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{
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{
"id": "mp-27440",
"created_at": "2022-09-04T14:42:06.139409Z",
"structure_string": "Zr2 Cl2\n1.0\n9.906595 -1.726876 0.000000\n9.906595 1.726876 0.000000\n9.605573 0.000000 2.975850\nZr Cl\n2 2\ndirect\n0.626608 0.626608 0.626608 Zr\n0.373392 0.373392 0.373392 Zr\n0.900824 0.900824 0.900824 Cl\n0.099176 0.099176 0.099176 Cl\n",
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{
"id": "mp-648774",
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"structure_string": "Zr48 Cl120\n1.0\n17.792129 0.000000 -6.290468\n-8.896065 15.408436 -6.290468\n0.000000 0.000000 18.871403\nZr Cl\n48 120\ndirect\n0.972677 0.953140 0.855472 Zr\n0.882794 0.027323 0.480463 Zr\n0.097669 0.453140 0.480463 Zr\n0.402331 0.019537 0.046860 Zr\n0.355472 0.453140 0.472677 Zr\n0.472677 0.355472 0.453140 Zr\n0.855472 0.382794 0.902331 Zr\n0.617206 0.019537 0.472677 Zr\n0.046860 0.402331 0.019537 Zr\n0.027323 0.046860 0.144528 Zr\n0.644528 0.597669 0.117206 Zr\n0.953140 0.855472 0.972677 Zr\n0.144528 0.617206 0.097669 Zr\n0.546860 0.527323 0.644528 Zr\n0.644528 0.546860 0.527323 Zr\n0.355472 0.402331 0.882794 Zr\n0.480463 0.882794 0.027323 Zr\n0.019537 0.046860 0.402331 Zr\n0.882794 0.355472 0.402331 Zr\n0.617206 0.097669 0.144528 Zr\n0.519537 0.117206 0.972677 Zr\n0.453140 0.480463 0.097669 Zr\n0.453140 0.472677 0.355472 Zr\n0.980463 0.527323 0.382794 Zr\n0.972677 0.519537 0.117206 Zr\n0.980463 0.953140 0.597669 Zr\n0.019537 0.472677 0.617206 Zr\n0.902331 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0.421082 Cl\n0.946470 0.892939 0.696470 Cl\n0.794863 0.478578 0.873781 Cl\n0.750000 0.196470 0.303530 Cl\n0.627460 0.396844 0.486051 Cl\n0.392939 0.446470 0.196470 Cl\n0.705137 0.578918 0.683715 Cl\n0.730616 0.089207 0.103156 Cl\n0.986051 0.896844 0.127460 Cl\n0.872540 0.358591 0.769384 Cl\n0.896844 0.269384 0.910793 Cl\n0.372540 0.269384 0.858591 Cl\n0.873781 0.794863 0.478578 Cl\n0.410793 0.141409 0.013949 Cl\n0.794863 0.816285 0.921082 Cl\n0.078918 0.373781 0.895203 Cl\n0.230616 0.127460 0.641409 Cl\n0.683715 0.705137 0.578918 Cl\n0.421082 0.316285 0.294863 Cl\n0.053530 0.446470 0.750000 Cl\n0.750000 0.053530 0.446470 Cl\n0.604797 0.978578 0.183715 Cl\n0.513949 0.641409 0.910793 Cl\n0.446470 0.196470 0.392939 Cl\n0.126219 0.205137 0.521422 Cl\n0.196470 0.303530 0.750000 Cl\n0.196470 0.392939 0.446470 Cl\n0.696470 0.946470 0.892939 Cl\n0.126219 0.421082 0.604797 Cl\n0.910793 0.896844 0.269384 Cl\n0.013949 0.103156 0.872540 Cl\n0.892939 0.696470 0.946470 Cl\n0.478578 0.104797 0.683715 Cl\n0.078918 0.205137 0.183715 Cl\n0.895203 0.078918 0.373781 Cl\n0.396844 0.486051 0.627460 Cl\n0.578918 0.683715 0.705137 Cl\n0.230616 0.603156 0.589207 Cl\n0.021422 0.816285 0.395203 Cl\n0.553530 0.250000 0.946470 Cl\n0.816285 0.395203 0.021422 Cl\n0.358591 0.769384 0.872540 Cl\n0.921082 0.626219 0.104797 Cl\n0.604797 0.126219 0.421082 Cl\n0.103156 0.872540 0.013949 Cl\n0.486051 0.627460 0.396844 Cl\n0.603156 0.513949 0.372540 Cl\n0.803530 0.696470 0.250000 Cl\n0.294863 0.421082 0.316285 Cl\n0.603156 0.589207 0.230616 Cl\n0.373781 0.895203 0.078918 Cl\n0.358591 0.089207 0.486051 Cl\n0.705137 0.626219 0.021422 Cl\n0.521422 0.895203 0.316285 Cl\n0.021422 0.705137 