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{
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{
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{
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{
"id": "mp-8780",
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"structure_string": "Cr6 N3\n1.0\n2.392307 -4.143597 0.000000\n2.392307 4.143597 0.000000\n0.000000 0.000000 4.409684\nCr N\n6 3\ndirect\n0.000000 0.673724 0.746519 Cr\n0.673724 0.000000 0.746519 Cr\n0.326276 0.326276 0.746519 Cr\n0.673724 0.673724 0.253481 Cr\n0.000000 0.326276 0.253481 Cr\n0.326276 0.000000 0.253481 Cr\n0.000000 0.000000 0.000000 N\n0.666667 0.333333 0.500000 N\n0.333333 0.666667 0.500000 N\n",
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{
"id": "mp-1428",
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"structure_string": "Ni10 Ge6\n1.0\n3.360712 5.409949 0.000000\n-3.360712 5.409949 0.000000\n0.000000 3.268091 5.443580\nNi Ge\n10 6\ndirect\n0.671166 0.183408 0.145190 Ni\n0.816592 0.328834 0.354810 Ni\n0.328834 0.816592 0.854810 Ni\n0.183408 0.671166 0.645190 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.737701 0.913376 0.583983 Ni\n0.086624 0.262299 0.916017 Ni\n0.262299 0.086624 0.416017 Ni\n0.913376 0.737701 0.083983 Ni\n0.895703 0.104297 0.750000 Ge\n0.104297 0.895703 0.250000 Ge\n0.582740 0.714647 0.453334 Ge\n0.285353 0.417260 0.046666 Ge\n0.417260 0.285353 0.546666 Ge\n0.714647 0.582740 0.953334 Ge\n",
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{
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{
"id": "mp-1191108",
"created_at": "2022-09-04T14:40:17.595262Z",
"structure_string": "Sm6 Rh18\n1.0\n2.658886 -4.605326 0.000000\n2.658886 4.605326 0.000000\n0.000000 0.000000 17.640351\nSm Rh\n6 18\ndirect\n0.333333 0.666667 0.957902 Sm\n0.666667 0.333333 0.042098 Sm\n0.666667 0.333333 0.457902 Sm\n0.333333 0.666667 0.542098 Sm\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n0.166931 0.833069 0.373003 Rh\n0.166931 0.333862 0.373003 Rh\n0.666138 0.833069 0.373003 Rh\n0.833069 0.166931 0.626997 Rh\n0.833069 0.666138 0.626997 Rh\n0.333862 0.166931 0.626997 Rh\n0.833069 0.166931 0.873003 Rh\n0.833069 0.666138 0.873003 Rh\n0.333862 0.166931 0.873003 Rh\n0.166931 0.833069 0.126997 Rh\n0.166931 0.333862 0.126997 Rh\n0.666138 0.833069 0.126997 Rh\n0.333333 0.666667 0.250000 Rh\n0.666667 0.333333 0.750000 Rh\n0.000000 0.000000 0.250000 Rh\n0.000000 0.000000 0.750000 Rh\n0.000000 0.000000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n",
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{
"id": "mp-556469",
