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{
"id": "mp-752691",
"created_at": "2022-09-04T14:44:31.259432Z",
"structure_string": "Sr6 Hf4 O14\n1.0\n2.885328 -10.683025 0.000000\n2.885328 10.683025 0.000000\n0.000000 0.000000 5.770960\nSr Hf O\n6 4 14\ndirect\n0.188457 0.811543 0.500000 Sr\n0.811543 0.188457 0.500000 Sr\n0.688457 0.311543 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.311543 0.688457 0.000000 Sr\n0.098537 0.901463 0.000000 Hf\n0.598537 0.401463 0.500000 Hf\n0.901463 0.098537 0.000000 Hf\n0.401463 0.598537 0.500000 Hf\n0.196210 0.803790 0.000000 O\n0.604038 0.798386 0.201238 O\n0.298386 0.104038 0.701238 O\n0.701614 0.895962 0.701238 O\n0.395962 0.201614 0.201238 O\n0.000000 0.000000 0.000000 O\n0.696210 0.303790 0.500000 O\n0.803790 0.196210 0.000000 O\n0.104038 0.298386 0.298762 O\n0.798386 0.604038 0.798762 O\n0.895962 0.701614 0.298762 O\n0.201614 0.395962 0.798762 O\n0.500000 0.500000 0.500000 O\n0.303790 0.696210 0.500000 O\n",
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{
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"structure_string": "Ba6 La4 Cl24\n1.0\n9.309705 0.118761 -0.392725\n-0.865486 10.061613 0.089209\n-4.349099 -5.039868 11.833943\nBa La Cl\n6 4 24\ndirect\n0.220791 0.769740 0.632598 Ba\n0.201758 0.306923 0.207212 Ba\n0.588189 0.212855 0.970536 Ba\n0.411811 0.787145 0.029464 Ba\n0.798242 0.693077 0.792788 Ba\n0.779209 0.230260 0.367402 Ba\n0.005650 0.228912 0.796096 La\n0.366657 0.279529 0.576553 La\n0.633343 0.720471 0.423447 La\n0.994350 0.771088 0.203904 La\n0.132723 0.672538 0.797433 Cl\n0.219470 0.455415 0.986408 Cl\n0.075563 0.236067 0.610707 Cl\n0.225115 0.062770 0.838249 Cl\n0.162755 0.429637 0.465201 Cl\n0.086586 0.851007 0.052999 Cl\n0.243136 0.647790 0.298469 Cl\n0.164832 0.048355 0.365919 Cl\n0.544712 0.881638 0.869740 Cl\n0.469418 0.521194 0.769910 Cl\n0.444754 0.086644 0.681636 Cl\n0.515126 0.700739 0.581648 Cl\n0.484874 0.299261 0.418352 Cl\n0.555246 0.913356 0.318364 Cl\n0.530582 0.478806 0.230090 Cl\n0.455288 0.118362 0.130260 Cl\n0.835168 0.951645 0.634081 Cl\n0.756864 0.352210 0.701531 Cl\n0.913414 0.148993 0.947001 Cl\n0.837245 0.570363 0.534799 Cl\n0.774885 0.937230 0.161751 Cl\n0.924437 0.763933 0.389293 Cl\n0.780530 0.544585 0.013592 Cl\n0.867277 0.327462 0.202567 Cl\n",
"nsites": 34,
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"elements": [
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"chemical_system": "Ba-Cl-La",
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"volume": 1094.9507891011147,
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"formula_full": "Ba6 La4 Cl24",
"formula_reduced": "Ba3La2Cl12",
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"spacegroup": 2
},
{
"id": "mp-754828",
"created_at": "2022-09-04T14:44:31.440991Z",
"structure_string": "Mn6 O7 F5\n1.0\n3.202427 3.422936 0.000000\n-3.202427 3.422936 0.000000\n0.000000 0.068942 9.227342\nMn O F\n6 7 5\ndirect\n0.003275 0.012790 0.824943 Mn\n0.023611 0.976389 0.500000 Mn\n0.987210 0.996725 0.175057 Mn\n0.494020 0.505980 0.000000 Mn\n0.471023 0.481092 0.674229 Mn\n0.518908 0.528977 0.325771 Mn\n0.818914 0.814874 0.337812 O\n0.286454 0.687787 0.833898 O\n0.320658 0.679342 0.500000 O\n0.312213 0.713546 0.166102 O\n0.674798 0.297572 0.832786 O\n0.702428 0.325202 0.167214 O\n0.185126 0.181086 0.662188 O\n0.782895 0.778118 0.663646 F\n0.808218 0.818338 0.988361 F\n0.706707 0.293293 0.500000 F\n0.221882 0.217105 0.336354 F\n0.181662 0.191782 0.011639 F\n",
