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{
"id": "jvasp-90227",
"created_at": "2022-09-04T14:35:55.265466Z",
"updated_at": "2022-09-04T14:35:55.265494Z",
"structure_string": "Tc1 Br6 O2\n1.0\n-4.757573 -4.757573 0.000000\n-4.757573 -0.000000 -4.757573\n0.000000 -4.757573 -4.757573\nTc Br O\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Tc\n0.745822 0.254178 0.254178 Br\n0.745822 0.254178 0.745822 Br\n0.745822 0.745822 0.254178 Br\n0.254178 0.745822 0.745822 Br\n0.254178 0.745822 0.254178 Br\n0.254178 0.254178 0.745822 Br\n0.250000 0.250000 0.250000 O\n0.749999 0.749999 0.749999 O\n",
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{
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"structure_string": "Tl2 In10 S14\n1.0\n0.000000 9.220332 -0.011768\n3.941399 0.000000 0.000000\n0.000000 -3.720690 -17.114957\nTl In S\n2 10 14\ndirect\n0.974213 0.250000 0.274780 Tl\n0.025787 0.750000 0.725221 Tl\n0.565864 0.250000 0.119583 In\n0.476509 0.750000 0.397466 In\n0.827652 0.250000 0.467548 In\n0.319705 0.250000 0.188858 In\n0.680295 0.750000 0.811143 In\n0.434136 0.750000 0.880417 In\n0.854883 0.750000 0.045853 In\n0.523491 0.250000 0.602534 In\n0.145117 0.250000 0.954148 In\n0.172348 0.750000 0.532453 In\n0.739684 0.250000 0.728119 S\n0.335718 0.750000 0.006670 S\n0.614995 0.250000 0.347203 S\n0.385005 0.750000 0.652797 S\n0.035785 0.250000 0.588909 S\n0.742895 0.750000 0.172456 S\n0.964215 0.750000 0.411091 S\n0.669641 0.750000 0.532994 S\n0.056912 0.250000 0.090154 S\n0.664282 0.250000 0.993331 S\n0.330359 0.250000 0.467007 S\n0.257105 0.250000 0.827544 S\n0.260316 0.750000 0.271881 S\n0.943088 0.750000 0.909846 S\n",
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"volume": 622.1473521651666,
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"formula_full": "Tl2 In10 S14",
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{
"id": "jvasp-33954",
"created_at": "2022-09-04T14:38:39.254132Z",
"updated_at": "2022-09-04T14:38:39.254167Z",
"structure_string": "Te8 Mo6 S4\n1.0\n0.347635 5.918669 -0.000199\n-4.965761 3.261222 0.074938\n-1.765140 3.073510 14.138676\nTe Mo S\n8 6 4\ndirect\n0.898643 0.189290 0.388730 Te\n0.358521 0.032598 0.877057 Te\n0.643308 0.977392 0.111269 Te\n0.434845 0.134047 0.622945 Te\n0.023360 0.689259 0.888732 Te\n0.231830 0.532615 0.377052 Te\n0.308150 0.634067 0.122948 Te\n0.768022 0.477392 0.611269 Te\n0.270076 0.934380 0.249251 Mo\n0.747913 0.083330 0.750000 Mo\n0.918751 0.583342 0.250000 Mo\n0.396582 0.732293 0.750750 Mo\n0.620369 0.232303 0.250749 Mo\n0.046301 0.434357 0.749250 Mo\n0.700989 0.373182 0.853227 S\n0.094064 0.793469 0.646775 S\n0.572595 0.873204 0.353223 S\n0.965671 0.293487 0.146775 S\n",
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"chemical_system": "Mo-S-Te",
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"density_atomic": 0.04179110385792489,
"volume": 430.71367679575286,
"volume_molar": 14.410102160673164,
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"spacegroup": 15
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{
"id": "jvasp-40050",
"created_at": "2022-09-04T14:37:50.244196Z",
"updated_at": "2022-09-04T14:37:50.244217Z",
"structure_string": "Ho1 Mg3\n1.0\n0.000000 3.630624 3.630624\n3.630624 0.000000 3.630624\n3.630624 3.630624 0.000000\nHo Mg\n1 3\ndirect\n0.749999 0.749999 0.749999 Ho\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.499999 0.499999 0.499999 Mg\n",
"nsites": 4,
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"elements": [
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"formula_full": "Ho1 Mg3",
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"spacegroup": 225
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{
"id": "jvasp-95753",
"created_at": "2022-09-04T14:36:05.219079Z",
"updated_at": "2022-09-04T14:36:05.219112Z",
"structure_string": "Ga1 Te4 Mo4 Se4\n1.0\n6.586432 -0.000000 3.802679\n2.195477 6.209748 3.802679\n-0.000000 0.000000 7.605357\nGa Te Mo Se\n1 4 4 4\ndirect\n0.000000 0.000000 0.000000 Ga\n0.137695 0.137696 0.137696 Te\n0.586914 0.137696 0.137696 Te\n0.137696 0.586915 0.137696 Te\n0.137695 0.137696 0.586915 Te\n0.404525 0.786425 0.404525 Mo\n0.404525 0.404525 0.404525 Mo\n0.404525 0.404525 0.786426 Mo\n0.786425 0.404525 0.404526 Mo\n0.631525 0.105422 0.631526 Se\n0.631526 0.631526 0.631526 Se\n0.631526 0.631526 0.105423 Se\n0.105423 0.631526 0.631526 Se\n",
"nsites": 13,
