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{
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{
"id": "mp-13033",
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"structure_string": "Mg1 Te1\n1.0\n0.000000 3.256306 3.256306\n3.256306 0.000000 3.256306\n3.256306 3.256306 0.000000\nMg Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.750000 0.750000 0.750000 Te\n",
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{
"id": "mp-1096262",
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"structure_string": "Mg1 Zr2 Tc1\n1.0\n-5.443746 7.377072 10.374499\n5.443746 -7.377072 10.374499\n5.443746 7.377072 -10.374499\nMg Zr Tc\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.293899 0.293898 Zr\n0.000000 0.706102 0.706102 Zr\n0.000000 0.500000 0.500000 Tc\n",
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{
"id": "mp-865449",
"created_at": "2022-09-04T14:43:53.451666Z",
"structure_string": "Tm2 Mg1 Tc1\n1.0\n0.000000 3.517005 3.517005\n3.517005 0.000000 3.517005\n3.517005 3.517005 0.000000\nTm Mg Tc\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Tc\n",
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"spacegroup": 225
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{
"id": "mp-1185636",
"created_at": "2022-09-04T14:44:27.508682Z",
"structure_string": "Mg149 Tc1\n1.0\n13.787630 -7.960296 0.000000\n0.000000 15.920591 -0.000000\n0.000000 -0.000000 15.633215\nMg Tc\n149 1\ndirect\n0.397166 0.000447 -0.000000 Mg\n0.603281 0.000447 -0.000000 Mg\n0.189771 0.001482 -0.000000 Mg\n0.811712 0.001482 -0.000000 Mg\n0.189771 0.188289 -0.000000 Mg\n0.998518 0.188289 -0.000000 Mg\n0.398220 0.199110 -0.000000 Mg\n0.800890 0.199110 -0.000000 Mg\n0.599720 0.199440 -0.000000 Mg\n0.397166 0.396719 -0.000000 Mg\n0.999553 0.396719 -0.000000 Mg\n0.198458 0.396916 -0.000000 Mg\n0.599720 0.400280 -0.000000 Mg\n0.800561 0.400280 -0.000000 Mg\n0.400206 0.599794 -0.000000 Mg\n0.199589 0.599794 -0.000000 Mg\n0.800890 0.601780 -0.000000 Mg\n0.999553 0.602834 -0.000000 Mg\n0.603281 0.602834 -0.000000 Mg\n0.400206 0.800412 -0.000000 Mg\n0.603084 0.801542 -0.000000 Mg\n0.198458 0.801543 -0.000000 Mg\n0.998518 0.810229 -0.000000 Mg\n0.811712 0.810229 -0.000000 Mg\n0.063146 0.126293 0.156780 Mg\n0.873706 0.936853 0.156780 Mg\n0.063146 0.936853 0.156780 Mg\n0.264925 0.331170 0.165550 Mg\n0.066243 0.331170 0.165550 Mg\n0.668830 0.735074 0.165550 Mg\n0.066243 0.735074 0.165550 Mg\n0.264925 0.933756 0.165550 Mg\n0.668830 0.933756 0.165550 Mg\n0.466704 0.533296 0.166013 Mg\n0.066594 0.533296 0.166013 Mg\n0.466704 0.933406 0.166013 Mg\n0.266466 0.532930 0.166328 Mg\n0.266466 0.733534 0.166328 Mg\n0.467070 0.733534 0.166328 Mg\n0.467091 0.133658 0.166763 Mg\n0.666568 0.133659 0.166763 Mg\n0.467091 0.333432 0.166763 Mg\n0.866342 0.333432 0.166763 Mg\n0.666568 0.532909 0.166763 Mg\n0.866342 0.532909 0.166763 Mg\n0.666666 0.333333 0.166689 Mg\n0.268838 0.134419 0.166888 Mg\n0.865581 0.134419 0.166888 Mg\n0.865581 0.731162 0.166888 Mg\n0.000363 0.198991 0.330754 Mg\n0.198628 0.198991 0.330754 Mg\n0.000363 0.801372 0.330754 Mg\n0.801009 0.801372 0.330754 Mg\n0.801009 0.999636 0.330754 Mg\n0.198628 0.999637 0.330754 Mg\n-0.000000 0.000000 0.332303 Mg\n0.399284 0.399449 0.332684 Mg\n0.000167 0.399450 0.332684 Mg\n0.600551 0.600716 0.332684 Mg\n0.000167 0.600716 0.332684 Mg\n0.399284 0.999834 0.332684 Mg\n0.600551 0.999834 0.332684 Mg\n0.200031 0.400061 0.333159 Mg\n0.200031 0.799969 0.333159 Mg\n0.599939 0.799969 0.333159 Mg\n0.599824 0.199648 0.333503 Mg\n0.800352 0.400177 0.333503 Mg\n0.599824 0.400177 0.333503 Mg\n0.399987 