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{
"id": "jvasp-12868",
"created_at": "2022-09-04T14:38:30.839577Z",
"updated_at": "2022-09-04T14:38:30.839601Z",
"structure_string": "Tl12 Ag4 Te8\n1.0\n7.611935 0.000000 0.000000\n0.000000 8.889505 -4.441374\n0.000000 0.072065 11.190665\nTl Ag Te\n12 4 8\ndirect\n0.289781 0.332844 0.413751 Tl\n0.492329 0.963651 0.235283 Tl\n0.489848 0.512915 0.209253 Tl\n0.510153 0.487084 0.790748 Tl\n0.007671 0.463651 0.235283 Tl\n0.989848 0.987084 0.790748 Tl\n0.789781 0.167155 0.586249 Tl\n0.710220 0.667155 0.586249 Tl\n0.992330 0.536348 0.764717 Tl\n0.010152 0.012915 0.209253 Tl\n0.210220 0.832844 0.413752 Tl\n0.507671 0.036348 0.764717 Tl\n0.669419 0.175692 0.093658 Ag\n0.330582 0.824307 0.906343 Ag\n0.830582 0.675691 0.093658 Ag\n0.169419 0.324308 0.906343 Ag\n0.274744 0.147425 0.040115 Te\n0.229023 0.190394 0.626003 Te\n0.770977 0.809605 0.373997 Te\n0.270977 0.690394 0.626004 Te\n0.729024 0.309605 0.373997 Te\n0.225256 0.647424 0.040115 Te\n0.725256 0.852574 0.959885 Te\n0.774745 0.352575 0.959885 Te\n",
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{
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"structure_string": "Os2 Se4 Cl24\n1.0\n8.036220 0.023061 -2.712342\n-1.716603 7.850773 -2.712342\n-0.019690 -0.024533 12.049259\nOs Se Cl\n2 4 24\ndirect\n0.665006 0.665006 0.330011 Os\n0.415006 0.915006 0.830011 Os\n0.477798 0.036244 0.497417 Se\n0.786244 0.727797 0.997417 Se\n0.211173 0.269619 0.997417 Se\n0.019619 0.461173 0.497417 Se\n0.039725 0.861221 0.151482 Cl\n0.626552 0.788868 0.177843 Cl\n0.937551 0.627681 0.329960 Cl\n0.212820 0.028779 0.489653 Cl\n0.377681 0.187551 0.829960 Cl\n0.301724 0.951841 0.988672 Cl\n0.611221 0.289725 0.651482 Cl\n0.138976 0.801291 0.677843 Cl\n0.964962 0.136614 0.837189 Cl\n0.786830 0.936947 0.488672 Cl\n0.686947 0.036830 0.988672 Cl\n0.886614 0.214962 0.337189 Cl\n0.276833 0.460875 0.489653 Cl\n0.210876 0.526833 0.989653 Cl\n0.452279 0.642409 0.829961 Cl\n0.111757 0.290261 0.151482 Cl\n0.551291 0.388975 0.177843 Cl\n0.701842 0.551724 0.488672 Cl\n0.450574 0.122227 0.337189 Cl\n0.538868 0.876552 0.677843 Cl\n0.778779 0.462820 0.989653 Cl\n0.872227 0.700574 0.837189 Cl\n0.392409 0.702279 0.329960 Cl\n0.040261 0.361757 0.651482 Cl\n",
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{
"id": "jvasp-60886",
"created_at": "2022-09-04T14:35:45.223888Z",
"updated_at": "2022-09-04T14:35:45.223915Z",
"structure_string": "Mg6 Mn4 Al36\n1.0\n0.000000 7.241395 7.241395\n7.241395 -0.000000 7.241395\n7.241395 7.241395 -0.000000\nMg Mn Al\n6 4 36\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.874999 0.375000 0.874999 Mg\n0.125000 0.625000 0.125000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.209383 0.441679 0.674467 Al\n0.941679 0.709383 0.674467 Al\n0.790616 0.825532 0.325532 Al\n0.674467 0.174468 0.209383 Al\n0.674467 0.709383 0.941679 Al\n0.674467 0.441679 0.209383 Al\n0.941679 0.174468 0.674467 Al\n0.209383 0.174468 0.674467 Al\n0.941679 0.174468 0.209383 Al\n0.209383 0.174468 0.941679 Al\n0.674467 0.441679 0.674467 Al\n0.674467 0.709383 0.674467 Al\n0.674467 0.174468 0.941679 Al\n0.762431 0.262431 