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{
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{
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{
"id": "mp-556532",
"created_at": "2022-09-04T14:47:59.690674Z",
"structure_string": "Ca2 Al2 B6 O14\n1.0\n4.018143 -5.904852 0.000000\n4.018143 5.904852 0.000000\n0.000000 0.000000 4.411938\nCa Al B O\n2 2 6 14\ndirect\n0.000000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.863261 0.136739 0.459039 B\n0.363261 0.636739 0.540961 B\n0.250000 0.250000 0.500000 B\n0.636739 0.363261 0.459039 B\n0.136739 0.863261 0.540961 B\n0.750000 0.750000 0.500000 B\n0.131469 0.868531 0.223650 O\n0.631469 0.368531 0.776350 O\n0.280542 0.426671 0.699147 O\n0.573329 0.719458 0.699147 O\n0.219458 0.073329 0.699147 O\n0.719458 0.573329 0.300853 O\n0.926671 0.780542 0.699147 O\n0.868531 0.131469 0.776350 O\n0.426671 0.280542 0.300853 O\n0.750000 0.250000 0.329830 O\n0.250000 0.750000 0.670170 O\n0.780542 0.926671 0.300853 O\n0.073329 0.219458 0.300853 O\n0.368531 0.631469 0.223650 O\n",
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"formula_full": "Ca2 Al2 B6 O14",
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{
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"structure_string": "Ba4 In1 Bi1 O6\n1.0\n4.537308 0.000000 0.000000\n0.000000 4.537308 0.000000\n0.000000 0.000000 13.303427\nBa In Bi O\n4 1 1 6\ndirect\n0.000000 0.000000 0.361364 Ba\n0.500000 0.500000 0.869776 Ba\n0.500000 0.500000 0.130224 Ba\n0.000000 0.000000 0.638636 Ba\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Bi\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.682688 O\n0.500000 0.500000 0.317312 O\n",
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{
"id": "mp-753489",
"created_at": "2022-09-04T14:47:59.702093Z",
"structure_string": "Zn2 Co4 O8\n1.0\n0.000000 4.219875 4.219875\n4.219875 0.000000 4.219875\n4.219875 4.219875 0.000000\nZn Co O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.125000 0.125000 0.625000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.364830 0.905509 0.364830 O\n0.364830 0.364830 0.364830 O\n0.905509 0.364830 0.364830 O\n0.885170 0.885170 0.344491 O\n0.344491 0.885170 0.885170 O\n0.885170 0.885170 0.885170 O\n0.364830 0.364830 0.905509 O\n0.885170 0.344491 0.885170 O\n",
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"density": 5.46420542306197,
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{
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"structure_string": "Hf2 Cd1\n1.0\n-1.640673 1.640673 6.135992\n1.640673 -1.640673 6.135992\n1.640673 1.640673 -6.135992\nHf Cd\n2 1\ndirect\n0.668548 0.668548 0.000000 Hf\n0.331452 0.331452 0.000000 Hf\n0.000000 0.000000 0.000000 Cd\n",
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{
"id": "mp-756177",
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"structure_string": "Li4 Zr1 Nb1 Te2 O12\n1.0\n5.262621 0.000000 0.000000\n-0.001345 5.573230 0.000000\n0.000012 -0.613041 7.630440\nLi Zr Nb Te O\n4 1 1 2 12\ndirect\n0.497187 0.941120 0.780120 Li\n0.504727 0.946548 0.277097 Li\n0.001340 0.436651 0.279178 Li\n0.997332 0.441674 0.778705 Li\n0.000722 0.993082 0.002758 Zr\n0.499480 0.494435 0.502909 Nb\n0.500538 0.497269 0.001656 Te\n0.999030 0.993211 0.501915 Te\n0.816569 0.329986 0.558199 O\n0.629854 0.511498 0.242814 O\n0.673614 0.822664 0.556851 O\n0.869385 0.020404 0.256385 O\n0.793175 0.680658 0.925874 O\n0.335311 0.807512 0.057892 O\n0.680863 0.204261 0.928218 O\n0.131070 0.012733 0.745637 O\n0.195424 0.330803 0.059771 O\n0.370997 0.511131 0.754473 O\n0.314627 0.194567 0.430021 O\n0.188751 0.687392 0.430728 O\n",
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{
