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{
"id": "mp-1204389",
"created_at": "2022-09-04T14:46:17.799030Z",
"structure_string": "Na2 Ce2 Mo16 H80 C24 S12 O68\n1.0\n0.000000 -9.631814 0.000000\n-11.856091 4.815907 0.000000\n3.290552 0.000000 -23.517307\nNa Ce Mo H C S O\n2 2 16 80 24 12 68\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.922166 0.000000 0.250000 Ce\n0.077834 0.000000 0.750000 Ce\n0.747851 0.395938 0.370892 Mo\n0.351913 0.604062 0.129108 Mo\n0.252149 0.604062 0.629108 Mo\n0.648087 0.395938 0.870892 Mo\n0.903740 0.652074 0.444449 Mo\n0.251666 0.347926 0.055551 Mo\n0.096260 0.347926 0.555551 Mo\n0.748334 0.652074 0.944449 Mo\n0.902397 0.538023 0.559175 Mo\n0.364373 0.461977 0.940825 Mo\n0.097603 0.461977 0.440825 Mo\n0.635627 0.538023 0.059175 Mo\n0.745433 0.282116 0.488388 Mo\n0.463316 0.717884 0.011612 Mo\n0.254567 0.717884 0.511612 Mo\n0.536684 0.282116 0.988388 Mo\n0.190512 0.792102 0.333227 H\n0.398410 0.207898 0.166773 H\n0.809488 0.207898 0.666773 H\n0.601590 0.792102 0.833227 H\n0.109079 0.641465 0.314671 H\n0.467614 0.358535 0.185329 H\n0.890921 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0.676643 H\n0.270885 0.850918 0.103256 H\n0.419967 0.149082 0.396744 H\n0.729115 0.149082 0.896744 H\n0.580033 0.850918 0.603256 H\n0.295267 0.995952 0.130535 H\n0.299315 0.004048 0.369465 H\n0.704733 0.004048 0.869465 H\n0.700685 0.995952 0.630535 H\n0.961079 0.373711 0.164277 H\n0.587368 0.626289 0.335723 H\n0.038921 0.626289 0.835723 H\n0.412632 0.373711 0.664277 H\n0.827139 0.334746 0.105628 H\n0.492393 0.665254 0.394372 H\n0.172861 0.665254 0.894372 H\n0.507607 0.334746 0.605628 H\n0.763426 0.314141 0.176876 H\n0.449284 0.685859 0.323124 H\n0.236574 0.685859 0.823124 H\n0.550716 0.314141 0.676876 H\n0.657389 0.008078 0.094213 H\n0.649312 0.991922 0.405787 H\n0.342611 0.991922 0.905787 H\n0.350688 0.008078 0.594213 H\n0.590503 0.105845 0.136410 H\n0.484658 0.894155 0.363590 H\n0.409497 0.894155 0.863590 H\n0.515342 0.105845 0.636410 H\n0.658409 0.131888 0.066496 H\n0.526521 0.868112 0.433504 H\n0.341591 0.868112 0.933504 H\n0.473479 0.131888 0.566496 H\n0.779734 0.149339 0.343397 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S\n0.141291 0.825760 0.864314 S\n0.315531 0.174240 0.635686 S\n0.037404 0.871118 0.116326 S\n0.166285 0.128882 0.383674 S\n0.962596 0.128882 0.883674 S\n0.833715 0.871118 0.616326 S\n0.962690 0.732858 0.278911 S\n0.229832 0.267142 0.221089 S\n0.037310 0.267142 0.721089 S\n0.770168 0.732858 0.778911 S\n0.576056 0.401365 0.390217 O\n0.174692 0.598635 0.109783 O\n0.423944 0.598635 0.609783 O\n0.825308 0.401365 0.890217 O\n0.725263 0.645297 0.462520 O\n0.079966 0.354703 0.037480 O\n0.274737 0.354703 0.537480 O\n0.920034 0.645297 0.962520 O\n0.723553 0.536530 0.569147 O\n0.187023 0.463470 0.930853 O\n0.276447 0.463470 0.430853 O\n0.812977 