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{
"id": "mp-1120",
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"structure_string": "Mo6 Ir2\n1.0\n5.002782 0.000000 0.000000\n0.000000 5.002782 0.000000\n0.000000 0.000000 5.002782\nMo Ir\n6 2\ndirect\n0.500000 0.250000 0.000000 Mo\n0.500000 0.750000 0.000000 Mo\n0.250000 0.000000 0.500000 Mo\n0.750000 0.000000 0.500000 Mo\n0.000000 0.500000 0.250000 Mo\n0.000000 0.500000 0.750000 Mo\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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{
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"structure_string": "K6 Cd32\n1.0\n9.492957 0.000000 0.000000\n0.000000 9.492957 0.000000\n0.000000 0.000000 11.572590\nK Cd\n6 32\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.162167 K\n0.500000 0.500000 0.837833 K\n0.000000 0.000000 0.337833 K\n0.000000 0.000000 0.662167 K\n0.155258 0.359825 0.687371 Cd\n0.844742 0.640175 0.687371 Cd\n0.844742 0.359825 0.312629 Cd\n0.155258 0.640175 0.312629 Cd\n0.344742 0.140175 0.812629 Cd\n0.655258 0.859825 0.812629 Cd\n0.655258 0.140175 0.187371 Cd\n0.344742 0.859825 0.187371 Cd\n0.359825 0.155258 0.312629 Cd\n0.640175 0.844742 0.312629 Cd\n0.359825 0.844742 0.687371 Cd\n0.640175 0.155258 0.687371 Cd\n0.140175 0.344742 0.187371 Cd\n0.859825 0.655258 0.187371 Cd\n0.140175 0.655258 0.812629 Cd\n0.859825 0.344742 0.812629 Cd\n0.648730 0.855025 0.562594 Cd\n0.351270 0.144975 0.562594 Cd\n0.351270 0.855025 0.437406 Cd\n0.648730 0.144975 0.437406 Cd\n0.851270 0.644975 0.937406 Cd\n0.148730 0.355025 0.937406 Cd\n0.148730 0.644975 0.062594 Cd\n0.851270 0.355025 0.062594 Cd\n0.855025 0.648730 0.437406 Cd\n0.144975 0.351270 0.437406 Cd\n0.855025 0.351270 0.562594 Cd\n0.144975 0.648730 0.562594 Cd\n0.644975 0.851270 0.062594 Cd\n0.355025 0.148730 0.062594 Cd\n0.644975 0.148730 0.937406 Cd\n0.355025 0.851270 0.937406 Cd\n",
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{
"id": "mp-1067235",
"created_at": "2022-09-04T14:41:48.383296Z",
"structure_string": "Ba2 Si2\n1.0\n-0.003939 0.041963 4.198070\n5.029014 -0.014329 0.007161\n-2.497305 6.078305 0.034511\nBa Si\n2 2\ndirect\n0.740762 0.637204 0.274436 Ba\n0.259235 0.362791 0.725552 Ba\n0.752675 0.943375 0.886975 Si\n0.247328 0.056630 0.113038 Si\n",
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{
"id": "mp-1188953",
"created_at": "2022-09-04T14:41:52.684631Z",
"structure_string": "Zr10 Pt6\n1.0\n0.000000 0.000000 -5.437190\n-4.146586 -7.182097 0.000000\n-4.134112 7.174895 0.000000\nZr Pt\n10 6\ndirect\n0.500000 0.333345 0.666739 Zr\n0.500000 0.666606 0.333261 Zr\n0.000000 0.666655 0.333261 Zr\n0.000000 0.333394 0.666739 Zr\n0.750008 0.245161 0.000000 Zr\n0.749996 0.754670 0.754808 Zr\n0.749996 0.999861 0.245192 Zr\n0.250008 0.754839 0.000000 Zr\n0.249996 0.245330 0.245192 Zr\n0.249996 0.000139 0.754808 Zr\n0.749989 0.607193 0.000000 Pt\n0.750005 0.393197 0.392966 Pt\n0.750005 0.000231 0.607034 Pt\n0.249989 0.392807 0.000000 Pt\n0.250005 0.606803 0.607034 Pt\n0.250005 0.999769 0.392966 Pt\n",
