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{
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{
"id": "mp-1174431",
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{
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"structure_string": "U8 Nb12 Si16\n1.0\n7.054120 0.000000 0.000000\n0.000000 7.054120 0.000000\n0.000000 0.000000 12.996709\nU Nb Si\n8 12 16\ndirect\n0.995427 0.333478 0.218792 U\n0.004573 0.666522 0.718792 U\n0.166522 0.495427 0.468792 U\n0.504573 0.833478 0.031208 U\n0.833478 0.504573 0.968792 U\n0.495427 0.166522 0.531208 U\n0.333478 0.995427 0.781208 U\n0.666522 0.004573 0.281208 U\n0.168300 0.168300 0.000000 Nb\n0.831700 0.831700 0.500000 Nb\n0.331700 0.668300 0.250000 Nb\n0.668300 0.331700 0.750000 Nb\n0.156578 0.998834 0.375171 Nb\n0.843422 0.001166 0.875171 Nb\n0.501166 0.656578 0.625171 Nb\n0.343422 0.498834 0.874829 Nb\n0.498834 0.343422 0.125171 Nb\n0.656578 0.501166 0.374829 Nb\n0.998834 0.156578 0.624829 Nb\n0.001166 0.843422 0.124829 Nb\n0.295298 0.040496 0.185432 Si\n0.704702 0.959504 0.685432 Si\n0.459504 0.795298 0.435432 Si\n0.204702 0.540496 0.064568 Si\n0.540496 0.204702 0.935432 Si\n0.795298 0.459504 0.564568 Si\n0.040496 0.295298 0.814568 Si\n0.959504 0.704702 0.314568 Si\n0.370773 0.292794 0.317011 Si\n0.629227 0.707206 0.817011 Si\n0.207206 0.870773 0.567011 Si\n0.129227 0.792794 0.932989 Si\n0.792794 0.129227 0.067011 Si\n0.870773 0.207206 0.432989 Si\n0.292794 0.370773 0.682989 Si\n0.707206 0.629227 0.182989 Si\n",
"nsites": 36,
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},
{
"id": "mp-1215520",
"created_at": "2022-09-04T14:42:18.785852Z",
"structure_string": "Zn2 Ge1 S3\n1.0\n1.929012 -3.341147 0.000000\n1.929012 3.341147 0.000000\n0.000000 0.000000 10.532885\nZn Ge S\n2 1 3\ndirect\n0.666667 0.333333 0.351541 Zn\n0.333333 0.666667 0.648197 Zn\n0.000000 0.000000 0.999976 Ge\n0.000000 0.000000 0.284684 S\n0.666667 0.333333 0.584461 S\n0.333333 0.666667 0.881141 S\n",
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},
{
"id": "mp-1028009",
"created_at": "2022-09-04T14:42:18.787360Z",
"structure_string": "Mg14 Zn1 W1\n1.0\n6.250887 0.000000 0.000000\n-3.125444 5.413427 -0.000000\n-0.000000 0.000000 9.886087\nMg Zn W\n14 1 1\ndirect\n0.166503 0.833251 0.125000 Mg\n0.167870 0.833934 0.625000 Mg\n0.666749 0.333497 0.125000 Mg\n0.666066 0.332130 0.625000 Mg\n0.666749 0.833251 0.125000 Mg\n0.666066 0.833934 0.625000 Mg\n0.326280 0.173720 0.379242 Mg\n0.326280 0.173720 0.870758 Mg\n0.326280 0.652561 0.379242 Mg\n0.326280 0.652561 0.870758 Mg\n0.847439 0.173720 0.379242 Mg\n0.847439 0.173720 0.870758 Mg\n0.833333 0.666667 0.375753 Mg\n0.833333 0.666667 0.874247 Mg\n0.166667 0.333333 0.125000 Zn\n0.166667 0.333333 0.625000 W\n",
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"updated_at": "2021-11-28T01:35:41.176000Z",
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},
{
"id": "mp-638018",
"created_at": "2022-09-04T14:42:18.791068Z",