0.536530 0.069147 O\n0.576014 0.297003 0.503018 O\n0.279011 0.702997 0.996982 O\n0.423986 0.702997 0.496982 O\n0.720989 0.297003 0.003018 O\n0.723991 0.341113 0.299039 O\n0.382878 0.658887 0.200961 O\n0.276009 0.658887 0.700961 O\n0.617122 0.341113 0.799039 O\n0.858191 0.558611 0.370955 O\n0.299580 0.441389 0.129045 O\n0.141809 0.441389 0.629045 O\n0.700420 0.558611 0.870955 O\n0.996433 0.784847 0.424143 O\n0.211586 0.215153 0.075857 O\n0.003567 0.215153 0.575857 O\n0.788414 0.784847 0.924143 O\n0.994006 0.679028 0.524426 O\n0.314978 0.320972 0.975574 O\n0.005994 0.320972 0.475574 O\n0.685022 0.679028 0.024426 O\n0.004106 0.589426 0.626335 O\n0.414680 0.410574 0.873665 O\n0.995894 0.410574 0.373665 O\n0.585320 0.589426 0.126335 O\n0.863062 0.374822 0.560170 O\n0.488240 0.625178 0.939830 O\n0.136938 0.625178 0.439830 O\n0.511760 0.374822 0.060170 O\n0.719719 0.145758 0.500119 O\n0.573961 0.854242 0.999881 O\n0.280281 0.854242 0.499881 O\n0.426039 0.145758 0.000119 O\n0.733579 0.261180 0.405765 O\n0.472399 0.738820 0.094235 O\n0.266421 0.738820 0.594235 O\n0.527601 0.261180 0.905765 O\n0.865907 0.471324 0.468176 O\n0.394582 0.528676 0.031824 O\n0.134093 0.528676 0.531824 O\n0.605418 0.471324 0.968176 O\n0.997277 0.962726 0.153039 O\n0.034550 0.037274 0.346961 O\n0.002723 0.037274 0.846961 O\n0.965450 0.962726 0.653039 O\n0.005025 0.837867 0.247431 O\n0.167158 0.162133 0.252569 O\n0.994975 0.162133 0.752569 O\n0.832842 0.837867 0.747431 O\n0.859271 0.138678 0.194974 O\n0.720593 0.861322 0.305026 O\n0.140729 0.861322 0.805026 O\n0.279407 0.138678 0.694974 O\n0.790070 0.120825 0.303951 O\n0.669245 0.879175 0.196049 O\n0.209930 0.879175 0.696049 O\n0.330755 0.120825 0.803951 O\n",
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"elements": [
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"Ce",
"Mo",
"H",
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],
"chemical_system": "C-Ce-H-Mo-Na-O-S",
"density": 2.2895590913203447,
"density_atomic": 0.07596140124665983,
"volume": 2685.5744714026096,
"volume_molar": 7.927895827573092,
"formula_full": "Na2 Ce2 Mo16 H80 C24 S12 O68",
"formula_reduced": "NaCeMo8H40C12(S3O17)2",
"formula_anonymous": "ABC6D8E12F34G40",
"energy": -1276.25489629,
"energy_per_atom": -6.256151452401961,
"energy_above_hull": null,
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"energy_uncorrected": -1178.30689629,
"band_gap": 0.1445999999999998,
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"updated_at": "2021-11-28T01:37:30.129000Z",
"spacegroup": 15
},
{
"id": "mp-1213422",
"created_at": "2022-09-04T14:41:57.557056Z",
