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{
"id": "mp-1198211",
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"structure_string": "Na4 Ni2 Mo12 H52 N4 O60\n1.0\n11.367340 0.000000 0.000000\n0.000000 12.026310 0.000000\n0.000000 5.436469 10.782813\nNa Ni Mo H N O\n4 2 12 52 4 60\ndirect\n0.804627 0.426724 0.916322 Na\n0.304627 0.073276 0.083678 Na\n0.195373 0.573276 0.083678 Na\n0.695373 0.926724 0.916322 Na\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.727091 0.318417 0.663004 Mo\n0.227091 0.181583 0.336996 Mo\n0.272909 0.681583 0.336996 Mo\n0.772909 0.818417 0.663004 Mo\n0.506298 0.637326 0.188836 Mo\n0.006298 0.862674 0.811164 Mo\n0.493702 0.362674 0.811164 Mo\n0.993702 0.137326 0.188836 Mo\n0.734619 0.459998 0.354440 Mo\n0.234619 0.040002 0.645560 Mo\n0.265381 0.540002 0.645560 Mo\n0.765381 0.959998 0.354440 Mo\n0.650738 0.552634 0.644952 H\n0.150738 0.947366 0.355048 H\n0.349262 0.447366 0.355048 H\n0.849262 0.052634 0.644952 H\n0.570037 0.282405 0.499812 H\n0.070037 0.217595 0.500188 H\n0.429963 0.717595 0.500188 H\n0.929963 0.782405 0.499812 H\n0.648148 0.683796 0.356128 H\n0.148148 0.816204 0.643872 H\n0.351852 0.316204 0.643872 H\n0.851852 0.183796 0.356128 H\n0.775789 0.654418 0.943281 H\n0.275789 0.845582 0.056719 H\n0.224211 0.345582 0.056719 H\n0.724211 0.154418 0.943281 H\n0.712096 0.569391 0.066933 H\n0.212096 0.930609 0.933067 H\n0.287904 0.430609 0.933067 H\n0.787904 0.069391 0.066933 H\n0.526263 0.165700 0.407605 H\n0.026263 0.334300 0.592395 H\n0.473737 0.834300 0.592395 H\n0.973737 0.665700 0.407605 H\n0.479890 0.100759 0.540719 H\n0.979890 0.399241 0.459281 H\n0.520110 0.899241 0.459281 H\n0.020110 0.600759 0.540719 H\n0.067442 0.477707 0.891450 H\n0.567442 0.022293 0.108550 H\n0.932558 0.522293 0.108550 H\n0.432558 0.977707 0.891450 H\n0.984520 0.594589 0.833932 H\n0.484520 0.905411 0.166068 H\n0.015480 0.405411 0.166068 H\n0.515480 0.094589 0.833932 H\n0.556744 0.365133 0.195457 H\n0.056744 0.134867 0.804543 H\n0.443256 0.634867 0.804543 H\n0.943256 0.865133 0.195457 H\n0.598824 0.222861 0.203129 H\n0.098824 0.277139 0.796871 H\n0.401176 0.777139 0.796871 H\n0.901176 0.722861 0.203129 H\n0.455733 0.263472 0.182370 H\n0.955733 0.236528 0.817630 H\n0.544267 0.736528 0.817630 H\n0.044267 0.763472 0.182370 H\n0.554898 0.340050 0.066958 H\n0.054898 0.159950 0.933042 H\n0.445102 0.659950 0.933042 H\n0.945102 0.840050 0.066958 H\n0.540820 0.298930 0.163011 N\n0.040820 0.201070 0.836989 N\n0.459180 0.701070 0.836989 N\n0.959180 0.798930 0.163011 N\n0.609809 0.480145 0.644935 O\n0.109809 0.019855 0.355065 O\n0.390191 0.519855 0.355065 O\n0.890191 0.980145 0.644935 O\n0.603548 0.358393 0.503177 O\n0.103548 0.141607 0.496823 O\n0.396452 0.641607 0.496823 O\n0.896452 0.858393 0.503177 O\n0.611534 0.608251 0.357704 O\n0.111534 0.891749 0.642296 O\n0.388466 0.391749 0.642296 O\n0.888466 0.108251 0.357704 O\n0.585800 0.249263 0.770459 O\n0.085800 0.250737 0.229541 O\n0.414200 0.750737 0.229541 O\n0.914200 0.749263 0.770459 O\n0.817302 0.336753 0.773487 O\n0.317302 0.163247 0.226513 O\n0.182698 0.663247 0.226513 O\n0.682698 0.836753 0.773487 