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{
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{
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{
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{
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"structure_string": "Al2 Hg1 Se4\n1.0\n-2.940321 2.940321 5.461965\n2.940321 -2.940321 5.461965\n2.940321 2.940321 -5.461965\nAl Hg Se\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Hg\n0.865511 0.408139 0.997393 Se\n0.410746 0.868118 0.002607 Se\n0.591861 0.589254 0.457372 Se\n0.131882 0.134489 0.542628 Se\n",
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{
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{
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"created_at": "2022-09-04T14:42:11.223535Z",
"structure_string": "In11 Cu9 Se20\n1.0\n-6.625764 6.625764 5.987731\n6.625764 -6.625764 5.987731\n6.625764 6.625764 -5.987731\nIn Cu Se\n11 9 20\ndirect\n0.500000 0.500000 0.000000 In\n0.594798 0.187077 0.792884 In\n0.041358 0.348028 0.903134 In\n0.812923 0.605807 0.407721 In\n0.250000 0.750000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.444893 0.138224 0.096866 In\n0.198086 0.405202 0.592279 In\n0.651972 0.555107 0.693331 In\n0.394193 0.801914 0.207116 In\n0.861776 0.958642 0.306669 In\n0.699897 0.900057 0.600504 Cu\n0.900607 0.300103 0.200159 Cu\n0.099943 0.700447 0.799841 Cu\n0.147961 0.039992 0.696719 Cu\n0.299553 0.099393 0.399496 Cu\n0.343273 0.451241 0.303281 Cu\n0.548759 0.852039 0.892031 Cu\n0.750000 0.250000 0.500000 Cu\n0.960008 0.656727 0.107969 Cu\n0.768198 0.159401 0.678080 Se\n0.971028 0.561004 0.280435 Se\n0.438996 0.719431 0.410024 Se\n0.880598 0.887053 0.520193 Se\n0.309407 0.028972 0.589976 Se\n0.167803 0.959605 0.880283 Se\n0.639595 0.119402 0.006455 Se\n0.079322 0.287520 0.119717 Se\n0.513871 0.422254 0.210601 Se\n0.366861 0.360405 0.479807 Se\n0.840599 0.518678 0.608796 Se\n0.280569 0.690593 0.719565 Se\n0.712480 0.832197 0.791802 Se\n0.577746 0.788347 0.091617 Se\n0.040395 0.920678 0.208198 Se\n0.481322 0.090118 0.321920 Se\n0.909882 0.231802 0.391204 Se\n0.211653 0.303270 0.789399 Se\n0.696730 0.486129 0.908383 Se\n0.112947 0.633139 0.993545 Se\n",
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{
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"structure_string": "V2 I6\n1.0\n10.693289 0.074880 -0.000014\n-5.281532 9.153811 0.000057\n-0.000005 0.000021 3.680141\nV I\n2 6\ndirect\n0.336015 0.667872 0.749999 V\n0.663660 0.332027 0.250008 V\n0.217322 0.438978 0.250003 I\n0.561256 0.780756 0.249998 I\n0.217329 0.778608 0.250005 I\n0.782972 0.561202 0.749992 I\n0.438782 0.219124 0.749995 I\n0.782664 0.221434 0.750000 I\n",
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{
