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{
"id": "jvasp-108597",
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"structure_string": "Rb2 Ga1 Ag1 Cl6\n1.0\n6.212501 -0.000000 3.586789\n2.070834 5.857202 3.586789\n-0.000000 -0.000000 7.173578\nRb Ga Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500001 Ag\n0.763517 0.236483 0.236483 Cl\n0.236483 0.236483 0.763517 Cl\n0.236483 0.763517 0.763518 Cl\n0.236483 0.763517 0.236484 Cl\n0.763517 0.236483 0.763517 Cl\n0.763516 0.763517 0.236484 Cl\n",
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{
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"structure_string": "Ba2 Nd4 Pt2 O10\n1.0\n6.807319 0.000000 -0.000000\n0.000000 6.807319 0.000000\n0.000000 0.000000 5.975401\nBa Nd Pt O\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.173371 0.326629 0.500000 Nd\n0.673371 0.173371 0.500000 Nd\n0.326629 0.826629 0.500000 Nd\n0.826629 0.673371 0.500000 Nd\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.139883 0.639918 0.746784 O\n0.860118 0.360082 0.746784 O\n0.500000 0.500000 0.500000 O\n0.360082 0.139883 0.253216 O\n0.000000 0.000000 0.500000 O\n0.860082 0.360118 0.253216 O\n0.139918 0.639883 0.253216 O\n0.360118 0.139918 0.746784 O\n0.639883 0.860082 0.746784 O\n0.639918 0.860118 0.253216 O\n",
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{
"id": "jvasp-46244",
"created_at": "2022-09-04T14:38:08.513013Z",
"updated_at": "2022-09-04T14:38:08.513039Z",
"structure_string": "Li4 Al2 Co2 O8\n1.0\n4.963746 0.000000 0.000000\n0.000000 5.454581 0.000000\n0.000000 0.000000 6.210726\nLi Al Co O\n4 2 2 8\ndirect\n0.006833 0.664672 0.249860 Li\n0.506833 0.335328 0.250140 Li\n0.006833 0.664672 0.750141 Li\n0.506833 0.335328 0.749860 Li\n0.501594 0.837349 0.000000 Al\n0.001593 0.162651 0.500000 Al\n0.004639 0.171815 0.000000 Co\n0.504640 0.828185 0.500000 Co\n0.141147 0.847760 0.000000 O\n0.624722 0.145170 0.000000 O\n0.107117 0.318908 0.261266 O\n0.607117 0.681092 0.238735 O\n0.124721 0.854830 0.500000 O\n0.641148 0.152239 0.500000 O\n0.607117 0.681092 0.761266 O\n0.107117 0.318908 0.738735 O\n",
"nsites": 16,
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"volume": 168.1563667550999,
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"formula_full": "Li4 Al2 Co2 O8",
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},
{
"id": "jvasp-38110",
"created_at": "2022-09-04T14:38:28.794102Z",
"updated_at": "2022-09-04T14:38:28.794122Z",
"structure_string": "Rb2 Br1 Cl6 F1\n1.0\n-0.000000 5.043352 5.043352\n5.043352 -0.000000 5.043352\n5.043352 5.043352 0.000000\nRb Br Cl F\n2 1 6 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Br\n0.254188 0.745812 0.745812 Cl\n0.254188 0.745812 0.254188 Cl\n0.745812 0.254188 0.745812 Cl\n0.745812 0.745812 0.254188 Cl\n0.254188 0.254188 0.745812 Cl\n0.745812 0.254188 0.254188 Cl\n0.000000 0.000000 0.000000 F\n",
"nsites": 10,
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],
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"volume": 256.5593448282624,
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"formula_full": "Rb2 Br1 Cl6 F1",
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{
"id": "jvasp-46191",
"created_at": "2022-09-04T14:38:04.729615Z",
