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{
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{
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"structure_string": "Er7 Fe1 I12\n1.0\n5.761501 -7.770216 0.000000\n5.761501 7.770216 0.000000\n-4.717757 0.000000 8.444757\nEr Fe I\n7 1 12\ndirect\n0.908803 0.977620 0.712509 Er\n0.712509 0.908803 0.977620 Er\n0.977620 0.712509 0.908803 Er\n0.091197 0.022380 0.287491 Er\n0.287491 0.091197 0.022380 Er\n0.022380 0.287491 0.091197 Er\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Fe\n0.839883 0.612005 0.534772 I\n0.534772 0.839883 0.612005 I\n0.612005 0.534772 0.839883 I\n0.160117 0.387995 0.465228 I\n0.465228 0.160117 0.387995 I\n0.387995 0.465228 0.160117 I\n0.928639 0.322282 0.774063 I\n0.774063 0.928639 0.322282 I\n0.322282 0.774063 0.928639 I\n0.071361 0.677718 0.225937 I\n0.225937 0.071361 0.677718 I\n0.677718 0.225937 0.071361 I\n",
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{
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"structure_string": "Si1 P1\n1.0\n0.000000 2.672064 2.672064\n2.672064 0.000000 2.672064\n2.672064 2.672064 0.000000\nSi P\n1 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.750000 0.750000 0.750000 P\n",
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{
"id": "mp-1110854",
"created_at": "2022-09-04T14:45:39.679109Z",
"structure_string": "K1 Au1 Cl3\n1.0\n5.138475 0.000000 0.000000\n0.000000 5.138475 0.000000\n0.000000 0.000000 5.138475\nK Au Cl\n1 1 3\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Au\n0.500000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.000000 0.500000 0.000000 Cl\n",
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{
"id": "mp-850950",
"created_at": "2022-09-04T14:45:39.705860Z",
"structure_string": "Li2 Mn6 B6 O18\n1.0\n5.321516 0.000000 0.000000\n0.328723 5.939052 0.000000\n2.132644 1.151471 11.759103\nLi Mn B O\n2 6 6 18\ndirect\n0.039475 0.411507 0.093977 Li\n0.702513 0.089737 0.760641 Li\n0.616732 0.246912 0.988709 Mn\n0.950894 0.596312 0.328826 Mn\n0.282045 0.904722 0.651105 Mn\n0.713865 0.099046 0.348683 Mn\n0.068240 0.420772 0.670604 Mn\n0.395370 0.759366 0.007983 Mn\n0.844922 0.857623 0.117124 B\n0.476088 0.460273 0.221020 B\n0.815579 0.827802 0.557057 B\n0.187858 0.189939 0.442882 B\n0.518156 0.522797 0.779568 B\n0.153765 0.140691 0.884397 B\n0.620284 0.963056 0.086203 O\n0.005786 0.732146 0.046355 O\n0.415660 0.433636 0.115747 O\n0.879545 0.871559 0.229502 O\n0.318229 0.574549 0.299766 O\n0.725363 0.385122 0.242312 O\n0.051463 0.741564 0.577223 O\n0.760447 0.818303 0.447836 O\n0.649081 0.925594 0.640299 O\n0.354130 0.098054 0.358721 O\n0.228196 0.185504 0.554074 O\n0.953195 0.288348 0.417743 O\n0.290599 0.628721 0.751602 O\n0.678240 0.407327 0.704264 O\n0.077717 0.107414 0.783048 O\n0.554739 0.526755 0.892507 O\n0.996334 0.242739 0.970199 O\n0.406364 0.073428 0.898371 O\n",
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{
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"structure_string": "Nb5 V5 Si6\n1.0\n0.000070 0.000121 -5.230866\n-3.634976 -6.295963 0.000205\n-3.782054 6.380878 -0.000102\nNb V Si\n5 5 6\ndirect\n0.498429 0.334955 0.670809 Nb\n0.498429 0.664147 0.329192 Nb\n0.001564 0.664186 0.329240 Nb\n0.001564 0.334947 0.670760 Nb\n0.749953 0.224494 0.000000 Nb\n0.750068 0.749157 0.745103 V\n0.750068 0.004054 0.254897 V\n0.250017 0.753718 0.000000 V\n0.249952 0.265603 0.267661 V\n0.249952 0.997942 0.732339 V\n0.750031 0.620896 0.000000 Si\n0.749969 0.390794 0.396203 Si\n0.749969 0.994591 0.603797 Si\n0.249926 0.378005 0.000000 Si\n0.250055 0.620731 0.618951 Si\n0.250055 0.001780 0.381049 Si\n",
