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{
"id": "mp-1113860",
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{
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"elements": [
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"formula_full": "Rb4 Nb12 V4 Cl44",
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{
"id": "mp-1195415",
"created_at": "2022-09-04T14:48:21.254659Z",
"structure_string": "Rb4 Nb4 V8 O32\n1.0\n5.693289 0.000000 0.000000\n0.000000 9.214281 0.000000\n0.000000 0.000000 15.232575\nRb Nb V O\n4 4 8 32\ndirect\n0.250000 0.448121 0.615807 Rb\n0.250000 0.051879 0.115807 Rb\n0.750000 0.551879 0.384193 Rb\n0.750000 0.948121 0.884193 Rb\n0.250000 0.995533 0.659854 Nb\n0.250000 0.504467 0.159854 Nb\n0.750000 0.004467 0.340146 Nb\n0.750000 0.495533 0.840146 Nb\n0.250000 0.245666 0.839534 V\n0.250000 0.254334 0.339534 V\n0.750000 0.754334 0.160466 V\n0.750000 0.745666 0.660466 V\n0.250000 0.819270 0.438406 V\n0.250000 0.680730 0.938406 V\n0.750000 0.180730 0.561594 V\n0.750000 0.319270 0.061594 V\n0.997841 0.347086 0.809433 O\n0.502159 0.152914 0.309433 O\n0.497841 0.652914 0.190567 O\n0.002159 0.847086 0.690567 O\n0.002159 0.652914 0.190567 O\n0.497841 0.847086 0.690567 O\n0.502159 0.347086 0.809433 O\n0.997841 0.152914 0.309433 O\n0.996927 0.862616 0.374438 O\n0.503073 0.637384 0.874438 O\n0.496927 0.137384 0.625562 O\n0.003073 0.362616 0.125562 O\n0.003073 0.137384 0.625562 O\n0.496927 0.362616 0.125562 O\n0.503073 0.862616 0.374438 O\n0.996927 0.637384 0.874438 O\n0.250000 0.075117 0.781947 O\n0.250000 0.424883 0.281947 O\n0.750000 0.924883 0.218053 O\n0.750000 0.575117 0.718053 O\n0.250000 0.919272 0.536504 O\n0.250000 0.580728 0.036504 O\n0.750000 0.080728 0.463496 O\n0.750000 0.419272 0.963496 O\n0.250000 0.215056 0.945825 O\n0.250000 0.284944 0.445825 O\n0.750000 0.784944 0.054175 O\n0.750000 0.715056 0.554175 O\n0.250000 0.642867 0.458380 O\n0.250000 0.857133 0.958380 O\n0.750000 0.357133 0.541620 O\n0.750000 0.142867 0.041620 O\n",
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"formula_full": "Rb4 Nb4 V8 O32",
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"energy": -399.88748486,
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"updated_at": "2021-11-28T01:39:38.229000Z",
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},
{
"id": "mp-1219587",
"created_at": "2022-09-04T14:46:56.478018Z",
"structure_string": "Rb2 Nb2 W2 O12\n1.0\n-3.706102 3.740252 5.280111\n3.706102 -3.740252 5.280111\n3.706102 3.740252 -5.280111\nRb Nb W O\n2 2 2 12\ndirect\n0.623939 0.873939 0.750000 Rb\n0.376061 0.126061 0.250000 Rb\n0.500000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.000000 0.500000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.058965 0.808965 0.250000 O\n0.686318 0.436318 0.250000 O\n0.059725 0.817578 0.622869 O\n0.694709 0.436856 0.877131 O\n0.694709 0.817578 0.257853 O\n0.059725 0.436856 0.242147 O\n0.941035 0.191035 0.750000 O\n0.313682 0.563682 0.750000 O\n0.940275 0.182422 0.377131 O\n0.305291 0.563144 0.122869 O\n0.305291 0.182422 0.742147 O\n0.940275 0.563144 0.757853 O\n",
"nsites": 18,
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],
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"formula_full": "Rb2 Nb2 W2 O12",
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},
{
"id": "mp-1110807",
"created_at": "2022-09-04T14:39:35.511148Z",
"structure_string": "Rb2 Nd1 Ag1 Br6\n1.0\n0.000000 5.749665 5.749665\n5.749665 0.000000 5.749665\n5.749665 5.749665 0.000000\nRb Nd Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Ag\n0.750514 0.249486 0.249486 Br\n0.249486 0.249486 0.750514 Br\n0.249486 0.750514 0.750514 Br\n0.249486 0.750514 0.249486 Br\n0.750514 0.249486 0.750514 Br\n0.750514 0.750514 0.249486 Br\n",
