09-04T14:40:54.959229Z",
"structure_string": "Li12 Co2 Si4 O16\n1.0\n1.204349 4.957797 0.223361\n-5.251660 1.626303 6.087588\n5.708416 0.092198 6.251022\nLi Co Si O\n12 2 4 16\ndirect\n0.165808 0.197180 0.612126 Li\n0.165970 0.697335 0.111973 Li\n0.834031 0.802666 0.388028 Li\n0.834193 0.302820 0.887874 Li\n0.617532 0.893299 0.141605 Li\n0.617500 0.393381 0.641492 Li\n0.382501 0.106619 0.858508 Li\n0.382469 0.606701 0.358397 Li\n0.779571 0.124672 0.486536 Li\n0.780006 0.624875 0.986642 Li\n0.219995 0.875126 0.513358 Li\n0.220432 0.375329 0.013463 Li\n0.500000 0.749999 0.750000 Co\n0.500002 0.250001 0.249999 Co\n0.127749 0.038288 0.242086 Si\n0.127602 0.538344 0.742075 Si\n0.872391 0.961657 0.757926 Si\n0.872253 0.461711 0.257912 Si\n0.799648 0.038466 0.257421 O\n0.799668 0.538479 0.757329 O\n0.200326 0.961516 0.742667 O\n0.200353 0.461539 0.242584 O\n0.690796 0.357946 0.414813 O\n0.690508 0.858121 0.914929 O\n0.309490 0.641878 0.585075 O\n0.309209 0.142053 0.085187 O\n0.193972 0.115317 0.403025 O\n0.193617 0.615595 0.902976 O\n0.806386 0.884405 0.597023 O\n0.806022 0.384679 0.096974 O\n0.235845 0.842913 0.261692 O\n0.235796 0.342916 0.761822 O\n0.764204 0.157087 0.738176 O\n0.764157 0.657087 0.238307 O\n",
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"elements": [
"Li",
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],
"chemical_system": "Co-Li-O-Si",
"density": 2.7456054506111376,
"density_atomic": 0.09871456657348104,
"volume": 344.4273847334488,
"volume_molar": 6.1005593895985415,
"formula_full": "Li12 Co2 Si4 O16",
"formula_reduced": "Li6Co(SiO4)2",
"formula_anonymous": "AB2C6D8",
"energy": -223.99158831,
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"total_magnetization": 3.4e-06,
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"updated_at": "2021-11-28T01:34:58.281000Z",
"spacegroup": 2
},
{
"id": "mp-773188",
"created_at": "2022-09-04T14:42:21.110932Z",
"structure_string": "Na12 Mn4 B4 S4 O28\n1.0\n0.019431 -0.000140 5.320061\n9.120027 0.000053 0.058408\n0.000083 13.900675 -0.000365\nNa Mn B S O\n12 4 4 4 28\ndirect\n0.745569 0.062925 0.124992 Na\n0.745577 0.062961 0.625008 Na\n0.254450 0.937063 0.374997 Na\n0.254456 0.937055 0.874996 Na\n0.243898 0.231810 0.495291 Na\n0.244059 0.231791 0.995300 Na\n0.243900 0.231819 0.254707 Na\n0.243998 0.231767 0.754702 Na\n0.756161 0.768178 0.245281 Na\n0.756002 0.768249 0.745298 Na\n0.756151 0.768209 0.004714 Na\n0.755972 0.768229 0.504707 Na\n0.765593 0.338830 0.875039 Mn\n0.234119 0.661107 0.624972 Mn\n0.765327 0.338972 0.374984 Mn\n0.234717 0.661127 0.124958 Mn\n0.735931 0.062987 0.374998 B\n0.736005 0.063010 0.875005 B\n0.264052 0.936975 0.125007 B\n0.264007 0.936995 0.625002 B\n0.708485 0.418610 0.124994 S\n0.708392 0.418631 0.625002 S\n0.291535 0.581358 0.375010 S\n0.291644 0.581374 0.874998 S\n0.286414 0.085982 0.125006 O\n0.286469 0.085994 0.625004 O\n0.713541 0.913980 0.374994 O\n0.713516 0.914013 0.875007 O\n0.968391 0.134828 0.375000 O\n0.968537 0.134784 0.875010 O\n0.031587 0.865128 0.125002 O\n0.031470 0.865233 0.624999 O\n0.524122 0.157472 0.374993 O\n0.524266 0.157515 0.875004 O\n0.475931 0.842542 0.125006 O\n0.475703 0.842479 0.625003 O\n0.429044 0.444910 0.125014 O\n0.428978 0.444928 0.625009 O\n0.570953 0.555056 0.374987 O\n0.571050 0.555099 0.874995 O\n0.162330 0.436720 0.375001 O\n0.162490 0.436718 0.875016 O\n0.837619 0.563277 0.125002 O\n0.837534 0.563296 0.624989 O\n0.780544 0.330843 0.038576 O\n0.780483 0.330873 0.538573 O\n0.780638 0.330836 0.211408 O\n0.780609 0.330834 0.711395 O\n0.219381 0.669147 0.288590 O\n0.219399 0.669176 0.788610 O\n0.219468 0.669156 0.461417 O\n0.219531 0.669143 0.961425 O\n",
