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{
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{
"id": "mp-1008617",
"created_at": "2022-09-04T14:42:17.613200Z",
"structure_string": "Yb1 Ag2\n1.0\n-1.864052 1.864052 4.699268\n1.864052 -1.864052 4.699268\n1.864052 1.864052 -4.699268\nYb Ag\n1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.671751 0.671751 0.000000 Ag\n0.328249 0.328249 0.000000 Ag\n",
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},
{
"id": "mp-1215783",
"created_at": "2022-09-04T14:42:19.534928Z",
"structure_string": "Zr10 Sn7\n1.0\n-0.000321 -0.000556 -5.920552\n-4.360087 -7.551894 -0.000950\n-4.361044 7.552446 0.000475\nZr Sn\n10 7\ndirect\n0.500001 0.333333 0.666648 Zr\n0.500001 0.666685 0.333352 Zr\n0.000005 0.666660 0.333341 Zr\n0.000005 0.333319 0.666659 Zr\n0.764860 0.271859 0.000000 Zr\n0.764860 0.728127 0.728096 Zr\n0.764860 0.000030 0.271904 Zr\n0.235141 0.728143 0.000000 Zr\n0.235139 0.271876 0.271909 Zr\n0.235139 0.999967 0.728091 Zr\n0.744675 0.615352 0.000000 Sn\n0.744678 0.384653 0.384672 Sn\n0.744678 0.999981 0.615328 Sn\n0.255325 0.384651 0.000000 Sn\n0.255320 0.615348 0.615329 Sn\n0.255320 0.000019 0.384671 Sn\n0.499992 0.999999 0.000000 Sn\n",
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"elements": [
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"formula_full": "Zr10 Sn7",
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},
{
"id": "mp-1215393",
"created_at": "2022-09-04T14:42:55.159121Z",
"structure_string": "Zr3 Te2\n1.0\n4.440015 -3.052758 0.000000\n4.440015 3.052758 0.000000\n2.341074 0.000000 4.853086\nZr Te\n3 2\ndirect\n0.000000 0.645514 0.354486 Zr\n0.645514 0.354486 0.000000 Zr\n0.354486 0.000000 0.645514 Zr\n0.159155 0.159155 0.159155 Te\n0.840845 0.840845 0.840845 Te\n",
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"spacegroup": 155
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{
"id": "mp-1075482",
"created_at": "2022-09-04T14:42:12.270357Z",
"structure_string": "Mg12 Si16\n1.0\n6.880432 0.000000 0.000000\n3.302701 7.405723 0.000000\n2.595571 0.409527 10.148935\nMg Si\n12 16\ndirect\n0.526201 0.408267 0.439049 Mg\n0.861984 0.600818 0.404662 Mg\n0.773501 0.235084 0.911951 Mg\n0.188815 0.990550 0.101811 Mg\n0.717211 0.658993 0.764916 Mg\n0.299116 0.546772 0.812546 Mg\n0.378225 0.112199 0.355509 Mg\n0.121507 0.821605 0.365621 Mg\n0.401730 0.800844 0.562700 Mg\n0.948690 0.922076 0.723928 Mg\n0.850753 0.541716 0.048375 Mg\n0.341133 0.276023 0.050870 Mg\n0.417031 0.594405 0.044645 Si\n0.807848 0.906972 0.212278 Si\n0.956045 0.152742 0.488060 Si\n0.671194 0.994641 0.526661 Si\n0.542004 0.158609 0.724573 Si\n0.157354 0.261678 0.817298 Si\n0.538496 0.766809 0.241615 Si\n0.304027 0.460868 0.252339 Si\n0.711343 0.384624 0.643365 Si\n0.124353 0.327697 0.592098 Si\n0.012711 0.817464 0.988199 Si\n0.594850 0.945017 0.932942 Si\n0.108277 0.627202 0.591670 Si\n0.275898 0.930739 0.831561 Si\n0.984847 0.295500 0.254246 Si\n0.695311 0.243072 0.182675 Si\n",
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{
"id": "mp-1096937",
"created_at": "2022-09-04T14:42:08.796945Z",
"structure_string": "Cu1 I1\n1.0\n0.000000 2.862089 2.862089\n2.862089 0.000000 2.862089\n2.862089 2.862089 0.000000\nCu I\n1 1\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 I\n",
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{
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"structure_string": "Hf4 Si4\n1.0\n3.784728 0.000000 0.000000\n0.000000 5.252629 0.000000\n0.000000 0.000000 6.913315\nHf Si\n4 4\ndirect\n0.250000 0.374478 0.675127 Hf\n0.750000 0.625522 0.324873 Hf\n0.750000 0.874478 0.824873 Hf\n0.250000 0.125522 0.175127 Hf\n0.250000 0.859804 0.543945 Si\n0.750000 0.140196 0.456055 Si\n0.750000 0.359804 0.956055 Si\n0.250000 0.640196 0.043945 Si\n",
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{
"id": "mp-572892",
"created_at": "2022-09-04T14:42:20.967442Z",
