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{
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{
"id": "mp-1516247",
"created_at": "2022-09-04T14:47:56.605245Z",
"structure_string": "K1 Ca1 Zr1 Sb1 O6\n1.0\n0.000000 -4.086583 -4.086583\n4.086583 0.000000 -4.086583\n4.086583 -4.086583 0.000000\nK Ca Zr Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Sb\n0.756129 0.243871 0.243871 O\n0.243871 0.756129 0.756129 O\n0.756129 0.243871 0.756129 O\n0.243871 0.756129 0.243871 O\n0.756129 0.756129 0.243871 O\n0.243871 0.243871 0.756129 O\n",
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"formula_full": "K1 Ca1 Zr1 Sb1 O6",
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"spacegroup": 216
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{
"id": "mp-1178150",
"created_at": "2022-09-04T14:47:56.678673Z",
"structure_string": "K1 Cu2 H2 S2 O10\n1.0\n3.165344 4.658644 0.000000\n-3.165344 4.658644 0.000000\n0.000000 3.984021 6.972527\nK Cu H S O\n1 2 2 2 10\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.695357 0.695357 0.811181 H\n0.304643 0.304643 0.188819 H\n0.924637 0.924637 0.282619 S\n0.075363 0.075363 0.717381 S\n0.824471 0.824471 0.186555 O\n0.164681 0.770580 0.774237 O\n0.229420 0.835319 0.225763 O\n0.669563 0.669563 0.946271 O\n0.820836 0.820836 0.491306 O\n0.179164 0.179164 0.508694 O\n0.330437 0.330437 0.053729 O\n0.770580 0.164681 0.774237 O\n0.835319 0.229420 0.225763 O\n0.175529 0.175529 0.813445 O\n",
"nsites": 17,
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"H",
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],
"chemical_system": "Cu-H-K-O-S",
"density": 3.1681094411570494,
"density_atomic": 0.0826700655742417,
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"volume_molar": 7.284548183395145,
"formula_full": "K1 Cu2 H2 S2 O10",
"formula_reduced": "KCu2H2(SO5)2",
"formula_anonymous": "AB2C2D2E10",
"energy": -100.61399435,
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"updated_at": "2021-11-28T01:38:19.733000Z",
"spacegroup": 12
},
{
"id": "mp-604490",
"created_at": "2022-09-04T14:47:56.480131Z",
"structure_string": "U4 Ni4 H56 O36 F16\n1.0\n9.455783 0.000000 0.000000\n0.000000 10.157947 0.000000\n0.000000 1.455701 12.126211\nU Ni H O F\n4 4 56 36 16\ndirect\n0.338995 0.869704 0.494820 U\n0.661005 0.130296 0.505180 U\n0.161005 0.869704 0.994820 U\n0.838995 0.130296 0.005180 U\n0.816958 0.627616 0.698904 Ni\n0.316958 0.372384 0.801096 Ni\n0.683042 0.627616 0.198904 Ni\n0.183042 0.372384 0.301096 Ni\n0.946080 0.498914 0.328764 H\n0.162634 0.244139 0.510650 H\n0.678376 0.392889 0.713719 H\n0.144758 0.112748 0.323169 H\n0.459453 0.331235 0.315326 H\n0.617063 0.465254 0.387786 H\n0.355242 0.112748 0.823169 H\n0.455410 0.175516 0.726719 H\n0.188738 0.233787 0.957550 H\n0.337366 0.244139 0.010650 H\n0.837366 0.755861 0.489350 H\n0.347126 0.073552 0.144434 H\n0.399923 0.385874 0.590510 H\n0.596640 0.733959 0.790284 H\n0.495121 0.895175 0.891530 H\n0.600077 0.614126 0.409490 H\n0.688738 0.766213 0.542450 H\n0.924481 0.360854 0.407328 H\n0.882937 0.465254 0.887786 H\n0.544590 0.824484 0.273281 H\n0.644758 0.887252 0.176831 H\n0.575519 0.360854 0.907328 H\n0.955410 0.824484 0.773281 