O\n0.775748 0.177092 0.670938 O\n0.275748 0.322908 0.329062 O\n0.224252 0.822908 0.329062 O\n0.724252 0.677092 0.670938 O\n0.803801 0.437406 0.512660 O\n0.303801 0.062594 0.487340 O\n0.196199 0.562594 0.487340 O\n0.696199 0.937406 0.512660 O\n0.788232 0.327348 0.346617 O\n0.288232 0.172652 0.653383 O\n0.211768 0.672652 0.653383 O\n0.711768 0.827348 0.346617 O\n0.829144 0.581881 0.261296 O\n0.329144 0.918119 0.738704 O\n0.170856 0.418119 0.738704 O\n0.670856 0.081881 0.261296 O\n0.601843 0.484743 0.235935 O\n0.101843 0.015257 0.764065 O\n0.398157 0.515257 0.764065 O\n0.898157 0.984743 0.235935 O\n0.605327 0.746642 0.086235 O\n0.105327 0.753358 0.913765 O\n0.394673 0.253358 0.913765 O\n0.894673 0.246642 0.086235 O\n0.407170 0.608416 0.090780 O\n0.907170 0.891584 0.909220 O\n0.592830 0.391584 0.909220 O\n0.092830 0.108416 0.090780 O\n0.766741 0.567615 0.005103 O\n0.266741 0.932385 0.994897 O\n0.233259 0.432385 0.994897 O\n0.733259 0.067615 0.005103 O\n0.542745 0.155649 0.490355 O\n0.042745 0.344351 0.509645 O\n0.457255 0.844351 0.509645 O\n0.957255 0.655649 0.490355 O\n0.988265 0.504429 0.859914 O\n0.488265 0.995571 0.140086 O\n0.011735 0.495571 0.140086 O\n0.511735 0.004429 0.859914 O\n",
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"formula_full": "Na4 Ni2 Mo12 H52 N4 O60",
"formula_reduced": "Na2NiMo6H26(NO15)2",
"formula_anonymous": "AB2C2D6E26F30",
"energy": -848.9684543200001,
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"updated_at": "2021-11-28T01:34:24.607000Z",
"spacegroup": 14
},
{
"id": "mp-1199440",
"created_at": "2022-09-04T14:47:22.271807Z",
"structure_string": "U4 H24 C4 Se6 N12 O32\n1.0\n9.881218 0.000000 0.000000\n0.000000 10.305087 0.000000\n0.000000 0.053142 10.313752\nU H C Se N O\n4 24 4 6 12 32\ndirect\n0.202642 0.298043 0.195463 U\n0.202642 0.701957 0.804537 U\n0.436902 0.808557 0.298379 U\n0.436902 0.191443 0.701621 U\n0.638236 0.112590 0.985949 H\n0.638236 0.887410 0.014051 H\n0.790049 0.198157 0.989801 H\n0.790049 0.801843 0.010199 H\n0.997161 0.084537 0.996444 H\n0.997161 0.915463 0.003556 H\n0.787422 0.619724 0.342381 H\n0.787422 0.380276 0.657619 H\n0.635276 0.569423 0.410475 H\n0.635276 0.430577 0.589525 H\n0.993408 0.549735 0.431543 H\n0.993408 0.450265 0.568457 H\n0.909637 0.123795 0.653594 H\n0.909637 0.876205 0.346406 H\n0.755062 0.071925 0.588566 H\n0.755062 0.928075 0.411434 H\n0.114325 0.948456 0.434303 H\n0.114325 0.051544 0.565697 H\n0.522323 0.439548 0.058326 H\n0.522323 0.560452 0.941674 H\n0.728909 0.366754 0.146975 H\n0.728909 0.633246 0.853025 H\n0.881291 0.429928 0.089920 H\n0.881291 0.570072 0.910080 H\n0.809057 0.000000 0.000000 C\n0.805893 0.500000 0.500000 C\n0.925193 0.000000 0.500000 C\n0.711544 0.500000 0.000000 C\n0.323160 0.500000 0.500000 Se\n0.521283 0.163732 0.344817 Se\n0.521283 0.836268 0.655183 Se\n0.114782 0.343679 0.837860 Se\n0.114782 0.656321 0.162140 Se\n0.326384 0.000000 0.000000 Se\n0.740836 0.111891 0.993388 N\n0.740836 0.888109 0.006612 N\n0.944035 0.000000 0.000000 N\n0.737869 0.561786 0.406260 N\n0.737869 0.438214 0.593740 N\n0.940741 0.500000 0.500000 N\n0.857670 0.067166 0.590064 