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{
"id": "mp-1200938",
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"structure_string": "Re2 H36 C12\n1.0\n0.000000 -6.457285 0.000000\n6.248001 -3.228642 -2.829545\n6.212012 -3.228642 8.738444\nRe H C\n2 36 12\ndirect\n0.608017 0.738870 0.246582 Re\n0.406531 0.238870 0.746582 Re\n0.604327 0.820125 0.471942 H\n0.103606 0.320125 0.971942 H\n0.631560 0.569663 0.488732 H\n0.310044 0.069663 0.988732 H\n0.881473 0.634737 0.422908 H\n0.060881 0.134737 0.922908 H\n0.276830 0.000255 0.393377 H\n0.329537 0.500255 0.893377 H\n0.159945 0.996123 0.267890 H\n0.576041 0.496123 0.767890 H\n0.185111 0.802749 0.405375 H\n0.606765 0.302749 0.905375 H\n0.604833 0.068713 0.301389 H\n0.025064 0.568713 0.801389 H\n0.839077 0.995713 0.170782 H\n0.994428 0.495713 0.670782 H\n0.545914 0.123206 0.145753 H\n0.185127 0.623206 0.645753 H\n0.857452 0.365124 0.189719 H\n0.587705 0.865124 0.689719 H\n0.002427 0.416441 0.282864 H\n0.298268 0.916441 0.782864 H\n0.752348 0.353526 0.356801 H\n0.537325 0.853526 0.856801 H\n0.521816 0.519964 0.122135 H\n0.836085 0.019964 0.622135 H\n0.302148 0.572506 0.261128 H\n0.864218 0.072506 0.761128 H\n0.292001 0.759029 0.120062 H\n0.828907 0.259029 0.620062 H\n0.804076 0.630321 0.012584 H\n0.553019 0.130321 0.512584 H\n0.742282 0.890417 0.992096 H\n0.375205 0.390417 0.492096 H\n0.978015 0.711522 0.066858 H\n0.243605 0.211522 0.566858 H\n0.692187 0.688265 0.428180 C\n0.191367 0.188265 0.928180 C\n0.268685 0.903555 0.339797 C\n0.487963 0.403555 0.839797 C\n0.656497 0.012478 0.212920 C\n0.118104 0.512478 0.712920 C\n0.832035 0.432652 0.269684 C\n0.465629 0.932652 0.769684 C\n0.409743 0.634982 0.178621 C\n0.776654 0.134982 0.678621 C\n0.799605 0.745162 0.055719 C\n0.399514 0.245162 0.555719 C\n",
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"spacegroup": 9
},
{
"id": "mp-728783",
"created_at": "2022-09-04T14:47:09.225691Z",
"structure_string": "Na2 Cd8 Ge10 O30\n1.0\n7.246691 0.000000 0.000000\n-0.643542 8.109982 0.000000\n-0.663180 -3.652971 11.796833\nNa Cd Ge O\n2 8 10 30\ndirect\n0.627899 0.827193 0.362229 Na\n0.372101 0.172807 0.637771 Na\n0.936654 0.904960 0.850242 Cd\n0.063346 0.095040 0.149758 Cd\n0.870456 0.688865 0.555148 Cd\n0.129544 0.311135 0.444852 Cd\n0.828737 0.462686 0.264428 Cd\n0.171263 0.537314 0.735572 Cd\n0.729608 0.262164 0.976831 Cd\n0.270392 0.737836 0.023169 Cd\n0.574443 0.037083 0.169133 Ge\n0.425557 0.962917 0.830867 Ge\n0.639942 0.241450 0.445216 Ge\n0.360058 0.758550 0.554784 Ge\n0.688148 0.497577 0.772899 Ge\n0.311852 0.502423 0.227101 Ge\n0.779077 0.688124 0.044525 Ge\n0.220923 0.311876 0.955475 Ge\n0.875504 0.150984 0.647819 Ge\n0.124496 0.849016 0.352181 Ge\n0.556567 0.077247 0.318147 O\n0.443433 0.922753 0.681853 O\n0.966281 0.823948 0.024291 O\n0.033719 0.176052 0.975709 O\n0.865700 0.623672 0.732979 O\n0.134300 0.376328 0.267021 O\n0.708006 0.101659 0.527300 O\n0.291994 0.898341 0.472700 O\n0.826229 0.387127 0.436359 O\n0.173771 0.612873 0.563641 O\n0.753866 0.180144 0.148739 