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"results": [
{
"id": "mp-1105975",
"created_at": "2022-09-04T14:39:28.323305Z",
"structure_string": "Rb2 Sb6 S10 O2\n1.0\n5.972020 0.000000 0.000000\n1.072156 9.055676 0.000000\n0.696443 2.477468 10.694006\nRb Sb S O\n2 6 10 2\ndirect\n0.787470 0.866864 0.158548 Rb\n0.212530 0.133136 0.841452 Rb\n0.715624 0.342275 0.463821 Sb\n0.284376 0.657725 0.536179 Sb\n0.296441 0.479866 0.125355 Sb\n0.703559 0.520134 0.874645 Sb\n0.283363 0.081812 0.367921 Sb\n0.716637 0.918188 0.632079 Sb\n0.693307 0.086935 0.376385 S\n0.306693 0.913065 0.623615 S\n0.704684 0.480087 0.114681 S\n0.295316 0.519913 0.885319 S\n0.315113 0.414806 0.422361 S\n0.684887 0.585194 0.577639 S\n0.323879 0.192878 0.117202 S\n0.676121 0.807122 0.882798 S\n0.296370 0.824195 0.318764 S\n0.703630 0.175805 0.681236 S\n0.553163 0.155911 0.052216 O\n0.446837 0.844089 0.947784 O\n",
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"elements": [
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"density": 3.6009251011393153,
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"volume": 578.3390970000199,
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"formula_full": "Rb2 Sb6 S10 O2",
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"energy": -89.34328357999999,
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"updated_at": "2021-11-28T01:34:42.541000Z",
"spacegroup": 2
},
{
"id": "mp-1179756",
"created_at": "2022-09-04T14:44:57.796232Z",
"structure_string": "Rb2 Sb6 S10 O2\n1.0\n9.407985 0.192119 -1.577901\n-1.619755 8.985057 -0.058043\n0.453173 -0.284669 7.748110\nRb Sb S O\n2 6 10 2\ndirect\n0.842876 0.884812 0.846162 Rb\n0.157124 0.115188 0.153838 Rb\n0.598918 0.342169 0.648004 Sb\n0.401082 0.657831 0.351996 Sb\n0.840208 0.509888 0.329595 Sb\n0.159792 0.490112 0.670405 Sb\n0.625575 0.087408 0.272051 Sb\n0.374425 0.912592 0.727949 Sb\n0.690817 0.106908 0.594489 S\n0.309183 0.893092 0.405511 S\n0.838162 0.513316 0.651836 S\n0.161838 0.486684 0.348164 S\n0.543881 0.362980 0.332691 S\n0.456119 0.637020 0.667309 S\n0.833394 0.179472 0.160381 S\n0.166606 0.820528 0.839619 S\n0.864008 0.785267 0.351775 S\n0.135992 0.214733 0.648225 S\n0.058846 0.160834 0.803911 O\n0.941154 0.839166 0.196089 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.03017020916721634,
"volume": 662.9055797774339,
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"formula_full": "Rb2 Sb6 S10 O2",
"formula_reduced": "RbSb3S5O",
"formula_anonymous": "ABC3D5",
"energy": -86.72008395999998,
"energy_per_atom": -4.3360041979999995,
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"energy_uncorrected": -85.34608395999999,
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"updated_at": "2021-11-28T01:36:42.940000Z",
"spacegroup": 2
},
{
"id": "mp-1543124",
"created_at": "2022-09-04T14:44:13.193206Z",
"structure_string": "Rb2 Sb2 W2 O12\n1.0\n-5.198039 0.042041 -5.233024\n5.240080 -5.240080 0.000000\n-5.155998 -5.155998 0.000000\nRb Sb W O\n2 2 2 12\ndirect\n0.731481 0.361135 0.384259 Rb\n0.268519 0.629654 0.615741 Rb\n0.000000 0.995830 0.500000 Sb\n0.000000 0.995830 0.000000 Sb\n0.500051 0.495792 0.999975 W\n0.499949 0.995741 0.000025 W\n0.849847 0.920783 0.325076 O\n0.617346 0.304488 0.941327 O\n0.253807 0.929103 0.933923 O\n0.253805 0.316370 0.312270 O\n0.253805 0.316370 0.933925 O\n0.253807 0.929103 0.312270 O\n0.150153 0.070935 0.674924 O\n0.382654 0.687142 0.058673 O\n0.746195 0.062565 0.066075 O\n0.746193 0.675298 0.687730 O\n0.746193 0.675298 0.066077 O\n0.746195 0.062565 0.687730 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "O-Rb-Sb-W",
