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{
"id": "jvasp-38597",
"created_at": "2022-09-04T14:37:43.237509Z",
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"structure_string": "K6 Co2\n1.0\n4.009236 -6.944201 0.000000\n4.009236 6.944201 0.000000\n-0.000000 -0.000000 5.963837\nK Co\n6 2\ndirect\n0.180763 0.819238 0.750000 K\n0.638475 0.819238 0.750000 K\n0.180763 0.361526 0.750000 K\n0.819238 0.180763 0.250000 K\n0.361526 0.180763 0.250000 K\n0.819238 0.638475 0.250000 K\n0.333333 0.666667 0.250000 Co\n0.666667 0.333333 0.750000 Co\n",
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{
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"structure_string": "Li4 Cr3 Sn3 Sb2 O16\n1.0\n6.147617 -0.021813 0.033715\n-3.092700 5.356767 -0.000010\n0.052603 0.030356 10.106848\nLi Cr Sn Sb O\n4 3 3 2 16\ndirect\n0.345584 0.672807 0.891477 Li\n0.977576 0.988798 0.991164 Li\n0.980697 0.990357 0.499888 Li\n0.669474 0.334747 0.397357 Li\n0.661427 0.830725 0.215451 Cr\n0.832331 0.661927 0.717082 Cr\n0.832330 0.170427 0.717081 Cr\n0.167884 0.336105 0.215753 Sn\n0.335745 0.167884 0.716401 Sn\n0.167887 0.831807 0.215754 Sn\n0.345146 0.672584 0.506042 Sb\n0.679874 0.339950 0.988910 Sb\n0.305526 0.152771 0.093724 O\n0.840804 0.699023 0.103228 O\n0.678238 0.339128 0.611259 O\n0.526649 0.032377 0.833351 O\n0.526651 0.494299 0.833352 O\n0.693463 0.846740 0.613711 O\n0.497365 0.522269 0.325840 O\n0.017976 0.509003 0.331686 O\n0.143951 0.303076 0.602296 O\n0.987662 0.993845 0.813044 O\n0.987045 0.993538 0.318450 O\n0.344356 0.672185 0.103779 O\n0.972258 0.486142 0.820392 O\n0.143949 0.840895 0.602296 O\n0.497363 0.975119 0.325843 O\n0.840798 0.141799 0.103229 O\n",
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"formula_full": "Li4 Cr3 Sn3 Sb2 O16",
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{
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"created_at": "2022-09-04T14:37:33.406568Z",
"updated_at": "2022-09-04T14:37:33.406589Z",
"structure_string": "K4 Al4 F16\n1.0\n0.000000 6.445126 -0.012406\n7.290311 0.000000 0.000000\n0.000000 -2.135504 -7.065242\nK Al F\n4 4 16\ndirect\n0.534994 0.250000 0.134575 K\n0.549936 0.250000 0.636553 K\n0.465008 0.750000 0.865425 K\n0.450065 0.750000 0.363447 K\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.714125 0.034724 0.422965 F\n0.002870 0.965918 0.250714 F\n0.997131 0.465918 0.749286 F\n0.997131 0.034082 0.749286 F\n0.285877 0.965276 0.577036 F\n0.285877 0.534724 0.577036 F\n0.054120 0.250000 0.045535 F\n0.002870 0.534082 0.250714 F\n0.715872 0.460175 0.934724 F\n0.945881 0.750000 0.954465 F\n0.284130 0.539825 0.065276 F\n0.714125 0.465276 0.422965 F\n0.715872 0.039825 0.934724 F\n0.047096 0.250000 0.479175 F\n0.284130 0.960175 0.065276 F\n0.952906 0.750000 0.520825 F\n",
"nsites": 24,
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{
"id": "jvasp-34440",
"created_at": "2022-09-04T14:38:15.565840Z",
"updated_at": "2022-09-04T14:38:15.565871Z",
"structure_string": "Dy4 Cu4 S8\n1.0\n3.957004 0.000000 0.000000\n-0.000000 6.265495 0.000000\n0.000000 0.000000 13.398867\nDy Cu S\n4 4 8\ndirect\n0.250000 -0.000393 0.633586 Dy\n0.749999 0.499607 0.866414 Dy\n0.749999 0.000393 0.366414 Dy\n0.250000 0.500392 0.133586 Dy\n0.250000 0.376555 0.453698 Cu\n0.749999 0.623444 0.546302 Cu\n0.250000 0.123444 0.953699 Cu\n0.749999 0.876555 0.046302 Cu\n0.749999 0.245158 0.540370 S\n0.749999 0.761255 0.705895 S\n0.250000 0.754841 0.459630 S\n0.749999 0.254841 0.040370 S\n0.250000 0.238745 0.294105 S\n0.250000 0.745158 0.959630 S\n0.250000 0.261255 0.794105 S\n0.749999 0.738744 0.205895 S\n",
