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{
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{
"id": "mp-672651",
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{
"id": "mp-531184",
"created_at": "2022-09-04T14:40:34.212148Z",
"structure_string": "Zr48 N8 Cl120\n1.0\n-10.805973 10.805973 10.805973\n10.805973 -10.805973 10.805973\n10.805973 10.805973 -10.805973\nZr N Cl\n48 8 120\ndirect\n0.595299 0.980972 0.954635 Zr\n0.595299 0.114327 0.640664 Zr\n0.519028 0.904701 0.545365 Zr\n0.095299 0.454635 0.480972 Zr\n0.095299 0.140664 0.614327 Zr\n0.019028 0.045365 0.404701 Zr\n0.640664 0.545365 0.526337 Zr\n0.954635 0.859336 0.973663 Zr\n0.973663 0.954635 0.859336 Zr\n0.859336 0.385673 0.904701 Zr\n0.954635 0.595299 0.980972 Zr\n0.973663 0.519028 0.114327 Zr\n0.140664 0.026337 0.045365 Zr\n0.454635 0.473663 0.359336 Zr\n0.473663 0.359336 0.454635 Zr\n0.359336 0.404701 0.885673 Zr\n0.454635 0.480972 0.095299 Zr\n0.473663 0.614327 0.019028 Zr\n0.114327 0.973663 0.519028 Zr\n0.980972 0.526337 0.385673 Zr\n0.114327 0.640664 0.595299 Zr\n0.614327 0.019028 0.473663 Zr\n0.480972 0.885673 0.026337 Zr\n0.614327 0.095299 0.140664 Zr\n0.385673 0.904701 0.859336 Zr\n0.519028 0.114327 0.973663 Zr\n0.385673 0.980972 0.526337 Zr\n0.885673 0.359336 0.404701 Zr\n0.019028 0.473663 0.614327 Zr\n0.885673 0.026337 0.480972 Zr\n0.526337 0.385673 0.980972 Zr\n0.545365 0.519028 0.904701 Zr\n0.640664 0.595299 0.114327 Zr\n0.526337 0.640664 0.545365 Zr\n0.545365 0.526337 0.640664 Zr\n0.859336 0.973663 0.954635 Zr\n0.026337 0.480972 0.885673 Zr\n0.045365 0.404701 0.019028 Zr\n0.140664 0.614327 0.095299 Zr\n0.026337 0.045365 0.140664 Zr\n0.045365 0.140664 0.026337 Zr\n0.359336 0.454635 0.473663 Zr\n0.980972 0.954635 0.595299 Zr\n0.904701 0.859336 0.385673 Zr\n0.904701 0.545365 0.519028 Zr\n0.480972 0.095299 0.454635 Zr\n0.404701 0.885673 0.359336 Zr\n0.404701 0.019028 0.045365 Zr\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n0.052106 0.447894 0.750000 Cl\n0.731111 0.088776 0.103595 Cl\n0.411224 0.768889 0.396405 Cl\n0.731111 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0.604213 Cl\n0.978764 0.294923 0.373628 Cl\n0.578705 0.683841 0.705077 Cl\n0.126372 0.421295 0.605136 Cl\n0.088776 0.485181 0.357666 Cl\n0.604213 0.552106 0.802106 Cl\n0.578705 0.394864 0.873628 Cl\n0.705077 0.626372 0.021236 Cl\n0.683841 0.478764 0.105136 Cl\n0.642334 0.911224 0.514819 Cl\n0.642334 0.231111 0.127516 Cl\n0.794923 0.816159 0.921295 Cl\n0.126372 0.205077 0.521236 Cl\n0.816159 0.921295 0.794923 Cl\n0.197894 0.395787 0.447894 Cl\n0.750000 0.052106 0.447894 Cl\n0.750000 0.197894 0.302106 Cl\n0.302106 0.052106 0.104213 Cl\n0.683841 0.705077 0.578705 Cl\n0.078705 0.205077 0.183841 Cl\n0.705077 0.578705 0.683841 Cl\n0.588776 0.857666 0.985181 Cl\n0.078705 0.373628 0.894864 Cl\n0.183841 0.605136 0.978764 Cl\n0.205077 0.521236 0.126372 Cl\n0.794923 0.478764 0.873628 Cl\n0.816159 0.394864 0.021236 Cl\n0.921295 0.626372 0.105136 Cl\n0.411224 0.142334 0.014819 Cl\n0.294923 0.421295 0.316159 Cl\n0.921295 0.794923 0.816159 Cl\n0.316159 0.294923 0.421295 Cl\n0.697894 0.947894 0.895787 Cl\n0.250000 0.802106 0.697894 Cl\n0.250000 0.947894 0.552106 Cl\n0.802106 0.604213 0.552106 Cl\n0.183841 0.078705 0.205077 Cl\n0.873628 0.794923 0.478764 Cl\n0.205077 0.183841 0.078705 Cl\n0.357666 0.768889 0.872484 Cl\n0.357666 0.088776 0.485181 Cl\n0.316159 0.521236 0.894864 Cl\n0.294923 0.373628 0.978764 