0.487568 Al\n0.325532 0.558320 0.790616 Al\n0.487568 0.987568 0.762431 Al\n0.487568 0.262431 0.762431 Al\n0.762431 0.987568 0.487568 Al\n0.487568 0.262431 0.487568 Al\n0.762431 0.987568 0.762431 Al\n0.237568 0.012431 0.512431 Al\n0.512431 0.737568 0.237568 Al\n0.512431 0.012431 0.237568 Al\n0.237568 0.737568 0.512431 Al\n0.512431 0.737568 0.512431 Al\n0.237568 0.012431 0.237568 Al\n0.325532 0.558320 0.325532 Al\n0.325532 0.290616 0.325532 Al\n0.790616 0.825532 0.058320 Al\n0.058320 0.825532 0.790616 Al\n0.790616 0.558320 0.325532 Al\n0.058320 0.290616 0.325532 Al\n0.325532 0.825532 0.790616 Al\n0.325532 0.825532 0.058320 Al\n0.325532 0.290616 0.058320 Al\n0.058320 0.825532 0.325532 Al\n",
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{
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"structure_string": "Na8 Al8 Si8 O32\n1.0\n9.684661 0.042899 -0.132646\n-4.807843 8.298762 0.286809\n-0.128208 0.253348 9.422414\nNa Al Si O\n8 8 8 32\ndirect\n0.496406 -0.060565 0.470928 Na\n0.465586 0.044958 0.973871 Na\n-0.009976 0.424487 0.965858 Na\n0.007727 0.593209 0.496709 Na\n0.443561 0.465056 0.455692 Na\n-0.008629 -0.013644 0.021997 Na\n0.569090 0.513708 0.983559 Na\n-0.015864 -0.007477 0.485103 Na\n0.756813 0.082387 0.196538 Al\n0.665146 0.315239 0.670678 Al\n0.323899 0.660525 0.158273 Al\n0.238048 0.934248 0.664644 Al\n0.323155 0.231298 0.184820 Al\n0.898833 0.647329 0.179054 Al\n0.133662 0.367984 0.680105 Al\n0.681029 0.764957 0.695876 Al\n0.669417 0.791699 0.242243 Si\n0.871338 0.667481 0.750375 Si\n0.124490 0.304720 0.263856 Si\n0.854234 0.138251 0.744774 Si\n0.329668 0.200842 0.757396 Si\n0.179435 0.850504 0.238693 Si\n0.350654 0.701742 0.822536 Si\n0.655711 0.323506 0.333160 Si\n0.283769 0.316283 0.656312 O\n0.828312 0.489113 0.310148 O\n0.051553 0.300298 0.430964 O\n0.527244 0.335942 0.222869 O\n0.949331 0.695192 0.920928 O\n0.316449 0.798805 0.268999 O\n0.961332 0.141510 0.216188 O\n0.146019 0.458223 0.501502 O\n0.032712 0.806942 0.669604 O\n0.842614 0.545537 0.013404 O\n0.817492 0.076291 0.927089 O\n0.516110 0.694899 0.808137 O\n0.844427 0.493241 0.702616 O\n0.669757 0.163114 0.303610 O\n0.121664 0.869872 0.400622 O\n0.260019 0.028265 0.155592 O\n0.268980 0.003662 0.478076 O\n0.193844 0.526786 0.794609 O\n0.351278 0.839903 0.708582 O\n0.747041 0.154774 0.012751 O\n0.594723 0.317359 0.495892 O\n0.718424 0.759808 0.417670 O\n0.296901 0.304663 0.007506 O\n0.489596 0.640027 0.212398 O\n0.521528 0.295162 0.796395 O\n0.149687 0.469031 0.174143 O\n0.588358 0.735635 0.519193 O\n0.834138 0.969947 0.688637 O\n0.229972 0.160699 0.912564 O\n0.700423 0.153591 0.689919 O\n0.800625 0.761870 0.161317 O\n0.342247 0.751114 0.985001 O\n",
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{
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"created_at": "2022-09-04T14:38:01.498356Z",
"updated_at": "2022-09-04T14:38:01.498381Z",
