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{
"id": "jvasp-41829",
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{
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"structure_string": "Li10 Mn3 F16\n1.0\n5.979444 0.000091 0.000190\n-2.989421 1.726428 9.454963\n2.989643 -5.178348 -0.000085\nLi Mn F\n10 3 16\ndirect\n0.253989 0.746160 0.746092 Li\n0.746010 0.253839 0.253908 Li\n0.499997 -0.000002 0.499998 Li\n0.253914 0.253838 0.746008 Li\n0.500000 -0.000000 -0.000002 Li\n0.746080 0.746164 0.746093 Li\n0.746086 0.746161 0.253991 Li\n-0.000002 -0.000000 0.500000 Li\n0.253920 0.253836 0.253908 Li\n0.500000 0.500000 0.500000 Li\n0.192749 0.578223 0.192739 Mn\n-0.000000 0.000000 -0.000000 Mn\n0.807251 0.421776 0.807260 Mn\n0.627898 0.883687 0.627899 F\n0.879220 0.637631 0.879215 F\n0.840941 0.631818 0.395450 F\n0.604553 0.368172 0.604560 F\n0.372087 0.125699 0.876800 F\n0.604549 0.368180 0.159052 F\n0.372101 0.116312 0.372099 F\n0.123205 0.874295 0.627896 F\n0.627912 0.874301 0.123199 F\n0.395447 0.631827 0.395440 F\n0.159059 0.368181 0.604550 F\n0.120779 0.362368 0.120785 F\n0.876793 0.125705 0.372104 F\n0.123199 0.874296 0.123196 F\n0.395450 0.631820 0.840948 F\n0.876799 0.125703 0.876802 F\n",
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{
"id": "jvasp-11666",
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"updated_at": "2022-09-04T14:37:31.501446Z",
"structure_string": "Cr2 Co2 O8\n1.0\n4.910358 0.066127 -0.000007\n-1.838703 4.553597 0.000064\n0.000046 0.000037 6.077300\nCr Co O\n2 2 8\ndirect\n0.358159 0.641840 0.750000 Cr\n0.641846 0.358160 0.249999 Cr\n0.000000 0.000000 0.000000 Co\n0.000000 0.000001 0.500000 Co\n0.236489 0.763517 0.532237 O\n0.763515 0.236489 0.032238 O\n0.781002 0.734798 0.249997 O\n0.265204 0.219001 0.250000 O\n0.219001 0.265205 0.750002 O\n0.734798 0.781001 0.749999 O\n0.236488 0.763513 0.967761 O\n0.763513 0.236485 0.467761 O\n",
"nsites": 12,
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"spacegroup": 63
},
{
"id": "jvasp-41826",
"created_at": "2022-09-04T14:37:32.334042Z",
"updated_at": "2022-09-04T14:37:32.334062Z",
"structure_string": "Pr1 Ag1 Hg2\n1.0\n-0.000001 3.625784 3.625783\n3.625782 -0.000000 3.625782\n3.625783 3.625785 -0.000001\nPr Ag Hg\n1 1 2\ndirect\n0.750000 0.749999 0.750000 Pr\n0.249999 0.249999 0.249999 Ag\n0.000000 0.000000 0.000000 Hg\n0.500000 0.499999 0.500000 Hg\n",
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"density_atomic": 0.04195892866428787,
"volume": 95.33131868079569,
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},
{
"id": "jvasp-22032",
"created_at": "2022-09-04T14:37:32.337558Z",
"updated_at": "2022-09-04T14:37:32.337583Z",
"structure_string": "Ca8 Al16 S32\n1.0\n11.300830 0.036544 -3.105786\n-6.531989 9.221887 -3.105786\n-0.027403 -0.053201 11.735959\nCa Al S\n8 16 32\ndirect\n0.875000 0.125000 0.250000 Ca\n0.375000 0.625000 0.250000 Ca\n0.625000 0.375000 0.750000 Ca\n0.622976 0.872976 0.745951 Ca\n0.127025 0.377025 0.754049 Ca\n0.377025 0.127024 0.254049 Ca\n0.872975 0.622975 0.245950 Ca\n0.125000 0.875000 0.750000 Ca\n0.530445 0.638485 0.999800 Al\n0.638685 0.030644 0.500200 Al\n0.361515 0.469555 0.500200 Al\n0.969356 0.361315 0.999800 Al\n0.887611 0.864776 0.998899 Al\n0.361315 0.969356 0.499800 Al\n0.638485 0.530445 0.499800 Al\n0.030645 0.638685 0.000200 Al\n0.865877 0.388711 0.501100 Al\n0.135224 0.112389 0.501101 Al\n0.611289 0.134123 0.998899 Al\n0.112389 0.135224 0.001100 Al\n0.134124 0.611289 0.498899 Al\n0.864776 0.887611 0.498899 Al\n0.469555 0.361515 