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{
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{
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"formula_full": "Bi12 Ir1 O20",
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"spacegroup": 197
},
{
"id": "mp-1517545",
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"structure_string": "Sm1 Eu1 Hf4 O12\n1.0\n0.000000 -4.013518 -4.045668\n0.000000 -4.013518 4.045668\n-8.120312 0.000000 0.000000\nSm Eu Hf O\n1 1 4 12\ndirect\n0.968296 0.031704 -0.000000 Sm\n0.513967 0.486033 0.500000 Eu\n0.488342 0.989750 0.250090 Hf\n0.488342 0.989750 0.749910 Hf\n0.010250 0.511658 0.749910 Hf\n0.010250 0.511658 0.250090 Hf\n0.303500 0.299345 0.270929 O\n0.700655 0.696500 0.270929 O\n0.700655 0.696500 0.729071 O\n0.303500 0.299345 0.729071 O\n0.183795 0.816205 0.189141 O\n0.780817 0.219183 0.279828 O\n0.780817 0.219183 0.720172 O\n0.183795 0.816205 0.810859 O\n0.574883 0.009871 -0.000000 O\n0.459768 0.936357 0.500000 O\n0.990129 0.425117 -0.000000 O\n0.063643 0.540232 0.500000 O\n",
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"density_atomic": 0.06825812241774672,
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"formula_full": "Sm1 Eu1 Hf4 O12",
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"spacegroup": 38
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{
"id": "mp-915377",
"created_at": "2022-09-04T14:46:20.488705Z",
"structure_string": "Ba12 Pr3 Ru9 O36\n1.0\n5.987516 0.000405 0.124030\n2.989825 5.187609 0.124030\n0.205270 0.118626 30.179061\nBa Pr Ru O\n12 3 9 36\ndirect\n0.996543 0.996543 0.720325 Ba\n0.003457 0.003457 0.279675 Ba\n0.000100 0.000100 0.130621 Ba\n0.999900 0.999900 0.869379 Ba\n0.338607 0.338607 0.613127 Ba\n0.661393 0.661393 0.386873 Ba\n0.332839 0.332839 0.202809 Ba\n0.666634 0.666634 0.536000 Ba\n0.329450 0.329450 0.053810 Ba\n0.333366 0.333366 0.464000 Ba\n0.670550 0.670550 0.946190 Ba\n0.667161 0.667161 0.797191 Ba\n0.332142 0.332142 0.333242 Pr\n0.667858 0.667858 0.666758 Pr\n0.000000 0.000000 0.000000 Pr\n0.658146 0.658146 0.081839 Ru\n0.333740 0.333740 0.833244 Ru\n0.989766 0.989766 0.415142 Ru\n0.666260 0.666260 0.166756 Ru\n0.010234 0.010234 0.584858 Ru\n0.000000 0.000000 0.500000 Ru\n0.341854 0.341854 0.918161 Ru\n0.674751 0.674751 0.251518 Ru\n0.325249 0.325249 0.748482 Ru\n0.158707 0.158707 0.537166 O\n0.509250 0.972226 0.123655 O\n0.864641 0.864641 0.626499 O\n0.490750 0.027774 0.876345 O\n0.175543 0.175543 0.795633 O\n0.005206 0.474714 0.716158 O\n0.525286 0.994794 0.283842 O\n0.661246 0.192150 0.950422 O\n0.639699 0.176841 0.790114 O\n0.472427 0.472427 0.707106 O\n0.176841 0.639699 0.790114 O\n0.805507 0.805507 0.041010 O\n0.330961 0.861764 0.616652 O\n0.823159 0.360301 0.209886 O\n0.527573 0.527573 0.292894 O\n0.694746 0.158080 0.543324 O\n0.841920 0.305254 0.456676 O\n0.994794 0.525286 0.283842 O\n0.138237 0.669039 0.383348 O\n0.194493 0.194493 0.958990 O\n0.027774 0.490750 0.876345 O\n0.972226 0.509250 0.123655 O\n0.508142 0.508142 0.129071 O\n0.338754 0.807850 0.049578 O\n0.360301 0.823159 0.209886 O\n0.158080 0.694746 0.543324 O\n0.861764 0.330961 0.616652 O\n0.135359 0.135359 0.373501 O\n0.474714 0.005206 0.716158 O\n0.192150 0.661246 0.950422 O\n0.824457 0.824457 0.204367 O\n0.807850 0.338754 0.049578 O\n0.491858 0.491858 0.870929 O\n0.669039 0.138237 0.383348 O\n0.841293 0.841293 0.462834 O\n0.305254 0.841920 0.456676 O\n",