O\n0.246134 0.819856 0.851261 O\n0.632852 0.579918 0.916466 O\n0.367148 0.420082 0.083534 O\n0.621624 0.811385 0.135176 O\n0.378376 0.188615 0.864824 O\n0.922237 0.961374 0.678075 O\n0.077763 0.038626 0.321925 O\n0.759156 0.285683 0.765280 O\n0.240844 0.714317 0.234720 O\n0.566016 0.681277 0.497535 O\n0.433984 0.318723 0.502465 O\n0.925406 0.733204 0.378738 O\n0.074594 0.266796 0.621262 O\n0.645147 0.979489 0.900484 O\n0.354853 0.020511 0.099516 O\n0.837622 0.516541 0.093909 O\n0.162378 0.483459 0.906091 O\n0.527452 0.522016 0.305535 O\n0.472548 0.477984 0.694465 O\n",
"nsites": 50,
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"elements": [
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"formula_full": "Na2 Cd8 Ge10 O30",
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"spacegroup": 2
},
{
"id": "mp-1211791",
"created_at": "2022-09-04T14:47:08.612373Z",
"structure_string": "Lu4 S6 O40\n1.0\n0.000000 -6.497794 0.000000\n-6.516118 3.248897 1.275764\n-0.335666 0.000000 -18.245201\nLu S O\n4 6 40\ndirect\n0.812181 0.665339 0.603949 Lu\n0.187819 0.334661 0.396051 Lu\n0.146841 0.334661 0.896051 Lu\n0.853159 0.665339 0.103949 Lu\n0.758254 0.572290 0.911275 S\n0.241746 0.427710 0.088725 S\n0.185964 0.427710 0.588725 S\n0.814036 0.572290 0.411275 S\n0.700364 0.000000 0.750000 S\n0.299636 0.000000 0.250000 S\n0.333157 0.592590 0.816814 O\n0.666843 0.407410 0.183186 O\n0.740567 0.407410 0.683186 O\n0.259433 0.592590 0.316814 O\n0.317576 0.681509 0.932261 O\n0.682424 0.318491 0.067739 O\n0.636067 0.318491 0.567739 O\n0.363933 0.681509 0.432261 O\n0.520571 0.408181 0.887923 O\n0.479429 0.591819 0.112077 O\n0.112390 0.591819 0.612077 O\n0.887610 0.408181 0.387923 O\n0.769239 0.684675 0.987005 O\n0.230761 0.315325 0.012995 O\n0.084564 0.315325 0.512995 O\n0.915436 0.684675 0.487005 O\n0.518204 0.913448 0.801979 O\n0.481796 0.086552 0.198021 O\n0.604756 0.086552 0.698021 O\n0.395244 0.913448 0.301979 O\n0.817514 0.704505 0.853577 O\n0.182486 0.295495 0.146423 O\n0.113009 0.295495 0.646423 O\n0.886991 0.704505 0.353577 O\n0.439888 0.528798 0.586960 O\n0.560112 0.471202 0.413040 O\n0.911091 0.471202 0.913040 O\n0.088909 0.528798 0.086960 O\n0.114763 0.999509 0.865633 O\n0.885237 0.000491 0.134367 O\n0.115254 0.000491 0.634367 O\n0.884746 0.999509 0.365633 O\n0.786405 0.931448 0.567215 O\n0.213595 0.068552 0.432785 O\n0.854956 0.068552 0.932785 O\n0.145044 0.931448 0.067215 O\n0.752580 0.836294 0.708780 O\n0.247420 0.163706 0.291220 O\n0.916287 0.163706 0.791220 O\n0.083713 0.836294 0.208780 O\n",
"nsites": 50,
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"elements": [
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],
"chemical_system": "Lu-O-S",
"density": 3.281777673151513,
"density_atomic": 0.06449186970649871,
"volume": 775.2915247696967,
"volume_molar": 9.33782938439628,
"formula_full": "Lu4 S6 O40",
"formula_reduced": "Lu2S3O20",
"formula_anonymous": "A2B3C20",
"energy": -298.43832573000003,
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"updated_at": "2021-11-28T01:37:55.437000Z",