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"structure_string": "Si16 O32\n1.0\n5.126722 0.000000 0.000000\n-2.415177 12.719626 0.000000\n-0.120613 -3.546568 14.543924\nSi O\n16 32\ndirect\n0.887555 0.898220 0.357028 Si\n0.695138 0.277359 0.422282 Si\n0.678071 0.443607 0.305424 Si\n0.668430 0.387635 0.905872 Si\n0.331570 0.612365 0.094128 Si\n0.232266 0.526141 0.890776 Si\n0.112445 0.101780 0.642972 Si\n0.767734 0.473859 0.109224 Si\n0.665550 0.220914 0.728964 Si\n0.304862 0.722641 0.577718 Si\n0.864406 0.857225 0.561618 Si\n0.753537 0.416004 0.626022 Si\n0.135594 0.142775 0.438382 Si\n0.246463 0.583996 0.373978 Si\n0.334450 0.779086 0.271036 Si\n0.321929 0.556393 0.694576 Si\n0.083528 0.527195 0.119964 O\n0.349824 0.732423 0.160611 O\n0.592524 0.512628 0.663585 O\n0.337009 0.682002 0.323183 O\n0.690233 0.417593 0.193958 O\n0.929762 0.536706 0.354418 O\n0.676644 0.330578 0.334908 O\n0.650176 0.267577 0.839389 O\n0.970941 0.232272 0.420045 O\n0.407476 0.487372 0.336415 O\n0.070238 0.463294 0.645582 O\n0.937129 0.173717 0.712371 O\n0.702480 0.381251 0.012903 O\n0.986490 0.974270 0.628712 O\n0.297520 0.618749 0.987097 O\n0.395660 0.429564 0.890074 O\n0.690489 0.370704 0.515922 O\n0.013510 0.025730 0.371288 O\n0.116448 0.136382 0.545293 O\n0.323356 0.669422 0.665092 O\n0.554753 0.822696 0.583811 O\n0.445247 0.177304 0.416189 O\n0.916472 0.472805 0.880036 O\n0.883552 0.863618 0.454707 O\n0.412475 0.124174 0.688805 O\n0.604340 0.570436 0.109926 O\n0.062871 0.826283 0.287629 O\n0.029059 0.767728 0.579955 O\n0.309511 0.629296 0.484078 O\n0.662991 0.317998 0.676817 O\n0.587525 0.875826 0.311195 O\n0.309767 0.582407 0.806042 O\n",
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{
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"structure_string": "Sr4 Hg12\n1.0\n0.000000 9.931218 0.000000\n0.000000 0.000000 6.867008\n6.790568 0.000000 0.000000\nSr Hg\n4 12\ndirect\n0.250000 0.033095 0.008891 Sr\n0.250000 0.466905 0.508891 Sr\n0.750000 0.966905 0.991109 Sr\n0.750000 0.533095 0.491109 Sr\n0.990164 0.230450 0.732366 Hg\n0.509836 0.269550 0.232366 Hg\n0.490164 0.769550 0.267634 Hg\n0.009836 0.730450 0.767634 Hg\n0.009836 0.769550 0.267634 Hg\n0.490164 0.730450 0.767634 Hg\n0.509836 0.230450 0.732366 Hg\n0.990164 0.269550 0.232366 Hg\n0.250000 0.971576 0.512990 Hg\n0.250000 0.528424 0.012990 Hg\n0.750000 0.028424 0.487010 Hg\n0.750000 0.471576 0.987010 Hg\n",
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{
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"id": "mp-1204272",
"created_at": "2022-09-04T14:40:17.519638Z",
"structure_string": "Y42 Ir28\n1.0\n-5.651246 5.651246 12.639462\n5.651246 -5.651246 12.639462\n5.651246 5.651246 -12.639462\nY Ir\n42 28\ndirect\n0.632191 0.503579 0.279310 Y\n0.224270 0.352882 0.720690 Y\n0.132191 0.852882 0.128612 Y\n0.724270 0.003579 0.871388 Y\n0.352882 0.632191 0.128612 Y\n0.503579 0.224270 0.871388 Y\n0.003579 0.132191 0.279310 Y\n0.852882 0.724270 0.720690 Y\n0.367809 0.496421 0.720690 Y\n0.775730 0.647118 0.279310 Y\n0.867809 0.147118 0.871388 Y\n0.275730 0.996421 0.128612 Y\n0.647118 0.367809 0.871388 Y\n0.496421 0.775730 0.128612 Y\n0.996421 0.867809 0.720690 Y\n0.147118 0.275730 0.279310 Y\n0.385745 0.517057 0.290639 Y\n0.226418 0.095105 0.709361 Y\n0.885745 0.595105 0.868688 Y\n0.726418 