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{
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"structure_string": "Tm5 Te1 Se4\n1.0\n16.651779 -2.041387 0.000000\n16.651779 2.041387 0.000000\n16.401520 0.000000 3.526918\nTm Te Se\n5 1 4\ndirect\n0.706337 0.706337 0.706337 Tm\n0.100940 0.100940 0.100940 Tm\n0.500000 0.500000 0.500000 Tm\n0.293663 0.293663 0.293663 Tm\n0.899060 0.899060 0.899060 Tm\n0.000000 0.000000 0.000000 Te\n0.596738 0.596738 0.596738 Se\n0.198966 0.198966 0.198966 Se\n0.801034 0.801034 0.801034 Se\n0.403262 0.403262 0.403262 Se\n",
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{
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{
"id": "mp-1216648",
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"structure_string": "Ti1 Te1 Se1\n1.0\n-1.832766 -3.174500 0.000032\n-3.665581 0.000028 0.000032\n0.000033 0.000019 -6.562024\nTi Te Se\n1 1 1\ndirect\n0.999981 0.999981 0.022291 Ti\n0.333314 0.333314 0.742276 Te\n0.666705 0.666705 0.235433 Se\n",
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"spacegroup": 156
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{
"id": "mp-1217118",
"created_at": "2022-09-04T14:45:12.358505Z",
"structure_string": "Ti3 Te2 Se2\n1.0\n1.843645 6.924108 0.000000\n-1.843645 6.924108 0.000000\n0.000000 3.143089 6.065534\nTi Te Se\n3 2 2\ndirect\n0.252810 0.252810 0.812838 Ti\n0.747190 0.747190 0.187162 Ti\n0.000000 0.000000 0.000000 Ti\n0.365411 0.365411 0.317350 Te\n0.634589 0.634589 0.682650 Te\n0.112299 0.112299 0.215086 Se\n0.887701 0.887701 0.784914 Se\n",
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{
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"structure_string": "Te6 Se2\n1.0\n3.930043 -6.807034 0.000000\n3.930043 6.807034 0.000000\n0.000000 0.000000 4.302164\nTe Se\n6 2\ndirect\n0.171261 0.342521 0.250000 Te\n0.657479 0.828739 0.250000 Te\n0.171261 0.828739 0.250000 Te\n0.828739 0.657479 0.750000 Te\n0.342521 0.171261 0.750000 Te\n0.828739 0.171261 0.750000 Te\n0.333333 0.666667 0.750000 Se\n0.666667 0.333333 0.250000 Se\n",
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{
"id": "mp-1217322",
"created_at": "2022-09-04T14:43:16.795478Z",
"structure_string": "Te3 Se3\n1.0\n4.398765 0.000000 0.000000\n2.136522 3.889931 0.000000\n0.115758 0.208573 11.033089\nTe Se\n3 3\ndirect\n0.988804 0.736518 0.996912 Te\n0.260448 0.001772 0.175062 Te\n0.246538 0.011277 0.661280 Te\n0.762451 0.233306 0.340760 Se\n0.754375 0.237972 0.827925 Se\n0.987384 0.779154 0.497961 Se\n",
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"formula_full": "Te3 Se3",
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{
"id": "mp-1217269",
"created_at": "2022-09-04T14:45:57.089491Z",
"structure_string": "Te1 Se2\n1.0\n2.217026 3.887945 0.000000\n-2.217026 3.887945 0.000000\n0.000000 0.136974 5.351082\nTe Se\n1 2\ndirect\n0.753284 0.246716 0.500000 Te\n0.237826 0.991110 0.838118 Se\n0.008890 0.762174 0.161882 Se\n",
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{
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"created_at": "2022-09-04T14:39:45.604418Z",
"structure_string": "Tb8 Zr4 Se20\n1.0\n7.650407 0.000000 0.000000\n0.000000 8.150445 0.000000\n0.000000 0.000000 12.195301\nTb Zr Se\n8 4 20\ndirect\n0.974894 0.003945 0.179138 Tb\n0.525106 0.496055 0.679138 Tb\n0.025106 0.503945 0.820862 Tb\n0.474894 0.996055 0.320862 Tb\n0.025106 0.996055 0.820862 Tb\n0.474894 0.503945 0.320862 Tb\n0.974894 0.496055 0.179138 Tb\n0.525106 0.003945 0.679138 Tb\n0.421588 0.750000 0.006404 Zr\n0.078412 0.750000 0.506404 Zr\n0.578412 0.250000 0.993596 Zr\n0.921588 0.250000 0.493596 Zr\n0.835976 0.962096 0.406333 Se\n0.664024 0.537904 0.906333 