0.600013 0.333424 Mg\n0.200026 0.600013 0.333424 Mg\n0.399987 0.799974 0.333424 Mg\n0.800053 0.199946 0.333691 Mg\n0.399893 0.199947 0.333691 Mg\n0.800053 0.600107 0.333691 Mg\n0.266034 0.133017 0.500000 Mg\n0.866983 0.133017 0.500000 Mg\n0.066546 0.133091 0.500000 Mg\n0.466864 0.133627 0.500000 Mg\n0.666763 0.133627 0.500000 Mg\n0.266392 0.332656 0.500000 Mg\n0.066265 0.332657 0.500000 Mg\n0.866373 0.333237 0.500000 Mg\n0.466864 0.333237 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266416 0.532832 0.500000 Mg\n0.065933 0.532967 0.500000 Mg\n0.467033 0.532967 0.500000 Mg\n0.666763 0.533136 0.500000 Mg\n0.866373 0.533136 0.500000 Mg\n0.266416 0.733584 0.500000 Mg\n0.467167 0.733584 0.500000 Mg\n0.667344 0.733608 0.500000 Mg\n0.066265 0.733608 0.500000 Mg\n0.866983 0.733966 0.500000 Mg\n0.066546 0.933453 0.500000 Mg\n0.866908 0.933454 0.500000 Mg\n0.467033 0.934067 0.500000 Mg\n0.266392 0.933735 0.500000 Mg\n0.667344 0.933735 0.500000 Mg\n0.800053 0.199946 0.666309 Mg\n0.399893 0.199947 0.666309 Mg\n0.800053 0.600107 0.666309 Mg\n0.399987 0.600013 0.666576 Mg\n0.200026 0.600013 0.666576 Mg\n0.399987 0.799974 0.666576 Mg\n0.599824 0.199648 0.666497 Mg\n0.800352 0.400177 0.666497 Mg\n0.599824 0.400177 0.666497 Mg\n0.200031 0.400061 0.666840 Mg\n0.200031 0.799969 0.666840 Mg\n0.599939 0.799969 0.666840 Mg\n0.399284 0.399449 0.667316 Mg\n0.000167 0.399450 0.667316 Mg\n0.600551 0.600716 0.667316 Mg\n0.000167 0.600716 0.667316 Mg\n0.399284 0.999834 0.667316 Mg\n0.600551 0.999834 0.667316 Mg\n-0.000000 0.000000 0.667698 Mg\n0.000363 0.198991 0.669246 Mg\n0.198628 0.198991 0.669246 Mg\n0.000363 0.801372 0.669246 Mg\n0.801009 0.801372 0.669246 Mg\n0.801009 0.999636 0.669246 Mg\n0.198628 0.999637 0.669246 Mg\n0.268838 0.134419 0.833111 Mg\n0.865581 0.134419 0.833111 Mg\n0.865581 0.731162 0.833111 Mg\n0.666666 0.333333 0.833312 Mg\n0.467091 0.133658 0.833237 Mg\n0.666568 0.133659 0.833237 Mg\n0.467091 0.333432 0.833237 Mg\n0.866342 0.333432 0.833237 Mg\n0.666568 0.532909 0.833237 Mg\n0.866342 0.532909 0.833237 Mg\n0.266466 0.532930 0.833673 Mg\n0.266466 0.733534 0.833673 Mg\n0.467070 0.733534 0.833673 Mg\n0.466704 0.533296 0.833988 Mg\n0.066594 0.533296 0.833988 Mg\n0.466704 0.933406 0.833988 Mg\n0.264925 0.331170 0.834449 Mg\n0.066243 0.331170 0.834449 Mg\n0.668830 0.735074 0.834449 Mg\n0.066243 0.735074 0.834449 Mg\n0.264925 0.933756 0.834449 Mg\n0.668830 0.933756 0.834449 Mg\n0.063146 0.126293 0.843220 Mg\n0.873706 0.936853 0.843220 Mg\n0.063146 0.936853 0.843220 Mg\n-0.000000 0.000000 -0.000000 Tc\n",
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"density": 1.7998243872229973,
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"volume": 3431.603534442385,
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"formula_full": "Mg149 Tc1",
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"spacegroup": 187
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{
"id": "mp-1185796",
"created_at": "2022-09-04T14:41:30.433665Z",
"structure_string": "Mg6 Tc2\n1.0\n2.957830 -5.123111 0.000000\n2.957830 5.123111 0.000000\n0.000000 0.000000 4.823955\nMg Tc\n6 2\ndirect\n0.174107 0.348214 0.250000 Mg\n0.174107 0.825893 0.250000 Mg\n0.651786 0.825893 0.250000 Mg\n0.348214 0.174107 0.750000 Mg\n0.825893 0.174107 0.750000 Mg\n0.825893 0.651786 0.750000 Mg\n0.666667 0.333333 0.250000 Tc\n0.333333 0.666667 0.750000 Tc\n",
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"formula_full": "Mg6 Tc2",
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{
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{
"id": "mp-1187349",
