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{
"id": "mp-23183",
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"structure_string": "Nd2 Cl6\n1.0\n3.767897 -6.526190 0.000000\n3.767897 6.526190 0.000000\n0.000000 0.000000 4.259506\nNd Cl\n2 6\ndirect\n0.666667 0.333333 0.750000 Nd\n0.333333 0.666667 0.250000 Nd\n0.608202 0.695059 0.750000 Cl\n0.913143 0.608202 0.250000 Cl\n0.391798 0.304941 0.250000 Cl\n0.086857 0.391798 0.750000 Cl\n0.304941 0.913143 0.750000 Cl\n0.695059 0.086857 0.250000 Cl\n",
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{
"id": "mp-971934",
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"structure_string": "Zn3 In1\n1.0\n-2.109865 2.109865 4.094772\n2.109865 -2.109865 4.094772\n2.109865 2.109865 -4.094772\nZn In\n3 1\ndirect\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 In\n",
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"updated_at": "2021-11-28T01:37:54.760000Z",
"spacegroup": 139
},
{
"id": "mp-10694",
"created_at": "2022-09-04T14:47:10.465598Z",
"structure_string": "Sc1 F3\n1.0\n4.069590 0.000000 0.000000\n0.000000 4.069590 0.000000\n0.000000 0.000000 4.069590\nSc F\n1 3\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
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"formula_full": "Sc1 F3",
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"energy": -29.26063189,
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"spacegroup": 221
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{
"id": "mp-23293",
"created_at": "2022-09-04T14:47:06.230057Z",
"structure_string": "Tb2 Cl6\n1.0\n1.911407 -6.616631 0.000000\n1.911407 6.616631 0.000000\n0.000000 0.000000 8.578835\nTb Cl\n2 6\ndirect\n0.240643 0.759357 0.250000 Tb\n0.759357 0.240643 0.750000 Tb\n0.841719 0.158281 0.068422 Cl\n0.158281 0.841719 0.931578 Cl\n0.400405 0.599595 0.750000 Cl\n0.599595 0.400405 0.250000 Cl\n0.841719 0.158281 0.431578 Cl\n0.158281 0.841719 0.568422 Cl\n",
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"formula_full": "Tb2 Cl6",
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"spacegroup": 63
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{
"id": "mp-2131",
"created_at": "2022-09-04T14:47:13.516466Z",
"structure_string": "Sr2 N12\n1.0\n0.000000 5.823578 6.051865\n3.092147 0.000000 6.051865\n3.092147 5.823578 0.000000\nSr N\n2 12\ndirect\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Sr\n0.289555 0.460473 0.337814 N\n0.912157 0.337814 0.460473 N\n0.123997 0.123997 0.376003 N\n0.376003 0.376003 0.123997 N\n0.126003 0.126003 0.873997 N\n0.873997 0.873997 0.126003 N\n0.789527 0.960445 0.337843 N\n0.912186 0.337843 0.960445 N\n0.337843 0.912186 0.789527 N\n0.960445 0.789527 0.912186 N\n0.460473 0.289555 0.912157 N\n0.337814 0.912157 0.289555 N\n",
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"density": 2.6156489203570628,
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"volume": 217.95621427776118,
"volume_molar": 9.375450013552854,
"formula_full": "Sr2 N12",
"formula_reduced": "SrN6",
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"updated_at": "2021-11-28T01:37:58.991000Z",
"spacegroup": 70
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{
"id": "mp-1183514",
"created_at": "2022-09-04T14:47:10.427659Z",
"structure_string": "Ca3 Y1\n1.0\n5.412807 0.000000 0.000000\n0.000000 5.412807 0.000000\n0.000000 0.000000 5.412807\nCa Y\n3 1\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Y\n",