0.626219 Cl\n0.294863 0.373781 0.978578 Cl\n0.373781 0.978578 0.294863 Cl\n0.858591 0.986051 0.589207 Cl\n0.013949 0.410793 0.141409 Cl\n0.589207 0.230616 0.603156 Cl\n0.816285 0.921082 0.794863 Cl\n0.205137 0.521422 0.126219 Cl\n0.104797 0.683715 0.478578 Cl\n0.303530 0.750000 0.196470 Cl\n0.589207 0.858591 0.986051 Cl\n0.769384 0.396844 0.410793 Cl\n0.089207 0.103156 0.730616 Cl\n0.910793 0.513949 0.641409 Cl\n0.627460 0.730616 0.141409 Cl\n0.921082 0.794863 0.816285 Cl\n0.696470 0.250000 0.803530 Cl\n0.183715 0.078918 0.205137 Cl\n0.978578 0.183715 0.604797 Cl\n0.250000 0.803530 0.696470 Cl\n0.127460 0.986051 0.896844 Cl\n0.873781 0.578918 0.395203 Cl\n0.183715 0.604797 0.978578 Cl\n0.089207 0.486051 0.358591 Cl\n0.803530 0.607061 0.553530 Cl\n0.978578 0.294863 0.373781 Cl\n0.986051 0.589207 0.858591 Cl\n0.521422 0.126219 0.205137 Cl\n0.127460 0.641409 0.230616 Cl\n0.578918 0.395203 0.873781 Cl\n0.553530 0.803530 0.607061 Cl\n0.104797 0.921082 0.626219 Cl\n0.895203 0.316285 0.521422 Cl\n0.446470 0.750000 0.053530 Cl\n0.205137 0.183715 0.078918 Cl\n0.626219 0.021422 0.705137 Cl\n0.269384 0.910793 0.896844 Cl\n0.141409 0.013949 0.410793 Cl\n0.872540 0.013949 0.103156 Cl\n0.395203 0.873781 0.578918 Cl\n0.421082 0.604797 0.126219 Cl\n0.053530 0.107061 0.303530 Cl\n0.486051 0.358591 0.089207 Cl\n0.769384 0.872540 0.358591 Cl\n0.103156 0.730616 0.089207 Cl\n0.730616 0.141409 0.627460 Cl\n0.395203 0.021422 0.816285 Cl\n0.372540 0.603156 0.513949 Cl\n0.683715 0.478578 0.104797 Cl\n0.607061 0.553530 0.803530 Cl\n0.410793 0.769384 0.396844 Cl\n0.946470 0.553530 0.250000 Cl\n0.303530 0.053530 0.107061 Cl\n0.250000 0.946470 0.553530 Cl\n0.396844 0.410793 0.769384 Cl\n",
"nsites": 168,
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"elements": [
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"volume": 5173.574015354648,
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"formula_full": "Zr48 Cl120",
"formula_reduced": "Zr2Cl5",
"formula_anonymous": "A2B5",
"energy": -981.52890859,
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"updated_at": "2021-11-28T01:36:07.828000Z",
"spacegroup": 230
},
{
"id": "mp-22871",
"created_at": "2022-09-04T14:43:52.594122Z",
"structure_string": "Zr2 Cl6\n1.0\n3.481843 -6.030728 0.000000\n3.481843 6.030728 0.000000\n0.000000 0.000000 6.098213\nZr Cl\n2 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.703659 0.000000 0.750000 Cl\n0.703659 0.703659 0.250000 Cl\n0.296341 0.000000 0.250000 Cl\n0.296341 0.296341 0.750000 Cl\n0.000000 0.703659 0.750000 Cl\n0.000000 0.296341 0.250000 Cl\n",
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{
"id": "mp-1067974",
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"structure_string": "Zr2 Cl2\n1.0\n1.680834 -2.911289 0.000000\n1.680834 2.911289 0.000000\n0.000000 0.000000 9.615563\nZr Cl\n2 2\ndirect\n0.666667 0.333333 0.631112 Zr\n0.333333 0.666667 0.368888 Zr\n0.666667 0.333333 0.180734 Cl\n0.333333 0.666667 0.819266 Cl\n",
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{
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{
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{
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{
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{
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