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{
"id": "mp-1035135",
"created_at": "2022-09-04T14:48:07.408212Z",
"structure_string": "Li1 Mg14 C1 O16\n1.0\n8.465923 0.000000 -0.000000\n0.000000 8.465923 0.000000\n0.000000 -0.000000 4.222352\nLi Mg C O\n1 14 1 16\ndirect\n-0.000000 -0.000000 -0.000000 Li\n-0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.243329 0.500000 Mg\n-0.000000 0.756671 0.500000 Mg\n0.500000 0.252800 0.500000 Mg\n0.500000 0.747200 0.500000 Mg\n0.243329 -0.000000 0.500000 Mg\n0.252800 0.500000 0.500000 Mg\n0.756671 -0.000000 0.500000 Mg\n0.747200 0.500000 0.500000 Mg\n0.246042 0.246042 -0.000000 Mg\n0.246042 0.753958 0.000000 Mg\n0.753958 0.246042 -0.000000 Mg\n0.753958 0.753958 -0.000000 Mg\n0.500000 0.500000 -0.000000 C\n0.262191 -0.000000 -0.000000 O\n0.271542 0.500000 0.000000 O\n0.737809 -0.000000 -0.000000 O\n0.728458 0.500000 -0.000000 O\n0.251674 0.251674 0.500000 O\n0.251674 0.748326 0.500000 O\n0.748326 0.251674 0.500000 O\n0.748326 0.748326 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.262191 -0.000000 O\n-0.000000 0.737809 -0.000000 O\n0.500000 0.271542 -0.000000 O\n0.500000 0.728458 -0.000000 O\n",
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"spacegroup": 123
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{
"id": "mp-1222610",
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"structure_string": "Li2 Mg1 Zn1\n1.0\n0.000000 3.277003 3.277003\n3.277003 0.000000 3.277003\n3.277003 3.277003 0.000000\nLi Mg Zn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Zn\n",
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"spacegroup": 216
},
{
"id": "mp-557122",
"created_at": "2022-09-04T14:48:07.452470Z",
"structure_string": "Rb1 Au1 Se2 O8\n1.0\n2.684466 5.659228 0.000000\n-2.684466 5.659228 0.000000\n0.000000 3.639565 6.834246\nRb Au Se O\n1 1 2 8\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.303528 0.303528 0.154249 Se\n0.696472 0.696472 0.845751 Se\n0.850313 0.850313 0.667172 O\n0.671058 0.671058 0.071865 O\n0.149687 0.149687 0.332828 O\n0.328942 0.328942 0.928135 O\n0.631711 0.132346 0.205363 O\n0.368289 0.867654 0.794637 O\n0.132346 0.631711 0.205363 O\n0.867654 0.368289 0.794637 O\n",
"nsites": 12,
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"elements": [
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"Se",
"O"
],
"chemical_system": "Au-O-Rb-Se",
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"density_atomic": 0.05778904853564717,
"volume": 207.65180088746055,
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"formula_full": "Rb1 Au1 Se2 O8",
"formula_reduced": "RbAu(SeO4)2",
"formula_anonymous": "ABC2D8",
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},
{
"id": "mp-1095120",
"created_at": "2022-09-04T14:48:07.459086Z",
"structure_string": "Pr3 Pd3 Pb3\n1.0\n3.953935 -6.848417 0.000000\n3.953935 6.848417 0.000000\n0.000000 0.000000 4.155986\nPr Pd Pb\n3 3 3\ndirect\n0.410117 0.410117 0.500000 Pr\n0.589883 0.000000 0.500000 Pr\n0.000000 0.589883 0.500000 Pr\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.744256 0.744256 0.000000 Pb\n0.255744 0.000000 0.000000 Pb\n0.000000 0.255744 0.000000 Pb\n",
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"density": 10.060205819707452,
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"volume": 225.0732042270005,