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"density": 2.18986964383131,
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"volume": 158.58701557242833,
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{
"id": "mp-569074",
"created_at": "2022-09-04T14:47:13.779058Z",
"structure_string": "Th14 Pt6\n1.0\n5.038929 -8.727681 0.000000\n5.038929 8.727681 0.000000\n0.000000 0.000000 6.463049\nTh Pt\n14 6\ndirect\n0.666667 0.333333 0.581662 Th\n0.333333 0.666667 0.081662 Th\n0.871511 0.743022 0.745611 Th\n0.256978 0.128489 0.745611 Th\n0.871511 0.128489 0.745611 Th\n0.128489 0.256978 0.245611 Th\n0.743022 0.871511 0.245611 Th\n0.128489 0.871511 0.245611 Th\n0.455830 0.911661 0.531169 Th\n0.088339 0.544170 0.531169 Th\n0.455830 0.544170 0.531169 Th\n0.544170 0.088339 0.031169 Th\n0.911661 0.455830 0.031169 Th\n0.544170 0.455830 0.031169 Th\n0.188323 0.376645 0.810682 Pt\n0.623355 0.811677 0.810682 Pt\n0.188323 0.811677 0.810682 Pt\n0.811677 0.623355 0.310682 Pt\n0.376645 0.188323 0.310682 Pt\n0.811677 0.188323 0.310682 Pt\n",
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"elements": [
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"density": 12.908392789242765,
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{
"id": "mp-1179144",
"created_at": "2022-09-04T14:47:10.376852Z",
"structure_string": "Se4 O16\n1.0\n4.807414 0.000000 0.000000\n0.000000 8.311977 0.000000\n0.000000 0.000000 8.796888\nSe O\n4 16\ndirect\n0.816170 0.034225 0.114730 Se\n0.316170 0.465775 0.885270 Se\n0.683830 0.965775 0.614730 Se\n0.183830 0.534225 0.385270 Se\n0.956892 0.123062 0.266811 O\n0.456892 0.376938 0.733189 O\n0.543108 0.876938 0.766811 O\n0.043108 0.623062 0.233189 O\n0.557493 0.144658 0.037808 O\n0.057493 0.355342 0.962192 O\n0.942507 0.855342 0.537808 O\n0.442507 0.644658 0.462192 O\n0.063602 0.996042 0.983776 O\n0.563602 0.503958 0.016224 O\n0.436398 0.003958 0.483776 O\n0.936398 0.496042 0.516224 O\n0.659637 0.861087 0.166807 O\n0.159637 0.638913 0.833193 O\n0.840363 0.138913 0.666807 O\n0.340363 0.361087 0.333193 O\n",
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{
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"structure_string": "Li6 Ni2\n1.0\n2.718312 -4.708255 0.000000\n2.718312 4.708255 0.000000\n0.000000 0.000000 4.465321\nLi Ni\n6 2\ndirect\n0.174594 0.349188 0.250000 Li\n0.650812 0.825406 0.250000 Li\n0.174594 0.825406 0.250000 Li\n0.825406 0.650812 0.750000 Li\n0.349188 0.174594 0.750000 Li\n0.825406 0.174594 0.750000 Li\n0.333333 0.666667 0.750000 Ni\n0.666667 0.333333 0.250000 Ni\n",
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{
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"structure_string": "Os1 Pb3\n1.0\n0.000000 3.655486 3.655486\n3.655486 0.000000 3.655486\n3.655486 3.655486 0.000000\nOs Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Os\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.750000 Pb\n0.500000 0.500000 0.500000 Pb\n",
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{
"id": "mp-1217441",
"created_at": "2022-09-04T14:47:10.375875Z",
"structure_string": "Tc4 N3\n1.0\n10.826599 -1.403834 0.000000\n10.826599 1.403834 0.000000\n10.644571 0.000000 2.424688\nTc N\n4 3\ndirect\n0.620801 0.620801 0.620801 Tc\n0.379199 0.379199 0.379199 Tc\n0.865657 0.865657 0.865657 Tc\n0.134343 0.134343 0.134343 Tc\n0.757181 0.757181 0.757181 N\n0.000000 0.000000 0.000000 N\n0.242819 0.242819 0.242819 N\n",
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]
}