Cl\n0.421295 0.605136 0.126372 Cl\n0.395787 0.447894 0.197894 Cl\n0.911224 0.514819 0.642334 Cl\n0.873628 0.578705 0.394864 Cl\n0.421295 0.316159 0.294923 Cl\n0.021236 0.705077 0.626372 Cl\n0.447894 0.197894 0.395787 Cl\n0.105136 0.921295 0.626372 Cl\n0.373628 0.978764 0.294923 Cl\n0.021236 0.816159 0.394864 Cl\n0.857666 0.372484 0.268889 Cl\n0.857666 0.985181 0.588776 Cl\n0.396405 0.411224 0.768889 Cl\n0.485181 0.357666 0.088776 Cl\n0.627516 0.731111 0.142334 Cl\n0.895787 0.697894 0.947894 Cl\n0.396405 0.485181 0.627516 Cl\n0.373628 0.894864 0.078705 Cl\n0.105136 0.683841 0.478764 Cl\n0.521236 0.126372 0.205077 Cl\n0.947894 0.895787 0.697894 Cl\n0.605136 0.126372 0.421295 Cl\n0.521236 0.894864 0.316159 Cl\n0.485181 0.627516 0.396405 Cl\n0.872484 0.014819 0.103595 Cl\n0.985181 0.588776 0.857666 Cl\n0.896405 0.268889 0.911224 Cl\n0.127516 0.642334 0.231111 Cl\n0.197894 0.302106 0.750000 Cl\n0.896405 0.127516 0.985181 Cl\n0.605136 0.978764 0.183841 Cl\n0.985181 0.896405 0.127516 Cl\n0.372484 0.603595 0.514819 Cl\n0.697894 0.250000 0.802106 Cl\n0.768889 0.872484 0.357666 Cl\n0.088776 0.103595 0.731111 Cl\n0.768889 0.396405 0.411224 Cl\n0.447894 0.750000 0.052106 Cl\n0.268889 0.857666 0.372484 Cl\n0.588776 0.231111 0.603595 Cl\n0.268889 0.911224 0.896405 Cl\n0.947894 0.552106 0.250000 Cl\n",
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"elements": [
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"N",
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"formula_full": "Zr48 N8 Cl120",
"formula_reduced": "Zr6NCl15",
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"energy": -1095.12183404,
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"updated_at": "2021-11-28T01:34:58.545000Z",
"spacegroup": 230
},
{
"id": "mp-766207",
"created_at": "2022-09-04T14:44:28.272606Z",
"structure_string": "Zr12 Nb4 O34\n1.0\n2.665930 21.013135 0.000000\n-2.665930 21.013135 0.000000\n0.000000 0.535748 5.003526\nZr Nb O\n12 4 34\ndirect\n0.737841 0.262159 0.500000 Zr\n0.235020 0.764980 0.000000 Zr\n0.812730 0.054864 0.042559 Zr\n0.326937 0.414956 0.109989 Zr\n0.831435 0.911649 0.637918 Zr\n0.195301 0.421924 0.698403 Zr\n0.218890 0.282006 0.239102 Zr\n0.717994 0.781110 0.760898 Zr\n0.578076 0.804699 0.301597 Zr\n0.088351 0.168565 0.362082 Zr\n0.585044 0.673063 0.890011 Zr\n0.945136 0.187270 0.957441 Zr\n0.313227 0.553557 0.582573 Nb\n0.701003 0.920635 0.162888 Nb\n0.079365 0.298997 0.837112 Nb\n0.446443 0.686773 0.417427 Nb\n0.380897 0.565010 0.332293 O\n0.888144 0.063459 0.214738 O\n0.057076 0.869359 0.759632 O\n0.546283 0.380054 0.801228 O\n0.983814 0.847843 0.404882 O\n0.470592 0.358270 0.287179 O\n0.089353 0.716986 0.890935 O\n0.573940 0.232230 0.794864 O\n0.667989 0.046474 0.290818 O\n0.159808 0.551932 0.476056 O\n0.998264 0.682725 0.952006 O\n0.506737 0.173561 0.855403 O\n0.825847 0.778264 0.515640 O\n0.356297 0.247259 0.334672 O\n0.472242 0.087604 0.921884 O\n0.949334 0.613043 0.026766 O\n0.574150 0.912914 0.390949 O\n0.087086 0.425850 0.609051 O\n0.912396 0.527758 0.078116 O\n0.386957 0.050666 0.973234 O\n0.221736 0.174153 0.484360 O\n0.752741 0.643703 0.665328 O\n0.317275 0.001736 0.047994 O\n0.826439 0.493263 0.144597 O\n0.953526 0.332011 0.709182 O\n0.448068 0.840192 0.523944 O\n0.283014 0.910647 0.109065 O\n0.767770 0.426060 0.205136 O\n0.641730 0.529408 0.712821 O\n0.152157 0.016186 0.595118 O\n0.130641 0.942924 0.240368 O\n0.619946 0.453717 0.198772 O\n0.434990 0.619103 0.667707 O\n0.936541 0.111856 0.785262 O\n",