"nsites": 52,
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"elements": [
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"B",
"S",
"O"
],
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"density": 2.7455598569123403,
"density_atomic": 0.07710186392630063,
"volume": 674.4324631335145,
"volume_molar": 7.810629280968336,
"formula_full": "Na12 Mn4 B4 S4 O28",
"formula_reduced": "Na3MnBSO7",
"formula_anonymous": "ABCD3E7",
"energy": -350.79771672000004,
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"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:35:44.918000Z",
"spacegroup": 11
},
{
"id": "mp-1178081",
"created_at": "2022-09-04T14:40:59.184785Z",
"structure_string": "Li12 Mn3 Co1 P4 C4 O28\n1.0\n6.587800 0.000000 0.000000\n0.000000 8.532466 0.000000\n0.000000 0.785992 9.973890\nLi Mn Co P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.908067 0.619479 Li\n0.000000 0.905095 0.119309 Li\n0.223394 0.726849 0.877010 Li\n0.776606 0.726849 0.877010 Li\n0.223309 0.725861 0.376337 Li\n0.776691 0.725861 0.376337 Li\n0.724629 0.272950 0.622296 Li\n0.275371 0.272950 0.622296 Li\n0.725154 0.273758 0.124409 Li\n0.274846 0.273758 0.124409 Li\n0.500000 0.093263 0.880260 Li\n0.500000 0.092251 0.379770 Li\n0.500000 0.659362 0.611255 Mn\n0.500000 0.659502 0.111138 Mn\n0.000000 0.340027 0.888783 Mn\n0.000000 0.334756 0.397071 Co\n0.000000 0.590277 0.637232 P\n0.000000 0.586999 0.141148 P\n0.500000 0.409465 0.860565 P\n0.500000 0.410015 0.359717 P\n0.500000 0.967086 0.648565 C\n0.500000 0.967029 0.148635 C\n0.000000 0.032797 0.851557 C\n0.000000 0.037735 0.351142 C\n0.500000 0.930075 0.525789 O\n0.000000 0.886694 0.821843 O\n0.500000 0.929905 0.025841 O\n0.500000 0.855622 0.745747 O\n0.000000 0.891705 0.321781 O\n0.500000 0.855656 0.245923 O\n0.184089 0.690520 0.584128 O\n0.815911 0.690520 0.584128 O\n0.183426 0.688977 0.088121 O\n0.816574 0.688977 0.088121 O\n0.500000 0.579577 0.905337 O\n0.000000 0.575525 0.794034 O\n0.500000 0.579779 0.405249 O\n0.000000 0.568672 0.298352 O\n0.500000 0.422904 0.703562 O\n0.000000 0.420757 0.590639 O\n0.500000 0.422828 0.202964 O\n0.000000 0.420211 0.090928 O\n0.316076 0.309927 0.914648 O\n0.683924 0.309927 0.914648 O\n0.686103 0.311561 0.413980 O\n0.313897 0.311561 0.413980 O\n0.000000 0.144138 0.754233 O\n0.500000 0.113064 0.677978 O\n0.000000 0.150850 0.255550 O\n0.000000 0.069479 0.974300 O\n0.500000 0.112938 0.178123 O\n0.000000 0.075087 0.474342 O\n",
"nsites": 52,
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"elements": [
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"Mn",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-Mn-O-P",
"density": 2.7455586287513754,
"density_atomic": 0.09275210981133597,
"volume": 560.6341473608686,
"volume_molar": 6.4927264428264095,
"formula_full": "Li12 Mn3 Co1 P4 C4 O28",
"formula_reduced": "Li12Mn3CoP4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -378.77885727,
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"energy_uncorrected": -352.90085727,
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"updated_at": "2021-11-28T01:35:08.640000Z",
"spacegroup": 6
},
{
"id": "mp-1190428",
"created_at": "2022-09-04T14:47:57.277127Z",