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{
"id": "mp-1176765",
"created_at": "2022-09-04T14:47:14.255153Z",
"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n6.702686 0.000000 0.000000\n0.000000 10.389590 0.000000\n0.000000 5.177042 9.155931\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.250000 0.905014 0.175366 Na\n0.009986 0.262261 0.990961 Na\n0.490014 0.262261 0.990961 Na\n0.999171 0.737598 0.504341 Na\n0.500829 0.737598 0.504341 Na\n0.509986 0.737739 0.009039 Na\n0.990014 0.737739 0.009039 Na\n0.499171 0.262402 0.495659 Na\n0.000829 0.262402 0.495659 Na\n0.750000 0.094986 0.824634 Na\n0.750000 0.538031 0.820355 Mn\n0.750000 0.039530 0.317169 Mn\n0.250000 0.461969 0.179645 Mn\n0.250000 0.960470 0.682831 Mn\n0.250000 0.609235 0.810652 P\n0.250000 0.108909 0.310454 P\n0.750000 0.390765 0.189348 P\n0.750000 0.891091 0.689546 P\n0.750000 0.414591 0.654564 C\n0.750000 0.924687 0.141623 C\n0.250000 0.585409 0.345436 C\n0.250000 0.075313 0.858377 C\n0.250000 0.663010 0.409058 O\n0.250000 0.137842 0.937627 O\n0.750000 0.345105 0.799652 O\n0.750000 0.849796 0.284234 O\n0.750000 0.556749 0.590455 O\n0.750000 0.068844 0.080701 O\n0.061411 0.524386 0.806368 O\n0.438589 0.524386 0.806368 O\n0.065289 0.023483 0.300374 O\n0.434711 0.023483 0.300374 O\n0.250000 0.269154 0.172961 O\n0.750000 0.374305 0.050627 O\n0.250000 0.767415 0.671450 O\n0.750000 0.876783 0.550118 O\n0.250000 0.625695 0.949373 O\n0.750000 0.730846 0.827039 O\n0.250000 0.123217 0.449882 O\n0.750000 0.232585 0.328550 O\n0.561411 0.475614 0.193632 O\n0.938589 0.475614 0.193632 O\n0.565289 0.976517 0.699626 O\n0.934711 0.976517 0.699626 O\n0.250000 0.443251 0.409545 O\n0.250000 0.931156 0.919299 O\n0.250000 0.654895 0.200348 O\n0.250000 0.150204 0.715766 O\n0.750000 0.336990 0.590942 O\n0.750000 0.862158 0.062373 O\n",
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"formula_full": "Na10 Mn4 P4 C4 O28",
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"spacegroup": 11
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{
"id": "mp-1224238",
"created_at": "2022-09-04T14:47:08.964893Z",
"structure_string": "K4 Mg2 H16 S4 O24\n1.0\n5.914470 4.877722 -0.550379\n5.914470 -4.877722 -0.550379\n-0.001550 0.000000 -10.040658\nK Mg H S O\n4 2 16 4 24\ndirect\n0.095678 0.564383 0.249415 K\n0.570669 0.095119 0.246874 K\n0.904881 0.429331 0.753126 K\n0.435617 0.904322 0.750585 K\n0.000050 0.999950 0.000000 Mg\n0.500556 0.499444 0.500000 Mg\n0.219430 0.666790 0.961856 H\n0.666757 0.219723 0.961500 H\n0.780277 0.333243 0.038500 H\n0.333210 0.780570 0.038144 H\n0.055142 0.050812 0.726883 H\n0.949188 0.944858 0.273117 H\n0.924123 0.916488 0.742217 H\n0.083512 0.075877 0.257783 H\n0.285920 0.546629 0.727210 H\n0.546585 0.284220 0.727300 H\n0.715780 0.453415 0.272700 H\n0.453371 0.714080 0.272790 H\n0.186291 0.656878 0.608011 H\n0.657328 0.186394 0.607103 H\n0.813606 0.342672 0.392897 H\n0.343122 0.813709 0.391989 H\n0.795506 0.789865 0.527161 S\n0.210135 0.204494 0.472839 