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"structure_string": "Ir12 C32 O32\n1.0\n9.835263 0.000000 0.000000\n-4.814947 8.617750 0.000000\n-2.137509 -4.509437 15.098386\nIr C O\n12 32 32\ndirect\n0.414693 0.167211 0.749256 Ir\n0.517010 0.538431 0.214052 Ir\n0.251541 0.731448 0.285599 Ir\n0.417849 0.724760 0.121773 Ir\n0.585307 0.832789 0.250744 Ir\n0.348494 0.542705 0.378368 Ir\n0.651506 0.457295 0.621632 Ir\n0.748459 0.268552 0.714401 Ir\n0.582151 0.275240 0.878227 Ir\n0.182102 0.433130 0.250985 Ir\n0.482990 0.461569 0.785948 Ir\n0.817898 0.566870 0.749015 Ir\n0.500038 0.661061 0.739764 C\n0.286410 0.388132 0.873141 C\n0.368723 0.634067 0.476393 C\n0.996624 0.603599 0.794690 C\n0.533950 0.071384 0.822653 C\n0.901344 0.242320 0.760837 C\n0.631277 0.365933 0.523607 C\n0.393657 0.359852 0.677373 C\n0.238083 0.841364 0.373002 C\n0.100057 0.490130 0.371583 C\n0.797669 0.964219 0.170346 C\n0.499962 0.338939 0.260236 C\n0.606342 0.640148 0.322627 C\n0.761917 0.158636 0.626998 C\n0.098656 0.757680 0.239163 C\n0.103039 0.211567 0.293506 C\n0.633465 0.968427 0.328941 C\n0.270151 0.332159 0.446925 C\n0.366535 0.031573 0.671059 C\n0.899943 0.509870 0.628417 C\n0.275571 0.718643 0.053678 C\n0.713590 0.611868 0.126859 C\n0.202331 0.035781 0.829654 C\n0.466050 0.928616 0.177347 C\n0.729849 0.667841 0.553075 C\n0.003376 0.396401 0.205310 C\n0.389120 0.155846 0.976820 C\n0.896961 0.788433 0.706494 C\n0.610880 0.844154 0.023180 C\n0.641577 0.527624 0.871125 C\n0.724429 0.281357 0.946323 C\n0.358423 0.472376 0.128875 C\n0.293411 0.358068 0.644200 O\n0.058176 0.076274 0.317236 O\n0.941824 0.923726 0.682764 O\n0.029836 0.579447 0.573109 O\n0.185967 0.708996 0.013127 O\n0.389849 0.697117 0.533075 O\n0.706589 0.641932 0.355800 O\n0.773675 0.094341 0.573781 O\n0.495834 0.936856 0.854880 O\n0.074243 0.957855 0.879471 O\n0.894076 0.373185 0.180434 O\n0.504878 0.777491 0.709471 O\n0.610151 0.302883 0.466925 O\n0.833272 0.659647 0.071039 O\n0.215299 0.200894 0.486919 O\n0.337610 0.956168 0.620043 O\n0.105924 0.626815 0.819566 O\n0.226325 0.905659 0.426219 O\n0.784701 0.799106 0.513081 O\n0.504166 0.063144 0.145120 O\n0.662390 0.043832 0.379957 O\n0.657543 0.601108 0.926021 O\n0.270775 0.077298 0.034646 O\n0.729225 0.922702 0.965354 O\n0.342457 0.398892 0.073979 O\n0.970164 0.420553 0.426891 O\n0.166728 0.340353 0.928961 O\n0.814033 0.291004 0.986873 O\n0.009937 0.778365 0.209694 O\n0.925757 0.042145 0.120529 O\n0.495122 0.222509 0.290529 O\n0.990063 0.221635 0.790306 O\n",
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{
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"structure_string": "Mn1 Al2 Fe1\n1.0\n-5.021962 5.505678 7.706126\n5.021962 -5.505678 7.706126\n5.021962 5.505678 -7.706126\nMn Al Fe\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.257158 0.257158 Al\n0.000000 0.742842 0.742842 Al\n0.000000 0.500000 0.500000 Fe\n",
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{
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"structure_string": "K4 S4 N4 O4\n1.0\n0.000000 6.378485 0.000000\n0.000000 0.000000 7.263117\n7.910781 0.000000 0.000000\nK S N O\n4 4 4 4\ndirect\n0.248333 0.355620 0.631308 K\n0.251667 0.144380 0.131308 K\n0.748333 0.644380 0.368692 K\n0.751667 0.855620 0.868692 K\n0.247368 0.842874 0.619697 S\n0.252632 0.657126 0.119697 S\n0.747368 0.157126 0.380303 S\n0.752632 0.342874 0.880303 S\n0.048229 0.739173 0.612852 N\n0.451771 0.760827 0.112852 N\n0.548229 0.260827 0.387148 N\n0.951771 0.239173 0.887148 N\n0.955185 0.259621 0.385926 O\n0.544815 0.240379 0.885926 O\n0.455185 0.740379 0.614074 O\n0.044815 0.759621 0.114074 O\n",
