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{
"id": "mp-1225035",
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"structure_string": "La2 P4 H88 C28 N14 Cl8 O4\n1.0\n5.547991 9.012153 0.000000\n-5.547991 9.012153 0.000000\n0.000000 2.645126 16.130042\nLa P H C N Cl O\n2 4 88 28 14 8 4\ndirect\n0.256109 0.749017 0.751783 La\n0.749017 0.256109 0.251783 La\n0.870436 0.850301 0.854127 P\n0.147930 0.130099 0.645730 P\n0.130099 0.147930 0.145730 P\n0.850301 0.870436 0.354127 P\n0.558828 0.185970 0.846021 H\n0.812483 0.442224 0.653376 H\n0.442224 0.812483 0.153376 H\n0.185970 0.558828 0.346021 H\n0.820602 0.138195 0.929988 H\n0.861274 0.180051 0.569458 H\n0.180051 0.861274 0.069458 H\n0.138195 0.820602 0.429988 H\n0.776340 0.221129 0.828129 H\n0.776945 0.225332 0.670812 H\n0.225332 0.776945 0.170812 H\n0.221129 0.776340 0.328129 H\n0.916962 0.593353 0.753227 H\n0.405836 0.081611 0.747181 H\n0.081611 0.405836 0.247181 H\n0.593353 0.916962 0.253227 H\n0.696478 0.981997 0.722787 H\n0.017491 0.303488 0.777270 H\n0.303488 0.017491 0.277270 H\n0.981997 0.696478 0.222787 H\n0.572653 0.010810 0.868678 H\n0.987923 0.428122 0.631043 H\n0.428122 0.987923 0.131043 H\n0.010810 0.572653 0.368678 H\n0.336660 0.470807 0.085932 H\n0.586718 0.569812 0.448076 H\n0.569812 0.586718 0.948076 H\n0.470807 0.336660 0.585933 H\n0.740801 0.622001 0.792887 H\n0.377667 0.257637 0.707886 H\n0.257637 0.377667 0.207886 H\n0.622001 0.740801 0.292887 H\n0.872419 0.586106 0.862626 H\n0.413635 0.126195 0.637869 H\n0.126195 0.413635 0.137869 H\n0.586106 0.872419 0.362626 H\n0.441942 0.563462 0.088540 H\n0.441895 0.633661 0.385356 H\n0.633661 0.441895 0.885356 H\n0.563462 0.441942 0.588540 H\n0.768368 0.676911 0.038301 H\n0.322465 0.231271 0.461702 H\n0.231271 0.322465 0.961702 H\n0.676911 0.768368 0.538301 H\n0.093020 0.707795 0.956630 H\n0.291814 0.907577 0.543804 H\n0.907577 0.291814 0.043804 H\n0.707795 0.093020 0.456630 H\n0.943793 0.072094 0.841773 H\n0.926129 0.057340 0.658218 H\n0.057340 0.926129 0.158218 H\n0.072094 0.943793 0.341773 H\n0.649792 0.844072 0.708097 H\n0.155497 0.349983 0.791795 H\n0.349983 0.155497 0.291795 H\n0.844072 0.649792 0.208097 H\n0.320762 0.615421 0.008883 H\n0.419240 0.710341 0.481227 H\n0.710341 0.419240 0.981227 H\n0.615421 0.320762 0.508883 H\n0.596799 0.097595 0.947288 H\n0.900417 0.403940 0.552463 H\n0.403940 0.900417 0.052463 H\n0.097595 0.596799 0.447288 H\n0.972732 0.824702 0.031102 H\n0.175045 0.027316 0.468971 H\n0.027316 0.175045 0.968971 H\n0.824702 0.972732 0.531102 H\n0.701773 0.865051 0.034515 H\n0.134256 0.298498 0.465458 H\n0.298498 0.134256 0.965458 H\n0.865051 0.701773 0.534515 H\n0.008220 0.641775 0.041851 H\n0.357964 0.992082 0.458332 H\n0.992082 0.357964 0.958332 H\n0.641775 0.008220 0.541851 H\n0.666989 0.786338 0.955608 H\n0.212708 0.333146 0.544538 H\n0.333146 0.212708 0.044538 H\n0.786338 0.666989 0.455608 