"updated_at": "2022-09-04T14:38:04.729640Z",
"structure_string": "Li4 Fe2 B2 O8\n1.0\n3.469542 3.634607 -0.038444\n-3.469542 3.634607 0.038444\n-0.067435 0.000000 6.068910\nLi Fe B O\n4 2 2 8\ndirect\n0.323305 0.676696 0.716291 Li\n0.176545 0.176545 0.500000 Li\n0.823456 0.823455 0.500000 Li\n0.676696 0.323305 0.283709 Li\n0.195232 0.195232 -0.000000 Fe\n0.804769 0.804769 0.000000 Fe\n0.318141 0.681859 0.256486 B\n0.681860 0.318141 0.743514 B\n0.199108 0.800893 0.029713 O\n0.198697 0.801304 0.437681 O\n0.614977 0.717231 0.245950 O\n0.282770 0.385024 0.245950 O\n0.385025 0.282769 0.754050 O\n0.717232 0.614976 0.754050 O\n0.801305 0.198696 0.562319 O\n0.800894 0.199107 0.970287 O\n",
"nsites": 16,
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},
{
"id": "jvasp-109231",
"created_at": "2022-09-04T14:38:20.135762Z",
"updated_at": "2022-09-04T14:38:20.135788Z",
"structure_string": "Na2 Ga1 Ag1 Br6\n1.0\n6.516091 -0.000000 3.762067\n2.172030 6.143430 3.762067\n-0.000000 -0.000000 7.524134\nNa Ga Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.758977 0.241023 0.241023 Br\n0.241023 0.241023 0.758977 Br\n0.241023 0.758977 0.758977 Br\n0.241023 0.758977 0.241023 Br\n0.758977 0.241023 0.758977 Br\n0.758977 0.758977 0.241024 Br\n",
"nsites": 10,
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"volume": 301.19972873930305,
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"formula_full": "Na2 Ga1 Ag1 Br6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-46893",
"created_at": "2022-09-04T14:38:04.686012Z",
"updated_at": "2022-09-04T14:38:04.686043Z",
"structure_string": "Li4 Ti4 Co4 O16\n1.0\n5.904892 0.000000 0.000000\n0.000000 5.904892 0.000000\n0.000000 0.000000 8.245129\nLi Ti Co O\n4 4 4 16\ndirect\n0.000000 0.227086 0.000000 Li\n0.000000 0.772914 0.500000 Li\n0.227086 0.000000 0.250000 Li\n0.772914 0.000000 0.750000 Li\n0.223329 0.500000 0.250000 Ti\n0.500000 0.223329 0.000000 Ti\n0.500000 0.776671 0.500000 Ti\n0.776671 0.500000 0.750000 Ti\n0.744119 0.744119 0.125000 Co\n0.744119 0.255880 0.375000 Co\n0.255880 0.744119 0.875000 Co\n0.255880 0.255880 0.625000 Co\n0.736538 0.989512 0.495077 O\n0.736538 0.010487 0.004923 O\n0.737053 0.486735 0.987908 O\n0.737053 0.513264 0.512093 O\n0.513264 0.737053 0.737908 O\n0.513264 0.262946 0.762093 O\n0.486735 0.737053 0.262093 O\n0.010487 0.736538 0.245077 O\n0.262946 0.513264 0.487908 O\n0.262946 0.486735 0.012093 O\n0.263462 0.989512 0.504923 O\n0.263462 0.010487 0.995078 O\n0.989512 0.263462 0.745078 O\n0.010487 0.263462 0.254923 O\n0.486735 0.262946 0.237907 O\n0.989512 0.736538 0.754923 O\n",
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{
"id": "jvasp-32793",
"created_at": "2022-09-04T14:38:07.677070Z",
"updated_at": "2022-09-04T14:38:07.677080Z",