0.000200 Al\n0.388712 0.865877 0.001100 Al\n0.915455 0.415197 0.828839 S\n0.413385 0.413642 0.828839 S\n0.584803 0.084545 0.671161 S\n0.652515 0.340773 0.997787 S\n0.342988 0.154729 0.502213 S\n0.657012 0.845271 0.497786 S\n0.845271 0.657012 0.997786 S\n0.347485 0.659227 0.002213 S\n0.340774 0.652515 0.497787 S\n0.154729 0.342988 0.002213 S\n0.659227 0.347485 0.502213 S\n0.586358 0.586616 0.671161 S\n0.586616 0.586358 0.171160 S\n0.084545 0.584803 0.171161 S\n0.316353 0.155773 0.001831 S\n0.153941 0.814523 0.498169 S\n0.844227 0.683647 0.498169 S\n0.185478 0.846059 0.001831 S\n0.683647 0.844227 0.998169 S\n0.846059 0.185477 0.501830 S\n0.155773 0.316353 0.501831 S\n0.415197 0.915455 0.328839 S\n0.814522 0.153941 0.998169 S\n0.084145 0.083535 0.169924 S\n0.585779 0.086389 0.169923 S\n0.086389 0.585779 0.669924 S\n0.915855 0.916465 0.830076 S\n0.414221 0.913611 0.830076 S\n0.083535 0.084145 0.669924 S\n0.413642 0.413384 0.328839 S\n0.913611 0.414221 0.330076 S\n0.916465 0.915855 0.330076 S\n",
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],
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"density_atomic": 0.04582141976177602,
"volume": 1222.1358546099634,
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"formula_full": "Ca8 Al16 S32",
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"spacegroup": 70
},
{
"id": "jvasp-57789",
"created_at": "2022-09-04T14:37:32.354782Z",
"updated_at": "2022-09-04T14:37:32.354808Z",
"structure_string": "Sn1 Mo6 S8\n1.0\n6.570381 0.014807 0.049027\n0.048773 6.570216 0.049027\n0.014884 0.014808 6.570546\nSn Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sn\n0.227277 0.416791 0.561442 Mo\n0.583208 0.438559 0.772724 Mo\n0.438558 0.772724 0.583210 Mo\n0.561441 0.227278 0.416791 Mo\n0.416790 0.561442 0.227278 Mo\n0.772722 0.583210 0.438559 Mo\n0.758388 0.758390 0.758390 S\n0.874546 0.257079 0.620373 S\n0.257077 0.620372 0.874548 S\n0.620371 0.874548 0.257079 S\n0.125452 0.742923 0.379629 S\n0.742922 0.379629 0.125454 S\n0.241611 0.241611 0.241611 S\n0.379628 0.125453 0.742923 S\n",
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},
{
"id": "jvasp-23412",
"created_at": "2022-09-04T14:37:32.368414Z",
"updated_at": "2022-09-04T14:37:32.368444Z",
"structure_string": "Ca4 In4 Au4\n1.0\n4.621424 0.000000 0.000000\n-0.000000 7.328328 0.000000\n0.000000 0.000000 8.543682\nCa In Au\n4 4 4\ndirect\n0.749999 0.973130 0.685501 Ca\n0.250000 0.026871 0.314499 Ca\n0.749999 0.473130 0.814499 Ca\n0.250000 0.526871 0.185501 Ca\n0.749999 0.340114 0.437127 In\n0.250000 0.159886 0.937127 In\n0.250000 0.659887 0.562873 In\n0.749999 0.840114 0.062873 In\n0.250000 0.763672 0.880228 Au\n0.250000 0.263672 0.619772 Au\n0.749999 0.736328 0.380228 Au\n0.749999 0.236328 0.119772 Au\n",
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"density": 8.077116893462383,
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"volume": 289.3515345168053,
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"formula_full": "Ca4 In4 Au4",
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{
"id": "jvasp-41799",
"created_at": "2022-09-04T14:37:32.372652Z",
"updated_at": "2022-09-04T14:37:32.372665Z",
"structure_string": "Ti2 Mn1 Be1\n1.0\n0.000001 2.958595 2.958595\n2.958602 -0.000000 2.958596\n2.958602 2.958596 0.000001\nTi Mn Be\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500002 0.500000 0.500001 Ti\n0.750004 0.749997 0.749997 Mn\n0.250000 0.250000 0.250000 Be\n",
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},
{
"id": "jvasp-53070",
