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{
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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": "2022-09-04T14:44:26.756550Z",
"structure_string": "Ba2 Na2 Al2 Mo12 H52 O68\n1.0\n5.779407 12.005414 0.000000\n-5.779407 12.005414 0.000000\n0.000000 1.121566 11.266064\nBa Na Al Mo H O\n2 2 2 12 52 68\ndirect\n0.345200 0.654800 0.250000 Ba\n0.654800 0.345200 0.750000 Ba\n0.957518 0.042482 0.250000 Na\n0.042482 0.957518 0.750000 Na\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.966208 0.671607 0.220371 Mo\n0.328393 0.033792 0.279629 Mo\n0.033792 0.328393 0.779629 Mo\n0.671607 0.966208 0.720371 Mo\n0.832035 0.525281 0.248944 Mo\n0.474719 0.167965 0.251056 Mo\n0.167965 0.474719 0.751056 Mo\n0.525281 0.832035 0.748944 Mo\n0.865384 0.351008 0.029672 Mo\n0.648992 0.134616 0.470328 Mo\n0.134616 0.648992 0.970328 Mo\n0.351008 0.865384 0.529672 Mo\n0.809580 0.566857 0.873604 H\n0.433143 0.190420 0.626396 H\n0.190420 0.433143 0.126396 H\n0.566857 0.809580 0.373604 H\n0.221556 0.288815 0.930004 H\n0.711185 0.778444 0.569996 H\n0.778444 0.711185 0.069996 H\n0.288815 0.221556 0.430004 H\n0.928083 0.692569 0.849288 H\n0.307431 0.071917 0.650712 H\n0.071917 0.307431 0.150712 H\n0.692569 0.928083 0.349288 H\n0.214097 0.932254 0.152383 H\n0.067746 0.785903 0.347617 H\n0.785903 0.067746 0.847617 H\n0.932254 0.214097 0.652383 H\n0.148859 0.931725 0.045670 H\n0.068275 0.851141 0.454330 H\n0.851141 0.068275 0.954330 H\n0.931725 0.148859 0.545670 H\n0.566023 0.339691 0.194391 H\n0.660309 0.433977 0.305609 H\n0.433977 0.660309 0.805609 H\n0.339691 0.566023 0.694391 H\n0.509693 0.395920 0.069595 H\n0.604080 0.490307 0.430405 H\n0.490307 0.604080 0.930405 H\n0.395920 0.509693 0.569595 H\n0.253680 0.521020 0.459665 H\n0.478980 0.746320 0.040335 H\n0.746320 0.478980 0.540335 H\n0.521020 0.253680 0.959665 H\n0.391890 0.406973 0.413830 H\n0.593027 0.608110 0.086170 H\n0.608110 0.593027 0.586170 H\n0.406973 0.391890 0.913830 H\n0.775072 0.043511 0.127673 H\n0.956489 0.224928 0.372327 H\n0.224928 0.956489 0.872327 H\n0.043511 0.775072 0.627673 H\n0.907870 0.915634 0.088792 H\n0.084366 0.092130 0.411208 H\n0.092130 0.084366 0.911208 H\n0.915634 0.907870 0.588792 H\n0.581710 0.891556 0.099453 H\n0.108444 0.418290 0.400547 H\n0.418290 0.108444 0.900547 H\n0.891556 0.581710 0.599453 H\n0.607980 0.870537 0.962236 H\n0.129463 0.392020 0.537764 H\n0.392020 0.129463 0.037764 H\n0.870537 0.607980 0.462236 H\n0.890123 0.490458 0.909510 O\n0.509542 0.109877 0.590490 O\n0.109877 0.509542 0.090490 O\n0.490458 0.890123 0.409510 O\n0.135526 0.367511 0.899873 O\n0.632489 0.864474 0.600127 O\n0.864474 0.632489 0.100127 O\n0.367511 0.135526 0.399873 O\n0.005895 0.613277 0.886491 O\n0.386723 0.994105 0.613509 O\n0.994105 0.386723 0.113509 O\n0.613277 0.005895 0.386491 O\n0.980548 0.754337 0.075008 O\n0.245663 0.019452 0.424992 O\n0.019452 0.245663 0.924992 O\n0.754337 0.980548 0.575008 O\n0.822245 0.808694 0.277664 O\n0.191306 0.177755 0.222336 O\n0.177755 0.191306 0.722336 O\n0.808694 0.822245 0.777664 O\n0.087576 0.646662 0.298705 O\n0.353338 0.912424 0.201295 O\n0.912424 0.353338 0.701295 O\n0.646662 0.087576 0.798705 O\n0.961258 0.538463 0.305214 O\n0.461537 0.038742 0.194786 O\n0.038742 0.461537 0.694786 O\n0.538463 0.961258 0.805214 O\n0.693372 0.666717 0.305407 O\n0.333283 0.306628 0.194593 O\n0.306628 0.333283 0.694593 O\n0.666717 0.693372 