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{
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{
"id": "mp-1209858",
"created_at": "2022-09-04T14:42:17.198037Z",
"structure_string": "Pr12 Ir4 Br12\n1.0\n-6.104885 6.104885 6.104885\n6.104885 -6.104885 6.104885\n6.104885 6.104885 -6.104885\nPr Ir Br\n12 4 12\ndirect\n0.467456 0.483728 0.233728 Pr\n0.750000 0.233728 0.266272 Pr\n0.750000 0.016272 0.483728 Pr\n0.233728 0.467456 0.483728 Pr\n0.266272 0.750000 0.233728 Pr\n0.032544 0.266272 0.016272 Pr\n0.016272 0.032544 0.266272 Pr\n0.483728 0.750000 0.016272 Pr\n0.483728 0.233728 0.467456 Pr\n0.016272 0.483728 0.750000 Pr\n0.266272 0.016272 0.032544 Pr\n0.233728 0.266272 0.750000 Pr\n0.250000 0.250000 0.250000 Ir\n0.500000 0.000000 0.250000 Ir\n0.000000 0.250000 0.500000 Ir\n0.250000 0.500000 0.000000 Ir\n0.250000 0.755125 0.744875 Br\n0.510251 0.505125 0.755125 Br\n0.989749 0.744875 0.994875 Br\n0.744875 0.250000 0.755125 Br\n0.994875 0.989749 0.744875 Br\n0.250000 0.994875 0.505125 Br\n0.755125 0.510251 0.505125 Br\n0.505125 0.250000 0.994875 Br\n0.755125 0.744875 0.250000 Br\n0.744875 0.994875 0.989749 Br\n0.994875 0.505125 0.250000 Br\n0.505125 0.755125 0.510251 Br\n",
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{
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"structure_string": "V6 Si6 O20\n1.0\n4.822496 0.000000 0.000000\n-2.397393 7.614539 0.000000\n-0.079295 -0.189000 10.648754\nV Si O\n6 6 20\ndirect\n0.600178 0.694836 0.725152 V\n0.917408 0.307395 0.776188 V\n0.000000 0.500000 0.500000 V\n0.082592 0.692605 0.223812 V\n0.500000 0.500000 0.000000 V\n0.399822 0.305164 0.274848 V\n0.535093 0.695796 0.408598 Si\n0.152750 0.697953 0.911746 Si\n0.808542 0.000059 0.252022 Si\n0.847250 0.302047 0.088254 Si\n0.464907 0.304204 0.591402 Si\n0.191458 0.999941 0.747978 Si\n0.508592 0.864044 0.322360 O\n0.389475 0.678834 0.547145 O\n0.274986 0.534440 0.333923 O\n0.065962 0.130005 0.836585 O\n0.192762 0.324985 0.095920 O\n0.141199 0.325267 0.602879 O\n0.044856 0.121335 0.344282 O\n0.234381 0.528501 0.837803 O\n0.290443 0.681778 0.050677 O\n0.342960 0.872113 0.833663 O\n0.657040 0.127887 0.166337 O\n0.709557 0.318222 0.949323 O\n0.765619 0.471499 0.162197 O\n0.955144 0.878665 0.655718 O\n0.858801 0.674733 0.397121 O\n0.807238 0.675015 0.904080 O\n0.934038 0.869995 0.163415 O\n0.725014 0.465560 0.666077 O\n0.610525 0.321166 0.452855 O\n0.491408 0.135956 0.677640 O\n",
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"formula_full": "V6 Si6 O20",
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{
"id": "mp-1186314",
"created_at": "2022-09-04T14:42:17.038064Z",
"structure_string": "Nd2 Hg6\n1.0\n3.392861 -5.876608 0.000000\n3.392861 5.876608 0.000000\n0.000000 0.000000 5.108232\nNd Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Nd\n0.666667 0.333333 0.250000 Nd\n0.835913 0.164087 0.750000 Hg\n0.328173 0.164087 0.750000 Hg\n0.835913 0.671827 0.750000 Hg\n0.164087 0.835913 0.250000 Hg\n0.671827 0.835913 0.250000 Hg\n0.164087 0.328173 0.250000 Hg\n",
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"formula_full": "Nd2 Hg6",
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{
"id": "mp-1094171",
"created_at": "2022-09-04T14:42:17.108061Z",