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"density": 6.831581901344104,
"density_atomic": 0.041792616205892995,
"volume": 311.05973208173856,
"volume_molar": 14.409580702800902,
"formula_full": "Ga1 Te4 Mo4 Se4",
"formula_reduced": "GaTe4(MoSe)4",
"formula_anonymous": "AB4C4D4",
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{
"id": "jvasp-38034",
"created_at": "2022-09-04T14:37:56.847447Z",
"updated_at": "2022-09-04T14:37:56.847467Z",
"structure_string": "Rb2 S1 Cl6 F1\n1.0\n-0.000000 4.927394 4.927394\n4.927394 0.000000 4.927394\n4.927394 4.927394 -0.000000\nRb S Cl F\n2 1 6 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.749999 0.749999 0.749999 Rb\n0.000000 0.000000 0.000000 S\n0.234863 0.765136 0.765136 Cl\n0.234863 0.765136 0.234863 Cl\n0.765136 0.234863 0.765136 Cl\n0.765136 0.765136 0.234863 Cl\n0.234863 0.234863 0.765136 Cl\n0.765136 0.234863 0.234863 Cl\n0.500000 0.500000 0.500000 F\n",
"nsites": 10,
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"F"
],
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"density": 3.016989911715409,
"density_atomic": 0.04179440369800767,
"volume": 239.2664834329649,
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"formula_full": "Rb2 S1 Cl6 F1",
"formula_reduced": "Rb2SCl6F",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-37082",
"created_at": "2022-09-04T14:38:02.852015Z",
"updated_at": "2022-09-04T14:38:02.852045Z",
"structure_string": "Tb2 Au2\n1.0\n-3.753401 0.000000 0.000000\n0.000000 0.000000 -4.644534\n-1.876701 -5.489800 0.000000\nTb Au\n2 2\ndirect\n0.137990 0.749999 0.724021 Tb\n0.862010 0.250000 0.275980 Tb\n0.409534 0.749999 0.180932 Au\n0.590465 0.250000 0.819068 Au\n",
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},
{
"id": "jvasp-9170",
"created_at": "2022-09-04T14:38:31.733562Z",
"updated_at": "2022-09-04T14:38:31.733592Z",
"structure_string": "P8 S10\n1.0\n0.000000 6.352534 -0.134281\n10.906021 0.000000 0.000000\n0.000000 -2.543955 -6.161922\nP S\n8 10\ndirect\n0.679690 0.000128 0.403205 P\n0.320308 0.500128 0.596794 P\n0.449946 0.867151 0.497899 P\n0.550052 0.367151 0.502101 P\n0.754275 0.741127 0.580240 P\n0.245724 0.241127 0.419759 P\n0.478191 0.759200 0.046955 P\n0.521808 0.259200 0.953045 P\n0.035987 0.397183 0.367022 S\n0.964011 0.897183 0.632978 S\n0.273798 0.151980 0.710855 S\n0.726200 0.651980 0.289145 S\n0.634460 0.936218 0.085392 S\n0.240949 0.789715 0.208159 S\n0.365538 0.436218 0.914608 S\n0.850252 0.618299 0.809711 S\n0.759049 0.289715 0.791840 S\n0.149747 0.118299 0.190288 S\n",
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{
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"created_at": "2022-09-04T14:38:02.089721Z",
"updated_at": "2022-09-04T14:38:02.089752Z",
"structure_string": "Dy2 Zn1 Hg1\n1.0\n0.000000 3.630353 3.630353\n3.630353 0.000000 3.630353\n3.630353 3.630353 0.000000\nDy Zn Hg\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.750000 0.750000 0.750000 Zn\n0.250000 0.250000 0.250000 Hg\n",
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{
"id": "jvasp-34002",
"created_at": "2022-09-04T14:38:36.597924Z",
"updated_at": "2022-09-04T14:38:36.597948Z",
"structure_string": "Te8 Mo6 S4\n1.0\n-0.343285 -5.924332 0.038155\n-0.059375 -0.090716 14.106100\n-4.963522 3.268475 0.000116\nTe Mo S\n8 6 4\ndirect\n0.670675 0.111226 0.695903 Te\n0.995989 0.888772 0.637436 Te\n0.995989 0.388774 0.358555 Te\n0.326122 0.877081 0.306252 Te\n0.326125 0.377084 0.019880 Te\n0.340539 0.122917 0.027080 Te\n0.340539 0.622919 0.313450 Te\n0.670681 0.611226 0.974771 Te\n0.333335 0.250000 0.374993 Mo\n0.684403 0.750888 0.659783 Mo\n0.684407 0.250887 0.024624 Mo\n0.982259 0.749112 0.308711 Mo\n0.982260 0.249112 0.673547 Mo\n0.333334 0.750000 0.958342 Mo\n0.662874 0.853254 0.974478 S\n0.003790 0.646746 0.644928 S\n0.003795 0.146743 0.358858 S\n0.662878 0.353256 0.688406 S\n",
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{
"id": "jvasp-8587",
"created_at": "2022-09-04T14:36:34.121668Z",
"updated_at": "2022-09-04T14:36:34.121696Z",
"structure_string": "Tb2 Cl6\n1.0\n3.825907 0.000000 0.000000\n-1.912954 5.884729 -0.000000\n-0.000000 -0.000000 8.499868\nTb Cl\n2 6\ndirect\n0.757236 0.514471 0.250000 Tb\n0.242766 0.485530 0.750000 Tb\n0.147038 0.294075 0.066071 Cl\n0.852964 0.705925 0.933930 Cl\n0.583722 0.167442 0.750000 Cl\n0.416280 0.832558 0.250000 Cl\n0.147038 0.294075 0.433930 Cl\n0.852964 0.705925 0.566071 Cl\n",
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}
]
}