N\n0.857670 0.932834 0.409936 N\n0.059899 0.000000 0.500000 N\n0.577456 0.500000 0.000000 N\n0.780292 0.415217 0.075312 N\n0.780292 0.584783 0.924688 N\n0.051117 0.231532 0.265368 O\n0.051117 0.768468 0.734632 O\n0.587602 0.733432 0.233308 O\n0.587602 0.266568 0.766692 O\n0.349203 0.366438 0.116485 O\n0.349203 0.633562 0.883515 O\n0.427452 0.894071 0.077426 O\n0.427452 0.105929 0.922574 O\n0.282116 0.328084 0.811144 O\n0.282116 0.671916 0.188856 O\n0.288268 0.885758 0.362914 O\n0.288268 0.114242 0.637086 O\n0.079672 0.281834 0.986160 O\n0.079672 0.718166 0.013840 O\n0.077691 0.496196 0.159329 O\n0.077691 0.503804 0.840671 O\n0.426431 0.607286 0.427920 O\n0.426431 0.392714 0.572080 O\n0.220828 0.430255 0.392087 O\n0.220828 0.569745 0.607913 O\n0.552806 0.013397 0.288405 O\n0.552806 0.986603 0.711595 O\n0.352828 0.190435 0.331654 O\n0.352828 0.809565 0.668346 O\n0.227872 0.078853 0.104714 O\n0.227872 0.921147 0.895286 O\n0.612484 0.272588 0.268978 O\n0.612484 0.727412 0.731022 O\n0.557983 0.161531 0.504705 O\n0.557983 0.838469 0.495295 O\n0.019093 0.274511 0.727095 O\n0.019093 0.725489 0.272905 O\n",
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"elements": [
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],
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"density": 3.443991585811653,
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"volume_molar": 7.712867627135158,
"formula_full": "U4 H24 C4 Se6 N12 O32",
"formula_reduced": "U2H12C2Se3(N3O8)2",
"formula_anonymous": "A2B2C3D6E12F16",
"energy": -551.30833692,
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"spacegroup": 3
},
{
"id": "mp-534778",
"created_at": "2022-09-04T14:47:19.410873Z",
"structure_string": "Na2 Ca4 Sc2 Zn4 Si12 O36\n1.0\n13.623511 4.980816 0.000000\n-13.623511 4.980816 0.000000\n0.000000 1.495239 5.134018\nNa Ca Sc Zn Si O\n2 4 2 4 12 36\ndirect\n0.767983 0.232017 0.250000 Na\n0.232017 0.767983 0.750000 Na\n0.099425 0.900575 0.250000 Ca\n0.433059 0.566941 0.250000 Ca\n0.566941 0.433059 0.750000 Ca\n0.900575 0.099425 0.750000 Ca\n0.298873 0.701127 0.250000 Sc\n0.701127 0.298873 0.750000 Sc\n0.634314 0.365686 0.250000 Zn\n0.967997 0.032003 0.250000 Zn\n0.032003 0.967997 0.750000 Zn\n0.365686 0.634314 0.750000 Zn\n0.744349 0.682969 0.230381 Si\n0.317031 0.255651 0.269619 Si\n0.074726 0.347204 0.237198 Si\n0.347204 0.074726 0.737198 Si\n0.652796 0.925274 0.262802 Si\n0.409395 0.016434 0.237339 Si\n0.925274 0.652796 0.762802 Si\n0.682969 0.744349 0.730381 Si\n0.983566 0.590605 0.262661 Si\n0.255651 0.317031 0.769619 Si\n0.016434 0.409395 0.737339 Si\n0.590605 0.983566 0.762661 Si\n0.354781 0.342941 0.503476 O\n0.718592 0.554448 0.324181 O\n0.913265 0.853315 0.144429 O\n0.687151 0.008782 0.498097 O\n0.146685 0.086735 0.355571 O\n0.055742 0.223178 0.322492 O\n0.008782 0.687151 0.998097 O\n0.445552 0.281408 0.175819 O\n0.244255 0.520212 0.151134 O\n0.223178 0.055742 0.822492 O\n0.657059 0.645219 0.996524 O\n0.020482 0.679667 0.490966 O\n0.520212 0.244255 0.651134 O\n0.479788 0.755745 0.348866 O\n0.389165 0.890652 0.312329 O\n0.342941 0.354781 0.003476 O\n0.776822 0.944258 0.177508 O\n0.755745 