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{
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{
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{
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{
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"structure_string": "Mg8 Si6\n1.0\n6.108275 0.000000 0.000000\n-1.302636 6.543166 0.000000\n-1.373599 -2.394693 7.037045\nMg Si\n8 6\ndirect\n0.236905 0.671626 0.757327 Mg\n0.770545 0.734837 0.824431 Mg\n0.405512 0.680548 0.384566 Mg\n0.626898 0.043024 0.151220 Mg\n0.430764 0.376712 0.945171 Mg\n0.923224 0.352445 0.966081 Mg\n0.500705 0.287236 0.530700 Mg\n0.000637 0.019847 0.600862 Mg\n0.789584 0.692253 0.192261 Si\n0.844381 0.581844 0.471935 Si\n0.153775 0.798349 0.113286 Si\n0.551039 0.020116 0.736135 Si\n0.044759 0.307719 0.415728 Si\n0.221361 0.183493 0.160459 Si\n",
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{
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"structure_string": "La12 Si6 O30\n1.0\n5.927450 5.810760 0.000000\n-5.927450 5.810760 0.000000\n0.000000 1.724376 11.667012\nLa Si O\n12 6 30\ndirect\n0.714026 0.001775 0.931350 La\n0.001775 0.714026 0.431350 La\n0.360321 0.020357 0.744913 La\n0.020357 0.360321 0.244913 La\n0.385353 0.663116 0.570311 La\n0.336884 0.614647 0.929689 La\n0.663116 0.385353 0.070311 La\n0.614647 0.336884 0.429689 La\n0.979643 0.639679 0.755087 La\n0.639679 0.979643 0.255087 La\n0.998225 0.285974 0.568650 La\n0.285974 0.998225 0.068650 La\n0.731283 0.927942 0.551494 Si\n0.927942 0.731283 0.051494 Si\n0.632290 0.367710 0.750000 Si\n0.367710 0.632290 0.250000 Si\n0.072058 0.268717 0.948506 Si\n0.268717 0.072058 0.448506 Si\n0.875164 0.835327 0.617881 O\n0.835327 0.875164 0.117881 O\n0.851178 0.744549 0.925209 O\n0.744549 0.851178 0.425209 O\n0.550177 0.882763 0.618382 O\n0.448430 0.884486 0.923178 O\n0.882763 0.550177 0.118382 O\n0.884486 0.448430 0.423178 O\n0.830172 0.401167 0.718116 O\n0.401167 0.830172 0.218116 O\n0.874510 0.235778 0.969108 O\n0.567526 0.457932 0.865409 O\n0.235778 0.874510 0.469108 O\n0.257253 0.742747 0.750000 O\n0.457932 0.567526 0.365409 O\n0.542068 0.432474 0.634591 O\n0.742747 0.257253 0.250000 O\n0.764222 0.125490 0.530892 O\n0.432474 0.542068 0.134591 O\n0.125490 0.764222 0.030892 O\n0.598833 0.169828 0.781884 O\n0.169828 0.598833 0.281884 O\n0.115514 0.551570 0.576822 O\n0.117237 0.449823 0.881618 O\n0.551570 0.115514 0.076822 O\n0.449823 0.117237 0.381618 O\n0.255451 0.148822 0.574791 O\n0.148822 0.255451 0.074791 O\n0.164673 0.124836 0.882119 O\n0.124836 0.164673 0.382119 O\n",
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{
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"structure_string": "Dy4 Lu4 O12\n1.0\n5.612510 0.000000 0.000000\n0.000000 5.876143 0.000000\n0.000000 0.000000 8.233750\nDy Lu O\n4 4 12\ndirect\n0.986952 0.053138 0.250000 Dy\n0.486952 0.446862 0.750000 Dy\n0.513048 0.553138 0.250000 Dy\n0.013048 0.946862 0.750000 Dy\n0.500000 0.000000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.000000 0.500000 0.500000 Lu\n0.639294 0.071400 0.750000 O\n0.179952 0.183686 0.572288 O\n0.179952 0.183686 0.927712 O\n0.679952 0.316314 0.427712 O\n0.679952 0.316314 0.072288 O\n0.139294 0.428600 0.250000 O\n0.860706 0.571400 0.750000 O\n0.320048 0.683686 0.572288 O\n0.320048 0.683686 0.927712 O\n0.820048 0.816314 0.072288 O\n0.820048 0.816314 0.427712 O\n0.360706 0.928600 0.250000 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:40:26.937602Z",