H\n0.822209 0.830757 0.671001 H\n0.168865 0.177513 0.829079 H\n0.177513 0.168865 0.329079 H\n0.830757 0.822209 0.171001 H\n0.454635 0.410209 0.947076 H\n0.410209 0.454635 0.447076 H\n0.558603 0.327711 0.029408 H\n0.327711 0.558603 0.529408 H\n0.746768 0.773742 0.996343 C\n0.225507 0.253391 0.503669 C\n0.253391 0.225507 0.003669 C\n0.773742 0.746768 0.496343 C\n0.994275 0.733366 0.996620 C\n0.266257 0.005998 0.503493 C\n0.005998 0.266257 0.003493 C\n0.733367 0.994275 0.496620 C\n0.616378 0.082233 0.880400 C\n0.916355 0.384637 0.619199 C\n0.384637 0.916355 0.119199 C\n0.082233 0.616378 0.380400 C\n0.736075 0.867205 0.721203 C\n0.132275 0.263624 0.778909 C\n0.263624 0.132275 0.278909 C\n0.867205 0.736075 0.221203 C\n0.832170 0.639570 0.802889 C\n0.359839 0.166503 0.697560 C\n0.166503 0.359839 0.197560 C\n0.639570 0.832170 0.302889 C\n0.831170 0.118463 0.864175 C\n0.880068 0.169751 0.635367 C\n0.169751 0.880068 0.135367 C\n0.118463 0.831170 0.364175 C\n0.392831 0.526858 0.048186 C\n0.471243 0.613070 0.449181 C\n0.613070 0.471243 0.949181 C\n0.526858 0.392831 0.548186 C\n0.878192 0.760971 0.946968 N\n0.238288 0.122206 0.553098 N\n0.122206 0.238288 0.053098 N\n0.760971 0.878192 0.446968 N\n0.768142 0.024791 0.852843 N\n0.973835 0.232729 0.646992 N\n0.232729 0.973835 0.146992 N\n0.024791 0.768142 0.352843 N\n0.786814 0.792955 0.801459 N\n0.206426 0.212456 0.698710 N\n0.212456 0.206426 0.198710 N\n0.792955 0.786814 0.301459 N\n0.505931 0.423964 0.993188 N\n0.423964 0.505931 0.493188 N\n0.337357 0.475310 0.839430 Cl\n0.519459 0.667720 0.664539 Cl\n0.667720 0.519459 0.164539 Cl\n0.475310 0.337357 0.339430 Cl\n0.165764 0.663222 0.617792 Cl\n0.329663 0.845570 0.878292 Cl\n0.845570 0.329663 0.378292 Cl\n0.663222 0.165764 0.117792 Cl\n0.019832 0.826528 0.820776 O\n0.170931 0.980576 0.678220 O\n0.980576 0.170931 0.178220 O\n0.826528 0.019832 0.320776 O\n",
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"elements": [
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],
"chemical_system": "C-Cl-H-La-N-O-P",
"density": 1.4108241823424266,
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"volume_molar": 6.563250569640629,
"formula_full": "La2 P4 H88 C28 N14 Cl8 O4",
"formula_reduced": "LaP2H44C14N7(Cl2O)2",
"formula_anonymous": "AB2C2D4E7F14G44",
"energy": -809.4292381500001,
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"updated_at": "2021-11-28T01:37:48.162000Z",
"spacegroup": 9
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{
"id": "mp-560581",
"created_at": "2022-09-04T14:43:45.342487Z",