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{
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"structure_string": "Ta4 C2 N2\n1.0\n-2.223616 2.223616 4.487628\n2.223616 -2.223616 4.487628\n2.223616 2.223616 -4.487628\nTa C N\n4 2 2\ndirect\n0.759574 0.759574 0.000000 Ta\n0.240426 0.240426 0.000000 Ta\n0.990426 0.490426 0.500000 Ta\n0.509574 0.009574 0.500000 Ta\n0.000000 0.000000 0.000000 C\n0.750000 0.250000 0.500000 C\n0.500000 0.500000 0.000000 N\n0.250000 0.750000 0.500000 N\n",
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{
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{
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{
"id": "mp-1290526",
"created_at": "2022-09-04T14:45:58.180653Z",
"structure_string": "Li4 V6 Te2 O16\n1.0\n-3.025527 5.244387 0.006102\n-3.006616 -1.725763 9.871324\n3.197147 5.343616 0.088189\nLi V Te O\n4 6 2 16\ndirect\n0.303508 0.564377 0.388208 Li\n0.808398 0.064608 0.387806 Li\n0.194991 0.935595 0.611082 Li\n0.694398 0.435261 0.611843 Li\n0.248741 0.749685 0.999047 V\n0.251603 0.249805 0.999076 V\n0.000143 0.500553 0.000976 V\n0.750556 0.250227 0.001321 V\n0.747884 0.750352 0.001223 V\n0.500370 0.000489 0.000042 V\n0.746426 0.750107 0.500445 Te\n0.252139 0.250498 0.500934 Te\n0.097838 0.633509 0.798435 O\n0.605227 0.133498 0.798192 O\n0.397405 0.866239 0.201185 O\n0.901458 0.366446 0.201893 O\n0.887380 0.859448 0.235302 O\n0.381084 0.360040 0.236552 O\n0.109952 0.625689 0.233003 O\n0.611536 0.132833 0.241192 O\n0.648448 0.632443 0.238839 O\n0.158828 0.124832 0.227634 O\n0.843315 0.871659 0.770285 O\n0.351508 0.368710 0.757238 O\n0.391307 0.869567 0.756766 O\n0.883771 0.372811 0.773281 O\n0.610314 0.640504 0.764329 O\n0.121472 0.140216 0.763872 O\n",
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{
"id": "mp-21602",
"created_at": "2022-09-04T14:45:58.174250Z",
"structure_string": "Zr16 Ni8 O4\n1.0\n7.570062 0.000000 4.370577\n2.523354 7.137122 4.370577\n0.000000 0.000000 8.741154\nZr Ni O\n16 8 4\ndirect\n0.057644 0.692357 0.692356 Zr\n0.307643 0.942357 0.942356 Zr\n0.692357 0.057644 0.692356 Zr\n0.692356 0.692357 0.057644 Zr\n0.057644 0.057644 0.692357 Zr\n0.057644 0.692357 0.057644 Zr\n0.307643 0.942357 0.307643 Zr\n0.942356 0.307644 0.942356 Zr\n0.500000 0.500000 0.499999 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.500001 Zr\n0.500000 0.000000 0.500000 Zr\n0.942356 0.307644 0.307643 Zr\n0.307643 0.307644 0.942356 Zr\n0.942357 0.942357 0.307643 Zr\n0.692357 0.057644 0.057643 Zr\n0.714264 0.714265 0.357207 Ni\n0.285735 0.285736 0.285736 Ni\n0.714264 0.357208 0.714264 Ni\n0.357207 0.714265 0.714264 Ni\n0.285736 0.642793 0.285736 Ni\n0.714264 0.714265 0.714265 Ni\n0.285735 0.285736 0.642793 Ni\n0.642793 0.285736 0.285736 Ni\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"O"
],
"chemical_system": "Ni-O-Zr",
"density": 7.007984513634127,
"density_atomic": 0.05928798668648515,
"volume": 472.2710546415413,
"volume_molar": 10.157438456875045,
"formula_full": "Zr16 Ni8 O4",
"formula_reduced": "Zr4Ni2O",
"formula_anonymous": "AB2C4",
"energy": -218.81859214,
"energy_per_atom": -7.814949719285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.74259214,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7917135,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.896000Z",
"spacegroup": 227
}
]
}