"structure_string": "Cs4 K4 Zr24 B4 Cl60\n1.0\n9.904058 0.000000 0.000000\n0.000000 14.270076 0.000000\n0.000000 0.000000 19.004399\nCs K Zr B Cl\n4 4 24 4 60\ndirect\n0.408898 0.500000 0.750000 Cs\n0.591102 0.500000 0.250000 Cs\n0.000000 0.000000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.842026 0.251447 0.750000 K\n0.157974 0.748553 0.250000 K\n0.842026 0.748553 0.750000 K\n0.157974 0.251447 0.250000 K\n0.585949 0.000000 0.750000 Zr\n0.414051 0.000000 0.250000 Zr\n0.080511 0.500000 0.114213 Zr\n0.919489 0.500000 0.885787 Zr\n0.080511 0.500000 0.385787 Zr\n0.919489 0.500000 0.614213 Zr\n0.158476 0.384343 0.528780 Zr\n0.841524 0.615657 0.471220 Zr\n0.158476 0.615657 0.971220 Zr\n0.841524 0.384343 0.471220 Zr\n0.841524 0.384343 0.028780 Zr\n0.158476 0.615657 0.528780 Zr\n0.841524 0.615657 0.028780 Zr\n0.158476 0.384343 0.971220 Zr\n0.353267 0.116052 0.662630 Zr\n0.646733 0.883948 0.337370 Zr\n0.353267 0.883948 0.837370 Zr\n0.646733 0.116052 0.337370 Zr\n0.646733 0.116052 0.162630 Zr\n0.353267 0.883948 0.662630 Zr\n0.646733 0.883948 0.162630 Zr\n0.353267 0.116052 0.837370 Zr\n0.122037 0.000000 0.750000 Zr\n0.877963 0.000000 0.250000 Zr\n0.354487 0.000000 0.750000 B\n0.645513 0.000000 0.250000 B\n0.000000 0.500000 0.500000 B\n0.000000 0.500000 0.000000 B\n0.000000 0.247656 0.500000 Cl\n0.000000 0.752344 0.500000 Cl\n0.000000 0.752344 0.000000 Cl\n0.000000 0.247656 0.000000 Cl\n0.085641 0.375624 0.658949 Cl\n0.914359 0.624376 0.341051 Cl\n0.085641 0.624376 0.841051 Cl\n0.914359 0.375624 0.341051 Cl\n0.914359 0.375624 0.158949 Cl\n0.085641 0.624376 0.658949 Cl\n0.914359 0.624376 0.158949 Cl\n0.085641 0.375624 0.841051 Cl\n0.346179 0.500000 0.563109 Cl\n0.653821 0.500000 0.436891 Cl\n0.346179 0.500000 0.936891 Cl\n0.653821 0.500000 0.063109 Cl\n0.359807 0.253432 0.750000 Cl\n0.640193 0.746568 0.250000 Cl\n0.359807 0.746568 0.750000 Cl\n0.640193 0.253432 0.250000 Cl\n0.343304 0.250963 0.562708 Cl\n0.656696 0.749037 0.437292 Cl\n0.343304 0.749037 0.937292 Cl\n0.656696 0.250963 0.437292 Cl\n0.656696 0.250963 0.062708 Cl\n0.343304 0.749037 0.562708 Cl\n0.656696 0.749037 0.062708 Cl\n0.343304 0.250963 0.937292 Cl\n0.092386 0.126739 0.655990 Cl\n0.907614 0.873261 0.344010 Cl\n0.092386 0.873261 0.844010 Cl\n0.907614 0.126739 0.344010 Cl\n0.907614 0.126739 0.155990 Cl\n0.092386 0.873261 0.655990 Cl\n0.907614 0.873261 0.155990 Cl\n0.092386 0.126739 0.844010 Cl\n0.259315 0.372067 0.096413 Cl\n0.740685 0.627933 0.903587 Cl\n0.259315 0.627933 0.403587 Cl\n0.740685 0.372067 0.903587 Cl\n0.740685 0.372067 0.596413 Cl\n0.259315 0.627933 0.096413 Cl\n0.740685 0.627933 0.596413 Cl\n0.259315 0.372067 0.403587 Cl\n0.853661 0.000000 0.750000 Cl\n0.146339 0.000000 0.250000 Cl\n0.349615 0.000000 0.559167 Cl\n0.650385 0.000000 0.440833 Cl\n0.349615 0.000000 0.940833 Cl\n0.650385 0.000000 0.059167 Cl\n0.612548 0.126590 0.653924 Cl\n0.387452 0.873410 0.346076 Cl\n0.612548 0.873410 0.846076 Cl\n0.387452 0.126590 0.346076 Cl\n0.387452 0.126590 0.153924 Cl\n0.612548 0.873410 0.653924 Cl\n0.387452 0.873410 0.153924 Cl\n0.612548 0.126590 0.846076 Cl\n0.812011 0.500000 0.750000 Cl\n0.187989 0.500000 0.250000 Cl\n",