"structure_string": "Sm4 U2 O11\n1.0\n2.746882 6.210908 0.000000\n-2.746882 6.210908 0.000000\n0.000000 2.298776 7.243968\nSm U O\n4 2 11\ndirect\n0.960582 0.680609 0.587296 Sm\n0.689607 0.312083 0.761406 Sm\n0.687917 0.310393 0.238594 Sm\n0.319391 0.039418 0.412704 Sm\n0.019855 0.659852 0.074371 U\n0.340148 0.980145 0.925629 U\n0.915909 0.084091 0.500000 O\n0.765647 0.891403 0.302667 O\n0.718750 0.916886 0.858638 O\n0.945447 0.054553 0.000000 O\n0.242239 0.462535 0.824871 O\n0.410538 0.589462 0.000000 O\n0.574831 0.736709 0.660650 O\n0.537465 0.757761 0.175129 O\n0.263291 0.425169 0.339350 O\n0.108597 0.234353 0.697333 O\n0.083114 0.281250 0.141362 O\n",
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"nelements": 3,
"elements": [
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"U",
"O"
],
"chemical_system": "O-Sm-U",
"density": 8.421099042550404,
"density_atomic": 0.06877764526314806,
"volume": 247.17333568133682,
"volume_molar": 8.75595658583377,
"formula_full": "Sm4 U2 O11",
"formula_reduced": "Sm4U2O11",
"formula_anonymous": "A2B4C11",
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"energy_uncorrected": -153.58384625,
"band_gap": 0.0653999999999994,
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"updated_at": "2021-11-28T01:34:55.691000Z",
"spacegroup": 5
},
{
"id": "mp-22973",
"created_at": "2022-09-04T14:40:26.937112Z",
"structure_string": "Na2 Mn2 Bi2\n1.0\n4.524870 0.000000 0.000000\n0.000000 4.524870 0.000000\n0.000000 0.000000 7.785425\nNa Mn Bi\n2 2 2\ndirect\n0.000000 0.500000 0.651517 Na\n0.500000 0.000000 0.348483 Na\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.225452 Bi\n0.500000 0.000000 0.774548 Bi\n",
"nsites": 6,
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"elements": [
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"Mn",
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],
"chemical_system": "Bi-Mn-Na",
"density": 5.977609458832962,
"density_atomic": 0.03764061514116331,
"volume": 159.4022833446862,
"volume_molar": 15.999049796118399,
"formula_full": "Na2 Mn2 Bi2",
"formula_reduced": "NaMnBi",
"formula_anonymous": "ABC",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:00.253000Z",
"spacegroup": 129
},
{
"id": "mp-557044",
"created_at": "2022-09-04T14:40:26.936650Z",
"structure_string": "Yb2 Cl6 O24\n1.0\n8.613356 -4.199418 0.000000\n8.613356 4.199418 0.000000\n6.565941 0.000000 6.979501\nYb Cl O\n2 6 24\ndirect\n0.940248 0.940248 0.940248 Yb\n0.440248 0.440248 0.440248 Yb\n0.659876 0.032880 0.307858 Cl\n0.307858 0.659876 0.032880 Cl\n0.032880 0.307858 0.659876 Cl\n0.159876 0.807858 0.532880 Cl\n0.532880 0.159876 0.807858 Cl\n0.807858 0.532880 0.159876 Cl\n0.749586 0.422291 0.367204 O\n0.118658 0.799426 0.711939 O\n0.080313 0.163911 0.606471 O\n0.867204 0.922291 0.249586 O\n0.711939 0.118658 0.799426 O\n0.367204 0.749586 0.422291 O\n0.922291 0.249586 0.867204 O\n0.995404 0.426050 0.055585 O\n0.422291 0.367204 0.749586 O\n0.618658 0.211939 0.299426 O\n0.106471 0.663911 0.580313 O\n0.299426 0.618658 0.211939 O\n0.555585 0.926050 0.495404 O\n0.606471 0.080313 0.163911 O\n0.426050 0.055585 0.995404 O\n0.663911 0.580313 0.106471 O\n0.926050 0.495404 0.555585 O\n0.211939 0.299426 0.618658 O\n0.495404 0.555585 0.926050 O\n0.163911 0.606471 0.080313 O\n0.580313 0.106471 0.663911 O\n0.055585 0.995404 0.426050 O\n0.799426 0.711939 0.118658 O\n0.249586 0.867204 0.922291 O\n",
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"elements": [
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],
"chemical_system": "Cl-O-Yb",
"density": 3.1005964418985776,
"density_atomic": 0.06337735436049967,
"volume": 504.91220914617725,
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"formula_full": "Yb2 Cl6 O24",
"formula_reduced": "Yb(ClO4)3",
"formula_anonymous": "AB3C12",
"energy": -159.25899767,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.084000Z",
"spacegroup": 161
}
]
}