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"formula_full": "Zr12 Nb4 O34",
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"spacegroup": 5
},
{
"id": "mp-1206012",
"created_at": "2022-09-04T14:44:25.722540Z",
"structure_string": "Zr6 Mn1 Te2\n1.0\n0.000000 0.000000 -3.661536\n-3.915783 -6.782334 0.000000\n-3.915783 6.782334 0.000000\nZr Mn Te\n6 1 2\ndirect\n0.500000 0.759359 0.759359 Zr\n0.500000 0.000000 0.240641 Zr\n0.500000 0.240641 0.000000 Zr\n0.000000 0.402713 0.402713 Zr\n0.000000 0.000000 0.597287 Zr\n0.000000 0.597287 0.000000 Zr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.666667 0.333333 Te\n0.500000 0.333333 0.666667 Te\n",
"nsites": 9,
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],
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"volume": 194.48723129066235,
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"formula_full": "Zr6 Mn1 Te2",
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"energy": -72.01360695,
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},
{
"id": "mp-1207560",
"created_at": "2022-09-04T14:40:16.061214Z",
"structure_string": "Zr12 Mn2 Cl28\n1.0\n6.564699 -7.430943 0.000000\n6.564699 7.430943 0.000000\n0.000000 0.000000 11.994460\nZr Mn Cl\n12 2 28\ndirect\n0.951807 0.193142 0.121669 Zr\n0.048193 0.806858 0.878331 Zr\n0.548193 0.306858 0.621669 Zr\n0.693142 0.451807 0.378331 Zr\n0.451807 0.693142 0.378331 Zr\n0.306858 0.548193 0.621669 Zr\n0.806858 0.048193 0.878331 Zr\n0.193142 0.951807 0.121669 Zr\n0.350831 0.350831 0.393367 Zr\n0.649169 0.649169 0.606633 Zr\n0.149169 0.149169 0.893367 Zr\n0.850831 0.850831 0.106633 Zr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.291156 0.533632 0.256621 Cl\n0.708844 0.466368 0.743379 Cl\n0.208844 0.966368 0.756621 Cl\n0.033632 0.791156 0.243379 Cl\n0.791156 0.033632 0.243379 Cl\n0.966368 0.208844 0.756621 Cl\n0.466368 0.708844 0.743379 Cl\n0.533632 0.291156 0.256621 Cl\n0.117734 0.359918 0.010840 Cl\n0.882266 0.640082 0.989160 Cl\n0.382266 0.140082 0.510840 Cl\n0.859918 0.617734 0.489160 Cl\n0.617734 0.859918 0.489160 Cl\n0.140082 0.382266 0.510840 Cl\n0.640082 0.882266 0.989160 Cl\n0.359918 0.117734 0.010840 Cl\n0.902788 0.402788 0.250000 Cl\n0.097212 0.597212 0.750000 Cl\n0.597212 0.097212 0.750000 Cl\n0.402788 0.902788 0.250000 Cl\n0.753109 0.246891 0.000000 Cl\n0.246891 0.753109 0.000000 Cl\n0.746891 0.253109 0.500000 Cl\n0.253109 0.746891 0.500000 Cl\n0.154282 0.154282 0.260028 Cl\n0.845718 0.845718 0.739972 Cl\n0.345718 0.345718 0.760028 Cl\n0.654282 0.654282 0.239972 Cl\n",
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"formula_full": "Zr12 Mn2 Cl28",
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},
{
"id": "mp-1205996",
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"structure_string": "Zr6 Mn1 Bi2\n1.0\n0.000000 0.000000 -3.705788\n-3.983495 -6.899616 0.000000\n-3.983495 6.899616 0.000000\nZr Mn Bi\n6 1 2\ndirect\n0.500000 0.763565 0.763565 Zr\n0.500000 0.000000 0.236435 Zr\n0.500000 0.236435 0.000000 Zr\n0.000000 0.390603 0.390603 Zr\n0.000000 0.000000 0.609397 Zr\n0.000000 0.609397 0.000000 Zr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.666667 0.333333 Bi\n0.500000 0.333333 0.666667 Bi\n",
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"formula_full": "Zr6 Mn1 Bi2",
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