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{
"id": "mp-1238387",
"created_at": "2022-09-04T14:39:07.824398Z",
"structure_string": "Cd6 P12 H24 O48\n1.0\n6.997280 -7.634851 0.000000\n6.997280 7.634851 0.000000\n-1.333236 0.000000 10.270120\nCd P H O\n6 12 24 48\ndirect\n0.660988 0.279845 0.867038 Cd\n0.867038 0.660988 0.279845 Cd\n0.279845 0.867038 0.660988 Cd\n0.339012 0.720155 0.132962 Cd\n0.132962 0.339012 0.720155 Cd\n0.720155 0.132962 0.339012 Cd\n0.392405 0.021320 0.284052 P\n0.284052 0.392405 0.021320 P\n0.021320 0.284052 0.392405 P\n0.607595 0.978680 0.715948 P\n0.715948 0.607595 0.978680 P\n0.978680 0.715948 0.607595 P\n0.217814 0.109377 0.479779 P\n0.479779 0.217814 0.109377 P\n0.109377 0.479779 0.217814 P\n0.782186 0.890623 0.520221 P\n0.520221 0.782186 0.890623 P\n0.890623 0.520221 0.782186 P\n0.757438 0.326050 0.567486 H\n0.567486 0.757438 0.326050 H\n0.326050 0.567486 0.757438 H\n0.242562 0.673950 0.432514 H\n0.432514 0.242562 0.673950 H\n0.673950 0.432514 0.242562 H\n0.535117 0.609080 0.300136 H\n0.300136 0.535117 0.609080 H\n0.609080 0.300136 0.535117 H\n0.464883 0.390920 0.699864 H\n0.699864 0.464883 0.390920 H\n0.390920 0.699864 0.464883 H\n0.293729 0.068703 0.875809 H\n0.875809 0.293729 0.068703 H\n0.068703 0.875809 0.293729 H\n0.706271 0.931297 0.124191 H\n0.124191 0.706271 0.931297 H\n0.931297 0.124191 0.706271 H\n0.853673 0.953954 0.175754 H\n0.175754 0.853673 0.953954 H\n0.953954 0.175754 0.853673 H\n0.146327 0.046046 0.824246 H\n0.824246 0.146327 0.046046 H\n0.046046 0.824246 0.146327 H\n0.903472 0.251026 0.296180 O\n0.296180 0.903472 0.251026 O\n0.251026 0.296180 0.903472 O\n0.096528 0.748974 0.703820 O\n0.703820 0.096528 0.748974 O\n0.748974 0.703820 0.096528 O\n0.997494 0.670703 0.469298 O\n0.469298 0.997494 0.670703 O\n0.670703 0.469298 0.997494 O\n0.002506 0.329297 0.530702 O\n0.530702 0.002506 0.329297 O\n0.329297 0.530702 0.002506 O\n0.205036 0.597990 0.255475 O\n0.255475 0.205036 0.597990 O\n0.597990 0.255475 0.205036 O\n0.794964 0.402010 0.744525 O\n0.744525 0.794964 0.402010 O\n0.402010 0.744525 0.794964 O\n0.969623 0.498461 0.177962 O\n0.177962 0.969623 0.498461 O\n0.498461 0.177962 0.969623 O\n0.030377 0.501539 0.822038 O\n0.822038 0.030377 0.501539 O\n0.501539 0.822038 0.030377 O\n0.390842 0.338255 0.121411 O\n0.121411 0.390842 0.338255 O\n0.338255 0.121411 0.390842 O\n0.609158 0.661745 0.878589 O\n0.878589 0.609158 0.661745 O\n0.661745 0.878589 0.609158 O\n0.385652 0.102826 0.157587 O\n0.157587 0.385652 0.102826 O\n0.102826 0.157587 0.385652 O\n0.614348 0.897174 0.842413 O\n0.842413 0.614348 0.897174 O\n0.897174 0.842413 0.614348 O\n0.492296 0.690424 0.309401 O\n0.309401 0.492296 0.690424 O\n0.690424 0.309401 0.492296 O\n0.507704 0.309576 0.690599 O\n0.690599 0.507704 0.309576 O\n0.309576 0.690599 0.507704 O\n0.000531 0.151869 0.777162 O\n0.777162 0.000531 0.151869 O\n0.151869 0.777162 0.000531 O\n0.999469 0.848131 0.222838 O\n0.222838 0.999469 0.848131 O\n0.848131 0.222838 0.999469 O\n",
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"volume": 1097.3251483821005,
"volume_molar": 7.342496114494328,
"formula_full": "Cd6 P12 H24 O48",
"formula_reduced": "CdP2(HO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -566.89196692,
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"updated_at": "2021-11-28T01:34:33.816000Z",
"spacegroup": 148
},
{
"id": "mp-1218807",
"created_at": "2022-09-04T14:39:07.952751Z",
"structure_string": "Sr2 Hf1 Ti1 O6\n1.0\n2.855009 4.940842 0.000000\n-2.855009 4.940842 0.000000\n0.000000 3.298466 4.660618\nSr Hf Ti O\n2 1 1 6\ndirect\n0.750016 0.750016 0.249236 Sr\n0.249984 0.249984 0.750764 Sr\n0.000000 0.000000 0.500000 Hf\n0.500000 0.500000 0.000000 Ti\n0.267267 0.755171 0.232539 O\n0.244829 0.732733 0.767461 O\n0.732733 0.244829 0.767461 O\n0.755171 0.267267 0.232539 O\n0.256204 0.256204 0.267153 O\n0.743796 0.743796 0.732847 O\n",