"density": 5.720472770989946,
"density_atomic": 0.0636559677908956,
"volume": 282.7700312267415,
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"formula_full": "Rb2 Sb2 W2 O12",
"formula_reduced": "RbSbWO6",
"formula_anonymous": "ABCD6",
"energy": -134.46651682,
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"total_magnetization": 2.17e-05,
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"updated_at": "2021-11-28T01:36:34.837000Z",
"spacegroup": 74
},
{
"id": "mp-1219570",
"created_at": "2022-09-04T14:41:06.040783Z",
"structure_string": "Rb2 Sb2 W2 O12\n1.0\n-3.651753 3.708256 5.242286\n3.651753 -3.708256 5.242286\n3.651753 3.708256 -5.242286\nRb Sb W O\n2 2 2 12\ndirect\n0.677189 0.392118 0.785070 Rb\n0.392952 0.607882 0.285070 Rb\n0.001133 0.500000 0.501133 Sb\n0.001133 0.000000 0.001133 Sb\n0.501701 0.999428 0.002274 W\n0.002846 0.000572 0.502274 W\n0.072538 0.324389 0.248149 O\n0.691573 0.940953 0.250619 O\n0.064550 0.932354 0.252623 O\n0.681064 0.311846 0.246718 O\n0.681064 0.934346 0.869219 O\n0.064550 0.311927 0.632195 O\n0.923760 0.675611 0.748149 O\n0.309666 0.059047 0.750619 O\n0.934872 0.065654 0.746718 O\n0.320268 0.688073 0.752623 O\n0.320268 0.067646 0.132195 O\n0.934872 0.688154 0.369219 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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],
"chemical_system": "O-Rb-Sb-W",
"density": 5.696570776680426,
"density_atomic": 0.06338999247018069,
"volume": 283.95649373940824,
"volume_molar": 9.50014430563764,
"formula_full": "Rb2 Sb2 W2 O12",
"formula_reduced": "RbSbWO6",
"formula_anonymous": "ABCD6",
"energy": -134.4470584,
"energy_per_atom": -7.469281022222223,
"energy_above_hull": null,
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"band_gap": 2.7737,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.184000Z",
"spacegroup": 46
},
{
"id": "mp-1111726",
"created_at": "2022-09-04T14:46:36.929293Z",
"structure_string": "Rb2 Sc1 Ag1 Br6\n1.0\n0.000000 5.534647 5.534647\n5.534647 0.000000 5.534647\n5.534647 5.534647 0.000000\nRb Sc Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.759053 0.240947 0.240947 Br\n0.240947 0.240947 0.759053 Br\n0.240947 0.759053 0.759053 Br\n0.240947 0.759053 0.240947 Br\n0.759053 0.240947 0.759053 Br\n0.759053 0.759053 0.240947 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ag",
"Br"
],
"chemical_system": "Ag-Br-Rb-Sc",
"density": 3.9333646844242662,
"density_atomic": 0.02949172828619528,
"volume": 339.07812736362683,
"volume_molar": 20.419762116209686,
"formula_full": "Rb2 Sc1 Ag1 Br6",
"formula_reduced": "Rb2ScAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.9533864,
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"updated_at": "2021-11-28T01:37:40.550000Z",
"spacegroup": 225
},
{
"id": "mp-1110795",
"created_at": "2022-09-04T14:40:35.453304Z",
"structure_string": "Rb2 Sc1 Ag1 Cl6\n1.0\n0.000000 5.240007 5.240007\n5.240007 0.000000 5.240007\n5.240007 5.240007 0.000000\nRb Sc Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.761397 0.238603 0.238603 Cl\n0.238603 0.238603 0.761397 Cl\n0.238603 0.761397 0.761397 Cl\n0.238603 0.761397 0.238603 Cl\n0.761397 0.238603 0.761397 Cl\n0.761397 0.761397 0.238603 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