0.479788 0.848866 O\n0.577697 0.187914 0.143066 O\n0.554448 0.718592 0.824181 O\n0.991218 0.312849 0.001903 O\n0.944258 0.776822 0.677508 O\n0.853315 0.913265 0.644429 O\n0.812086 0.422303 0.356934 O\n0.312849 0.991218 0.501903 O\n0.679667 0.020482 0.990966 O\n0.109348 0.610835 0.187671 O\n0.086735 0.146685 0.855571 O\n0.890652 0.389165 0.812329 O\n0.320333 0.979518 0.009034 O\n0.281408 0.445552 0.675819 O\n0.187914 0.577697 0.643066 O\n0.645219 0.657059 0.496524 O\n0.422303 0.812086 0.856934 O\n0.610835 0.109348 0.687671 O\n0.979518 0.320333 0.509034 O\n",
"nsites": 60,
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],
"chemical_system": "Ca-Na-O-Sc-Si-Zn",
"density": 3.5054091242230005,
"density_atomic": 0.08611411101072654,
"volume": 696.74992049243,
"volume_molar": 6.99321015954037,
"formula_full": "Na2 Ca4 Sc2 Zn4 Si12 O36",
"formula_reduced": "NaCa2ScZn2(SiO3)6",
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"energy": -459.30760051,
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"spacegroup": 15
},
{
"id": "mp-555612",
"created_at": "2022-09-04T14:47:24.682604Z",
"structure_string": "Sb8 Ir2 C10 Cl2 O10 F44\n1.0\n12.831144 0.000000 0.000000\n0.000000 9.888489 0.000000\n0.000000 3.074675 10.332344\nSb Ir C Cl O F\n8 2 10 2 10 44\ndirect\n0.622193 0.259091 0.967656 Sb\n0.366833 0.241200 0.508432 Sb\n0.866833 0.758800 0.491568 Sb\n0.682463 0.831447 0.769411 Sb\n0.182463 0.168553 0.230589 Sb\n0.122193 0.740909 0.032344 Sb\n0.282916 0.651644 0.744115 Sb\n0.782916 0.348356 0.255885 Sb\n0.488873 0.741451 0.246227 Ir\n0.988873 0.258549 0.753773 Ir\n0.965939 0.415206 0.831785 C\n0.136555 0.230729 0.817851 C\n0.465939 0.584794 0.168215 C\n0.344471 0.730781 0.320158 C\n0.439419 0.884639 0.084717 C\n0.636555 0.769271 0.182149 C\n0.939419 0.115361 0.915283 C\n0.844471 0.269219 0.679842 C\n0.040040 0.386129 0.584578 C\n0.540040 0.613871 0.415422 C\n0.012342 0.072063 0.659085 Cl\n0.512342 0.927937 0.340915 Cl\n0.567668 0.544123 0.512344 O\n0.454170 0.497277 0.120420 O\n0.764909 0.270054 0.634011 O\n0.264909 0.729946 0.365989 O\n0.719934 0.785672 0.146425 O\n0.412081 0.966956 0.994318 O\n0.067668 0.455877 0.487656 O\n0.954170 0.502723 0.879580 O\n0.912081 0.033044 0.005682 O\n0.219934 0.214328 0.853575 O\n0.774661 0.957054 0.822242 F\n0.491099 0.239232 0.413545 F\n0.262903 0.701608 0.097412 F\n0.762903 0.298392 0.902588 F\n0.085139 0.550751 0.110120 F\n0.170184 0.922611 0.933516 F\n0.729876 0.751843 0.423010 F\n0.670184 0.077389 0.066484 F\n0.218256 0.812589 0.632956 F\n0.928464 0.684748 0.365480 F\n0.381423 0.050285 0.605031 F\n0.229876 0.248157 0.576990 F\n0.104548 0.287425 0.306051 F\n0.718256 0.187411 0.367044 F\n0.604548 0.712575 0.693949 F\n0.585139 0.449249 0.889880 F\n0.870777 0.236327 0.183569 F\n0.881423 0.949715 0.394969 F\n0.992286 0.779303 0.945527 F\n0.794983 0.837424 0.627252 F\n0.375276 0.632170 0.612202 F\n0.621955 0.991295 0.651268 F\n0.260151 0.324045 0.129631 F\n0.670933 0.330763 0.120068 F\n0.492286 0.220697 0.054473 F\n0.875276 0.367830 0.387798 F\n0.176839 0.533647 0.700944 F\n0.842784 0.571424 0.605434 F\n0.083428 0.806988 0.173903 F\n0.121955 0.008705 0.348732 F\n0.294983 0.162576 0.372748 F\n0.583428 0.193012 0.826097 F\n0.760151 0.675955 0.870369 F\n0.829907 0.512084 0.129501 F\n0.587801 0.820875 0.909703 F\n0.991099 0.760768 0.586455 F\n0.274661 0.042946 0.177758 F\n0.342784 0.428576 0.394566 F\n0.370777 0.763673 0.816431 F\n0.428464 0.315252 0.634520 F\n0.170933 0.669237 0.879932 F\n0.676839 0.466353 0.299056 F\n0.087801 0.179125 0.090297 F\n0.329907 0.487916 0.870499 F\n",