0.017057 0.131312 Y\n0.095105 0.385745 0.868688 Y\n0.517057 0.226418 0.131312 Y\n0.017057 0.885745 0.290639 Y\n0.595105 0.726418 0.709361 Y\n0.614255 0.482943 0.709361 Y\n0.773582 0.904895 0.290639 Y\n0.114255 0.404895 0.131312 Y\n0.273582 0.982943 0.868688 Y\n0.904895 0.614255 0.131312 Y\n0.482943 0.773582 0.868688 Y\n0.982943 0.114255 0.709361 Y\n0.404895 0.273582 0.290639 Y\n0.850741 0.350741 0.201481 Y\n0.149259 0.649259 0.798519 Y\n0.350741 0.149259 0.500000 Y\n0.649259 0.850741 0.500000 Y\n0.387473 0.887473 0.500000 Y\n0.887473 0.387473 0.500000 Y\n0.612527 0.112527 0.500000 Y\n0.112527 0.612527 0.500000 Y\n0.250000 0.750000 0.500000 Y\n0.750000 0.250000 0.500000 Y\n0.714342 0.214342 0.141179 Ir\n0.073162 0.573162 0.858821 Ir\n0.214342 0.073162 0.500000 Ir\n0.573162 0.714342 0.500000 Ir\n0.285658 0.785658 0.858821 Ir\n0.926838 0.426838 0.141179 Ir\n0.785658 0.926838 0.500000 Ir\n0.426838 0.285658 0.500000 Ir\n0.465362 0.965362 0.808098 Ir\n0.157264 0.657264 0.191902 Ir\n0.965362 0.157264 0.500000 Ir\n0.657264 0.465362 0.500000 Ir\n0.534638 0.034638 0.191902 Ir\n0.842736 0.342736 0.808098 Ir\n0.034638 0.842736 0.500000 Ir\n0.342736 0.534638 0.500000 Ir\n0.596541 0.096541 0.693083 Ir\n0.403459 0.903459 0.306917 Ir\n0.096541 0.403459 0.500000 Ir\n0.903459 0.596541 0.500000 Ir\n0.365629 0.365629 0.000000 Ir\n0.865629 0.865629 0.000000 Ir\n0.634371 0.634371 0.000000 Ir\n0.134371 0.134371 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n0.250000 0.250000 0.000000 Ir\n0.750000 0.750000 0.000000 Ir\n",
"nsites": 70,
"nelements": 2,
"elements": [
"Y",
"Ir"
],
"chemical_system": "Ir-Y",
"density": 9.375235951684328,
"density_atomic": 0.043353187578810654,
"volume": 1614.6448256601384,
"volume_molar": 13.890883453615736,
"formula_full": "Y42 Ir28",
"formula_reduced": "Y3Ir2",
"formula_anonymous": "A2B3",
"energy": -573.01968482,
"energy_per_atom": -8.185995497428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -573.01968482,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079445,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.809000Z",
"spacegroup": 140
},
{
"id": "mp-32686",
"created_at": "2022-09-04T14:40:21.563487Z",
"structure_string": "Co2 O4\n1.0\n2.817453 0.000038 0.000006\n0.000066 4.941063 -0.005266\n0.000010 -0.005306 4.830897\nCo O\n2 4\ndirect\n0.500000 0.500002 0.999996 Co\n0.000000 0.000000 0.999997 Co\n0.499994 0.167410 0.805655 O\n0.000001 0.667397 0.805638 O\n0.000000 0.332603 0.194364 O\n0.500006 0.832589 0.194352 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 4.490466612939771,
"density_atomic": 0.08921685496028856,
"volume": 67.25186628323391,
"volume_molar": 6.750003418838877,
"formula_full": "Co2 O4",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
"energy": -40.44326533,
"energy_per_atom": -6.740544221666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.41926533,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.186000Z",
"spacegroup": 164
}
]
}