"structure_string": "In8 Te8 Cl8\n1.0\n7.168749 -0.141130 0.000000\n-0.421874 7.425980 0.000000\n0.000000 0.000000 14.258320\nIn Te Cl\n8 8 8\ndirect\n0.125797 0.793128 0.025362 In\n0.374204 0.206872 0.525362 In\n0.874204 0.206872 0.974638 In\n0.625797 0.793128 0.474638 In\n0.127008 0.815002 0.312886 In\n0.372993 0.184999 0.812886 In\n0.872993 0.184999 0.687114 In\n0.627008 0.815002 0.187114 In\n0.768850 0.594098 0.327245 Te\n0.731151 0.405902 0.827245 Te\n0.231151 0.405902 0.672755 Te\n0.268850 0.594098 0.172755 Te\n0.765639 0.163455 0.495791 Te\n0.734362 0.836546 0.995791 Te\n0.234362 0.836545 0.504209 Te\n0.265639 0.163455 0.004209 Te\n0.980981 0.064456 0.234524 Cl\n0.519020 0.935544 0.734524 Cl\n0.019020 0.935544 0.765476 Cl\n0.480980 0.064456 0.265476 Cl\n0.264871 0.387332 0.396204 Cl\n0.235129 0.612668 0.896204 Cl\n0.735130 0.612668 0.603796 Cl\n0.764871 0.387332 0.103796 Cl\n",
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{
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"created_at": "2022-09-04T14:38:39.967863Z",
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"structure_string": "Li1 Cu1 Au2\n1.0\n-8.439053 -0.000034 -4.872344\n-8.758862 -0.003863 5.426277\n-5.730798 8.560793 0.181519\nLi Cu Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Cu\n0.748410 -0.000000 -0.000000 Au\n0.251589 0.000001 0.000001 Au\n",
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{
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"created_at": "2022-09-04T14:37:16.771452Z",
"updated_at": "2022-09-04T14:37:16.771472Z",
"structure_string": "Ba4 Nd8 S16\n1.0\n4.229451 -0.000000 0.000000\n-0.000000 11.983170 0.000000\n0.000000 0.000000 14.921184\nBa Nd S\n4 8 16\ndirect\n0.750000 0.259405 0.657318 Ba\n0.250000 0.240595 0.157318 Ba\n0.750000 0.759405 0.842682 Ba\n0.250000 0.740595 0.342682 Ba\n0.250000 0.435491 0.891108 Nd\n0.750000 0.064509 0.391108 Nd\n0.750000 0.564509 0.108892 Nd\n0.250000 0.935491 0.608892 Nd\n0.750000 0.099923 0.899763 Nd\n0.250000 0.900077 0.100237 Nd\n0.750000 0.599923 0.600237 Nd\n0.250000 0.400077 0.399763 Nd\n0.750000 0.777571 0.182636 S\n0.250000 0.937036 0.915253 S\n0.750000 0.562964 0.415253 S\n0.250000 0.222429 0.817364 S\n0.750000 0.277571 0.317364 S\n0.250000 0.722429 0.682636 S\n0.250000 0.145505 0.511118 S\n0.250000 0.500872 0.219016 S\n0.250000 0.645505 0.988882 S\n0.750000 0.854495 0.488882 S\n0.250000 0.000872 0.280984 S\n0.750000 0.499128 0.780984 S\n0.750000 0.062964 0.084747 S\n0.750000 -0.000872 0.719016 S\n0.750000 0.354495 0.011118 S\n0.250000 0.437036 0.584747 S\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-Nd-S",
"density": 4.86648629217371,
"density_atomic": 0.037025337597069385,
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"formula_full": "Ba4 Nd8 S16",
"formula_reduced": "Ba(NdS2)2",
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"spacegroup": 62
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{
"id": "jvasp-96851",
"created_at": "2022-09-04T14:36:02.193611Z",
"updated_at": "2022-09-04T14:36:02.193640Z",