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"density": 6.301166441194709,
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"volume": 937.175837932731,
"volume_molar": 9.406341354836423,
"formula_full": "Ba12 Pr3 Ru9 O36",
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"energy": -446.92226161,
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},
{
"id": "mp-781050",
"created_at": "2022-09-04T14:46:20.491341Z",
"structure_string": "Li4 Cr1 Sb1 Te2 O12\n1.0\n5.165491 0.000000 0.000000\n-0.003401 5.410813 0.000000\n-0.000890 -0.473276 7.466934\nLi Cr Sb Te O\n4 1 1 2 12\ndirect\n0.002173 0.577325 0.734417 Li\n0.496709 0.060540 0.196284 Li\n0.996339 0.585120 0.194620 Li\n0.504303 0.031471 0.748613 Li\n0.999539 0.008534 0.999105 Cr\n0.500819 0.500970 0.496505 Sb\n0.999965 0.003659 0.498671 Te\n0.500038 0.501213 0.998983 Te\n0.306108 0.809414 0.577850 O\n0.126988 0.986597 0.260089 O\n0.326713 0.187156 0.951447 O\n0.186205 0.308361 0.577268 O\n0.795018 0.312083 0.070183 O\n0.362866 0.487595 0.250146 O\n0.632901 0.482543 0.748403 O\n0.189496 0.677136 0.949983 O\n0.828404 0.678278 0.436538 O\n0.690175 0.797328 0.065001 O\n0.877391 0.975147 0.739251 O\n0.677852 0.171931 0.435443 O\n",
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"formula_full": "Li4 Cr1 Sb1 Te2 O12",
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{
"id": "mp-1110926",
"created_at": "2022-09-04T14:46:20.609504Z",
"structure_string": "K3 Nd1 Br6\n1.0\n0.000000 6.012580 6.012580\n6.012580 0.000000 6.012580\n6.012580 6.012580 0.000000\nK Nd Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Nd\n0.760483 0.239516 0.239516 Br\n0.239516 0.239516 0.760484 Br\n0.239516 0.760483 0.760484 Br\n0.239516 0.760483 0.239516 Br\n0.760483 0.239516 0.760484 Br\n0.760483 0.760484 0.239516 Br\n",
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{
"id": "mp-1208268",
"created_at": "2022-09-04T14:46:20.620699Z",
"structure_string": "Tm12 Mn8 Al86\n1.0\n5.430475 -9.405859 0.000000\n5.430475 9.405859 0.000000\n0.000000 0.000000 17.428077\nTm Mn Al\n12 8 86\ndirect\n0.531913 0.000000 0.594966 Tm\n0.468087 0.000000 0.405034 Tm\n0.000000 0.531913 0.594966 Tm\n0.468087 0.000000 0.094966 Tm\n0.000000 0.531913 0.905034 Tm\n0.000000 0.468087 0.405034 Tm\n0.531913 0.000000 0.905034 Tm\n0.000000 0.468087 0.094966 Tm\n0.468087 0.468087 0.594966 Tm\n0.531913 0.531913 0.405034 Tm\n0.531913 0.531913 0.094966 Tm\n0.468087 0.468087 0.905034 Tm\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.732052 0.000000 0.750000 Mn\n0.267948 0.000000 0.250000 