0.805407 O\n0.866716 0.400573 0.349063 O\n0.599427 0.133284 0.150937 O\n0.133284 0.599427 0.650937 O\n0.400573 0.866716 0.849063 O\n0.752387 0.503809 0.126347 O\n0.496191 0.247613 0.373653 O\n0.247613 0.496191 0.873653 O\n0.503809 0.752387 0.626347 O\n0.895921 0.232056 0.133170 O\n0.767944 0.104079 0.366830 O\n0.104079 0.767944 0.866830 O\n0.232056 0.895921 0.633170 O\n0.751463 0.377095 0.939005 O\n0.622905 0.248537 0.560995 O\n0.248537 0.622905 0.060995 O\n0.377095 0.751463 0.439005 O\n0.160691 0.908776 0.132378 O\n0.091224 0.839309 0.367622 O\n0.839309 0.091224 0.867622 O\n0.908776 0.160691 0.632378 O\n0.522104 0.418578 0.145262 O\n0.581422 0.477896 0.354738 O\n0.477896 0.581422 0.854738 O\n0.418578 0.522104 0.645262 O\n0.337642 0.498354 0.435918 O\n0.501646 0.662358 0.064082 O\n0.662358 0.501646 0.564082 O\n0.498354 0.337642 0.935918 O\n0.863659 0.007684 0.100681 O\n0.992316 0.136341 0.399319 O\n0.136341 0.992316 0.899319 O\n0.007684 0.863659 0.600681 O\n0.631523 0.824792 0.040340 O\n0.175208 0.368477 0.459660 O\n0.368477 0.175208 0.959660 O\n0.824792 0.631523 0.540340 O\n",
"nsites": 138,
"nelements": 6,
"elements": [
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"Na",
"Al",
"Mo",
"H",
"O"
],
"chemical_system": "Al-Ba-H-Mo-Na-O",
"density": 2.8319600536603904,
"density_atomic": 0.08827067670746261,
"volume": 1563.3730831966438,
"volume_molar": 6.822357077829985,
"formula_full": "Ba2 Na2 Al2 Mo12 H52 O68",
"formula_reduced": "BaNaAlMo6(H13O17)2",
"formula_anonymous": "ABCD6E26F34",
"energy": -889.9361129,
"energy_per_atom": -6.448812412318841,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -804.7961129,
"band_gap": 3.4128,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0639711,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.509000Z",
"spacegroup": 15
},
{
"id": "mp-1208176",
"created_at": "2022-09-04T14:46:18.186685Z",
"structure_string": "Zn122 Pd16\n1.0\n6.328103 4.558981 -0.000000\n-6.328103 4.558981 -0.000000\n0.000000 -0.000000 36.058746\nZn Pd\n122 16\ndirect\n0.324359 0.093816 0.344235 Zn\n0.675641 0.906184 0.655765 Zn\n0.175641 0.406184 0.844235 Zn\n0.593816 0.824359 0.155765 Zn\n0.824359 0.593816 0.155765 Zn\n0.406184 0.175641 0.844235 Zn\n0.906184 0.675641 0.655765 Zn\n0.093816 0.324359 0.344235 Zn\n0.419625 0.779126 0.087680 Zn\n0.580375 0.220874 0.912320 Zn\n0.080375 0.720874 0.587680 Zn\n0.279126 0.919625 0.412320 Zn\n0.919625 0.279126 0.412320 Zn\n0.720874 0.080375 0.587680 Zn\n0.220874 0.580375 0.912320 Zn\n0.779126 0.419625 0.087680 Zn\n0.046271 0.046271 0.464027 Zn\n0.953729 0.953729 0.535973 Zn\n0.453729 0.453729 0.964027 Zn\n0.546271 0.546271 0.035973 Zn\n0.273954 0.914915 0.034248 Zn\n0.726046 0.085085 0.965752 Zn\n0.226046 0.585085 0.534248 Zn\n0.414915 0.773954 0.465752 Zn\n0.773954 0.414915 0.465752 Zn\n0.585085 0.226046 0.534248 Zn\n0.085085 0.726046 0.965752 Zn\n0.914915 0.273954 0.034248 Zn\n0.405798 0.154213 0.220205 Zn\n0.594202 0.845787 0.779795 Zn\n0.094202 0.345787 0.720205 Zn\n0.654213 0.905798 0.279795 Zn\n0.905798 0.654213 0.279795 Zn\n0.345787 0.094202 0.720205 Zn\n0.845787 0.594202 0.779795 Zn\n0.154213 0.405798 0.220205 Zn\n0.574362 0.210559 0.025966 Zn\n0.425638 0.789441 0.974034 Zn\n0.925638 0.289441 0.525966 Zn\n0.710559 0.074362 0.474034 Zn\n0.074362 0.710559 0.474034 Zn\n0.289441 0.925638 0.525966 Zn\n0.789441 0.425638 0.974034 Zn\n0.210559 0.574362 0.025966 Zn\n0.034901 0.034901 0.079735 Zn\n0.965099 0.965099 