"nsites": 18,
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"elements": [
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"chemical_system": "F-Mn-O",
"density": 4.404819877036225,
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"volume": 202.29475879693442,
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"formula_full": "Mn6 O7 F5",
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"updated_at": "2021-11-28T01:36:46.041000Z",
"spacegroup": 5
},
{
"id": "mp-1187166",
"created_at": "2022-09-04T14:44:39.414019Z",
"structure_string": "Sr6 Sm2\n1.0\n4.088566 -7.081604 0.000000\n4.088566 7.081604 0.000000\n0.000000 0.000000 6.548460\nSr Sm\n6 2\ndirect\n0.172093 0.344186 0.250000 Sr\n0.655814 0.827907 0.250000 Sr\n0.172093 0.827907 0.250000 Sr\n0.827907 0.655814 0.750000 Sr\n0.344186 0.172093 0.750000 Sr\n0.827907 0.172093 0.750000 Sr\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n",
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"elements": [
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"volume": 379.20305284777163,
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"formula_full": "Sr6 Sm2",
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"spacegroup": 194
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{
"id": "mp-775193",
"created_at": "2022-09-04T14:44:31.115475Z",
"structure_string": "Li7 Fe3 Ni1 P6 O24\n1.0\n7.460353 -4.407975 0.000000\n7.460353 4.407975 0.000000\n4.855886 0.000000 7.176871\nLi Fe Ni P O\n7 3 1 6 24\ndirect\n0.561612 0.298882 0.757572 Li\n0.298882 0.757572 0.561612 Li\n0.154663 0.339177 0.795773 Li\n0.757572 0.561612 0.298882 Li\n0.795773 0.154663 0.339177 Li\n0.339177 0.795773 0.154663 Li\n0.009811 0.009811 0.009811 Li\n0.646280 0.646280 0.646280 Fe\n0.860533 0.860533 0.860533 Fe\n0.354855 0.354855 0.354855 Fe\n0.148602 0.148602 0.148602 Ni\n0.252919 0.544139 0.953001 P\n0.953001 0.252919 0.544139 P\n0.544139 0.953001 0.252919 P\n0.452955 0.040644 0.753504 P\n0.040644 0.753504 0.452955 P\n0.753504 0.452955 0.040644 P\n0.087360 0.728847 0.943476 O\n0.410814 0.572543 0.758974 O\n0.215292 0.379729 0.968010 O\n0.110672 0.317658 0.497929 O\n0.943476 0.087360 0.728847 O\n0.758974 0.410814 0.572543 O\n0.497929 0.110672 0.317658 O\n0.572543 0.758974 0.410814 O\n0.619592 0.027497 0.789349 O\n0.277975 0.030270 0.931678 O\n0.317658 0.497929 0.110672 O\n0.027497 0.789349 0.619592 O\n0.968010 0.215292 0.379729 O\n0.685973 0.503232 0.884989 O\n0.728847 0.943476 0.087360 O\n0.379729 0.968010 0.215292 O\n0.398539 0.240329 0.612563 O\n0.503232 0.884989 0.685973 O\n0.240329 0.612563 0.398539 O\n0.884989 0.685973 0.503232 O\n0.030270 0.931678 0.277975 O\n0.789349 0.619592 0.027497 O\n0.612563 0.398539 0.240329 O\n0.931678 0.277975 0.030270 O\n",
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"formula_full": "Li7 Fe3 Ni1 P6 O24",
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{
"id": "mp-1211194",
"created_at": "2022-09-04T14:44:31.258823Z",