S\n0.295009 0.294958 0.954077 S\n0.705042 0.704991 0.045923 S\n0.828808 0.828931 0.058941 O\n0.171069 0.171192 0.941059 O\n0.983659 0.988573 0.793782 O\n0.011427 0.016341 0.206218 O\n0.307166 0.614351 0.641105 O\n0.615143 0.306181 0.641686 O\n0.693819 0.384857 0.358314 O\n0.385649 0.692834 0.358895 O\n0.335469 0.329648 0.439288 O\n0.670352 0.664531 0.560712 O\n0.216700 0.783300 0.000000 O\n0.783099 0.216901 0.000000 O\n0.219330 0.470584 0.884025 O\n0.470764 0.219230 0.884395 O\n0.780770 0.529236 0.115605 O\n0.529416 0.780670 0.115975 O\n0.318862 0.319088 0.095169 O\n0.680912 0.681138 0.904831 O\n0.963824 0.717756 0.594661 O\n0.714973 0.964326 0.581758 O\n0.035674 0.285027 0.418242 O\n0.282244 0.036176 0.405339 O\n0.829966 0.809081 0.379261 O\n0.190919 0.170034 0.620739 O\n",
"nsites": 50,
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"volume": 579.3370276974483,
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"formula_full": "K4 Mg2 H16 S4 O24",
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{
"id": "mp-694945",
"created_at": "2022-09-04T14:47:13.645217Z",
"structure_string": "Ba3 La7 Mn2 Co8 O30\n1.0\n3.913617 0.000000 0.000000\n0.000000 8.742713 0.000000\n0.000000 0.111839 17.446972\nBa La Mn Co O\n3 7 2 8 30\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.396866 0.896054 Ba\n0.000000 0.603134 0.103946 Ba\n0.000000 0.195819 0.696291 La\n0.000000 0.201255 0.203138 La\n0.000000 0.401461 0.399342 La\n0.000000 0.804181 0.303709 La\n0.000000 0.598539 0.600658 La\n0.000000 0.000000 0.500000 La\n0.000000 0.798745 0.796862 La\n0.500000 0.300883 0.051413 Mn\n0.500000 0.699117 0.948587 Mn\n0.500000 0.901492 0.153927 Co\n0.500000 0.501501 0.253548 Co\n0.500000 0.699563 0.451408 Co\n0.500000 0.101451 0.353272 Co\n0.500000 0.898549 0.646728 Co\n0.500000 0.300437 0.548592 Co\n0.500000 0.498499 0.746452 Co\n0.500000 0.098508 0.846073 Co\n0.500000 0.385538 0.156974 O\n0.500000 0.799731 0.049435 O\n0.500000 0.597823 0.355143 O\n0.500000 0.007015 0.257454 O\n0.500000 0.804834 0.549434 O\n0.500000 0.195166 0.450566 O\n0.500000 0.992985 0.742546 O\n0.500000 0.402177 0.644857 O\n0.500000 0.200269 0.950565 O\n0.500000 0.614462 0.843026 O\n0.500000 0.500000 0.000000 O\n0.500000 0.302528 0.305982 O\n0.500000 0.101043 0.109713 O\n0.500000 0.714873 0.211597 O\n0.500000 0.899705 0.402281 O\n0.500000 0.697472 0.694018 O\n0.500000 0.500000 0.500000 O\n0.500000 0.100295 0.597719 O\n0.500000 0.898957 0.890287 O\n0.500000 0.285127 0.788403 O\n0.000000 0.294986 0.061537 O\n0.000000 0.500508 0.260830 O\n0.000000 0.913064 0.165276 O\n0.000000 0.700965 0.451491 O\n0.000000 0.099239 0.354307 O\n0.000000 0.900761 0.645693 O\n0.000000 0.299035 0.548509 O\n0.000000 0.086936 0.834724 O\n0.000000 0.499492 0.739170 O\n0.000000 0.705014 0.938463 O\n",
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"formula_full": "Ba3 La7 Mn2 Co8 O30",
"formula_reduced": "Ba3La7Mn2(Co4O15)2",
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{
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