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"formula_full": "Pr3 Pd3 Pb3",
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"formula_anonymous": "ABC",
"energy": -47.50566875,
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{
"id": "mp-779165",
"created_at": "2022-09-04T14:48:07.465782Z",
"structure_string": "Li8 Mn4 F20\n1.0\n6.067712 0.000000 0.000000\n0.000000 7.440894 0.000000\n0.000000 0.000000 8.517207\nLi Mn F\n8 4 20\ndirect\n0.243921 0.077673 0.368758 Li\n0.756026 0.079642 0.363022 Li\n0.756026 0.420358 0.863022 Li\n0.243921 0.422327 0.868758 Li\n0.743921 0.577673 0.131242 Li\n0.256026 0.579642 0.136978 Li\n0.256026 0.920358 0.636978 Li\n0.743921 0.922327 0.631242 Li\n0.007556 0.982514 0.004477 Mn\n0.007556 0.517486 0.504477 Mn\n0.507556 0.482514 0.495523 Mn\n0.507556 0.017486 0.995523 Mn\n0.000775 0.996336 0.508693 F\n0.505565 0.913185 0.797764 F\n0.272458 0.840877 0.074408 F\n0.742175 0.839596 0.071838 F\n0.010314 0.874135 0.810440 F\n0.010314 0.625865 0.310440 F\n0.742175 0.660404 0.571838 F\n0.272458 0.659123 0.574408 F\n0.505565 0.586815 0.297764 F\n0.000775 0.503664 0.008693 F\n0.500775 0.496336 0.991307 F\n0.005565 0.413185 0.702236 F\n0.772458 0.340877 0.425592 F\n0.242175 0.339596 0.428162 F\n0.510314 0.374135 0.689560 F\n0.510314 0.125865 0.189560 F\n0.242175 0.160404 0.928162 F\n0.772458 0.159123 0.925592 F\n0.005565 0.086815 0.202236 F\n0.500775 0.003664 0.491307 F\n",
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"elements": [
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"volume": 384.54509773911064,
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"formula_full": "Li8 Mn4 F20",
"formula_reduced": "Li2MnF5",
"formula_anonymous": "AB2C5",
"energy": -184.11915209,
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"spacegroup": 33
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{
"id": "mp-560884",
"created_at": "2022-09-04T14:48:07.381358Z",
"structure_string": "Ta4 S4 Cl28 O4\n1.0\n7.694843 0.000000 0.000000\n0.000000 9.623648 0.000000\n0.000000 0.000000 17.020024\nTa S Cl O\n4 4 28 4\ndirect\n0.499844 0.750000 0.364939 Ta\n0.500156 0.250000 0.635061 Ta\n0.000156 0.750000 0.864939 Ta\n0.999844 0.250000 0.135061 Ta\n0.666247 0.250000 0.838973 S\n0.333753 0.750000 0.161027 S\n0.833753 0.250000 0.338973 S\n0.166247 0.750000 0.661027 S\n0.516628 0.413894 0.878254 Cl\n0.483372 0.586106 0.121746 Cl\n0.478847 0.991630 0.350806 Cl\n0.241843 0.250000 0.216975 Cl\n0.516628 0.086106 0.878254 Cl\n0.717171 0.250000 0.082370 Cl\n0.978847 0.491630 0.149194 Cl\n0.021153 0.508370 0.850806 Cl\n0.483372 0.913894 0.121746 Cl\n0.853334 0.750000 0.980250 Cl\n0.146666 0.250000 0.019750 Cl\n0.521153 0.008370 0.649194 Cl\n0.021153 0.991630 0.850806 Cl\n0.016628 0.586106 0.621746 Cl\n0.521153 0.491630 0.649194 Cl\n0.282829 0.750000 0.917630 Cl\n0.741843 0.750000 0.283025 Cl\n0.016628 0.913894 0.621746 Cl\n0.983372 0.413894 0.378254 Cl\n0.217171 0.750000 0.417630 Cl\n0.353334 0.250000 0.519750 Cl\n0.646666 0.750000 0.480250 Cl\n0.258157 0.250000 0.716975 Cl\n0.978847 0.008370 0.149194 Cl\n0.758157 0.750000 0.783025 Cl\n0.478847 0.508370 0.350806 Cl\n0.983372 0.086106 0.378254 Cl\n0.782829 0.250000 0.582370 Cl\n0.158171 0.750000 0.747644 O\n0.841830 0.250000 0.252356 O\n0.658170 0.250000 0.752356 O\n0.341829 0.750000 0.247644 O\n",
"nsites": 40,
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"elements": [