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"structure_string": "Tb1 Mg1 Zn2\n1.0\n0.000000 3.411849 3.411849\n3.411849 0.000000 3.411849\n3.411849 3.411849 0.000000\nTb Mg Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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{
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"structure_string": "Tb1 Mg1 Tl2\n1.0\n0.000000 3.741799 3.741799\n3.741799 0.000000 3.741799\n3.741799 3.741799 0.000000\nTb Mg Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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{
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"structure_string": "Tb3 Mg3 Tl3\n1.0\n3.802137 -6.585494 0.000000\n3.802137 6.585494 0.000000\n0.000000 0.000000 4.688895\nTb Mg Tl\n3 3 3\ndirect\n0.570973 0.000000 0.000000 Tb\n0.000000 0.570973 0.000000 Tb\n0.429027 0.429027 0.000000 Tb\n0.244098 0.000000 0.500000 Mg\n0.000000 0.244098 0.500000 Mg\n0.755902 0.755902 0.500000 Mg\n0.333333 0.666667 0.500000 Tl\n0.666667 0.333333 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n",
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{
"id": "mp-1187361",
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"structure_string": "Tb2 Mg6\n1.0\n3.351566 -5.805082 0.000000\n3.351566 5.805082 0.000000\n0.000000 0.000000 5.185462\nTb Mg\n2 6\ndirect\n0.666667 0.333333 0.250000 Tb\n0.333333 0.666667 0.750000 Tb\n0.162954 0.325908 0.250000 Mg\n0.674092 0.837046 0.250000 Mg\n0.162954 0.837046 0.250000 Mg\n0.837046 0.162954 0.750000 Mg\n0.325908 0.162954 0.750000 Mg\n0.837046 0.674092 0.750000 Mg\n",
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"formula_full": "Tb2 Mg6",
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{
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"structure_string": "Tb3 Mg1\n1.0\n3.622086 0.000000 0.000000\n0.000000 3.622086 0.000000\n0.000000 0.000000 9.104028\nTb Mg\n3 1\ndirect\n0.500000 0.500000 0.765585 Tb\n0.000000 0.000000 0.500000 Tb\n0.500000 0.500000 0.234415 Tb\n0.000000 0.000000 0.000000 Mg\n",
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],
"chemical_system": "Mg-Tb",
"density": 6.966361002705579,
"density_atomic": 0.033489517560295355,
"volume": 119.44035899586493,
"volume_molar": 17.982166357450772,
"formula_full": "Tb3 Mg1",
"formula_reduced": "Tb3Mg",
"formula_anonymous": "AB3",
"energy": -15.59213422,
"energy_per_atom": -3.898033555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.59213422,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0277886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.116000Z",
"spacegroup": 123
},
{
"id": "mp-1186862",
"created_at": "2022-09-04T14:40:19.061592Z",
"structure_string": "Tb5 Mg1\n1.0\n5.868931 -3.080691 0.000000\n5.868931 3.080691 0.000000\n4.251829 0.000000 5.084973\nTb Mg\n5 1\ndirect\n0.659549 0.340451 0.000000 Tb\n0.000000 0.659549 0.340451 Tb\n0.340451 0.000000 0.659549 Tb\n0.831962 0.831962 0.831962 Tb\n0.168038 0.168038 0.168038 Tb\n0.500000 0.500000 0.500000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Tb",
"Mg"
],
"chemical_system": "Mg-Tb",
"density": 7.395559170764151,
"density_atomic": 0.032630630091439246,
"volume": 183.87631446853734,
"volume_molar": 18.455484135992606,
"formula_full": "Tb5 Mg1",
"formula_reduced": "Tb5Mg",
"formula_anonymous": "AB5",
"energy": -24.68180615,
"energy_per_atom": -4.113634358333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.68180615,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1160422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.094000Z",
"spacegroup": 155
}
]
}