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{
"id": "mp-697179",
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"structure_string": "Zr2 H2\n1.0\n3.246615 0.000000 0.000000\n0.000000 3.246615 0.000000\n0.000000 0.000000 5.012715\nZr H\n2 2\ndirect\n0.500000 0.000000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.250000 H\n0.000000 0.000000 0.750000 H\n",
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{
"id": "mp-1189874",
"created_at": "2022-09-04T14:41:56.322025Z",
"structure_string": "Sm10 Sn6\n1.0\n4.591313 -7.952387 0.000000\n4.591313 7.952387 0.000000\n0.000000 0.000000 6.746131\nSm Sn\n10 6\ndirect\n0.666667 0.333333 0.000000 Sm\n0.333333 0.666667 0.000000 Sm\n0.333333 0.666667 0.500000 Sm\n0.666667 0.333333 0.500000 Sm\n0.759344 0.759344 0.750000 Sm\n0.240656 0.000000 0.750000 Sm\n0.000000 0.240656 0.750000 Sm\n0.240656 0.240656 0.250000 Sm\n0.759344 0.000000 0.250000 Sm\n0.000000 0.759344 0.250000 Sm\n0.394320 0.394320 0.750000 Sn\n0.605680 0.000000 0.750000 Sn\n0.000000 0.605680 0.750000 Sn\n0.605680 0.605680 0.250000 Sn\n0.394320 0.000000 0.250000 Sn\n0.000000 0.394320 0.250000 Sn\n",
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{
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"created_at": "2022-09-04T14:41:48.209556Z",
"structure_string": "Re4 P12\n1.0\n3.148601 0.000000 0.000000\n0.000000 5.160811 0.000000\n0.000000 0.000000 15.469809\nRe P\n4 12\ndirect\n0.250000 0.350127 0.650520 Re\n0.250000 0.149873 0.150520 Re\n0.750000 0.649873 0.349480 Re\n0.750000 0.850127 0.849480 Re\n0.250000 0.146352 0.513001 P\n0.250000 0.353648 0.013001 P\n0.750000 0.853648 0.486999 P\n0.750000 0.646352 0.986999 P\n0.250000 0.179314 0.881810 P\n0.250000 0.320686 0.381810 P\n0.750000 0.820686 0.118190 P\n0.750000 0.679314 0.618190 P\n0.250000 0.522839 0.792737 P\n0.250000 0.977161 0.292737 P\n0.750000 0.477161 0.207263 P\n0.750000 0.022839 0.707263 P\n",
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{
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"structure_string": "Ti10 Ga8\n1.0\n3.939796 -6.823927 0.000000\n3.939796 6.823927 0.000000\n0.000000 0.000000 5.417127\nTi Ga\n10 8\ndirect\n0.333333 0.666667 0.000000 Ti\n0.666667 0.333333 0.500000 Ti\n0.666667 0.333333 0.000000 Ti\n0.333333 0.666667 0.500000 Ti\n0.287110 0.000000 0.250000 Ti\n0.287110 0.287110 0.750000 Ti\n0.000000 0.712890 0.750000 Ti\n0.000000 0.287110 0.250000 Ti\n0.712890 0.712890 0.250000 Ti\n0.712890 0.000000 0.750000 Ti\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.623150 0.000000 0.250000 Ga\n0.623150 0.623150 0.750000 Ga\n0.000000 0.376850 0.750000 Ga\n0.000000 0.623150 0.250000 Ga\n0.376850 0.376850 0.250000 Ga\n0.376850 0.000000 0.750000 Ga\n",
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{
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{