"structure_string": "Li4 Be4 H32 C4 N4 O4 F16\n1.0\n4.920411 0.000000 0.000000\n0.000000 10.132170 0.000000\n0.000000 2.313224 12.466353\nLi Be H C N O F\n4 4 32 4 4 4 16\ndirect\n0.315140 0.853098 0.495860 Li\n0.684860 0.146902 0.504140 Li\n0.815140 0.646902 0.504140 Li\n0.184860 0.353098 0.495860 Li\n0.192631 0.126919 0.368138 Be\n0.692631 0.373081 0.631862 Be\n0.807369 0.873081 0.631862 Be\n0.307369 0.626919 0.368138 Be\n0.756246 0.923820 0.099875 H\n0.935590 0.051767 0.151585 H\n0.243754 0.076180 0.900125 H\n0.385252 0.168334 0.717386 H\n0.572264 0.043761 0.159713 H\n0.956016 0.838841 0.276211 H\n0.778260 0.954703 0.328838 H\n0.900241 0.249485 0.986338 H\n0.427736 0.956239 0.840287 H\n0.885252 0.331666 0.282614 H\n0.456016 0.661159 0.723789 H\n0.278260 0.545297 0.671162 H\n0.736659 0.257578 0.876766 H\n0.256246 0.576180 0.900125 H\n0.543984 0.338841 0.276211 H\n0.564410 0.551767 0.151585 H\n0.263341 0.742422 0.123234 H\n0.927736 0.543761 0.159713 H\n0.114748 0.668334 0.717386 H\n0.599759 0.749485 0.986338 H\n0.743754 0.423820 0.099875 H\n0.435590 0.448233 0.848415 H\n0.236659 0.242422 0.123234 H\n0.043984 0.161159 0.723789 H\n0.221740 0.045297 0.671162 H\n0.721740 0.454703 0.328838 H\n0.064410 0.948233 0.848415 H\n0.400241 0.250515 0.013662 H\n0.763341 0.757578 0.876766 H\n0.099759 0.750515 0.013662 H\n0.614748 0.831666 0.282614 H\n0.072264 0.456239 0.840287 H\n0.759324 0.984961 0.162619 C\n0.240676 0.015039 0.837381 C\n0.740676 0.484961 0.162619 C\n0.259324 0.515039 0.837381 C\n0.721265 0.396156 0.269766 N\n0.278735 0.603844 0.730234 N\n0.778735 0.896156 0.269766 N\n0.221265 0.103844 0.730234 N\n0.714730 0.250222 0.954827 O\n0.285270 0.749778 0.045173 O\n0.785270 0.750222 0.954827 O\n0.214730 0.249778 0.045173 O\n0.693822 0.015482 0.629547 F\n0.743351 0.769974 0.737871 F\n0.256649 0.230026 0.262129 F\n0.683211 0.813002 0.535337 F\n0.756649 0.269974 0.737871 F\n0.624506 0.617941 0.381682 F\n0.183211 0.686998 0.464663 F\n0.875494 0.117941 0.381682 F\n0.306178 0.984518 0.370453 F\n0.375494 0.382059 0.618318 F\n0.124506 0.882059 0.618318 F\n0.243351 0.730026 0.262129 F\n0.316789 0.186998 0.464663 F\n0.806178 0.515482 0.629547 F\n0.816789 0.313002 0.535337 F\n0.193822 0.484518 0.370453 F\n",
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"formula_full": "Li4 Be4 H32 C4 N4 O4 F16",
"formula_reduced": "LiBeH8CNOF4",
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"energy": -361.25025887,
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"spacegroup": 14
},
{
"id": "mp-721086",
"created_at": "2022-09-04T14:40:24.688612Z",
"structure_string": "Li2 Cu1 P6 H20 C2 N6 O22\n1.0\n7.627932 0.000000 0.000000\n-2.894884 -8.886093 0.000000\n-3.187426 0.202329 -9.025989\nLi Cu P H C N O\n2 1 6 20 2 6 22\ndirect\n0.173786 0.941032 0.848616 Li\n0.826214 0.058968 0.151384 Li\n0.500000 0.500000 0.500000 Cu\n0.326299 0.201621 0.655451 P\n0.673701 0.798379 0.344549 P\n0.569571 0.003197 0.797104 P\n0.430429 0.996803 0.202896 P\n0.723517 0.820114 0.656076 P\n0.276483 0.179886 0.343924 P\n0.859129 0.709206 0.953496 H\n0.140871 0.290794 0.046504 H\n0.190778 0.274087 0.883902 H\n0.809222 0.725913 0.116098 H\n0.678763 0.509545 0.235344 H\n0.321237 0.490455 0.764656 H\n0.633540 