"structure_string": "U2 Ge2 S2\n1.0\n4.149230 0.000000 0.000000\n0.000000 4.149230 0.000000\n0.000000 0.000000 7.239240\nU Ge S\n2 2 2\ndirect\n0.500000 0.000000 0.760481 U\n0.000000 0.500000 0.239519 U\n0.000000 0.500000 0.633140 Ge\n0.500000 0.000000 0.366860 Ge\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n",
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},
{
"id": "mp-1224427",
"created_at": "2022-09-04T14:42:18.794610Z",
"structure_string": "Hf2 Ta2 Fe8\n1.0\n2.432656 -4.213484 0.000000\n2.432656 4.213484 0.000000\n0.000000 0.000000 7.946018\nHf Ta Fe\n2 2 8\ndirect\n0.666667 0.333333 0.434575 Hf\n0.333333 0.666667 0.565425 Hf\n0.333333 0.666667 0.941113 Ta\n0.666667 0.333333 0.058887 Ta\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.663599 0.831799 0.245309 Fe\n0.168201 0.831799 0.245309 Fe\n0.168201 0.336401 0.245309 Fe\n0.336401 0.168201 0.754691 Fe\n0.831799 0.168201 0.754691 Fe\n0.831799 0.663599 0.754691 Fe\n",
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"formula_full": "Hf2 Ta2 Fe8",
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"formula_anonymous": "ABC4",
"energy": -114.44733868,
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"spacegroup": 164
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{
"id": "mp-1177454",
"created_at": "2022-09-04T14:42:18.804287Z",
"structure_string": "Li16 Cu12 F48\n1.0\n7.941433 0.000000 -0.152662\n0.000000 8.867419 0.000000\n0.516997 0.000000 13.801436\nLi Cu F\n16 12 48\ndirect\n0.078627 0.801597 0.335469 Li\n0.078627 0.698403 0.835469 Li\n0.283503 0.120759 0.401160 Li\n0.283503 0.379241 0.901160 Li\n0.385163 0.332391 0.168522 Li\n0.385163 0.167609 0.668522 Li\n0.463473 0.495512 0.401506 Li\n0.536527 0.995512 0.098494 Li\n0.463473 0.004488 0.901506 Li\n0.536527 0.504488 0.598494 Li\n0.614837 0.832391 0.331478 Li\n0.614837 0.667609 0.831478 Li\n0.716497 0.620759 0.098840 Li\n0.716497 0.879241 0.598840 Li\n0.921373 0.301597 0.164531 Li\n0.921373 0.198403 0.664531 Li\n0.064307 0.650961 0.138483 Cu\n0.064307 0.849039 0.638483 Cu\n0.150978 0.160197 0.043475 Cu\n0.150978 0.339803 0.543475 Cu\n0.392109 0.666497 0.189924 Cu\n0.392109 0.833503 0.689924 Cu\n0.607891 0.166497 0.310076 Cu\n0.607891 0.333503 0.810076 Cu\n0.849021 0.660197 0.456525 Cu\n0.849021 0.839803 0.956525 Cu\n0.935693 0.150961 0.361517 Cu\n0.935693 0.349039 0.861517 Cu\n0.078400 0.662435 0.440106 F\n0.101022 0.290566 0.404236 F\n0.084461 0.995207 0.390848 F\n0.078400 0.837565 0.940106 F\n0.101022 0.209434 0.904236 F\n0.084461 0.504793 0.890848 F\n0.154880 0.190658 0.180875 F\n0.214670 0.513511 0.207062 F\n0.191043 0.800355 0.213363 F\n0.154880 0.309342 0.680875 F\n0.214670 0.986489 0.707062 F\n0.191043 0.699645 0.713363 F\n0.298317 0.327806 0.034744 F\n0.298317 0.172194 0.534744 F\n0.337248 0.034027 0.021861 F\n0.313197 0.673453 0.061639 F\n0.337248 0.465973 0.521861 F\n0.313197 0.826547 0.561639 F\n0.455044 0.008267 0.339076 F\n0.434410 0.311099 0.329825 F\n0.455044 0.491733 0.839076 F\n0.447152 0.669867 0.324295 F\n0.434410 0.188901 0.829825 