"created_at": "2022-09-04T14:37:32.374111Z",
"updated_at": "2022-09-04T14:37:32.374135Z",
"structure_string": "Ga11 N1 O15\n1.0\n5.863750 -0.001731 0.013416\n0.021676 5.962119 0.001835\n0.249609 0.022195 8.266133\nGa N O\n11 1 15\ndirect\n0.999648 0.256040 0.130259 Ga\n0.500213 0.237882 0.364119 Ga\n0.255633 0.758159 0.249950 Ga\n0.521656 0.496430 0.985391 Ga\n0.251387 0.248395 0.750257 Ga\n0.021554 0.745126 0.867211 Ga\n0.976716 0.007729 0.515388 Ga\n0.743755 0.757296 0.250774 Ga\n0.476799 0.751324 0.633789 Ga\n0.977100 0.494305 0.514346 Ga\n0.524495 0.008772 0.995072 Ga\n0.500141 0.976122 0.234717 N\n0.484803 0.490529 0.755416 O\n0.749582 0.744583 0.000945 O\n0.271238 0.739064 0.007636 O\n0.015966 0.488526 0.741821 O\n0.499787 0.512747 0.240780 O\n0.741459 0.256732 0.008162 O\n0.754420 0.750882 0.499236 O\n0.764945 0.251920 0.486054 O\n0.484570 0.006224 0.762900 O\n0.017693 0.005769 0.743589 O\n0.000013 0.985744 0.259412 O\n0.220695 0.749245 0.492619 O\n0.998932 0.526563 0.260691 O\n0.268303 0.254198 0.995284 O\n0.228506 0.249689 0.504190 O\n",
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{
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"updated_at": "2022-09-04T14:37:32.376051Z",
"structure_string": "Sr2 Zn2 Sn2\n1.0\n2.323967 -4.025229 0.000000\n2.323967 4.025229 -0.000000\n0.000000 0.000000 9.063060\nSr Zn Sn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.666668 0.333334 0.750000 Zn\n0.333334 0.666668 0.250000 Zn\n0.666668 0.333334 0.250000 Sn\n0.333334 0.666668 0.750000 Sn\n",
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],
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"volume": 169.56077800169143,
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"spacegroup": 194
},
{
"id": "jvasp-35774",
"created_at": "2022-09-04T14:37:32.387679Z",
"updated_at": "2022-09-04T14:37:32.387725Z",
"structure_string": "Ho1 Ni1 Bi1\n1.0\n3.227979 3.227979 0.000000\n3.227979 -0.000000 -3.227979\n0.000000 3.227979 -3.227979\nHo Ni Bi\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Ho\n0.750000 0.750000 0.750000 Ni\n0.000000 0.000000 0.000000 Bi\n",
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"volume": 67.27010379455727,
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},
{
"id": "jvasp-23084",
"created_at": "2022-09-04T14:37:32.389678Z",
"updated_at": "2022-09-04T14:37:32.389703Z",
"structure_string": "Mn4 Mo2 P24\n1.0\n5.548957 0.000000 1.574488\n2.035770 7.588837 3.390671\n-0.003809 -0.006361 10.578745\nMn Mo P\n4 2 24\ndirect\n0.628239 0.315552 0.045426 Mn\n0.989217 0.184448 0.454574 Mn\n0.371761 0.684448 0.954574 Mn\n0.010783 0.815552 0.545426 Mn\n0.695554 0.750000 0.250000 Mo\n0.304446 0.250000 0.750000 Mo\n0.299347 0.956023 0.166775 P\n0.422145 0.543978 0.333225 P\n0.001989 0.979264 0.664201 P\n0.645455 0.520736 0.835798 P\n0.998011 0.020736 0.335798 P\n0.354545 0.479264 0.164202 P\n0.668297 0.770722 0.996627 P\n0.435645 0.729279 0.503372 P\n0.331703 0.229278 0.003372 P\n0.050687 0.621254 0.924272 P\n0.923039 0.140363 0.925754 P\n0.010845 0.640363 0.425754 P\n0.076961 0.859638 0.074246 P\n0.023581 0.564663 0.740446 P\n0.328689 0.935338 0.759553 P\n0.976419 0.435338 0.259553 P\n0.671311 0.064662 0.240447 P\n0.577855 0.456023 0.666775 P\n0.700653 0.043978 0.833225 P\n0.403788 0.121253 0.424272 P\n0.949314 0.378747 0.075728 P\n0.596212 0.878747 0.575728 P\n0.989155 0.359638 0.574246 P\n0.564355 0.270722 0.496627 P\n",
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"formula_full": "Mn4 Mo2 P24",
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}
]
}