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"elements": [
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"density": 3.1207496246813338,
"density_atomic": 0.03574189972286478,
"volume": 2685.9232649737123,
"volume_molar": 16.848966637740077,
"formula_full": "Cs4 K4 Zr24 B4 Cl60",
"formula_reduced": "CsKZr6BCl15",
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"updated_at": "2021-11-28T01:35:33.085000Z",
"spacegroup": 51
},
{
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},
{
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"structure_string": "Nd22 Cd90\n1.0\n0.000000 11.040663 11.040663\n11.040663 0.000000 11.040663\n11.040663 11.040663 0.000000\nNd Cd\n22 90\ndirect\n0.000000 0.000000 0.000000 Nd\n0.013080 0.332294 0.641545 Nd\n0.013080 0.013080 0.641545 Nd\n0.332294 0.013080 0.641545 Nd\n0.013080 0.641545 0.332294 Nd\n0.332294 0.641545 0.013080 Nd\n0.013080 0.641545 0.013080 Nd\n0.641545 0.013080 0.013080 Nd\n0.641545 0.332294 0.013080 Nd\n0.641545 0.013080 0.332294 Nd\n0.332294 0.013080 0.013080 Nd\n0.013080 0.013080 0.332294 Nd\n0.013080 0.332294 0.013080 Nd\n0.250000 0.250000 0.250000 Nd\n0.406614 0.406614 0.780159 Nd\n0.406614 0.780159 0.406614 Nd\n0.780159 0.406614 0.406614 Nd\n0.406614 0.406614 0.406614 Nd\n0.663502 0.663502 0.009493 Nd\n0.663502 0.009493 0.663502 Nd\n0.009493 0.663502 0.663502 Nd\n0.663502 0.663502 0.663502 Nd\n0.083239 0.083239 0.750282 Cd\n0.083239 0.750282 0.083239 Cd\n0.750282 0.083239 0.083239 Cd\n0.083239 0.083239 0.083239 Cd\n0.913254 0.913254 0.260237 Cd\n0.913254 0.260237 0.913254 Cd\n0.260237 0.913254 0.913254 Cd\n0.913254 0.913254 0.913254 Cd\n0.156829 0.156829 0.843171 Cd\n0.843171 0.156829 0.843171 Cd\n0.156829 0.843171 0.843171 Cd\n0.843171 0.843171 0.156829 Cd\n0.156829 0.843171 0.156829 Cd\n0.843171 0.156829 0.156829 Cd\n0.390881 0.200659 0.017578 Cd\n0.390881 0.390881 0.017578 Cd\n0.200659 0.390881 0.017578 Cd\n0.390881 0.017578 0.200659 Cd\n0.200659 0.017578 0.390881 Cd\n0.390881 0.017578 0.390881 Cd\n0.017578 0.390881 0.390881 Cd\n0.017578 0.200659 0.390881 Cd\n0.017578 0.390881 0.200659 Cd\n0.200659 0.390881 0.390881 Cd\n0.390881 0.390881 0.200659 Cd\n0.390881 0.200659 0.390881 Cd\n0.163114 0.163114 0.510658 Cd\n0.163114 0.510658 0.163114 Cd\n0.510658 0.163114 0.163114 Cd\n0.163114 0.163114 0.163114 Cd\n0.263389 0.612298 0.860923 Cd\n0.263389 0.263389 0.860923 Cd\n0.612298 0.263389 0.860923 Cd\n0.263389 0.860923 0.612298 Cd\n0.612298 0.860923 0.263389 Cd\n0.263389 0.860923 0.263389 Cd\n0.860923 0.263389 0.263389 Cd\n0.860923 0.612298 0.263389 Cd\n0.860923 0.263389 0.612298 Cd\n0.612298 0.263389 0.263389 Cd\n0.263389 0.263389 0.612298 Cd\n0.263389 0.612298 0.263389 Cd\n0.500000 0.500000 0.500000 Cd\n0.640984 0.450278 0.267754 Cd\n0.640984 0.640984 0.267754 Cd\n0.450278 0.640984 