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"structure_string": "Te8 I32\n1.0\n-8.883476 8.883476 6.205328\n8.883476 -8.883476 6.205328\n8.883476 8.883476 -6.205328\nTe I\n8 32\ndirect\n0.358615 0.496181 0.137567 Te\n0.503819 0.641385 0.862433 Te\n0.746181 0.108615 0.637567 Te\n0.358615 0.221048 0.862433 Te\n0.778952 0.641385 0.137567 Te\n0.891385 0.253819 0.362433 Te\n0.891385 0.528952 0.637567 Te\n0.471048 0.108615 0.362433 Te\n0.763148 0.137052 0.139841 I\n0.990601 0.865960 0.124641 I\n0.486852 0.126693 0.873904 I\n0.115960 0.491318 0.375359 I\n0.387052 0.747212 0.873904 I\n0.376693 0.236852 0.373904 I\n0.255671 0.377504 0.878167 I\n0.134040 0.009399 0.875359 I\n0.508682 0.884040 0.624641 I\n0.387052 0.513148 0.639841 I\n0.115960 0.740601 0.624641 I\n0.376693 0.002788 0.139841 I\n0.622496 0.500663 0.878167 I\n0.750663 0.372496 0.378167 I\n0.997212 0.623307 0.860159 I\n0.252788 0.126693 0.639841 I\n0.134040 0.258682 0.124641 I\n0.252788 0.612948 0.126096 I\n0.486852 0.612948 0.360159 I\n0.873307 0.513148 0.126096 I\n0.862948 0.002788 0.626096 I\n0.627504 0.249337 0.621833 I\n0.499337 0.377504 0.121833 I\n0.862948 0.236852 0.860159 I\n0.622496 0.744329 0.121833 I\n0.873307 0.747212 0.360159 I\n0.627504 0.005671 0.378167 I\n0.763148 0.623307 0.626096 I\n0.994329 0.372496 0.621833 I\n0.741318 0.865960 0.875359 I\n0.997212 0.137052 0.373904 I\n0.259399 0.884040 0.375359 I\n",
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{
"id": "mp-1016277",
"created_at": "2022-09-04T14:41:36.390667Z",
"structure_string": "Y1 Mg7\n1.0\n3.307578 -5.728894 0.000000\n3.307578 5.728894 0.000000\n0.000000 0.000000 5.176451\nY Mg\n1 7\ndirect\n0.333333 0.666667 0.500000 Y\n0.830934 0.661869 0.500000 Mg\n0.338131 0.169066 0.500000 Mg\n0.830934 0.169066 0.500000 Mg\n0.502012 0.497988 0.000000 Mg\n0.995977 0.497988 0.000000 Mg\n0.502012 0.004023 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 2.192675528262471,
"density_atomic": 0.0407799794565751,
"volume": 196.17469421530404,
"volume_molar": 14.767395276431484,
"formula_full": "Y1 Mg7",
"formula_reduced": "YMg7",
"formula_anonymous": "AB7",
"energy": -17.6926845,
"energy_per_atom": -2.2115855625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.6926845,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.250000Z",
"spacegroup": 187
},
{
"id": "mp-1226960",
"created_at": "2022-09-04T14:41:52.068029Z",
"structure_string": "Ce3 Er3\n1.0\n16.762530 -1.772794 0.000000\n16.762530 1.772794 0.000000\n16.575040 0.000000 3.064840\nCe Er\n3 3\ndirect\n0.999674 0.999674 0.999674 Ce\n0.500102 0.500102 0.500102 Ce\n0.611877 0.611877 0.611877 Ce\n0.111187 0.111187 0.111187 Er\n0.888597 0.888597 0.888597 Er\n0.388562 0.388562 0.388562 Er\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ce",
"Er"
],
"chemical_system": "Ce-Er",
"density": 8.406268353087924,
"density_atomic": 0.03293939409914492,
"volume": 182.15271300803178,
"volume_molar": 18.28248795917084,
"formula_full": "Ce3 Er3",
"formula_reduced": "CeEr",
"formula_anonymous": "AB",
"energy": -31.13265192,
"energy_per_atom": -5.18877532,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.13265192,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1913529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.294000Z",
"spacegroup": 160
}
]
}