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"elements": [
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"Hf",
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"formula_full": "Sr2 Hf1 Ti1 O6",
"formula_reduced": "Sr2HfTiO6",
"formula_anonymous": "ABC2D6",
"energy": -87.5587476,
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"updated_at": "2021-11-28T01:34:30.288000Z",
"spacegroup": 12
},
{
"id": "mp-15740",
"created_at": "2022-09-04T14:39:08.174061Z",
"structure_string": "Sr4 Zn8 As8 O32\n1.0\n9.908130 0.000000 0.000000\n0.000000 8.743960 0.000000\n0.000000 0.299975 9.435859\nSr Zn As O\n4 8 8 32\ndirect\n0.916807 0.250039 0.615124 Sr\n0.416807 0.749961 0.884876 Sr\n0.083193 0.749961 0.384876 Sr\n0.583193 0.250039 0.115124 Sr\n0.686062 0.577637 0.450407 Zn\n0.186062 0.422363 0.049593 Zn\n0.313938 0.422363 0.549593 Zn\n0.813938 0.577637 0.950407 Zn\n0.926380 0.074005 0.220668 Zn\n0.426380 0.925995 0.279332 Zn\n0.073620 0.925995 0.779332 Zn\n0.573620 0.074005 0.720668 Zn\n0.416544 0.558353 0.250433 As\n0.916544 0.441647 0.249567 As\n0.583456 0.441647 0.749567 As\n0.083456 0.558353 0.750433 As\n0.204067 0.049228 0.062901 As\n0.704067 0.950772 0.437099 As\n0.795933 0.950772 0.937099 As\n0.295933 0.049228 0.562901 As\n0.430921 0.736734 0.167411 O\n0.930921 0.263266 0.332589 O\n0.569079 0.263266 0.832589 O\n0.069079 0.736734 0.667411 O\n0.633205 0.783430 0.499154 O\n0.133205 0.216570 0.000846 O\n0.366795 0.216570 0.500846 O\n0.866795 0.783430 0.999154 O\n0.701602 0.431216 0.616976 O\n0.201602 0.568784 0.883024 O\n0.298398 0.568784 0.383024 O\n0.798398 0.431216 0.116976 O\n0.706992 0.084345 0.567856 O\n0.206992 0.915655 0.932144 O\n0.293008 0.915655 0.432144 O\n0.793008 0.084345 0.067856 O\n0.875180 0.564570 0.382726 O\n0.375180 0.435430 0.117274 O\n0.124820 0.435430 0.617274 O\n0.624820 0.564570 0.882726 O\n0.897181 0.025768 0.802361 O\n0.397181 0.974232 0.697639 O\n0.102819 0.974232 0.197639 O\n0.602819 0.025768 0.302361 O\n0.934948 0.479707 0.812358 O\n0.434948 0.520293 0.687642 O\n0.065052 0.520293 0.187642 O\n0.565052 0.479707 0.312358 O\n0.631536 0.930268 0.880444 O\n0.131536 0.069732 0.619556 O\n0.368464 0.069732 0.119556 O\n0.868464 0.930268 0.380444 O\n",
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"elements": [
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],
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"volume": 817.4878393201052,
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"formula_full": "Sr4 Zn8 As8 O32",
"formula_reduced": "SrZn2(AsO4)2",
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{
"id": "mp-764507",
"created_at": "2022-09-04T14:39:08.211186Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n5.229282 0.000000 0.000000\n0.117173 9.136873 0.000000\n0.242052 0.215081 10.093508\nLi Fe B O\n5 8 8 24\ndirect\n0.150934 0.173034 0.652871 Li\n0.330512 0.330120 0.404723 Li\n0.326943 0.324580 0.919325 Li\n0.825464 0.826309 0.415818 Li\n0.830204 0.825694 0.915436 Li\n0.174224 0.826944 0.632608 Fe\n0.165408 0.504848 0.132973 Fe\n0.323811 0.999107 0.881333 Fe\n0.350690 0.658048 0.376456 Fe\n0.658430 0.348822 0.630496 Fe\n0.666132 0.003913 0.134401 Fe\n0.846117 0.163883 0.377311 Fe\n0.815509 0.505588 0.878748 Fe\n0.153187 0.497176 0.624787 B\n0.168014 0.832950 0.127467 B\n0.338087 0.997521 0.382905 B\n0.330235 0.667357 0.879862 B\n0.673093 0.003390 0.626412 B\n0.667965 0.332683 0.125859 B\n0.835916 0.498306 0.373614 B\n0.824848 0.167858 0.877511 B\n0.098161 0.483056 0.334225 O\n0.088905 0.171342 0.858127 O\n0.177991 0.788379 0.834395 O\n0.210194 0.869252 0.423417 O\n0.221228 0.130580 0.387527 