0.920265 Zn\n0.465099 0.465099 0.579735 Zn\n0.534901 0.534901 0.420265 Zn\n0.723099 0.081861 0.101011 Zn\n0.276901 0.918139 0.898989 Zn\n0.776901 0.418139 0.601011 Zn\n0.581861 0.223099 0.398989 Zn\n0.223099 0.581861 0.398989 Zn\n0.418139 0.776901 0.601011 Zn\n0.918139 0.276901 0.898989 Zn\n0.081861 0.723099 0.101011 Zn\n0.669037 0.908402 0.032572 Zn\n0.330963 0.091598 0.967428 Zn\n0.830963 0.591598 0.532572 Zn\n0.408402 0.169037 0.467428 Zn\n0.169037 0.408402 0.467428 Zn\n0.591598 0.830963 0.532572 Zn\n0.091598 0.330963 0.967428 Zn\n0.908402 0.669037 0.032572 Zn\n0.390958 0.132718 0.093103 Zn\n0.609042 0.867282 0.906897 Zn\n0.109042 0.367282 0.593103 Zn\n0.632718 0.890958 0.406897 Zn\n0.890958 0.632718 0.406897 Zn\n0.367282 0.109042 0.593103 Zn\n0.867282 0.609042 0.906897 Zn\n0.132718 0.390958 0.093103 Zn\n0.297352 0.930067 0.158239 Zn\n0.702648 0.069933 0.841761 Zn\n0.202648 0.569933 0.658239 Zn\n0.430067 0.797352 0.341761 Zn\n0.797352 0.430067 0.341761 Zn\n0.569933 0.202648 0.658239 Zn\n0.069933 0.702648 0.841761 Zn\n0.930067 0.297352 0.158239 Zn\n0.579538 0.219838 0.288339 Zn\n0.420462 0.780162 0.711661 Zn\n0.920462 0.280162 0.788339 Zn\n0.719838 0.079538 0.211661 Zn\n0.079538 0.719838 0.211661 Zn\n0.280162 0.920462 0.788339 Zn\n0.780162 0.420462 0.711661 Zn\n0.219838 0.579538 0.288339 Zn\n0.481336 0.481336 0.113801 Zn\n0.518664 0.518664 0.886199 Zn\n0.018664 0.018664 0.613801 Zn\n0.981336 0.981336 0.386199 Zn\n0.456724 0.456724 0.345442 Zn\n0.543276 0.543276 0.654558 Zn\n0.043276 0.043276 0.845442 Zn\n0.956724 0.956724 0.154558 Zn\n0.278407 0.918643 0.276646 Zn\n0.721593 0.081357 0.723354 Zn\n0.221593 0.581357 0.776646 Zn\n0.418643 0.778407 0.223354 Zn\n0.778407 0.418643 0.223354 Zn\n0.581357 0.221593 0.776646 Zn\n0.081357 0.721593 0.723354 Zn\n0.918643 0.278407 0.276646 Zn\n0.588701 0.230573 0.155203 Zn\n0.411299 0.769427 0.844797 Zn\n0.911299 0.269427 0.655203 Zn\n0.730573 0.088701 0.344797 Zn\n0.088701 0.730573 0.344797 Zn\n0.269427 0.911299 0.655203 Zn\n0.769427 0.411299 0.844797 Zn\n0.230573 0.588701 0.155203 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.045843 0.045843 0.227153 Zn\n0.954157 0.954157 0.772847 Zn\n0.454157 0.454157 0.727153 Zn\n0.545843 0.545843 0.272847 Zn\n0.493034 0.493034 0.193134 Zn\n0.506966 0.506966 0.806866 Zn\n0.006966 0.006966 0.693134 Zn\n0.993034 0.993034 0.306866 Zn\n0.245921 0.245921 0.156187 Pd\n0.754079 0.754079 0.843813 Pd\n0.254079 0.254079 0.656187 Pd\n0.745921 0.745921 0.343813 Pd\n0.257655 0.257655 0.280741 Pd\n0.742345 0.742345 0.719259 Pd\n0.242345 0.242345 0.780741 Pd\n0.757655 0.757655 0.219258 Pd\n0.256756 0.256756 0.031593 Pd\n0.743244 0.743244 0.968407 Pd\n0.243244 0.243244 0.531593 Pd\n0.756756 0.756756 0.468407 Pd\n0.253806 0.253806 0.406437 Pd\n0.746194 0.746194 0.593563 Pd\n0.246194 0.246194 0.906437 Pd\n0.753806 0.753806 0.093563 Pd\n",
"nsites": 138,
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"elements": [
"Zn",
"Pd"
],
"chemical_system": "Pd-Zn",
"density": 7.727872695477203,
"density_atomic": 0.06632803781557595,
"volume": 2080.568105809293,
"volume_molar": 9.079328981123286,
"formula_full": "Zn122 Pd16",
"formula_reduced": "Zn61Pd8",
"formula_anonymous": "A8B61",
"energy": -261.7167136,
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"total_magnetization": 0.0001064,
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"updated_at": "2021-11-28T01:37:30.265000Z",
"spacegroup": 64
}
]
}