Se\n0.164024 0.462096 0.593667 Se\n0.335976 0.037904 0.093667 Se\n0.164024 0.037904 0.593667 Se\n0.335976 0.462096 0.093667 Se\n0.835976 0.537904 0.406333 Se\n0.664024 0.962096 0.906333 Se\n0.668623 0.750000 0.182361 Se\n0.831377 0.750000 0.682361 Se\n0.331377 0.250000 0.817639 Se\n0.168623 0.250000 0.317639 Se\n0.449065 0.750000 0.502955 Se\n0.050935 0.750000 0.002955 Se\n0.550935 0.250000 0.497045 Se\n0.949065 0.250000 0.997045 Se\n0.187891 0.750000 0.291327 Se\n0.312109 0.750000 0.791327 Se\n0.812109 0.250000 0.708673 Se\n0.687891 0.250000 0.208673 Se\n",
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{
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{
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{
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"id": "mp-1217676",
"created_at": "2022-09-04T14:45:28.433615Z",
"structure_string": "Tb24 Se45\n1.0\n8.349467 8.105331 0.000000\n-8.349467 8.105331 0.000000\n0.000000 0.008821 12.180362\nTb Se\n24 45\ndirect\n0.841777 0.158223 0.000000 Tb\n0.495336 0.247008 0.168407 Tb\n0.752992 0.504664 0.831593 Tb\n0.494769 0.245559 0.829533 Tb\n0.754441 0.505231 0.170467 Tb\n0.013296 0.742945 0.165631 Tb\n0.257055 0.986704 0.834369 Tb\n0.013330 0.742913 0.834100 Tb\n0.257087 0.986670 0.165900 Tb\n0.609329 0.884721 0.669398 Tb\n0.115279 0.390671 0.330602 Tb\n0.611214 0.885396 0.331874 Tb\n0.114604 0.388786 0.668126 Tb\n0.371726 0.628274 0.000000 Tb\n0.995111 0.749199 0.499515 Tb\n0.250801 0.004889 0.500485 Tb\n0.860046 0.140184 0.332414 Tb\n0.859816 0.139954 0.667586 Tb\n0.607110 0.894045 0.000058 Tb\n0.105955 0.392890 0.999942 Tb\n0.514453 0.235951 0.498560 Tb\n0.764049 0.485547 0.501440 Tb\n0.353023 0.648790 0.334271 Tb\n0.351210 0.646977 0.665729 Tb\n0.764607 0.776116 0.841681 Se\n0.223884 0.235393 0.158319 Se\n0.764232 0.776053 0.158243 Se\n0.223947 0.235768 0.841757 Se\n0.496764 0.507474 0.190237 Se\n0.492526 0.503236 0.809763 Se\n0.429551 0.068169 0.666266 Se\n0.931831 0.570449 0.333734 Se\n0.430012 0.068251 0.333061 Se\n0.931749 0.569988 0.666939 Se\n0.869358 0.883264 0.314220 Se\n0.116736 0.130642 0.685780 Se\n0.868554 0.882749 0.684825 Se\n0.117251 0.131446 0.315175 Se\n0.688577 0.057666 0.500088 Se\n0.942334 0.311423 0.499912 Se\n0.175351 0.824892 0.333928 Se\n0.175108 0.824649 0.666072 Se\n0.681498 0.319596 0.335172 Se\n0.680404 0.318502 0.664828 Se\n0.424479 0.069145 0.999886 Se\n0.930855 0.575521 0.000114 Se\n0.182474 0.570329 0.499285 Se\n0.429671 0.817526 0.500715 Se\n0.667838 0.332162 0.000000 Se\n0.263517 0.272542 0.497031 Se\n0.727458 0.736483 0.502969 Se\n0.682351 0.068593 0.164697 Se\n0.931407 0.317649 0.835303 Se\n0.682365 0.068288 0.835250 Se\n0.931712 0.317635 0.164750 Se\n0.358162 0.368115 0.999211 Se\n0.631885 0.641838 0.000789 Se\n0.188613 0.561818 0.166620 Se\n0.438182 0.811387 0.833380 Se\n0.187758 0.561054 0.832677 Se\n0.438946 0.812242 0.167323 Se\n0.993450 0.006550 0.500000 Se\n0.194891 0.805109 0.000000 Se\n0.383414 0.392462 0.344739 Se\n0.607538 0.616586 0.655261 Se\n0.377582 0.387989 0.647464 Se\n0.612011 0.622418 0.352536 Se\n0.007214 0.994196 0.898716 Se\n0.005804 0.992786 0.101284 Se\n",
"nsites": 69,
"nelements": 2,
"elements": [
"Tb",
"Se"
],
"chemical_system": "Se-Tb",
"density": 7.420687508608839,
"density_atomic": 0.041853269682320116,
"volume": 1648.6167155811809,
"volume_molar": 14.38869843553443,
"formula_full": "Tb24 Se45",
"formula_reduced": "Tb8Se15",
"formula_anonymous": "A8B15",
"energy": -404.19896309,
"energy_per_atom": -5.857955986811595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.95896309,
"band_gap": 0.3204000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.210000Z",
"spacegroup": 5
}
]
}