O\n0.203726 0.540436 0.923614 O\n0.283563 0.365985 0.605851 O\n0.324677 0.949149 0.090065 O\n0.267548 0.629315 0.586430 O\n0.274888 0.701259 0.167760 O\n0.407300 0.347772 0.118017 O\n0.409201 0.995506 0.660724 O\n0.596919 0.983982 0.339244 O\n0.586689 0.680038 0.881707 O\n0.674568 0.290053 0.851134 O\n0.702376 0.372263 0.409008 O\n0.725387 0.633271 0.377481 O\n0.707686 0.037364 0.922215 O\n0.825509 0.447859 0.090147 O\n0.817347 0.876505 0.620232 O\n0.783969 0.136099 0.595322 O\n0.775964 0.199423 0.165214 O\n0.908526 0.848697 0.116650 O\n0.909549 0.498192 0.675752 O\n",
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"volume": 482.26060058181406,
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"formula_full": "Li5 Fe8 B8 O24",
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{
"id": "mp-776023",
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"structure_string": "Cd8 Si8 O24\n1.0\n5.519971 0.000000 0.000000\n0.000000 9.745057 0.000000\n0.000000 0.000000 9.852316\nCd Si O\n8 8 24\ndirect\n0.250000 0.897398 0.000000 Cd\n0.250000 0.277742 0.000000 Cd\n0.750000 0.722258 0.000000 Cd\n0.750000 0.102602 0.000000 Cd\n0.250000 0.397398 0.500000 Cd\n0.250000 0.777742 0.500000 Cd\n0.750000 0.222258 0.500000 Cd\n0.750000 0.602602 0.500000 Cd\n0.083362 0.583261 0.209795 Si\n0.583362 0.416739 0.209795 Si\n0.083362 0.083261 0.290205 Si\n0.583362 0.916739 0.290205 Si\n0.416638 0.083261 0.709795 Si\n0.916638 0.916739 0.709795 Si\n0.916638 0.416739 0.790205 Si\n0.416638 0.583261 0.790205 Si\n0.091056 0.090375 0.124630 O\n0.591056 0.909625 0.124630 O\n0.568192 0.270252 0.131635 O\n0.068192 0.729748 0.131635 O\n0.826837 0.504390 0.158183 O\n0.326837 0.495610 0.158183 O\n0.326837 0.995610 0.341817 O\n0.826837 0.004390 0.341817 O\n0.068192 0.229748 0.368365 O\n0.568192 0.770252 0.368365 O\n0.091056 0.590375 0.375370 O\n0.591056 0.409625 0.375370 O\n0.908944 0.409625 0.624630 O\n0.408944 0.590375 0.624630 O\n0.431808 0.229748 0.631635 O\n0.931808 0.770252 0.631635 O\n0.173163 0.995610 0.658183 O\n0.673163 0.004390 0.658183 O\n0.173163 0.495610 0.841817 O\n0.673163 0.504390 0.841817 O\n0.931808 0.270252 0.868365 O\n0.431808 0.729748 0.868365 O\n0.408944 0.090375 0.875370 O\n0.908944 0.909625 0.875370 O\n",
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"formula_full": "Cd8 Si8 O24",
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{
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"created_at": "2022-09-04T14:39:08.240726Z",
"structure_string": "Mo1 W2 Se6\n1.0\n1.661978 -2.878630 0.000000\n1.661978 2.878630 0.000000\n0.000000 0.000000 30.713382\nMo W Se\n1 2 6\ndirect\n0.000000 0.000000 0.115631 Mo\n0.000000 0.000000 0.578336 W\n0.333333 0.666667 0.346999 W\n0.000000 0.000000 0.401718 Se\n0.333333 0.666667 0.061169 Se\n0.333333 0.666667 0.523578 Se\n0.333333 0.666667 0.170111 Se\n0.333333 0.666667 0.633070 Se\n0.000000 0.000000 0.292231 Se\n",
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{
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"structure_string": "Ce1 As12 Ru4\n1.0\n-4.294093 4.294093 4.294093\n4.294093 -4.294093 4.294093\n4.294093 4.294093 -4.294093\nCe As Ru\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.850014 0.653133 0.503147 As\n0.149986 0.346867 0.496853 As\n0.149986 0.653133 0.803119 As\n0.850014 0.346867 0.196881 As\n0.653133 0.503147 0.850014 As\n0.346867 0.496853 0.149986 As\n0.653133 0.803119 0.149986 As\n0.346867 0.196881 0.850014 As\n0.503147 0.850014 0.653133 As\n0.496853 0.149986 0.346867 As\n0.803119 0.149986 0.653133 As\n0.196881 0.850014 0.346867 As\n0.500000 0.500000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
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{
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}