"structure_string": "Ge16 S32\n1.0\n16.427332 0.000000 0.000000\n0.000000 6.856100 0.000000\n0.000000 0.237776 12.564227\nGe S\n16 32\ndirect\n0.997461 0.834571 0.289489 Ge\n0.497461 0.165429 0.210511 Ge\n0.502539 0.834571 0.789489 Ge\n0.846002 0.337074 0.775611 Ge\n0.002539 0.165429 0.710511 Ge\n0.347373 0.837189 0.277689 Ge\n0.691201 0.663882 0.721854 Ge\n0.652627 0.162811 0.722311 Ge\n0.808799 0.663882 0.221854 Ge\n0.153998 0.662926 0.224389 Ge\n0.191201 0.336118 0.778146 Ge\n0.847373 0.162811 0.222311 Ge\n0.152627 0.837189 0.777689 Ge\n0.346002 0.662926 0.724389 Ge\n0.308799 0.336118 0.278146 Ge\n0.653998 0.337074 0.275611 Ge\n0.107837 0.332155 0.637244 S\n0.319817 0.341617 0.718199 S\n0.831602 0.417045 0.109380 S\n0.607837 0.667845 0.862756 S\n0.527907 0.156375 0.795493 S\n0.755782 0.165773 0.353987 S\n0.744218 0.165773 0.853987 S\n0.830925 0.915428 0.108702 S\n0.039580 0.721609 0.131234 S\n0.888626 0.226789 0.616886 S\n0.539580 0.278391 0.368766 S\n0.960420 0.278391 0.868766 S\n0.680183 0.658383 0.281801 S\n0.244218 0.834227 0.646013 S\n0.669075 0.915428 0.608702 S\n0.169075 0.084572 0.891298 S\n0.472093 0.843625 0.204507 S\n0.892163 0.667845 0.362756 S\n0.180183 0.341617 0.218199 S\n0.330925 0.084572 0.391298 S\n0.972093 0.156375 0.295493 S\n0.111374 0.773211 0.383114 S\n0.460420 0.721609 0.631234 S\n0.668398 0.417045 0.609380 S\n0.611374 0.226789 0.116886 S\n0.168398 0.582955 0.890620 S\n0.027907 0.843625 0.704507 S\n0.819817 0.658383 0.781801 S\n0.388626 0.773211 0.883114 S\n0.392163 0.332155 0.137244 S\n0.255782 0.834227 0.146013 S\n0.331602 0.582955 0.390620 S\n",
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{
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"created_at": "2022-09-04T14:42:22.400879Z",
"structure_string": "Ce1 Hg2\n1.0\n2.546090 -4.409958 0.000000\n2.546090 4.409958 0.000000\n0.000000 0.000000 3.402347\nCe Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.500000 Hg\n0.666667 0.333333 0.500000 Hg\n",
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{
"id": "mp-1075742",
"created_at": "2022-09-04T14:42:18.003711Z",
"structure_string": "Mg10 Si18\n1.0\n5.984403 0.030131 1.302228\n-3.229983 6.575298 1.300341\n-0.083834 0.739529 13.102090\nMg Si\n10 18\ndirect\n0.427047 0.028827 0.710959 Mg\n0.169254 0.950203 0.439589 Mg\n0.932069 0.463911 0.533218 Mg\n0.307861 0.422655 0.309918 Mg\n0.100613 0.167034 0.615886 Mg\n0.642800 0.672988 0.422929 Mg\n0.499076 0.996530 0.042201 Mg\n0.611449 0.751509 0.836201 Mg\n0.000595 0.283769 0.061997 Mg\n0.111697 0.731990 0.972608 Mg\n0.779295 0.802522 0.125733 Si\n0.423064 0.262182 0.878073 Si\n0.847359 0.137969 0.321141 Si\n0.974797 0.744547 0.671502 Si\n0.111227 0.700421 0.312504 Si\n0.810034 0.213054 0.800253 Si\n0.806797 0.464371 0.243498 Si\n0.080427 0.551376 0.812698 Si\n0.500423 0.246383 0.173837 Si\n0.721836 0.009478 0.522297 Si\n0.976558 0.039400 0.925697 Si\n0.078257 0.000910 0.212525 Si\n0.553413 0.927144 0.250030 Si\n0.563463 0.476678 0.688775 Si\n0.659582 0.443136 0.980125 Si\n0.414958 0.585142 0.074054 Si\n0.345375 0.661022 0.610232 Si\n0.550971 0.265037 0.451306 Si\n",
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{
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"structure_string": "Ta2 C1\n1.0\n-2.286576 -3.879686 0.000000\n-4.503194 -0.040389 0.000000\n0.000000 0.000000 -2.696361\nTa C\n2 1\ndirect\n0.335086 0.335086 0.166320 Ta\n0.664914 0.664914 0.166320 Ta\n0.000000 0.000000 0.174760 C\n",
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"elements": [
"Ta",
"C"
],
"chemical_system": "C-Ta",
"density": 13.250082645485946,
"density_atomic": 0.06402178459312359,
"volume": 46.85904991661576,
"volume_molar": 9.406393149257546,
"formula_full": "Ta2 C1",
"formula_reduced": "Ta2C",
"formula_anonymous": "AB2",
"energy": -27.7677423,
"energy_per_atom": -9.2559141,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.7677423,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.02e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.747000Z",
"spacegroup": 191
}
]
}