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{
"id": "mp-1110806",
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"structure_string": "Rb2 Nd1 Ag1 Cl6\n1.0\n0.000000 5.476998 5.476998\n5.476998 0.000000 5.476998\n5.476998 5.476998 0.000000\nRb Nd Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Ag\n0.749027 0.250973 0.250973 Cl\n0.250973 0.250973 0.749027 Cl\n0.250973 0.749027 0.749027 Cl\n0.250973 0.749027 0.250973 Cl\n0.749027 0.250973 0.749027 Cl\n0.749027 0.749027 0.250973 Cl\n",
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"formula_full": "Rb2 Nd1 Ag1 Cl6",
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{
"id": "mp-1110789",
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"structure_string": "Rb2 Nd1 Ag1 F6\n1.0\n0.000000 4.734949 4.734949\n4.734949 0.000000 4.734949\n4.734949 4.734949 0.000000\nRb Nd Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Ag\n0.740038 0.259962 0.259962 F\n0.259962 0.259962 0.740038 F\n0.259962 0.740038 0.740038 F\n0.259962 0.740038 0.259962 F\n0.740038 0.259962 0.740038 F\n0.740038 0.740038 0.259962 F\n",
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{
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"structure_string": "Rb2 Nd1 Ag1 I6\n1.0\n0.000000 6.145288 6.145288\n6.145288 0.000000 6.145288\n6.145288 6.145288 0.000000\nRb Nd Ag I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Ag\n0.752807 0.247193 0.247193 I\n0.247193 0.247193 0.752807 I\n0.247193 0.752807 0.752807 I\n0.247193 0.752807 0.247193 I\n0.752807 0.247193 0.752807 I\n0.752807 0.752807 0.247193 I\n",
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"formula_full": "Rb2 Nd1 Ag1 I6",
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{
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"structure_string": "Rb8 Nd1 As4 S16\n1.0\n-4.643647 5.175714 9.666129\n4.643647 -5.175714 9.666129\n4.643647 5.175714 -9.666129\nRb Nd As S\n8 1 4 16\ndirect\n0.253290 0.753290 0.500000 Rb\n0.746710 0.246710 0.500000 Rb\n0.212709 0.212709 0.000000 Rb\n0.787291 0.787291 0.000000 Rb\n0.841939 0.713391 0.395285 Rb\n0.681893 0.286609 0.128547 Rb\n0.158061 0.553346 0.871453 Rb\n0.318107 0.446654 0.604715 Rb\n0.500000 0.000000 0.500000 Nd\n0.143913 0.081073 0.471490 As\n0.390417 0.918927 0.062840 As\n0.856087 0.327577 0.937160 As\n0.609583 0.672423 0.528510 As\n0.366495 0.223237 0.719322 S\n0.496085 0.776763 0.143258 S\n0.633505 0.352827 0.856742 S\n0.503915 0.647173 0.280678 S\n0.170077 0.785619 0.793646 S\n0.008027 0.214381 0.384457 S\n0.829923 0.623570 0.615543 S\n0.991973 0.376430 0.206354 S\n0.030860 0.022509 0.520005 S\n0.497496 0.977491 0.008351 S\n0.969140 0.489145 0.991649 S\n0.502504 0.510855 0.479995 S\n0.604330 0.922657 0.738589 S\n0.815933 0.077343 0.681674 S\n0.395670 0.134259 0.318326 S\n0.184068 0.865741 0.261411 S\n",
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"formula_full": "Rb8 Nd1 As4 S16",
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{
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"elements": [
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],
"chemical_system": "Au-Cl-Nd-Rb",
"density": 3.655167243523852,
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"volume": 329.3042067110702,
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"formula_full": "Rb2 Nd1 Au1 Cl6",
"formula_reduced": "Rb2NdAuCl6",
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"updated_at": "2021-11-28T01:37:41.041000Z",
"spacegroup": 225
},
{
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"created_at": "2022-09-04T14:46:52.330499Z",