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],
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"formula_full": "Ta4 S4 Cl28 O4",
"formula_reduced": "TaSCl7O",
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{
"id": "mp-753110",
"created_at": "2022-09-04T14:48:07.383969Z",
"structure_string": "Li4 Ti2 Co4 O12\n1.0\n2.573934 -4.427883 0.000000\n2.573934 4.427883 0.000000\n0.000000 0.000000 10.045624\nLi Ti Co O\n4 2 4 12\ndirect\n0.158344 0.658344 0.750000 Li\n0.341656 0.841656 0.250000 Li\n0.658344 0.158344 0.750000 Li\n0.841656 0.341656 0.250000 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.336837 0.663163 0.000000 Co\n0.836837 0.163163 0.500000 Co\n0.163163 0.836837 0.500000 Co\n0.663163 0.336837 0.000000 Co\n0.177717 0.177717 0.598904 O\n0.322283 0.322283 0.098904 O\n0.677717 0.677717 0.901096 O\n0.989906 0.327406 0.892191 O\n0.822283 0.822283 0.401096 O\n0.172594 0.510094 0.392191 O\n0.489906 0.827406 0.607809 O\n0.672594 0.010094 0.107809 O\n0.010094 0.672594 0.107809 O\n0.327406 0.989906 0.892191 O\n0.510094 0.172594 0.392191 O\n0.827406 0.489906 0.607809 O\n",
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"formula_full": "Li4 Ti2 Co4 O12",
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{
"id": "mp-1213250",
"created_at": "2022-09-04T14:48:07.386138Z",
"structure_string": "Er10 Sb2 Pd4\n1.0\n-3.841796 3.841796 6.827082\n3.841796 -3.841796 6.827082\n3.841796 3.841796 -6.827082\nEr Sb Pd\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.000000 Er\n0.798921 0.298921 0.812460 Er\n0.201079 0.701079 0.187540 Er\n0.486461 0.986461 0.187540 Er\n0.298921 0.486461 0.500000 Er\n0.013539 0.201079 0.500000 Er\n0.513539 0.013539 0.812460 Er\n0.701079 0.513539 0.500000 Er\n0.986461 0.798921 0.500000 Er\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n0.137107 0.637107 0.774214 Pd\n0.862893 0.362893 0.225786 Pd\n0.637107 0.862893 0.500000 Pd\n0.362893 0.137107 0.500000 Pd\n",
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{
"id": "mp-1175279",
"created_at": "2022-09-04T14:48:07.390397Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.831894 -0.000003 0.487477\n1.145426 9.619299 1.815017\n0.082512 -0.285450 7.990354\nLi Mn Co O\n7 4 1 12\ndirect\n0.334978 0.242429 0.087675 Li\n0.992992 0.755684 0.258319 Li\n0.673678 0.244316 0.408341 Li\n0.331687 0.757569 0.578994 Li\n0.999867 0.253852 0.746385 Li\n0.666800 0.746148 0.920282 Li\n0.333332 0.000002 0.333332 Li\n0.995022 0.002511 0.007468 Mn\n0.671647 0.997487 0.659191 Mn\n0.669699 0.497341 0.163262 Mn\n0.996972 0.502659 0.503408 Mn\n0.333333 0.500001 0.833334 Co\n0.509731 0.106274 0.874255 O\n0.162982 0.616184 0.057880 O\n0.854703 0.112408 0.178250 O\n0.493431 0.620241 0.392932 O\n0.163775 0.113563 0.558917 O\n0.827610 0.614186 0.730345 O\n0.173232 0.379761 0.273738 O\n0.811965 0.887589 0.488413 O\n0.503688 0.383817 0.608789 O\n0.156936 0.893723 0.792413 O\n0.839051 0.385816 0.936326 O\n0.502891 0.886437 0.107750 O\n",
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{
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{
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"elements": [
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"updated_at": "2021-11-28T01:38:28.106000Z",
"spacegroup": 114
},
{
"id": "mp-14577",
"created_at": "2022-09-04T14:48:07.467156Z",
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}
]
}