H\n0.004879 0.895175 0.391530 H\n0.311262 0.233787 0.457550 H\n0.053920 0.501086 0.671236 H\n0.855242 0.887252 0.676831 H\n0.117063 0.534746 0.112214 H\n0.811262 0.766213 0.042450 H\n0.903360 0.733959 0.290284 H\n0.100077 0.385874 0.090510 H\n0.780701 0.386711 0.609327 H\n0.959453 0.668765 0.184674 H\n0.075519 0.639146 0.592672 H\n0.044590 0.175516 0.226719 H\n0.040547 0.331235 0.815326 H\n0.504879 0.104825 0.108470 H\n0.553920 0.498914 0.828764 H\n0.219299 0.613289 0.390673 H\n0.096640 0.266041 0.709716 H\n0.652874 0.926448 0.855566 H\n0.995121 0.104825 0.608470 H\n0.152874 0.073552 0.644434 H\n0.446080 0.501086 0.171236 H\n0.178376 0.607111 0.786281 H\n0.403360 0.266041 0.209716 H\n0.662634 0.755861 0.989350 H\n0.321624 0.607111 0.286281 H\n0.540547 0.668765 0.684674 H\n0.847126 0.926448 0.355566 H\n0.899923 0.614126 0.909490 H\n0.280701 0.613289 0.890673 H\n0.382937 0.534746 0.612214 H\n0.424481 0.639146 0.092672 H\n0.821624 0.392889 0.213719 H\n0.719299 0.386711 0.109327 H\n0.637873 0.814858 0.238579 O\n0.768544 0.704619 0.539331 O\n0.852821 0.557378 0.862051 O\n0.902180 0.165437 0.139861 O\n0.220381 0.910273 0.128343 O\n0.970679 0.403338 0.338879 O\n0.913978 0.853442 0.374352 O\n0.086022 0.146558 0.625648 O\n0.395453 0.345685 0.250550 O\n0.231456 0.295381 0.460669 O\n0.597820 0.165437 0.639861 O\n0.755784 0.437442 0.670960 O\n0.529321 0.403338 0.838879 O\n0.862127 0.814858 0.738579 O\n0.470679 0.596662 0.161121 O\n0.779619 0.089727 0.871657 O\n0.402180 0.834563 0.360139 O\n0.731456 0.704619 0.039331 O\n0.744216 0.437442 0.170960 O\n0.586022 0.853442 0.874352 O\n0.352821 0.442622 0.637949 O\n0.147179 0.442622 0.137949 O\n0.647179 0.557378 0.362051 O\n0.244216 0.562558 0.329040 O\n0.604547 0.654315 0.749450 O\n0.029321 0.596662 0.661121 O\n0.279619 0.910273 0.628343 O\n0.362127 0.185142 0.761421 O\n0.413978 0.146558 0.125648 O\n0.720381 0.089727 0.371657 O\n0.097820 0.834563 0.860139 O\n0.255784 0.562558 0.829040 O\n0.895453 0.654315 0.249450 O\n0.268544 0.295381 0.960669 O\n0.104547 0.345685 0.750550 O\n0.137873 0.185142 0.261421 O\n0.172676 0.708481 0.488708 F\n0.845845 0.018892 0.584637 F\n0.419076 0.092212 0.456736 F\n0.052549 0.676764 0.069410 F\n0.947451 0.323236 0.930590 F\n0.672676 0.291519 0.011292 F\n0.827324 0.291519 0.511292 F\n0.345845 0.981108 0.915363 F\n0.327324 0.708481 0.988708 F\n0.919076 0.907788 0.043264 F\n0.154155 0.981108 0.415363 F\n0.552549 0.323236 0.430590 F\n0.080924 0.092212 0.956736 F\n0.580924 0.907788 0.543264 F\n0.447451 0.676764 0.569410 F\n0.654155 0.018892 0.084637 F\n",
"nsites": 116,
"nelements": 5,
"elements": [
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"Ni",
"H",
"O",
"F"
],
"chemical_system": "F-H-Ni-O-U",
"density": 3.0271168311972074,
"density_atomic": 0.0995931408401959,
"volume": 1164.7388466855368,
"volume_molar": 6.046742485672726,
"formula_full": "U4 Ni4 H56 O36 F16",
"formula_reduced": "UNiH14O9F4",
"formula_anonymous": "ABC4D9E14",
"energy": -676.37044258,
"energy_per_atom": -5.830779677413793,
"energy_above_hull": null,
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"band_gap": 2.3034,
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"updated_at": "2021-11-28T01:38:20.290000Z",