"structure_string": "La3 Mg1\n1.0\n-2.520611 2.520611 5.255662\n2.520611 -2.520611 5.255662\n2.520611 2.520611 -5.255662\nLa Mg\n3 1\ndirect\n0.500000 0.500000 0.000000 La\n0.250000 0.750000 0.500000 La\n0.750000 0.250000 0.500000 La\n0.000000 0.000000 0.000000 Mg\n",
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{
"id": "mp-1189448",
"created_at": "2022-09-04T14:42:17.122965Z",
"structure_string": "Zr10 Ga2 Pb6\n1.0\n4.419274 -7.654407 0.000000\n4.419274 7.654407 0.000000\n0.000000 0.000000 5.995491\nZr Ga Pb\n10 2 6\ndirect\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.737732 0.737732 0.750000 Zr\n0.262268 0.000000 0.750000 Zr\n0.000000 0.262268 0.750000 Zr\n0.262268 0.262268 0.250000 Zr\n0.737732 0.000000 0.250000 Zr\n0.000000 0.737732 0.250000 Zr\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.387436 0.387436 0.750000 Pb\n0.612564 0.000000 0.750000 Pb\n0.000000 0.612564 0.750000 Pb\n0.612564 0.612564 0.250000 Pb\n0.387436 0.000000 0.250000 Pb\n0.000000 0.387436 0.250000 Pb\n",
"nsites": 18,
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"density": 9.394917764845943,
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"volume": 405.6180109050582,
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"formula_full": "Zr10 Ga2 Pb6",
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{
"id": "mp-677192",
"created_at": "2022-09-04T14:42:17.124624Z",
"structure_string": "K4 P1 H5 S3 O16\n1.0\n7.387365 0.000000 0.000000\n0.593983 7.594912 0.000000\n0.286137 2.501167 7.218250\nK P H S O\n4 1 5 3 16\ndirect\n0.161909 0.186634 0.336222 K\n0.465423 0.256631 0.776582 K\n0.537260 0.743056 0.223697 K\n0.838414 0.809316 0.663803 K\n0.959860 0.277096 0.809308 P\n0.009977 0.473486 0.524568 H\n0.120878 0.054952 0.044625 H\n0.250847 0.580929 0.966087 H\n0.750028 0.420556 0.030679 H\n0.868696 0.989409 0.915644 H\n0.035547 0.723540 0.197861 S\n0.373242 0.779784 0.723132 S\n0.627028 0.221287 0.275615 S\n0.059278 0.346558 0.615760 O\n0.115951 0.194455 0.952435 O\n0.155042 0.569128 0.169007 O\n0.149309 0.881501 0.189654 O\n0.205691 0.896815 0.659572 O\n0.313675 0.577411 0.846761 O\n0.519113 0.149698 0.158212 O\n0.482302 0.737721 0.576410 O\n0.517324 0.262710 0.423372 O\n0.480609 0.849350 0.842289 O\n0.685295 0.421838 0.152191 O\n0.794156 0.103893 0.340257 O\n0.844379 0.111573 0.807020 O\n0.840788 0.432037 0.844300 O\n0.894084 0.792099 0.051554 O\n0.943896 0.656537 0.383383 O\n",
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"formula_full": "K4 P1 H5 S3 O16",
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{
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{
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"structure_string": "Li6 Si4 Ni4 O16\n1.0\n5.021067 0.000000 0.000000\n0.000000 6.404060 0.000000\n0.000000 0.261337 10.752826\nLi Si Ni O\n6 4 4 16\ndirect\n0.950564 0.130640 0.093587 Li\n0.953176 0.383581 0.326425 Li\n0.444271 0.628174 0.408530 Li\n0.049436 0.130640 0.593587 Li\n0.046824 0.383581 0.826425 Li\n0.555729 0.628174 0.908530 Li\n0.436663 0.382452 0.157935 Si\n0.942404 0.881157 0.338482 Si\n0.563337 0.382452 0.657935 Si\n0.057596 0.881157 0.838482 Si\n0.946368 0.650050 0.089282 Ni\n0.449280 0.131211 0.414591 Ni\n0.053632 0.650050 0.589282 Ni\n0.550720 0.131211 0.914591 Ni\n0.549752 0.177883 0.082341 O\n0.559953 0.588905 0.090665 O\n0.109554 0.385098 0.157175 O\n0.010420 0.887618 0.192162 O\n0.540383 0.360404 0.307172 O\n0.615866 0.895511 0.364796 O\n0.068853 0.092213 0.405729 O\n0.042758 0.658616 0.403164 O\n0.450248 0.177883 0.582341 O\n0.440047 0.588905 0.590665 O\n0.890446 0.385098 0.657175 O\n0.989580 0.887618 0.692162 O\n0.459617 0.360404 0.807172 O\n0.384134 0.895511 0.864796 O\n0.931147 0.092213 0.905729 O\n0.957242 0.658616 0.903164 O\n",