"structure_string": "Hg1 H10 C2 S2 O8\n1.0\n4.816511 0.053111 0.339300\n0.559522 6.444009 0.165387\n0.162796 0.046022 8.337377\nHg H C S O\n1 10 2 2 8\ndirect\n0.000000 0.000000 0.000000 Hg\n0.826133 0.344470 0.574234 H\n0.173867 0.655530 0.425766 H\n0.825589 0.067932 0.607665 H\n0.174411 0.932068 0.392335 H\n0.574124 0.207033 0.485868 H\n0.425876 0.792967 0.514132 H\n0.303601 0.319397 0.110958 H\n0.696399 0.680603 0.889042 H\n0.991248 0.371132 0.188782 H\n0.008752 0.628868 0.811218 H\n0.696542 0.214240 0.589739 C\n0.303458 0.785760 0.410261 C\n0.465428 0.258260 0.765587 S\n0.534572 0.741740 0.234413 S\n0.299622 0.073932 0.777152 O\n0.700378 0.926068 0.222848 O\n0.296450 0.455558 0.741442 O\n0.703550 0.544442 0.258558 O\n0.143054 0.257496 0.167572 O\n0.856946 0.742504 0.832428 O\n0.635197 0.266145 0.905115 O\n0.364803 0.733855 0.094885 O\n",
"nsites": 23,
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"elements": [
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"H",
"C",
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"O"
],
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"density": 2.7455578510748597,
"density_atomic": 0.0890981417147025,
"volume": 258.1423086650601,
"volume_molar": 6.758997038662433,
"formula_full": "Hg1 H10 C2 S2 O8",
"formula_reduced": "HgH10C2(SO4)2",
"formula_anonymous": "AB2C2D8E10",
"energy": -123.50829737,
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"spacegroup": 2
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{
"id": "mp-17816",
"created_at": "2022-09-04T14:41:53.858664Z",
"structure_string": "Na20 As4 O20\n1.0\n6.036954 0.000000 0.000000\n0.000000 6.504318 0.000000\n0.000000 0.000000 16.626942\nNa As O\n20 4 20\ndirect\n0.558502 0.750000 0.410667 Na\n0.558502 0.250000 0.089333 Na\n0.441498 0.250000 0.589333 Na\n0.441498 0.750000 0.910667 Na\n0.424069 0.500000 0.250000 Na\n0.575931 0.000000 0.750000 Na\n0.866079 0.494250 0.585381 Na\n0.866079 0.505750 0.914619 Na\n0.133921 0.994250 0.414619 Na\n0.133921 0.005750 0.085381 Na\n0.133921 0.505750 0.414619 Na\n0.133921 0.494250 0.085381 Na\n0.866079 0.005750 0.585381 Na\n0.866079 0.994250 0.914619 Na\n0.086744 0.750000 0.769930 Na\n0.086744 0.250000 0.730070 Na\n0.913256 0.250000 0.230070 Na\n0.913256 0.750000 0.269930 Na\n0.575931 0.500000 0.750000 Na\n0.424069 0.000000 0.250000 Na\n0.306622 0.750000 0.595940 As\n0.306622 0.250000 0.904060 As\n0.693378 0.250000 0.404060 As\n0.693378 0.750000 0.095940 As\n0.427012 0.750000 0.058173 O\n0.427012 0.250000 0.441827 O\n0.572988 0.250000 0.941827 O\n0.572988 0.750000 0.558173 O\n0.743717 0.250000 0.675853 O\n0.743717 0.750000 0.824147 O\n0.110715 0.750000 0.520121 O\n0.110715 0.250000 0.979879 O\n0.889285 0.250000 0.479879 O\n0.889285 0.750000 0.020121 O\n0.744330 0.464715 0.345050 O\n0.744330 0.535285 0.154950 O\n0.255670 0.964715 0.654950 O\n0.255670 0.035285 0.845050 O\n0.255670 0.535285 0.654950 O\n0.255670 0.464715 0.845050 O\n0.744330 0.035285 0.345050 O\n0.744330 0.964715 0.154950 O\n0.256283 0.750000 0.324147 O\n0.256283 0.250000 0.175853 O\n",
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"As",
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"formula_full": "Na20 As4 O20",
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"updated_at": "2021-11-28T01:35:31.234000Z",
"spacegroup": 57
},
{
"id": "mp-9069",
"created_at": "2022-09-04T14:39:41.428525Z",