"structure_string": "Rb2 Nd2 Cl8 O8\n1.0\n7.167464 0.000000 0.000000\n0.000000 8.367354 0.000000\n0.000000 0.000000 8.825667\nRb Nd Cl O\n2 2 8 8\ndirect\n0.000000 0.108265 0.000000 Rb\n0.500000 0.891735 0.500000 Rb\n0.000000 0.403215 0.500000 Nd\n0.500000 0.596785 0.000000 Nd\n0.171769 0.581331 0.204500 Cl\n0.828231 0.581331 0.795500 Cl\n0.328231 0.418669 0.704500 Cl\n0.671769 0.418669 0.295500 Cl\n0.144222 0.159811 0.336634 Cl\n0.855778 0.159811 0.663366 Cl\n0.355778 0.840189 0.836634 Cl\n0.644222 0.840189 0.163366 Cl\n0.442577 0.178137 0.051887 O\n0.557423 0.178137 0.948113 O\n0.057423 0.821863 0.551887 O\n0.942577 0.821863 0.448113 O\n0.235152 0.564211 0.386654 O\n0.764848 0.564211 0.613346 O\n0.264848 0.435789 0.886654 O\n0.735152 0.435789 0.113346 O\n",
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],
"chemical_system": "Cl-Nd-O-Rb",
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"formula_full": "Rb2 Nd2 Cl8 O8",
"formula_reduced": "RbNd(ClO)4",
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},
{
"id": "mp-1210461",
"created_at": "2022-09-04T14:42:08.358770Z",
"structure_string": "Rb18 Nd6 Cl36 O12\n1.0\n6.141260 -10.636974 0.000000\n6.141260 10.636974 0.000000\n0.000000 0.000000 16.823373\nRb Nd Cl O\n18 6 36 12\ndirect\n0.666667 0.333333 0.892715 Rb\n0.333333 0.666667 0.107285 Rb\n0.333333 0.666667 0.392715 Rb\n0.666667 0.333333 0.607285 Rb\n0.554615 0.934288 0.884226 Rb\n0.445385 0.065712 0.115774 Rb\n0.379672 0.445385 0.884226 Rb\n0.445385 0.065712 0.384226 Rb\n0.620328 0.554615 0.115774 Rb\n0.554615 0.934288 0.615774 Rb\n0.065712 0.620328 0.884226 Rb\n0.620328 0.554615 0.384226 Rb\n0.934288 0.379672 0.115774 Rb\n0.379672 0.445385 0.615774 Rb\n0.934288 0.379672 0.384226 Rb\n0.065712 0.620328 0.615774 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.965367 0.194380 0.750000 Nd\n0.034633 0.805620 0.250000 Nd\n0.229012 0.034633 0.750000 Nd\n0.770988 0.965367 0.250000 Nd\n0.805620 0.770988 0.750000 Nd\n0.194380 0.229012 0.250000 Nd\n0.824026 0.972012 0.847909 Cl\n0.175974 0.027988 0.152091 Cl\n0.147986 0.175974 0.847909 Cl\n0.175974 0.027988 0.347909 Cl\n0.852014 0.824026 0.152091 Cl\n0.824026 0.972012 0.652091 Cl\n0.027988 0.852014 0.847909 Cl\n0.852014 0.824026 0.347909 Cl\n0.972012 0.147986 0.152091 Cl\n0.147986 0.175974 0.652091 Cl\n0.972012 0.147986 0.347909 Cl\n0.027988 0.852014 0.652091 Cl\n0.576730 0.704448 0.969466 Cl\n0.423270 0.295552 0.030534 Cl\n0.127718 0.423270 0.969466 Cl\n0.423270 0.295552 0.469466 Cl\n0.872282 0.576730 0.030534 Cl\n0.576730 0.704448 0.530534 Cl\n0.295552 0.872282 0.969466 Cl\n0.872282 0.576730 0.469466 Cl\n0.704448 0.127718 0.030534 Cl\n0.127718 0.423270 0.530534 Cl\n0.704448 0.127718 0.469466 Cl\n0.295552 0.872282 0.530534 Cl\n0.727541 0.178718 0.750000 Cl\n0.272459 0.821282 0.250000 Cl\n0.451177 0.272459 0.750000 Cl\n0.548823 0.727541 0.250000 Cl\n0.821282 0.548823 0.750000 Cl\n0.178718 0.451177 0.250000 Cl\n0.538915 0.673504 0.750000 Cl\n0.461085 0.326496 0.250000 Cl\n0.134589 0.461085 0.750000 Cl\n0.865411 0.538915 0.250000 Cl\n0.326496 0.865411 0.750000 Cl\n0.673504 0.134589 0.250000 Cl\n0.973245 0.335888 0.856969 O\n0.026755 0.664112 0.143031 O\n0.362643 0.026755 0.856969 O\n0.026755 0.664112 0.356969 O\n0.637357 0.973245 0.143031 O\n0.973245 0.335888 0.643031 O\n0.664112 0.637357 0.856969 O\n0.637357 0.973245 0.356969 O\n0.335888 0.362643 0.143031 O\n0.362643 0.026755 0.643031 O\n0.335888 0.362643 0.356969 O\n0.664112 0.637357 0.643031 O\n",
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],
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"volume": 2197.9542665023555,
"volume_molar": 18.38387496794408,
"formula_full": "Rb18 Nd6 Cl36 O12",
"formula_reduced": "Rb3Nd(Cl3O)2",
"formula_anonymous": "AB2C3D6",
"energy": -280.87188533999995,
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"updated_at": "2021-11-28T01:35:33.100000Z",
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}
]
}