"nsites": 76,
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"F"
],
"chemical_system": "C-Cl-F-Ir-O-Sb",
"density": 3.2241825553085355,
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"volume": 1310.9742778816778,
"volume_molar": 10.387988992293183,
"formula_full": "Sb8 Ir2 C10 Cl2 O10 F44",
"formula_reduced": "Sb4IrC5ClO5F22",
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"energy": -441.78125962,
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},
{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:47:24.898070Z",
"structure_string": "Na4 Cu1 P6 H22 N6 O22\n1.0\n9.217653 0.000000 0.000000\n4.599957 8.197196 0.000000\n3.059524 2.571260 8.908260\nNa Cu P H N O\n4 1 6 22 6 22\ndirect\n0.944523 0.106905 0.112761 Na\n0.055477 0.893095 0.887239 Na\n0.337149 0.203765 0.400993 Na\n0.662851 0.796235 0.599007 Na\n0.000000 0.500000 0.500000 Cu\n0.924942 0.414462 0.262294 P\n0.075058 0.585538 0.737706 P\n0.560057 0.652948 0.240780 P\n0.439943 0.347052 0.759220 P\n0.184886 0.229582 0.786385 P\n0.815114 0.770418 0.213615 P\n0.679759 0.419882 0.432104 H\n0.320241 0.580118 0.567896 H\n0.527571 0.932172 0.182954 H\n0.472429 0.067828 0.817046 H\n0.968095 0.617329 0.037435 H\n0.031905 0.382671 0.962565 H\n0.701494 0.430577 0.667220 H\n0.298506 0.569423 0.332780 H\n0.767416 0.441533 0.790640 H\n0.232584 0.558467 0.209360 H\n0.239140 0.179741 0.173982 H\n0.760860 0.820259 0.826018 H\n0.389642 0.224584 0.075491 H\n0.610358 0.775416 0.924509 H\n0.600514 0.173398 0.536879 H\n0.399486 0.826602 0.463121 H\n0.723917 0.082132 0.416692 H\n0.276083 0.917868 0.583308 H\n0.618422 0.322811 0.995966 H\n0.381578 0.677189 0.004034 H\n0.650389 0.434675 0.059460 H\n0.349611 0.565325 0.940540 H\n0.716977 0.473715 0.321219 N\n0.283023 0.526285 0.678781 N\n0.619198 0.808426 0.207586 N\n0.380802 0.191574 0.792414 N\n0.936562 0.596013 0.152614 N\n0.063438 0.403987 0.847386 N\n0.008115 0.348515 0.400595 O\n0.991885 0.651485 0.599405 O\n0.003067 0.288474 0.170146 O\n0.996933 0.711526 0.829854 O\n0.400987 0.678506 0.356861 O\n0.599013 0.321494 0.643139 O\n0.552900 0.642330 0.090982 O\n0.447100 0.357670 0.909018 O\n0.141920 0.084302 0.890665 O\n0.858080 0.915698 0.109335 O\n0.164874 0.283760 0.621640 O\n0.835126 0.716240 0.378360 O\n0.748491 0.495529 0.685714 O\n0.251509 0.504471 0.314286 O\n0.357595 0.151287 0.173471 O\n0.642405 0.848713 0.826529 O\n0.612354 0.103950 0.476030 O\n0.387646 0.896050 0.523970 O\n0.706622 0.329899 0.026353 O\n0.293378 0.670101 0.973647 O\n0.992791 0.984986 0.447022 O\n0.007209 0.015014 0.552978 O\n",
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"formula_full": "Na4 Cu1 P6 H22 N6 O22",
"formula_reduced": "Na4CuP6H22(N3O11)2",