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{
"id": "jvasp-38087",
"created_at": "2022-09-04T14:38:01.704446Z",
"updated_at": "2022-09-04T14:38:01.704474Z",
"structure_string": "Rb2 Tl1 In1 Cl6\n1.0\n-0.000000 5.497073 5.497073\n5.497073 -0.000000 5.497073\n5.497073 5.497073 0.000000\nRb Tl In Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.230254 0.769746 0.769746 Cl\n0.230254 0.769746 0.230254 Cl\n0.769746 0.230254 0.769746 Cl\n0.769746 0.769746 0.230254 Cl\n0.230254 0.230254 0.769746 Cl\n0.769746 0.230254 0.230254 Cl\n",
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"volume": 332.21903217170393,
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"formula_full": "Rb2 Tl1 In1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-111411",
"created_at": "2022-09-04T14:38:40.270359Z",
"updated_at": "2022-09-04T14:38:40.270379Z",
"structure_string": "Sm8 Al4\n1.0\n5.180500 0.000000 0.000000\n0.000000 6.622157 0.000000\n0.000000 0.000000 9.684291\nSm Al\n8 4\ndirect\n0.250000 0.191248 0.923897 Sm\n0.250000 0.691249 0.576103 Sm\n0.750000 0.808752 0.076103 Sm\n0.750000 0.308752 0.423897 Sm\n0.250000 0.024805 0.292817 Sm\n0.250000 0.524805 0.207183 Sm\n0.750000 0.975196 0.707183 Sm\n0.750000 0.475196 0.792817 Sm\n0.250000 0.209706 0.601392 Al\n0.250000 0.709707 0.898607 Al\n0.750000 0.790294 0.398607 Al\n0.750000 0.290294 0.101392 Al\n",
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{
"id": "jvasp-19166",
"created_at": "2022-09-04T14:38:36.581548Z",
"updated_at": "2022-09-04T14:38:36.581577Z",
"structure_string": "Mg4 Ta4 Sn2 O16\n1.0\n-5.293614 0.001119 0.011148\n-0.000528 -6.029496 -0.001957\n0.328042 3.015201 10.409364\nMg Ta Sn O\n4 4 2 16\ndirect\n0.243480 0.870220 0.459740 Mg\n0.255517 0.410617 0.540244 Mg\n0.755563 0.128940 0.540204 Mg\n0.743519 0.588532 0.459697 Mg\n0.269018 0.042271 0.745441 Ta\n0.230009 0.296260 0.254564 Ta\n0.730030 0.956865 0.254503 Ta\n0.769045 0.702872 0.745382 Ta\n0.749517 0.305905 0.000525 Sn\n0.249543 0.693192 0.999411 Sn\n0.119803 0.157330 0.607010 O\n0.379257 0.550121 0.392948 O\n0.879237 0.841823 0.392941 O\n0.619783 0.449038 0.606989 O\n0.947291 0.301449 0.383170 O\n0.551835 0.918618 0.616898 O\n0.884498 0.547025 0.860215 O\n0.037280 0.999112 0.168334 O\n0.114549 0.452064 0.139710 O\n0.384167 0.313230 0.860286 O\n0.461561 0.831092 0.831609 O\n0.051768 0.697710 0.616780 O\n0.537513 0.168060 0.168343 O\n0.961793 0.000009 0.831627 O\n0.614872 0.685912 0.139659 O\n0.447210 0.080540 0.383048 O\n",
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{
"id": "jvasp-48330",
"created_at": "2022-09-04T14:36:14.485746Z",
"updated_at": "2022-09-04T14:36:14.485773Z",
"structure_string": "Na6 Li2 Mn2 B2 P2 O14\n1.0\n0.000000 5.122899 0.112130\n6.513906 0.000000 0.000000\n0.000000 -0.576811 -9.972217\nNa Li Mn B P O\n6 2 2 2 2 14\ndirect\n0.244885 0.750000 0.052991 Na\n0.799288 0.001021 0.226073 Na\n0.799288 0.498980 0.226073 Na\n0.200712 0.501021 0.773928 Na\n0.200712 0.998980 0.773928 Na\n0.755116 0.250000 0.947009 Na\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.327299 0.250000 0.311775 Mn\n0.672701 0.750000 0.688225 Mn\n0.274748 0.250000 0.060536 B\n0.725253 0.750000 0.939465 B\n0.644555 0.250000 0.581816 P\n0.355446 0.750000 0.418184 P\n0.940964 0.750000 0.863146 O\n0.743782 0.750000 0.076175 O\n0.059036 0.250000 0.136854 O\n0.515605 0.250000 0.137552 O\n0.225402 0.942637 0.347700 O\n0.225402 0.557364 0.347700 O\n0.736305 0.250000 0.434584 O\n0.655739 0.750000 0.417289 O\n0.344261 0.250000 0.582712 O\n0.263696 0.750000 0.565416 O\n0.774598 0.442636 0.652300 O\n0.774598 0.057364 0.652300 O\n0.484395 0.750000 0.862448 O\n0.256219 0.250000 0.923825 O\n",