"structure_string": "K4 Na2 Al2 As4\n1.0\n-3.264370 3.404934 7.563907\n3.264370 -3.404934 7.563907\n3.264370 3.404934 -7.563907\nK Na Al As\n4 2 2 4\ndirect\n0.083777 0.325143 0.758634 K\n0.433491 0.174857 0.258634 K\n0.916223 0.674857 0.241366 K\n0.566509 0.825143 0.741366 K\n0.500000 0.750000 0.250000 Na\n0.500000 0.250000 0.750000 Na\n0.000000 0.750000 0.750000 Al\n0.000000 0.250000 0.250000 Al\n0.106193 0.905768 0.200425 As\n0.893807 0.094232 0.799575 As\n0.294657 0.594232 0.700425 As\n0.705343 0.405768 0.299575 As\n",
"nsites": 12,
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"elements": [
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"Al",
"As"
],
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"density": 2.745535058209429,
"density_atomic": 0.03568346325550948,
"volume": 336.29022816744714,
"volume_molar": 16.876559085307363,
"formula_full": "K4 Na2 Al2 As4",
"formula_reduced": "K2NaAlAs2",
"formula_anonymous": "ABC2D2",
"energy": -40.03715386,
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"updated_at": "2021-11-28T01:34:26.505000Z",
"spacegroup": 72
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{
"id": "mp-26425",
"created_at": "2022-09-04T14:40:36.360606Z",
"structure_string": "Li6 Cr4 P10 O32\n1.0\n7.095236 0.000000 0.000000\n0.000000 5.137365 0.000000\n0.000000 0.545023 17.776699\nLi Cr P O\n6 4 10 32\ndirect\n0.328540 0.735523 0.037096 Li\n0.671460 0.264477 0.962904 Li\n0.023941 0.500000 0.750000 Li\n0.671460 0.735523 0.537096 Li\n0.328540 0.264477 0.462904 Li\n0.976059 0.500000 0.250000 Li\n0.167380 0.261238 0.912549 Cr\n0.167380 0.738762 0.587451 Cr\n0.832620 0.261238 0.412549 Cr\n0.832620 0.738762 0.087451 Cr\n0.869549 0.220156 0.591900 P\n0.466750 0.272255 0.623792 P\n0.246123 0.000000 0.750000 P\n0.466750 0.727745 0.876208 P\n0.130451 0.220156 0.091900 P\n0.533250 0.272255 0.123792 P\n0.753877 0.000000 0.250000 P\n0.869549 0.779844 0.908100 P\n0.130451 0.779844 0.408100 P\n0.533250 0.727745 0.376208 P\n0.805918 0.378516 0.520942 O\n0.908019 0.066067 0.926063 O\n0.392992 0.900109 0.936373 O\n0.805918 0.621484 0.979058 O\n0.194082 0.378516 0.020942 O\n0.607008 0.099891 0.063627 O\n0.091981 0.933933 0.073937 O\n0.559452 0.563518 0.109414 O\n0.986328 0.356243 0.139640 O\n0.319409 0.211243 0.145711 O\n0.863290 0.826489 0.198881 O\n0.617283 0.194336 0.205344 O\n0.617283 0.805664 0.294656 O\n0.863290 0.173511 0.301119 O\n0.319409 0.788757 0.354289 O\n0.986328 0.643757 0.360360 O\n0.559452 0.436482 0.390586 O\n0.013672 0.643757 0.860360 O\n0.607008 0.900109 0.436373 O\n0.194082 0.621484 0.479058 O\n0.091981 0.066067 0.426063 O\n0.392992 0.099891 0.563627 O\n0.908019 0.933933 0.573937 O\n0.440548 0.563518 0.609414 O\n0.013672 0.356243 0.639640 O\n0.680591 0.211243 0.645711 O\n0.136710 0.826489 0.698881 O\n0.382717 0.194336 0.705344 O\n0.382717 0.805664 0.794656 O\n0.136710 0.173511 0.801119 O\n0.680591 0.788757 0.854289 O\n0.440548 0.436482 0.890586 O\n",
"nsites": 52,
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"elements": [
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"P",
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],
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"volume": 647.9752037688047,
"volume_molar": 7.504226704010432,
"formula_full": "Li6 Cr4 P10 O32",
"formula_reduced": "Li3Cr2P5O16",
"formula_anonymous": "A2B3C5D16",
"energy": -398.02830474,
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"spacegroup": 13
},
{
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