"structure_string": "Nb2 As2 P2 Cl26\n1.0\n9.294708 0.122786 0.000000\n-4.088701 8.348006 -0.000000\n0.000000 0.000000 11.413485\nNb As P Cl\n2 2 2 26\ndirect\n0.789744 0.210256 0.501994 Nb\n0.210256 0.789744 0.001994 Nb\n0.452395 0.547606 0.852869 As\n0.547606 0.452395 0.352869 As\n0.864998 0.135003 0.036505 P\n0.135003 0.864998 0.536505 P\n0.089179 0.910822 0.876255 Cl\n0.977483 0.682025 0.118682 Cl\n0.916637 0.761142 0.596821 Cl\n0.083363 0.238859 0.096820 Cl\n0.334187 0.665814 0.121477 Cl\n0.132304 0.867697 0.364931 Cl\n0.103966 0.555384 0.879298 Cl\n0.665814 0.334187 0.621477 Cl\n0.896034 0.444616 0.379298 Cl\n0.625457 0.713459 0.369844 Cl\n0.713459 0.625457 0.869844 Cl\n0.444616 0.896035 0.879298 Cl\n0.761142 0.916637 0.096820 Cl\n0.444622 0.555379 0.656735 Cl\n0.910822 0.089179 0.376254 Cl\n0.682025 0.977483 0.618682 Cl\n0.317976 0.022518 0.118682 Cl\n0.374544 0.286542 0.869844 Cl\n0.745961 0.254039 0.087950 Cl\n0.238859 0.083363 0.596821 Cl\n0.022518 0.317976 0.618682 Cl\n0.555378 0.444622 0.156735 Cl\n0.254039 0.745962 0.587950 Cl\n0.286542 0.374544 0.369844 Cl\n0.867696 0.132304 0.864931 Cl\n0.555384 0.103966 0.379298 Cl\n",
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{
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"created_at": "2022-09-04T14:38:04.116170Z",
"updated_at": "2022-09-04T14:38:04.116194Z",
"structure_string": "Mg2 H8 N4 O16\n1.0\n5.645984 0.000000 0.034188\n0.000000 5.966101 0.000000\n-0.082272 0.000000 8.546176\nMg H N O\n2 8 4 16\ndirect\n0.000000 0.500001 0.000000 Mg\n0.999998 0.000000 0.500001 Mg\n0.581158 0.276114 -0.011469 H\n0.218087 0.834556 0.110804 H\n0.781911 0.334554 0.389198 H\n0.418843 0.776115 0.511471 H\n0.581157 0.223885 0.488530 H\n0.218088 0.665445 0.610804 H\n0.781912 0.165445 0.889197 H\n0.418844 0.723886 0.011470 H\n0.252673 0.149201 0.800548 N\n0.747328 0.649203 0.699453 N\n0.747327 0.850798 0.199452 N\n0.252672 0.350796 0.300547 N\n0.246192 0.749099 0.513373 O\n0.948416 0.614803 0.764678 O\n0.561622 0.574586 0.754970 O\n0.438380 0.074587 0.745032 O\n0.051583 0.114803 0.735323 O\n0.743171 0.765729 0.572693 O\n0.753808 0.250900 0.486627 O\n0.246191 0.750901 0.013374 O\n0.948417 0.885197 0.264679 O\n0.561620 0.925412 0.254969 O\n0.438378 0.425415 0.245030 O\n0.051584 0.385197 0.235323 O\n0.743172 0.734271 0.072692 O\n0.256828 0.265728 0.927308 O\n0.256829 0.234272 0.427308 O\n0.753809 0.249098 0.986628 O\n",
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{
"id": "jvasp-46773",
"created_at": "2022-09-04T14:38:08.436064Z",
"updated_at": "2022-09-04T14:38:08.436092Z",
"structure_string": "Li4 Ni2 C4 O12\n1.0\n5.099380 -0.001468 0.001677\n-2.507786 5.464775 0.012254\n-0.002523 -0.018636 7.848949\nLi Ni C O\n4 2 4 12\ndirect\n0.691409 0.315479 0.057543 Li\n0.815031 0.193154 0.557555 Li\n0.191361 0.815458 0.442203 Li\n0.315004 0.693096 0.942235 Li\n0.503207 0.504317 0.499884 Ni\n0.003208 0.004306 -0.000116 Ni\n0.277568 0.126737 0.735135 C\n0.228857 0.381869 0.235133 C\n0.777561 0.626731 0.764625 C\n0.728824 0.881865 0.264621 C\n0.907641 0.655105 0.910132 O\n0.598733 0.853477 0.410128 O\n0.896149 0.598283 0.624518 O\n0.519628 0.615909 0.753311 O\n0.486796 0.392706 0.246448 O\n0.019629 0.115907 0.746455 O\n0.098785 0.353506 0.089622 O\n0.407656 0.155119 0.589626 O\n0.396154 0.098290 0.875243 O\n0.610241 0.910312 0.124513 O\n0.110249 0.410296 0.375238 O\n0.986772 0.892710 0.253303 O\n",
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{
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"created_at": "2022-09-04T14:38:18.449454Z",
"updated_at": "2022-09-04T14:38:18.449470Z",