0.331563 0.164618 H\n0.366460 0.668437 0.835382 H\n0.721918 0.308449 0.955788 H\n0.278082 0.691551 0.044212 H\n0.795589 0.464916 0.855699 H\n0.204411 0.535084 0.144301 H\n0.795137 0.228568 0.410590 H\n0.204863 0.771432 0.589410 H\n0.078498 0.803321 0.430745 H\n0.921502 0.196679 0.569255 H\n0.163019 0.597182 0.397133 H\n0.836981 0.402818 0.602867 H\n0.100551 0.424987 0.368980 H\n0.899449 0.575013 0.631020 H\n0.757700 0.508505 0.050721 C\n0.242300 0.491495 0.949279 C\n0.812460 0.658614 0.039053 N\n0.187540 0.341386 0.960947 N\n0.302306 0.554857 0.836240 N\n0.697694 0.445143 0.163760 N\n0.765987 0.421756 0.950128 N\n0.234013 0.578244 0.049872 N\n0.805761 0.864235 0.254292 O\n0.194239 0.135765 0.745708 O\n0.383109 0.370913 0.641742 O\n0.616891 0.629087 0.358258 O\n0.526024 0.156291 0.717958 O\n0.473976 0.843709 0.282042 O\n0.779414 0.878406 0.506954 O\n0.220586 0.121594 0.493046 O\n0.379729 0.883820 0.788423 O\n0.620271 0.116180 0.211577 O\n0.271760 0.949754 0.059153 O\n0.728240 0.050246 0.940847 O\n0.658176 0.962410 0.678659 O\n0.341824 0.037590 0.321341 O\n0.095119 0.187557 0.223356 O\n0.904881 0.812443 0.776644 O\n0.453735 0.317644 0.379205 O\n0.546265 0.682356 0.620795 O\n0.105919 0.722090 0.497414 O\n0.894081 0.277910 0.502586 O\n0.186727 0.519049 0.346836 O\n0.813273 0.480951 0.653164 O\n",
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"formula_full": "Li2 Cu1 P6 H20 C2 N6 O22",
"formula_reduced": "Li2CuP6H20C2(N3O11)2",
"formula_anonymous": "AB2C2D6E6F20G22",
"energy": -378.28981228,
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"updated_at": "2021-11-28T01:34:54.804000Z",
"spacegroup": 2
},
{
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"energy_uncorrected": -276.7606912,
"band_gap": 4.114,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9943694,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.940000Z",
"spacegroup": 4
},
{
"id": "mp-1201453",
"created_at": "2022-09-04T14:47:59.605739Z",
"structure_string": "Mn2 Zn2 H44 C10 N20 Cl8 O12\n1.0\n7.820631 0.000000 0.000000\n-2.651868 12.245170 0.000000\n-3.086507 -5.430898 12.432448\nMn Zn H C N Cl O\n2 2 44 10 20 8 12\ndirect\n0.972573 0.773999 0.749275 Mn\n0.027427 0.226001 0.250725 Mn\n0.538215 0.277832 0.699424 Zn\n0.461785 0.722168 0.300576 Zn\n0.022252 0.785807 0.383920 H\n0.977748 0.214193 0.616080 H\n0.889572 0.862003 0.449984 H\n0.110428 0.137997 0.550016 H\n0.222238 0.719015 0.601360 H\n0.777762 0.280985 0.398640 H\n0.218833 0.706541 0.471549 H\n0.781167 0.293459 0.528451 H\n0.470922 0.909853 0.810801 H\n0.529078 0.090147 0.189199 H\n0.475494 0.000591 0.741380 H\n0.524506 0.999409 0.258620 H\n0.796377 0.910085 0.623801 H\n0.203623 0.089915 0.376199 H\n0.647629 0.997742 0.633801 H\n0.352371 0.002258 0.366199 H\n0.483025 0.556871 0.768891 H\n0.516975 0.443129 0.231109 H\n0.530040 0.692345 0.754745 H\n0.469960 0.307655 0.245255 H\n0.030841 0.545932 