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"structure_string": "Tl4 Fe4 Br12\n1.0\n3.984787 0.000000 0.000000\n0.000000 9.428482 0.000000\n0.000000 0.000000 15.382907\nTl Fe Br\n4 4 12\ndirect\n0.750000 0.057243 0.672533 Tl\n0.250000 0.942757 0.327467 Tl\n0.750000 0.557243 0.827467 Tl\n0.250000 0.442757 0.172533 Tl\n0.750000 0.343078 0.446438 Fe\n0.250000 0.656922 0.553562 Fe\n0.750000 0.843078 0.053562 Fe\n0.250000 0.156922 0.946438 Fe\n0.750000 0.319712 0.002196 Br\n0.250000 0.680288 0.997804 Br\n0.750000 0.819712 0.497804 Br\n0.250000 0.180288 0.502196 Br\n0.750000 0.227722 0.296893 Br\n0.250000 0.772278 0.703107 Br\n0.750000 0.727722 0.203107 Br\n0.250000 0.272278 0.796893 Br\n0.750000 0.478487 0.598134 Br\n0.250000 0.521513 0.401866 Br\n0.750000 0.978487 0.901866 Br\n0.250000 0.021513 0.098134 Br\n",
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{
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{
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"structure_string": "Fe4 P4 Cl32\n1.0\n6.337797 0.000000 0.000000\n0.000000 13.969800 0.000000\n0.000000 0.000000 14.401930\nFe P Cl\n4 4 32\ndirect\n0.273460 0.026440 0.250000 Fe\n0.273460 0.473560 0.750000 Fe\n0.726540 0.526440 0.250000 Fe\n0.726540 0.973560 0.750000 Fe\n0.954830 0.250000 0.000000 P\n0.045170 0.750000 0.500000 P\n0.045170 0.750000 0.000000 P\n0.954830 0.250000 0.500000 P\n0.402735 0.961952 0.121980 Cl\n0.402735 0.538048 0.878020 Cl\n0.597265 0.461952 0.378020 Cl\n0.597265 0.038048 0.621980 Cl\n0.597265 0.038048 0.878020 Cl\n0.597265 0.461952 0.121980 Cl\n0.402735 0.538048 0.621980 Cl\n0.402735 0.961952 0.378020 Cl\n0.341637 0.182925 0.250000 Cl\n0.341637 0.317075 0.750000 Cl\n0.658363 0.682925 0.250000 Cl\n0.658363 0.817075 0.750000 Cl\n0.929715 0.003727 0.250000 Cl\n0.929715 0.496273 0.750000 Cl\n0.070285 0.503727 0.250000 Cl\n0.070285 0.996273 0.750000 Cl\n0.134603 0.351584 0.050251 Cl\n0.134603 0.148416 0.949749 Cl\n0.865397 0.851584 0.449749 Cl\n0.865397 0.648416 0.550251 Cl\n0.865397 0.648416 0.949749 Cl\n0.865397 0.851584 0.050251 Cl\n0.134603 0.148416 0.550251 Cl\n0.134603 0.351584 0.449749 Cl\n0.775008 0.198087 0.098563 Cl\n0.775008 0.301913 0.901437 Cl\n0.224992 0.698087 0.401437 Cl\n0.224992 0.801913 0.598563 Cl\n0.224992 0.801913 0.901437 Cl\n0.224992 0.698087 0.098563 Cl\n0.775008 0.301913 0.598563 Cl\n0.775008 0.198087 0.401437 Cl\n",
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{
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"structure_string": "Ba8 Y8 I40\n1.0\n11.742243 0.000000 0.000000\n0.000000 13.921380 0.000000\n0.000000 12.715172 15.834212\nBa Y I\n8 8 40\ndirect\n0.717394 0.331757 0.860572 Ba\n0.733975 0.798604 0.461320 Ba\n0.217394 0.668243 0.639428 Ba\n0.233975 0.201396 0.038680 Ba\n0.766025 0.798604 0.961320 Ba\n0.782606 0.331757 0.360572 Ba\n0.266025 0.201396 0.538680 Ba\n0.282606 0.668243 0.139428 Ba\n0.191762 0.212399 0.807159 Y\n0.221789 0.790991 0.335981 Y\n0.721789 0.209009 0.164019 Y\n0.691762 0.787601 0.692841 Y\n0.308238 0.212399 0.307159 Y\n0.278211 0.790991 0.835981 Y\n0.778211 0.209009 0.664019 Y\n0.808238 0.787601 0.192841 Y\n0.230626 0.419659 0.626062 I\n0.818500 0.009403 0.007557 I\n0.780179 0.444582 0.639422 I\n0.399325 0.282679 0.857033 I\n0.367972 0.902198 0.182194 I\n0.025089 0.889014 0.207582 I\n0.049711 0.371294 0.830292 I\n0.410362 0.736101 0.453572 I\n0.042723 