Mn\n0.000000 0.732052 0.750000 Mn\n0.000000 0.267948 0.250000 Mn\n0.267948 0.267948 0.750000 Mn\n0.732052 0.732052 0.250000 Mn\n0.145118 0.597678 0.750000 Al\n0.854882 0.402322 0.250000 Al\n0.402322 0.547440 0.750000 Al\n0.597678 0.145118 0.750000 Al\n0.597678 0.452560 0.250000 Al\n0.402322 0.854882 0.250000 Al\n0.452560 0.854882 0.750000 Al\n0.547440 0.402322 0.750000 Al\n0.547440 0.145118 0.250000 Al\n0.452560 0.597678 0.250000 Al\n0.854882 0.452560 0.750000 Al\n0.145118 0.547440 0.250000 Al\n0.156934 0.000000 0.115414 Al\n0.843066 0.000000 0.884586 Al\n0.000000 0.156934 0.115414 Al\n0.843066 0.000000 0.615414 Al\n0.000000 0.156934 0.384586 Al\n0.000000 0.843066 0.884586 Al\n0.156934 0.000000 0.384586 Al\n0.000000 0.843066 0.615414 Al\n0.843066 0.843066 0.115414 Al\n0.156934 0.156934 0.884586 Al\n0.156934 0.156934 0.615414 Al\n0.843066 0.843066 0.384586 Al\n0.246693 0.493386 0.500000 Al\n0.753307 0.506614 0.500000 Al\n0.506614 0.753307 0.500000 Al\n0.753307 0.506614 0.000000 Al\n0.493386 0.246693 0.000000 Al\n0.493386 0.246693 0.500000 Al\n0.246693 0.493386 0.000000 Al\n0.506614 0.753307 0.000000 Al\n0.246693 0.753307 0.500000 Al\n0.753307 0.246693 0.500000 Al\n0.753307 0.246693 0.000000 Al\n0.246693 0.753307 0.000000 Al\n0.146073 0.000000 0.750000 Al\n0.853927 0.000000 0.250000 Al\n0.000000 0.146073 0.750000 Al\n0.000000 0.853927 0.250000 Al\n0.853927 0.853927 0.750000 Al\n0.146073 0.146073 0.250000 Al\n0.333333 0.666667 0.626675 Al\n0.666667 0.333333 0.373325 Al\n0.666667 0.333333 0.126675 Al\n0.666667 0.333333 0.873325 Al\n0.333333 0.666667 0.873325 Al\n0.333333 0.666667 0.126675 Al\n0.333333 0.666667 0.373325 Al\n0.666667 0.333333 0.626675 Al\n0.252627 0.000000 0.530531 Al\n0.747373 0.000000 0.469469 Al\n0.000000 0.252627 0.530531 Al\n0.747373 0.000000 0.030531 Al\n0.000000 0.252627 0.969469 Al\n0.000000 0.747373 0.469469 Al\n0.252627 0.000000 0.969469 Al\n0.000000 0.747373 0.030531 Al\n0.747373 0.747373 0.530531 Al\n0.252627 0.252627 0.469469 Al\n0.252627 0.252627 0.030531 Al\n0.747373 0.747373 0.969469 Al\n0.158316 0.391902 0.665075 Al\n0.841684 0.608098 0.334925 Al\n0.608098 0.766414 0.665075 Al\n0.841684 0.608098 0.165075 Al\n0.391902 0.158316 0.834925 Al\n0.391902 0.233586 0.334925 Al\n0.158316 0.391902 0.834925 Al\n0.608098 0.841684 0.165075 Al\n0.233586 0.841684 0.665075 Al\n0.391902 0.233586 0.165075 Al\n0.766414 0.608098 0.834925 Al\n0.766414 0.158316 0.334925 Al\n0.608098 0.766414 0.834925 Al\n0.233586 0.391902 0.165075 Al\n0.608098 0.841684 0.334925 Al\n0.391902 0.158316 0.665075 Al\n0.766414 0.158316 0.165075 Al\n0.233586 0.391902 0.334925 Al\n0.233586 0.841684 0.834925 Al\n0.766414 0.608098 0.665075 Al\n0.841684 0.233586 0.834925 Al\n0.158316 0.766414 0.165075 Al\n0.158316 0.766414 0.334925 Al\n0.841684 0.233586 0.665075 Al\n",
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"formula_full": "Tm12 Mn8 Al86",
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{
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}