F\n0.447152 0.830133 0.824295 F\n0.552848 0.169867 0.175705 F\n0.565590 0.811099 0.170175 F\n0.552848 0.330133 0.675705 F\n0.544956 0.508267 0.160924 F\n0.565590 0.688901 0.670175 F\n0.544956 0.991733 0.660924 F\n0.686803 0.173453 0.438361 F\n0.662752 0.534027 0.478139 F\n0.686803 0.326547 0.938361 F\n0.662752 0.965973 0.978139 F\n0.701683 0.827806 0.465256 F\n0.701683 0.672194 0.965256 F\n0.808957 0.300355 0.286637 F\n0.785330 0.013511 0.292938 F\n0.845120 0.690658 0.319125 F\n0.808957 0.199645 0.786637 F\n0.785330 0.486489 0.792938 F\n0.845120 0.809342 0.819125 F\n0.915539 0.495207 0.109152 F\n0.898978 0.790566 0.095764 F\n0.921600 0.162435 0.059894 F\n0.915539 0.004793 0.609152 F\n0.898978 0.709434 0.595764 F\n0.921600 0.337565 0.559894 F\n",
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{
"id": "mp-1221401",
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"structure_string": "Na2 W3 O9\n1.0\n2.779300 -4.813888 0.000000\n2.779300 4.813888 0.000000\n0.000000 0.000000 6.805490\nNa W O\n2 3 9\ndirect\n0.666667 0.333333 0.332225 Na\n0.333333 0.666667 0.667775 Na\n0.000000 0.000000 0.500000 W\n0.666667 0.333333 0.838359 W\n0.333333 0.666667 0.161641 W\n0.832591 0.167409 0.662157 O\n0.500000 0.500000 0.000000 O\n0.167409 0.832591 0.337843 O\n0.665181 0.832591 0.337843 O\n0.334819 0.167409 0.662157 O\n0.000000 0.500000 0.000000 O\n0.832591 0.665181 0.662157 O\n0.500000 0.000000 0.000000 O\n0.167409 0.334819 0.337843 O\n",
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{
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"structure_string": "Mg12 Cu3 Ni3\n1.0\n2.637882 -4.568945 0.000000\n2.637882 4.568945 0.000000\n0.000000 0.000000 13.229874\nMg Cu Ni\n12 3 3\ndirect\n0.160989 0.839011 0.333333 Mg\n0.160989 0.321978 0.000000 Mg\n0.678022 0.839011 0.666667 Mg\n0.839011 0.160989 0.333333 Mg\n0.839011 0.678022 0.000000 Mg\n0.321978 0.160989 0.666667 Mg\n0.500000 0.500000 0.217058 Mg\n0.500000 0.000000 0.883725 Mg\n0.000000 0.500000 0.550392 Mg\n0.500000 0.500000 0.449608 Mg\n0.000000 0.500000 0.782942 Mg\n0.500000 0.000000 0.116275 Mg\n0.500000 0.500000 0.833333 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.166667 Cu\n0.000000 0.000000 0.833333 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.166667 Ni\n",
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{
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"structure_string": "Th6 Pd8\n1.0\n4.444532 -6.920008 0.000000\n4.444532 6.920008 0.000000\n-6.329721 0.000000 5.251190\nTh Pd\n6 8\ndirect\n0.408454 0.029987 0.278597 Th\n0.029987 0.278597 0.408454 Th\n0.278597 0.408454 0.029987 Th\n0.591546 0.970013 0.721403 Th\n0.970013 0.721403 0.591546 Th\n0.721403 0.591546 0.970013 Th\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.225575 0.060339 0.560394 Pd\n0.060339 0.560394 0.225575 Pd\n0.560394 0.225575 0.060339 Pd\n0.774425 0.939661 0.439606 Pd\n0.939661 0.439606 0.774425 Pd\n0.439606 0.774425 0.939661 Pd\n",
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