"formula_anonymous": "AB4C6D6E22F22",
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"updated_at": "2021-11-28T01:38:00.912000Z",
"spacegroup": 2
},
{
"id": "mp-1223573",
"created_at": "2022-09-04T14:47:25.201056Z",
"structure_string": "K2 Ba2 V4 Cu2 Cl2 O14\n1.0\n6.305089 -6.415007 0.000000\n6.305089 6.415007 0.000000\n0.000000 0.000000 5.620397\nK Ba V Cu Cl O\n2 2 4 2 2 14\ndirect\n0.327216 0.327216 0.832569 K\n0.672784 0.672784 0.832569 K\n0.821332 0.178668 0.838314 Ba\n0.178668 0.821332 0.838314 Ba\n0.132664 0.132664 0.300047 V\n0.867336 0.867336 0.300047 V\n0.631207 0.368793 0.299706 V\n0.368793 0.631207 0.299706 V\n0.500000 0.000000 0.224488 Cu\n0.000000 0.500000 0.224488 Cu\n0.500000 0.000000 0.692469 Cl\n0.000000 0.500000 0.692469 Cl\n0.118993 0.118993 0.601773 O\n0.881007 0.881007 0.601773 O\n0.630027 0.369973 0.600873 O\n0.369973 0.630027 0.600873 O\n0.302639 0.084900 0.186256 O\n0.697361 0.915100 0.186256 O\n0.804727 0.408576 0.181764 O\n0.195273 0.591424 0.181764 O\n0.408576 0.804727 0.181764 O\n0.591424 0.195273 0.181764 O\n0.084900 0.302639 0.186256 O\n0.915100 0.697361 0.186256 O\n0.000000 0.000000 0.157648 O\n0.500000 0.500000 0.171795 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Ba-Cl-Cu-K-O-V",
"density": 3.5741412806859905,
"density_atomic": 0.05718577393973738,
"volume": 454.6585314627186,
"volume_molar": 10.530837208474539,
"formula_full": "K2 Ba2 V4 Cu2 Cl2 O14",
"formula_reduced": "KBaV2CuClO7",
"formula_anonymous": "ABCDE2F7",
"energy": -184.35929292,
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"updated_at": "2021-11-28T01:38:12.630000Z",
"spacegroup": 35
},
{
"id": "mp-766468",
"created_at": "2022-09-04T14:47:19.434836Z",
"structure_string": "Li6 Ca3 Mn1 C6 O18 F2\n1.0\n6.718473 0.000000 0.000000\n1.592388 7.567092 0.000000\n0.799822 3.692573 7.793205\nLi Ca Mn C O F\n6 3 1 6 18 2\ndirect\n0.517210 0.437775 0.321840 Li\n0.688832 0.049420 0.768067 Li\n0.181075 0.048924 0.785587 Li\n0.023579 0.769975 0.662678 Li\n0.677577 0.839966 0.216045 Li\n0.182752 0.820893 0.228456 Li\n0.022361 0.382618 0.368163 Ca\n0.846513 0.276538 0.024035 Ca\n0.347027 0.309501 0.968247 Ca\n0.525988 0.755604 0.631897 Mn\n0.993210 0.685428 0.003407 C\n0.800078 0.050923 0.395071 C\n0.313726 0.058389 0.384232 C\n0.493285 0.686561 0.995601 C\n0.802667 0.440833 0.620878 C\n0.309112 0.455837 0.604316 C\n0.966267 0.703773 0.146136 O\n0.476645 0.707745 0.135771 O\n0.253087 0.523970 0.446787 O\n0.904771 0.264637 0.665656 O\n0.381108 0.273229 0.693807 O\n0.537579 0.511357 0.001715 O\n0.774236 0.242857 0.316874 O\n0.981462 0.835608 0.857082 O\n0.312075 0.235355 0.267168 O\n0.738999 0.966381 0.553034 O\n0.206574 0.030555 0.523687 O\n0.466130 0.837400 0.845796 O\n0.886026 0.953151 0.311400 O\n0.421708 0.910627 0.362998 O\n0.033900 0.507691 0.011775 O\n0.787809 0.522153 0.726938 O\n0.289715 0.574567 0.680544 O\n0.717736 0.538639 0.471296 O\n0.148002 0.092815 0.007963 F\n0.642397 0.097866 0.995057 F\n",
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"formula_full": "Li6 Ca3 Mn1 C6 O18 F2",
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}
]
}