0.728873 0.465688 I\n0.686179 0.933125 0.238497 I\n0.549711 0.628706 0.669708 I\n0.186179 0.066875 0.261503 I\n0.542723 0.271127 0.034312 I\n0.910362 0.263899 0.046428 I\n0.899325 0.717321 0.642967 I\n0.280179 0.555418 0.860578 I\n0.525089 0.110986 0.292418 I\n0.867972 0.097802 0.317806 I\n0.730626 0.580341 0.873938 I\n0.318500 0.990597 0.492443 I\n0.681500 0.009403 0.507557 I\n0.269374 0.419659 0.126062 I\n0.132028 0.902198 0.682194 I\n0.474911 0.889014 0.707582 I\n0.719821 0.444582 0.139422 I\n0.100675 0.282679 0.357033 I\n0.089638 0.736101 0.953572 I\n0.457277 0.728873 0.965688 I\n0.813821 0.933125 0.738497 I\n0.450289 0.371294 0.330292 I\n0.313821 0.066875 0.761503 I\n0.957277 0.271127 0.534312 I\n0.589638 0.263899 0.546428 I\n0.950289 0.628706 0.169708 I\n0.974911 0.110986 0.792418 I\n0.632028 0.097802 0.817806 I\n0.600675 0.717321 0.142967 I\n0.219821 0.555418 0.360578 I\n0.181500 0.990597 0.992443 I\n0.769374 0.580341 0.373938 I\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-I-Y",
"density": 4.417625867930243,
"density_atomic": 0.021635065774358034,
"volume": 2588.390559291547,
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"formula_full": "Ba8 Y8 I40",
"formula_reduced": "BaYI5",
"formula_anonymous": "ABC5",
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"formation_energy": null,
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"energy_uncorrected": -212.83866585,
"band_gap": 2.5475,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.833000Z",
"spacegroup": 14
},
{
"id": "mp-1233",
"created_at": "2022-09-04T14:43:17.227606Z",
"structure_string": "Cu12 Sn10\n1.0\n3.716068 5.546681 0.000000\n-3.716068 5.546681 0.000000\n0.000000 1.514869 9.742487\nCu Sn\n12 10\ndirect\n0.371479 0.426400 0.702394 Cu\n0.573600 0.628521 0.797606 Cu\n0.628521 0.573600 0.297606 Cu\n0.426400 0.371479 0.202394 Cu\n0.198004 0.189082 0.110072 Cu\n0.810918 0.801996 0.389928 Cu\n0.801996 0.810918 0.889928 Cu\n0.189082 0.198004 0.610072 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.159656 0.840344 0.750000 Cu\n0.840344 0.159656 0.250000 Cu\n0.771703 0.446390 0.029559 Sn\n0.553610 0.228297 0.470441 Sn\n0.228297 0.553610 0.970441 Sn\n0.446390 0.771703 0.529559 Sn\n0.368800 0.058816 0.857808 Sn\n0.941184 0.631200 0.642192 Sn\n0.631200 0.941184 0.142192 Sn\n0.058816 0.368800 0.357808 Sn\n0.799676 0.200324 0.750000 Sn\n0.200324 0.799676 0.250000 Sn\n",
"nsites": 22,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cu-Sn",
"density": 8.061011197080534,
"density_atomic": 0.05477797937773935,
"volume": 401.6212399565134,
"volume_molar": 10.993725632835728,
"formula_full": "Cu12 Sn10",
"formula_reduced": "Cu6Sn5",
"formula_anonymous": "A5B6",
"energy": -89.57514370000001,
"energy_per_atom": -4.071597440909091,
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"formation_energy": null,
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"energy_uncorrected": -89.57514370000001,
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"updated_at": "2021-11-28T01:36:13.663000Z",
"spacegroup": 15
}
]
}