"structure_string": "Rb4 P4 Pb4 S16\n1.0\n6.512040 0.000000 0.000000\n0.000000 6.749466 0.000000\n0.000000 0.000000 17.177215\nRb P Pb S\n4 4 4 16\ndirect\n0.006652 0.004970 0.042111 Rb\n0.506652 0.495030 0.957889 Rb\n0.993348 0.504970 0.457889 Rb\n0.493348 0.995031 0.542111 Rb\n0.221038 0.011281 0.347475 P\n0.278962 0.988720 0.847476 P\n0.721038 0.488719 0.652525 P\n0.778962 0.511281 0.152525 P\n0.213678 0.524132 0.728972 Pb\n0.713678 0.975869 0.271028 Pb\n0.786322 0.024132 0.771029 Pb\n0.286322 0.475868 0.228972 Pb\n0.461800 0.492624 0.584854 S\n0.389907 0.758228 0.367277 S\n0.849740 0.533074 0.270313 S\n0.594716 0.749267 0.126118 S\n0.094716 0.750734 0.873882 S\n0.650260 0.466927 0.770313 S\n0.110093 0.241773 0.867277 S\n0.150260 0.033073 0.229687 S\n0.961800 0.007376 0.415146 S\n0.889907 0.741773 0.632723 S\n0.905284 0.250734 0.626119 S\n0.405284 0.249266 0.373882 S\n0.538199 0.992625 0.915146 S\n0.349740 0.966927 0.729687 S\n0.038200 0.507376 0.084854 S\n0.610093 0.258228 0.132723 S\n",
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"elements": [
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],
"chemical_system": "P-Pb-Rb-S",
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"density_atomic": 0.03708675252361791,
"volume": 754.986567836286,
"volume_molar": 16.237983512212153,
"formula_full": "Rb4 P4 Pb4 S16",
"formula_reduced": "RbPPbS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.4994966171428572,
"spacegroup": 19
},
{
"id": "jvasp-91383",
"created_at": "2022-09-04T14:36:31.342669Z",
"updated_at": "2022-09-04T14:36:31.342698Z",
"structure_string": "Ti2 Sn12 F32\n1.0\n7.552883 0.000000 0.000000\n-3.776441 9.012771 -0.068152\n0.000000 -0.002712 11.089981\nTi Sn F\n2 12 32\ndirect\n0.338017 0.000000 0.750000 Ti\n0.661983 0.000000 0.250000 Ti\n0.113139 0.417262 0.175528 Sn\n0.894766 0.141095 0.892017 Sn\n0.753672 0.858905 0.607983 Sn\n0.246327 0.141095 0.392017 Sn\n0.521269 0.293971 0.039313 Sn\n0.105234 0.858905 0.107984 Sn\n0.478731 0.706029 0.960687 Sn\n0.772702 0.293971 0.539313 Sn\n0.304122 0.417262 0.675528 Sn\n0.886861 0.582738 0.824472 Sn\n0.695878 0.582738 0.324472 Sn\n0.227298 0.706029 0.460687 Sn\n0.411309 0.857279 0.221064 F\n0.129064 0.257502 0.011192 F\n0.128438 0.257502 0.511192 F\n0.870936 0.742498 0.988808 F\n0.554028 0.142721 0.278937 F\n0.445972 0.857279 0.721063 F\n0.314520 0.944487 0.914568 F\n0.090802 0.855869 0.714838 F\n0.234933 0.144131 0.785162 F\n0.909198 0.144131 0.285162 F\n0.765067 0.855869 0.214838 F\n0.370031 0.055513 0.585432 F\n0.871562 0.742498 0.488808 F\n0.588691 0.142721 0.778936 F\n0.719705 0.445147 0.160732 F\n0.505007 0.319760 0.458162 F\n0.280294 0.554853 0.839268 F\n0.725443 0.445148 0.660732 F\n0.814753 0.319760 0.958162 F\n0.494993 0.680240 0.541838 F\n0.185247 0.680240 0.041838 F\n0.629968 0.944487 0.414568 F\n0.592224 0.472506 0.905461 F\n0.119718 0.527494 0.594538 F\n0.407776 0.527494 0.094539 F\n0.880282 0.472506 0.405462 F\n0.003241 0.300355 0.746067 F\n0.702886 0.699645 0.753933 F\n0.996759 0.699645 0.253933 F\n0.297114 0.300355 0.246067 F\n0.274557 0.554853 0.339268 F\n0.685480 0.055513 0.085432 F\n",
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],
"chemical_system": "F-Sn-Ti",
"density": 4.681241386338451,
"density_atomic": 0.060933586207821216,
"volume": 754.920280633271,
"volume_molar": 9.883122157722303,
"formula_full": "Ti2 Sn12 F32",
"formula_reduced": "TiSn6F16",
"formula_anonymous": "AB6C16",
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"spacegroup": 15
}
]
}