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"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-Rb-Sc",
"density": 3.095816312097559,
"density_atomic": 0.03475156784332238,
"volume": 287.7568012207406,
"volume_molar": 17.329119615986396,
"formula_full": "Rb2 Sc1 Ag1 Cl6",
"formula_reduced": "Rb2ScAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.43452415,
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"updated_at": "2021-11-28T01:34:53.133000Z",
"spacegroup": 225
},
{
"id": "mp-1110600",
"created_at": "2022-09-04T14:44:16.155104Z",
"structure_string": "Rb2 Sc1 Ag1 F6\n1.0\n0.000000 4.493017 4.493017\n4.493017 0.000000 4.493017\n4.493017 4.493017 0.000000\nRb Sc Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.773497 0.226503 0.226503 F\n0.226503 0.226503 0.773497 F\n0.226503 0.773497 0.773497 F\n0.226503 0.773497 0.226503 F\n0.773497 0.226503 0.773497 F\n0.773497 0.773497 0.226503 F\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ag-F-Rb-Sc",
"density": 4.0071094166408,
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"volume": 181.40288140078889,
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"formula_full": "Rb2 Sc1 Ag1 F6",
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"formula_anonymous": "ABC2D6",
"energy": -54.56724321,
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"updated_at": "2021-11-28T01:36:36.262000Z",
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},
{
"id": "mp-1111799",
"created_at": "2022-09-04T14:43:05.845741Z",
"structure_string": "Rb2 Sc1 Ag1 I6\n1.0\n0.000000 5.940043 5.940043\n5.940043 0.000000 5.940043\n5.940043 5.940043 0.000000\nRb Sc Ag I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.755717 0.244283 0.244283 I\n0.244283 0.244283 0.755717 I\n0.244283 0.755717 0.755717 I\n0.244283 0.755717 0.244283 I\n0.755717 0.244283 0.755717 I\n0.755717 0.755717 0.244283 I\n",
"nsites": 10,
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],
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"density": 4.298874141606523,
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"volume": 419.1782712346985,
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"formula_full": "Rb2 Sc1 Ag1 I6",
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"energy": -33.71765436,
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},
{
"id": "mp-1205185",
"created_at": "2022-09-04T14:40:30.641778Z",
"structure_string": "Rb48 Sc32 As48 O192\n1.0\n17.199585 -0.000000 -0.000000\n0.000000 17.199585 0.000000\n0.000000 0.000000 17.199585\nRb Sc As O\n48 32 48 192\ndirect\n0.494432 0.745136 0.997568 Rb\n0.505568 0.245136 0.502432 Rb\n0.005568 0.254864 0.497568 Rb\n0.994432 0.754864 0.002432 Rb\n0.997568 0.494432 0.745136 Rb\n0.502432 0.505568 0.245136 Rb\n0.497568 0.005568 0.254864 Rb\n0.002432 0.994432 0.754864 Rb\n0.745136 0.997568 0.494432 Rb\n0.245136 0.502432 0.505568 Rb\n0.254864 0.497568 0.005568 Rb\n0.754864 0.002432 0.994432 Rb\n0.505568 0.254864 0.002432 Rb\n0.494432 0.754864 0.497568 Rb\n0.994432 0.745136 0.502432 Rb\n0.005568 0.245136 0.997568 Rb\n0.002432 0.505568 0.254864 Rb\n0.497568 0.494432 0.754864 Rb\n0.502432 0.994432 0.745136 Rb\n0.997568 0.005568 0.245136 Rb\n0.254864 0.002432 0.505568 Rb\n0.754864 0.497568 0.494432 Rb\n0.745136 0.502432 0.994432 Rb\n0.245136 0.997568 0.005568 Rb\n0.369516 0.630484 0.130484 Rb\n0.630484 0.130484 0.369516 Rb\n0.130484 0.369516 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}