"structure_string": "Na6 Ni6 B6 P12 O66\n1.0\n4.587575 -7.945913 0.000000\n4.587575 7.945913 0.000000\n0.000000 0.000000 16.192975\nNa Ni B P O\n6 6 6 12 66\ndirect\n0.195914 0.391828 0.250000 Na\n0.608172 0.804086 0.583333 Na\n0.804086 0.608172 0.750000 Na\n0.391828 0.195914 0.083333 Na\n0.195914 0.804086 0.916667 Na\n0.804086 0.195914 0.416667 Na\n0.564785 0.129570 0.250000 Ni\n0.870430 0.435215 0.583333 Ni\n0.435215 0.870430 0.750000 Ni\n0.129570 0.564785 0.083333 Ni\n0.564785 0.435215 0.916667 Ni\n0.435215 0.564785 0.416667 Ni\n0.842689 0.685377 0.250000 B\n0.314623 0.157311 0.583333 B\n0.157311 0.314623 0.750000 B\n0.685377 0.842689 0.083333 B\n0.842689 0.157311 0.916667 B\n0.157311 0.842689 0.416667 B\n0.398041 0.175665 0.417360 P\n0.824335 0.222376 0.750694 P\n0.601959 0.824335 0.917360 P\n0.175665 0.398041 0.915973 P\n0.777624 0.601959 0.084027 P\n0.175665 0.777624 0.250694 P\n0.222376 0.824335 0.582640 P\n0.824335 0.601959 0.415973 P\n0.222376 0.398041 0.584027 P\n0.777624 0.175665 0.082640 P\n0.601959 0.777624 0.249306 P\n0.398041 0.222376 0.749306 P\n0.428874 0.186934 0.512898 O\n0.813066 0.241941 0.846232 O\n0.571126 0.813066 0.012898 O\n0.186934 0.428874 0.820435 O\n0.758059 0.571126 0.179565 O\n0.186934 0.758059 0.346232 O\n0.241941 0.813066 0.487102 O\n0.813066 0.571126 0.320435 O\n0.241941 0.428874 0.679565 O\n0.758059 0.186934 0.987102 O\n0.571126 0.758059 0.153768 O\n0.428874 0.241941 0.653768 O\n0.267228 0.467114 0.103737 O\n0.532886 0.800114 0.437071 O\n0.732772 0.532886 0.603737 O\n0.467114 0.267228 0.229596 O\n0.199886 0.732772 0.770404 O\n0.467114 0.199886 0.937071 O\n0.800114 0.532886 0.896263 O\n0.532886 0.732772 0.729596 O\n0.800114 0.267228 0.270404 O\n0.199886 0.467114 0.396263 O\n0.732772 0.199886 0.562929 O\n0.267228 0.800114 0.062929 O\n0.617091 0.153838 0.123293 O\n0.846162 0.463253 0.456627 O\n0.382909 0.846162 0.623293 O\n0.153838 0.617091 0.210040 O\n0.536747 0.382909 0.789960 O\n0.153838 0.536747 0.956627 O\n0.463253 0.846162 0.876707 O\n0.846162 0.382909 0.710040 O\n0.463253 0.617091 0.289960 O\n0.536747 0.153838 0.376707 O\n0.382909 0.536747 0.543373 O\n0.617091 0.463253 0.043373 O\n0.221330 0.021438 0.398597 O\n0.978562 0.199892 0.731931 O\n0.778670 0.978562 0.898597 O\n0.021438 0.221330 0.934736 O\n0.800108 0.778670 0.065264 O\n0.021438 0.800108 0.231931 O\n0.199892 0.978562 0.601403 O\n0.978562 0.778670 0.434736 O\n0.199892 0.221330 0.565264 O\n0.800108 0.021438 0.101403 O\n0.778670 0.800108 0.268069 O\n0.221330 0.199892 0.768069 O\n0.392922 0.329958 0.383318 O\n0.670042 0.062963 0.716651 O\n0.607078 0.670042 0.883318 O\n0.329958 0.392922 0.950015 O\n0.937037 0.607078 0.049985 O\n0.329958 0.937037 0.216651 O\n0.062963 0.670042 0.616682 O\n0.670042 0.607078 0.450015 O\n0.062963 0.392922 0.549985 O\n0.937037 0.329958 0.116682 O\n0.607078 0.937037 0.283349 O\n0.392922 0.062963 0.783349 O\n0.161592 0.000000 0.000000 O\n0.000000 0.161592 0.333333 O\n0.838408 0.000000 0.500000 O\n0.838408 0.838408 0.666667 O\n0.000000 0.838408 0.833333 O\n0.161592 0.161592 0.166667 O\n",
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"formula_full": "Na6 Ni6 B6 P12 O66",
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{
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{
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{
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