"spacegroup": 14
},
{
"id": "mp-1203195",
"created_at": "2022-09-04T14:47:59.741748Z",
"structure_string": "Mg2 Cd1 H24 Br6 O12\n1.0\n6.933360 -5.240031 0.000000\n6.933360 5.240031 0.000000\n2.973098 0.000000 8.166400\nMg Cd H Br O\n2 1 24 6 12\ndirect\n0.321838 0.321838 0.321838 Mg\n0.678162 0.678162 0.678162 Mg\n0.000000 0.000000 0.000000 Cd\n0.060556 0.179327 0.391052 H\n0.179327 0.391052 0.060556 H\n0.391052 0.060556 0.179327 H\n0.939444 0.820673 0.608948 H\n0.820673 0.608948 0.939444 H\n0.608948 0.939444 0.820673 H\n0.152439 0.093201 0.535588 H\n0.093201 0.535589 0.152439 H\n0.535589 0.152439 0.093201 H\n0.847561 0.906799 0.464411 H\n0.906799 0.464412 0.847561 H\n0.464412 0.847561 0.906799 H\n0.623583 0.402300 0.203854 H\n0.402300 0.203854 0.623583 H\n0.203854 0.623583 0.402300 H\n0.376417 0.597700 0.796146 H\n0.597700 0.796146 0.376417 H\n0.796146 0.376417 0.597700 H\n0.488739 0.562885 0.155916 H\n0.562885 0.155916 0.488739 H\n0.155916 0.488739 0.562885 H\n0.511261 0.437115 0.844084 H\n0.437115 0.844084 0.511261 H\n0.844084 0.511261 0.437115 H\n0.847251 0.153095 0.273946 Br\n0.153095 0.273946 0.847251 Br\n0.273946 0.847251 0.153095 Br\n0.152749 0.846905 0.726054 Br\n0.846905 0.726054 0.152749 Br\n0.726054 0.152749 0.846905 Br\n0.143468 0.188984 0.443551 O\n0.188984 0.443551 0.143468 O\n0.443551 0.143468 0.188984 O\n0.856532 0.811016 0.556449 O\n0.811016 0.556449 0.856532 O\n0.556449 0.856532 0.811016 O\n0.508118 0.444709 0.199695 O\n0.444709 0.199695 0.508118 O\n0.199695 0.508118 0.444709 O\n0.491882 0.555291 0.800305 O\n0.555291 0.800305 0.491882 O\n0.800305 0.491882 0.555291 O\n",
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],
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"volume": 593.3873052465685,
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"formula_full": "Mg2 Cd1 H24 Br6 O12",
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"spacegroup": 148
},
{
"id": "mp-726838",
"created_at": "2022-09-04T14:47:57.027126Z",
"structure_string": "K1 Ni1 H9 C2 O10\n1.0\n5.343457 0.000000 0.000000\n-2.051967 -6.362314 0.000000\n0.020119 3.241904 -6.198054\nK Ni H C O\n1 1 9 2 10\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Ni\n0.354713 0.001984 0.871717 H\n0.645287 0.998016 0.128283 H\n0.415423 0.408867 0.752139 H\n0.584577 0.591133 0.247861 H\n0.004465 0.177813 0.582732 H\n0.995536 0.822187 0.417268 H\n0.196228 0.004715 0.601004 H\n0.803772 0.995285 0.398996 H\n0.000000 0.500000 0.000000 H\n0.629571 0.718619 0.795248 C\n0.370429 0.281381 0.204752 C\n0.459867 0.250247 0.767721 O\n0.540133 0.749753 0.232279 O\n0.134012 0.250051 0.509282 O\n0.865988 0.749949 0.490718 O\n0.716813 0.033738 0.704056 O\n0.283187 0.966262 0.295944 O\n0.393140 0.660520 0.749914 O\n0.606860 0.339480 0.250086 O\n0.800021 0.436578 0.945489 O\n0.199979 0.563422 0.054511 O\n",
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"volume": 210.7137002548977,
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"formula_full": "K1 Ni1 H9 C2 O10",
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},
{
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{
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}
]
}