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{
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{
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{
"id": "mp-677385",
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"structure_string": "Sr6 La4 Mg2 Ru3 O20\n1.0\n3.958340 0.000000 0.000000\n1.536876 5.834110 0.000000\n1.826947 1.216753 23.646126\nSr La Mg Ru O\n6 4 2 3 20\ndirect\n0.166484 0.669842 0.935899 Sr\n0.099143 0.777187 0.125338 Sr\n0.865937 0.148465 0.333178 Sr\n0.900857 0.222813 0.874662 Sr\n0.833516 0.330158 0.064101 Sr\n0.134063 0.851535 0.666822 Sr\n0.364674 0.755253 0.513521 La\n0.418899 0.287291 0.737576 La\n0.581101 0.712709 0.262424 La\n0.635326 0.244747 0.486479 La\n0.963253 0.365774 0.598030 Mg\n0.036747 0.634226 0.401970 Mg\n0.654378 0.757898 0.803301 Ru\n0.500000 0.000000 0.000000 Ru\n0.345622 0.242102 0.196699 Ru\n0.486620 0.083441 0.825488 O\n0.513380 0.916559 0.174512 O\n0.174319 0.561145 0.218147 O\n0.000000 0.500000 0.500000 O\n0.825681 0.438855 0.781853 O\n0.694067 0.641564 0.882711 O\n0.606629 0.722536 0.047461 O\n0.396626 0.117575 0.280353 O\n0.955832 0.939494 0.441327 O\n0.967329 0.255869 0.675890 O\n0.153825 0.759791 0.801003 O\n0.000000 0.000000 0.000000 O\n0.846175 0.240209 0.198997 O\n0.583744 0.482180 0.408415 O\n0.416256 0.517820 0.591585 O\n0.393371 0.277464 0.952539 O\n0.305933 0.358436 0.117289 O\n0.032671 0.744131 0.324110 O\n0.044168 0.060506 0.558673 O\n0.603374 0.882425 0.719647 O\n",
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{
"id": "mp-765459",
"created_at": "2022-09-04T14:42:11.030001Z",
"structure_string": "Li6 Mn8 O16\n1.0\n6.072469 0.000000 0.000000\n-0.325015 6.083135 0.000000\n-0.057247 -0.053660 8.098276\nLi Mn O\n6 8 16\ndirect\n0.261151 0.739303 0.750474 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.738849 0.260697 0.249526 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Mn\n0.250124 0.749911 0.250080 Mn\n0.246547 0.250359 0.250977 Mn\n0.500000 0.000000 0.500000 Mn\n0.749900 0.752881 0.249861 Mn\n0.250100 0.247119 0.750139 Mn\n0.753453 0.749641 0.749023 Mn\n0.749876 0.250089 0.749920 Mn\n0.981841 0.496017 0.761657 O\n0.218950 0.282024 0.994070 O\n0.229292 0.730150 0.010613 O\n0.480743 0.995228 0.261384 O\n0.513520 0.469321 0.750913 O\n0.781050 0.717976 0.005930 O\n0.770708 0.269850 0.989387 O\n0.018635 0.964303 0.250812 O\n0.018159 0.503983 0.238343 O\n0.271822 0.769704 0.490124 O\n0.278603 0.218194 0.507191 O\n0.486480 0.530679 0.249087 O\n0.728178 0.230296 0.509876 O\n0.721397 0.781806 0.492809 O\n0.981365 0.035697 0.749188 O\n0.519257 0.004772 0.738616 O\n",
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{
"id": "mp-1217860",
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"structure_string": "Tb2 Ga3 Fe14 C2\n1.0\n4.320308 4.883912 0.000000\n-4.320308 4.883912 0.000000\n0.000000 1.001598 6.448980\nTb Ga Fe C\n2 3 14 2\ndirect\n0.346743 0.346743 0.339749 Tb\n0.653257 0.653257 0.660251 Tb\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.091194 0.091194 0.093083 Fe\n0.908806 0.908806 0.906917 Fe\n0.651371 0.651371 0.153188 Fe\n0.650286 0.152508 0.651107 Fe\n0.152508 0.650286 0.651107 Fe\n0.348629 0.348629 0.846812 Fe\n0.349714 0.847492 0.348893 Fe\n0.847492 0.349714 0.348893 Fe\n0.709133 0.290867 0.000000 Fe\n0.286123 0.000164 0.714772 Fe\n0.999836 0.713877 0.285228 Fe\n0.713877 0.999836 0.285228 Fe\n0.000164 0.286123 0.714772 Fe\n0.290867 0.709133 0.000000 Fe\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
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{
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"structure_string": "Zn4 Pd2 O8\n1.0\n0.000000 4.345278 4.345278\n4.345278 0.000000 4.345278\n4.345278 4.345278 0.000000\nZn Pd O\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Zn\n0.625000 0.125000 0.125000 Zn\n0.125000 0.125000 0.625000 Zn\n0.125000 0.625000 0.125000 Zn\n0.500000 0.500000 0.500000 Pd\n0.750000 0.750000 0.750000 Pd\n0.365719 0.365719 0.365719 O\n0.347156 0.884281 0.884281 O\n0.884281 0.884281 0.347156 O\n0.884281 0.347156 0.884281 O\n0.365719 0.365719 0.902844 O\n0.365719 0.902844 0.365719 O\n0.884281 0.884281 0.884281 O\n0.902844 0.365719 0.365719 O\n",
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{
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{
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{
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},
{
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"created_at": "2022-09-04T14:42:10.890793Z",
"structure_string": "K2 Cu1 Sb1 I6\n1.0\n0.000000 5.869596 5.869596\n5.869596 0.000000 5.869596\n5.869596 5.869596 0.000000\nK Cu Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.741604 0.258396 0.258396 I\n0.258396 0.258396 0.741604 I\n0.258396 0.741604 0.741604 I\n0.258396 0.741604 0.258396 I\n0.741604 0.258396 0.741604 I\n0.741604 0.741604 0.258396 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Cu",
"Sb",
"I"
],
"chemical_system": "Cu-I-K-Sb",
"density": 4.208123053892618,
"density_atomic": 0.024725516586986088,
"volume": 404.44048822273555,
"volume_molar": 24.355975491204358,
"formula_full": "K2 Cu1 Sb1 I6",
"formula_reduced": "K2CuSbI6",
"formula_anonymous": "ABC2D6",
"energy": -28.720515820000003,
"energy_per_atom": -2.872051582,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:36.846000Z",
"spacegroup": 225
},
{
"id": "mp-1184937",
"created_at": "2022-09-04T14:42:10.985076Z",
"structure_string": "K1 As1 O3\n1.0\n3.843473 0.000000 0.000000\n0.000000 3.843473 0.000000\n0.000000 0.000000 3.843473\nK As O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 As\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"elements": [
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],
"chemical_system": "As-K-O",
"density": 4.738502659343299,
"density_atomic": 0.08806401882277684,
"volume": 56.77687739940846,
"volume_molar": 6.83836695225001,
"formula_full": "K1 As1 O3",
"formula_reduced": "KAsO3",
"formula_anonymous": "ABC3",
"energy": -28.19323309,
"energy_per_atom": -5.638646618,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:41.664000Z",
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}
]
}