0.775407 H\n0.969159 0.454068 0.224593 H\n0.193733 0.469448 0.773057 H\n0.806267 0.530552 0.226943 H\n0.278079 0.114067 0.062502 H\n0.721921 0.885933 0.937498 H\n0.339227 0.219126 0.012968 H\n0.660773 0.780874 0.987032 H\n0.141022 0.022500 0.739825 H\n0.858978 0.977500 0.260175 H\n0.273827 0.168510 0.830699 H\n0.726173 0.831490 0.169301 H\n0.933634 0.620045 0.054455 H\n0.066366 0.379955 0.945545 H\n0.774424 0.540473 0.924976 H\n0.225576 0.459527 0.075024 H\n0.162521 0.792488 0.090113 H\n0.837479 0.207512 0.909887 H\n0.168631 0.847159 0.989142 H\n0.831369 0.152841 0.010858 H\n0.723243 0.539574 0.611597 H\n0.276757 0.460426 0.388403 H\n0.731143 0.618689 0.544932 H\n0.268857 0.381311 0.455068 H\n0.056422 0.800517 0.539486 C\n0.943578 0.199483 0.460514 C\n0.664288 0.910452 0.734796 C\n0.335712 0.089548 0.265204 C\n0.269785 0.630683 0.760783 C\n0.730215 0.369317 0.239217 C\n0.211931 0.047642 0.898588 C\n0.788069 0.952358 0.101412 C\n0.964608 0.691324 0.942581 C\n0.035392 0.308676 0.057419 C\n0.986528 0.819129 0.451446 N\n0.013472 0.180871 0.548554 N\n0.179068 0.739621 0.537397 N\n0.820932 0.260379 0.462603 N\n0.545689 0.958651 0.780139 N\n0.454311 0.041349 0.219861 N\n0.716205 0.949115 0.663499 N\n0.283795 0.050885 0.336501 N\n0.443712 0.628704 0.767081 N\n0.556288 0.371296 0.232919 N\n0.149987 0.536502 0.761485 N\n0.850013 0.463498 0.238515 N\n0.304028 0.131473 0.999905 N\n0.695972 0.868527 0.000095 N\n0.206113 0.082964 0.816945 N\n0.793887 0.917036 0.183055 N\n0.879101 0.614359 0.978558 N\n0.120899 0.385641 0.021442 N\n0.116835 0.781335 0.011873 N\n0.883165 0.218665 0.988127 N\n0.510436 0.371173 0.581716 Cl\n0.489564 0.628827 0.418284 Cl\n0.373109 0.080767 0.608181 Cl\n0.626891 0.919233 0.391819 Cl\n0.845603 0.292962 0.759816 Cl\n0.154397 0.707038 0.240184 Cl\n0.441104 0.367911 0.839736 Cl\n0.558896 0.632089 0.160264 Cl\n0.007915 0.841404 0.623515 O\n0.992085 0.158596 0.376485 O\n0.726944 0.836297 0.764395 O\n0.273056 0.163703 0.235605 O\n0.223145 0.720299 0.753698 O\n0.776855 0.279701 0.246302 O\n0.140393 0.939797 0.883506 O\n0.859607 0.060203 0.116494 O\n0.899505 0.677257 0.845025 O\n0.100495 0.322743 0.154975 O\n0.803488 0.608523 0.606821 O\n0.196512 0.391477 0.393179 O\n",
"nsites": 98,
"nelements": 7,
"elements": [
"Mn",
"Zn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O-Zn",
"density": 1.6191277305227554,
"density_atomic": 0.08231193482561111,
"volume": 1190.5928369637545,
"volume_molar": 7.316242502085164,
"formula_full": "Mn2 Zn2 H44 C10 N20 Cl8 O12",
"formula_reduced": "MnZnH22C5N10(Cl2O3)2",
"formula_anonymous": "ABC4D5E6F10G22",
"energy": -589.02075794,
"energy_per_atom": -6.010415897346938,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.30875794,
"band_gap": 4.0945,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9995307,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.223000Z",
"spacegroup": 2
}
]
}