0.267754 Cd\n0.640984 0.267754 0.450278 Cd\n0.450278 0.267754 0.640984 Cd\n0.640984 0.267754 0.640984 Cd\n0.267754 0.640984 0.640984 Cd\n0.267754 0.450278 0.640984 Cd\n0.267754 0.640984 0.450278 Cd\n0.450278 0.640984 0.640984 Cd\n0.640984 0.640984 0.450278 Cd\n0.640984 0.450278 0.640984 Cd\n0.512659 0.833070 0.141611 Cd\n0.512659 0.512659 0.141611 Cd\n0.833070 0.512659 0.141611 Cd\n0.512659 0.141611 0.833070 Cd\n0.833070 0.141611 0.512659 Cd\n0.512659 0.141611 0.512659 Cd\n0.141611 0.512659 0.512659 Cd\n0.141611 0.833070 0.512659 Cd\n0.141611 0.512659 0.833070 Cd\n0.833070 0.512659 0.512659 Cd\n0.512659 0.512659 0.833070 Cd\n0.512659 0.833070 0.512659 Cd\n0.750000 0.750000 0.750000 Cd\n0.830094 0.830094 0.509718 Cd\n0.830094 0.509718 0.830094 Cd\n0.509718 0.830094 0.830094 Cd\n0.830094 0.830094 0.830094 Cd\n0.913078 0.913078 0.586922 Cd\n0.586922 0.913078 0.586922 Cd\n0.913078 0.586922 0.586922 Cd\n0.586922 0.586922 0.913078 Cd\n0.913078 0.586922 0.913078 Cd\n0.586922 0.913078 0.913078 Cd\n0.763450 0.069156 0.403945 Cd\n0.763450 0.763450 0.403945 Cd\n0.069156 0.763450 0.403945 Cd\n0.763450 0.403945 0.069156 Cd\n0.069156 0.403945 0.763450 Cd\n0.763450 0.403945 0.763450 Cd\n0.403945 0.763450 0.763450 Cd\n0.403945 0.069156 0.763450 Cd\n0.403945 0.763450 0.069156 Cd\n0.069156 0.763450 0.763450 Cd\n0.763450 0.763450 0.069156 Cd\n0.763450 0.069156 0.763450 Cd\n",
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},
{
"id": "mp-1019610",
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Si\n0.900188 0.873508 0.333188 Si\n0.599812 0.373508 0.333188 Si\n0.400188 0.873508 0.166812 Si\n0.900188 0.626492 0.833188 Si\n0.099812 0.126492 0.666812 Si\n0.361540 0.088215 0.118192 Si\n0.638460 0.588215 0.381808 Si\n0.138460 0.911785 0.618192 Si\n0.861540 0.411785 0.881808 Si\n0.638460 0.911785 0.881808 Si\n0.361540 0.411785 0.618192 Si\n0.861540 0.088215 0.381808 Si\n0.138460 0.588215 0.118192 Si\n0.889476 0.154938 0.596051 Si\n0.110524 0.654938 0.903949 Si\n0.610524 0.845062 0.096051 Si\n0.389476 0.345062 0.403949 Si\n0.110524 0.845062 0.403949 Si\n0.889476 0.345062 0.096051 Si\n0.389476 0.154938 0.903949 Si\n0.610524 0.654938 0.596051 Si\n0.180725 0.408959 0.371631 Si\n0.819275 0.908959 0.128369 Si\n0.319275 0.591041 0.871631 Si\n0.680725 0.091041 0.628369 Si\n0.819275 0.591041 0.628369 Si\n0.180725 0.091041 0.871631 Si\n0.680725 0.408959 0.128369 Si\n0.319275 0.908959 0.371631 Si\n0.648876 0.331714 0.920015 Si\n0.351124 0.831714 0.579985 Si\n0.851124 0.668286 0.420015 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O\n0.298177 0.401729 0.351777 O\n0.701823 0.901729 0.148223 O\n",
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{
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},
{
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{
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}
]
}