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"total_magnetization": 0.0008584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.866000Z",
"spacegroup": 19
},
{
"id": "mp-1103860",
"created_at": "2022-09-04T14:47:59.895366Z",
"structure_string": "Ca2 Co1 As2 O10\n1.0\n-0.259519 -0.147725 5.106297\n6.093251 0.294785 -2.006788\n-2.488736 6.664863 -0.867133\nCa Co As O\n2 1 2 10\ndirect\n0.357261 0.733988 0.267269 Ca\n0.642739 0.266012 0.732731 Ca\n0.000000 0.000000 0.000000 Co\n0.329589 0.686288 0.765483 As\n0.670411 0.313712 0.234517 As\n0.033968 0.662790 0.866723 O\n0.966032 0.337210 0.133277 O\n0.608745 0.818871 0.989097 O\n0.391255 0.181129 0.010903 O\n0.363873 0.852769 0.610414 O\n0.636127 0.147231 0.389586 O\n0.308715 0.414012 0.657265 O\n0.691285 0.585988 0.342735 O\n0.908493 0.030440 0.776157 O\n0.091507 0.969560 0.223843 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ca",
"Co",
"As",
"O"
],
"chemical_system": "As-Ca-Co-O",
"density": 3.615343430541676,
"density_atomic": 0.07274724972003671,
"volume": 206.19336205460098,
"volume_molar": 8.278169667136332,
"formula_full": "Ca2 Co1 As2 O10",
"formula_reduced": "Ca2Co(AsO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -98.16995792,
"energy_per_atom": -6.544663861333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.66195792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2611695,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.183000Z",
"spacegroup": 2
},
{
"id": "mp-1203195",
"created_at": "2022-09-04T14:47:59.741748Z",
"structure_string": "Mg2 Cd1 H24 Br6 O12\n1.0\n6.933360 -5.240031 0.000000\n6.933360 5.240031 0.000000\n2.973098 0.000000 8.166400\nMg Cd H Br O\n2 1 24 6 12\ndirect\n0.321838 0.321838 0.321838 Mg\n0.678162 0.678162 0.678162 Mg\n0.000000 0.000000 0.000000 Cd\n0.060556 0.179327 0.391052 H\n0.179327 0.391052 0.060556 H\n0.391052 0.060556 0.179327 H\n0.939444 0.820673 0.608948 H\n0.820673 0.608948 0.939444 H\n0.608948 0.939444 0.820673 H\n0.152439 0.093201 0.535588 H\n0.093201 0.535589 0.152439 H\n0.535589 0.152439 0.093201 H\n0.847561 0.906799 0.464411 H\n0.906799 0.464412 0.847561 H\n0.464412 0.847561 0.906799 H\n0.623583 0.402300 0.203854 H\n0.402300 0.203854 0.623583 H\n0.203854 0.623583 0.402300 H\n0.376417 0.597700 0.796146 H\n0.597700 0.796146 0.376417 H\n0.796146 0.376417 0.597700 H\n0.488739 0.562885 0.155916 H\n0.562885 0.155916 0.488739 H\n0.155916 0.488739 0.562885 H\n0.511261 0.437115 0.844084 H\n0.437115 0.844084 0.511261 H\n0.844084 0.511261 0.437115 H\n0.847251 0.153095 0.273946 Br\n0.153095 0.273946 0.847251 Br\n0.273946 0.847251 0.153095 Br\n0.152749 0.846905 0.726054 Br\n0.846905 0.726054 0.152749 Br\n0.726054 0.152749 0.846905 Br\n0.143468 0.188984 0.443551 O\n0.188984 0.443551 0.143468 O\n0.443551 0.143468 0.188984 O\n0.856532 0.811016 0.556449 O\n0.811016 0.556449 0.856532 O\n0.556449 0.856532 0.811016 O\n0.508118 0.444709 0.199695 O\n0.444709 0.199695 0.508118 O\n0.199695 0.508118 0.444709 O\n0.491882 0.555291 0.800305 O\n0.555291 0.800305 0.491882 O\n0.800305 0.491882 0.555291 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
"Mg",
"Cd",
"H",
"Br",
"O"
],
"chemical_system": "Br-Cd-H-Mg-O",
"density": 2.397194622737026,
"density_atomic": 0.0758357983093374,
"volume": 593.3873052465685,
"volume_molar": 7.941026394204272,
"formula_full": "Mg2 Cd1 H24 Br6 O12",
"formula_reduced": "Mg2CdH24(BrO2)6",
"formula_anonymous": "AB2C6D12E24",
"energy": -216.50640863000004,
"energy_per_atom": -4.811253525111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.05840863,
"band_gap": 3.3871,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012797,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.830000Z",
"spacegroup": 148
}
]
}