"structure_string": "Rb4 Lu4 P8 O28\n1.0\n0.000000 7.652819 -0.017650\n10.737528 0.000000 0.000000\n0.000000 -2.270803 -8.314006\nRb Lu P O\n4 4 8 28\ndirect\n0.186889 0.683681 0.053626 Rb\n0.186889 0.816319 0.553627 Rb\n0.813112 0.183681 0.446374 Rb\n0.813112 0.316319 0.946374 Rb\n0.232994 0.097053 0.255872 Lu\n0.767007 0.902948 0.744128 Lu\n0.767007 0.597053 0.244128 Lu\n0.232994 0.402948 0.755872 Lu\n0.864506 0.597309 0.677808 P\n0.441912 0.360386 0.186920 P\n0.135494 0.402691 0.322192 P\n0.864506 0.902691 0.177808 P\n0.441912 0.139614 0.686920 P\n0.135494 0.097309 0.822192 P\n0.558089 0.860386 0.313081 P\n0.558089 0.639614 0.813081 P\n0.986099 0.497643 0.779086 O\n0.549421 0.721965 0.270358 O\n0.450579 0.278035 0.729643 O\n0.450579 0.221965 0.229642 O\n0.668125 0.609711 0.983301 O\n0.080692 0.227769 0.754091 O\n0.338897 0.069288 0.805996 O\n0.145065 0.411675 0.499137 O\n0.331876 0.390289 0.016699 O\n0.631677 0.416594 0.228833 O\n0.668124 0.890289 0.483301 O\n0.631677 0.083406 0.728833 O\n0.661104 0.569288 0.694005 O\n0.338896 0.430713 0.305995 O\n0.986098 0.002357 0.279086 O\n0.331876 0.109711 0.516699 O\n0.854936 0.911675 0.000863 O\n0.919309 0.727769 0.745909 O\n0.661104 0.930713 0.194005 O\n0.549422 0.778036 0.770358 O\n0.080691 0.272231 0.254091 O\n0.368323 0.916594 0.271168 O\n0.368324 0.583406 0.771168 O\n0.145065 0.088326 0.999137 O\n0.919309 0.772231 0.245909 O\n0.013902 0.502357 0.220914 O\n0.013902 -0.002357 0.720915 O\n0.854936 0.588326 0.500863 O\n",
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],
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"formula_full": "Rb4 Lu4 P8 O28",
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{
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"created_at": "2022-09-04T14:36:12.636066Z",
"updated_at": "2022-09-04T14:36:12.636080Z",
"structure_string": "Zn4 H8 Se4 O16\n1.0\n0.000000 4.820000 0.002194\n12.844979 0.000000 0.000000\n0.000000 -4.514998 -5.719510\nZn H Se O\n4 8 4 16\ndirect\n0.289259 0.270037 0.619048 Zn\n0.710741 0.770037 0.880953 Zn\n0.710742 0.729963 0.380953 Zn\n0.289259 0.229963 0.119047 Zn\n0.756810 0.106393 0.945993 H\n0.243190 0.606393 0.554007 H\n0.243190 0.893607 0.054007 H\n0.756810 0.393607 0.445993 H\n0.911344 0.126852 0.210817 H\n0.088657 0.626852 0.289184 H\n0.088656 0.873148 0.789184 H\n0.911344 0.373148 0.710817 H\n0.133151 0.595409 0.887637 Se\n0.866849 0.095409 0.612364 Se\n0.866849 0.404591 0.112363 Se\n0.133151 0.904591 0.387637 Se\n0.021752 0.891408 0.890352 O\n-0.021752 0.391408 0.609648 O\n0.534040 0.374624 0.123594 O\n0.465961 0.874624 0.376407 O\n0.465960 0.625376 0.876407 O\n0.534040 0.125376 0.623594 O\n0.775744 0.330790 0.876855 O\n0.224256 0.830790 0.623146 O\n0.775744 0.169210 0.376855 O\n0.215686 0.177428 0.827572 O\n0.784314 0.677428 0.672429 O\n0.784314 0.822572 0.172429 O\n0.215686 0.322572 0.327572 O\n0.021752 0.608592 0.390352 O\n0.224256 0.669210 0.123146 O\n-0.021752 0.108592 0.109648 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Zn",
"H",
"Se",
"O"
],
"chemical_system": "H-O-Se-Zn",
"density": 3.947621265711328,
"density_atomic": 0.09039966041848527,
"volume": 353.9836306006357,
"volume_molar": 6.661685156915223,
"formula_full": "Zn4 H8 Se4 O16",
"formula_reduced": "ZnH2SeO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.988088470833333,
"spacegroup": 14
}
]
}