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{
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{
"id": "mp-1120821",
"created_at": "2022-09-04T14:42:20.384730Z",
"structure_string": "V8 Bi6\n1.0\n2.121131 6.904104 0.000000\n-2.121131 6.904104 0.000000\n0.000000 3.603645 9.995415\nV Bi\n8 6\ndirect\n0.439979 0.439979 0.646379 V\n0.560021 0.560021 0.353621 V\n0.209129 0.209129 0.847497 V\n0.790871 0.790871 0.152503 V\n0.636717 0.636717 0.523806 V\n0.363283 0.363283 0.476194 V\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.785951 0.785951 0.664609 Bi\n0.214049 0.214049 0.335391 Bi\n0.370839 0.370839 0.958738 Bi\n0.629161 0.629161 0.041262 Bi\n0.056794 0.056794 0.725082 Bi\n0.943206 0.943206 0.274918 Bi\n",
"nsites": 14,
"nelements": 2,
"elements": [
"V",
"Bi"
],
"chemical_system": "Bi-V",
"density": 9.423699432070809,
"density_atomic": 0.04782141184719724,
"volume": 292.75589028475173,
"volume_molar": 12.592979854384938,
"formula_full": "V8 Bi6",
"formula_reduced": "V4Bi3",
"formula_anonymous": "A3B4",
"energy": -92.39331146,
"energy_per_atom": -6.599522247142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.39331146,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.1267725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.335000Z",
"spacegroup": 12
},
{
"id": "mp-30066",
"created_at": "2022-09-04T14:42:21.502316Z",
"structure_string": "Sb7 Pd20\n1.0\n5.079786 -5.963255 0.000000\n5.079786 5.963255 0.000000\n-1.920588 0.000000 7.594470\nSb Pd\n7 20\ndirect\n0.000000 0.000000 0.000000 Sb\n0.454843 0.877295 0.725069 Sb\n0.877295 0.725069 0.454843 Sb\n0.725069 0.454843 0.877295 Sb\n0.545157 0.122705 0.274931 Sb\n0.122705 0.274931 0.545157 Sb\n0.274931 0.545157 0.122705 Sb\n0.377046 0.377046 0.377046 Pd\n0.622954 0.622954 0.622954 Pd\n0.000892 0.339496 0.224812 Pd\n0.339496 0.224812 0.000892 Pd\n0.224812 0.000891 0.339496 Pd\n0.999108 0.660504 0.775188 Pd\n0.660504 0.775188 0.999109 Pd\n0.775188 0.999109 0.660504 Pd\n0.688622 0.144424 0.988133 Pd\n0.144424 0.988133 0.688622 Pd\n0.988133 0.688622 0.144424 Pd\n0.311378 0.855576 0.011867 Pd\n0.855576 0.011867 0.311378 Pd\n0.011867 0.311378 0.855576 Pd\n0.207275 0.664028 0.476920 Pd\n0.664028 0.476920 0.207275 Pd\n0.476920 0.207275 0.664028 Pd\n0.792725 0.335972 0.523080 Pd\n0.335972 0.523080 0.792725 Pd\n0.523080 0.792725 0.335972 Pd\n",
"nsites": 27,
"nelements": 2,
"elements": [
"Sb",
"Pd"
],
"chemical_system": "Pd-Sb",
"density": 10.7575658879081,
"density_atomic": 0.05868235033573462,
"volume": 460.1042706286825,
"volume_molar": 10.262269192603924,
"formula_full": "Sb7 Pd20",
"formula_reduced": "Sb7Pd20",
"formula_anonymous": "A7B20",
"energy": -144.4711435,
"energy_per_atom": -5.350783092592593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.4711435,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039925,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.217000Z",
"spacegroup": 148
}
]
}