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{
"id": "jvasp-27047",
"created_at": "2022-09-04T14:38:33.559461Z",
"updated_at": "2022-09-04T14:38:33.559487Z",
"structure_string": "Fe12 Mo12 N4\n1.0\n6.733550 0.000000 3.887617\n2.244516 6.348452 3.887617\n-0.000000 -0.000000 7.775234\nFe Mo N\n12 12 4\ndirect\n0.298003 0.605991 0.298003 Fe\n0.701998 0.701997 0.701997 Fe\n0.298003 0.298003 0.605991 Fe\n0.605991 0.298003 0.298003 Fe\n0.701998 0.394009 0.701997 Fe\n0.394009 0.701997 0.701997 Fe\n0.298003 0.298003 0.298003 Fe\n0.701998 0.701997 0.394009 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.671622 0.078378 0.671622 Mo\n0.328378 0.328378 0.921622 Mo\n0.328378 0.921622 0.328378 Mo\n0.921623 0.921622 0.328378 Mo\n0.921623 0.328378 0.921622 Mo\n0.078378 0.671622 0.078378 Mo\n0.671622 0.078378 0.078378 Mo\n0.328378 0.921622 0.921622 Mo\n0.671623 0.671622 0.078378 Mo\n0.921623 0.328378 0.328378 Mo\n0.078378 0.671622 0.671622 Mo\n0.078378 0.078378 0.671622 Mo\n0.000000 0.500000 0.000000 N\n0.500000 -0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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{
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"created_at": "2022-09-04T14:38:36.861464Z",
"updated_at": "2022-09-04T14:38:36.861484Z",
"structure_string": "V4 Cd2 P4 O20\n1.0\n8.574641 -0.015232 4.878680\n6.405753 5.697762 1.913549\n0.001541 -0.004059 6.792228\nV Cd P O\n4 2 4 20\ndirect\n0.636170 0.626689 0.088414 V\n0.161586 0.601273 0.613830 V\n0.648727 0.088414 0.626689 V\n0.623311 0.613830 0.601273 V\n0.001208 0.998792 0.998793 Cd\n0.251208 0.248792 0.248792 Cd\n0.213786 0.202450 0.785900 P\n0.464100 0.452136 0.036215 P\n0.797864 0.785899 0.202451 P\n0.047549 0.036214 0.452136 P\n0.248305 0.558289 0.278937 O\n0.013515 0.688649 0.965155 O\n0.082464 0.888460 0.637688 O\n0.428252 0.407261 0.575811 O\n0.561350 0.236484 0.917320 O\n0.902785 0.062752 0.382954 O\n0.187248 0.347215 0.598492 O\n0.588674 0.575811 0.407262 O\n0.691710 0.001695 0.335532 O\n0.332681 0.965154 0.688650 O\n0.651508 0.382953 0.062752 O\n0.674189 0.661325 0.821748 O\n0.914468 0.278937 0.558290 O\n0.612312 0.858611 0.167537 O\n0.971063 0.335532 0.001695 O\n0.361540 0.167536 0.858611 O\n0.391389 0.637687 0.888460 O\n0.867046 0.598492 0.347215 O\n0.842738 0.821748 0.661326 O\n0.284845 0.917319 0.236485 O\n",
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{
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"created_at": "2022-09-04T14:35:49.560925Z",
"updated_at": "2022-09-04T14:35:49.560951Z",
"structure_string": "V4 Cd2 P4 O20\n1.0\n6.629686 0.040839 -1.477299\n-3.406443 5.687754 -1.477299\n-0.001115 -0.001982 8.783906\nV Cd P O\n4 2 4 20\ndirect\n0.088395 0.363835 0.737122 V\n0.613836 0.838393 0.237122 V\n0.626714 0.351272 0.262879 V\n0.601273 0.376713 0.762879 V\n0.998826 0.998824 -0.000000 Cd\n0.248825 0.748824 0.500000 Cd\n0.785900 0.786214 0.583764 P\n0.036214 0.535898 0.083764 P\n0.202451 0.202135 0.416236 P\n0.452136 0.952450 0.916236 P\n0.278945 0.751691 0.193411 O\n0.965152 0.986484 0.297830 O\n0.637687 0.917531 0.029067 O\n0.575814 0.571732 0.164488 O\n0.917322 0.438654 0.202170 O\n0.382951 0.097197 0.034467 O\n0.598485 0.812730 0.465533 O\n0.407246 0.411325 0.835513 O\n0.335533 0.308280 0.306589 O\n0.688656 0.667321 0.702170 O\n0.062731 0.348484 0.965534 O\n0.821734 0.325813 0.664488 O\n0.558281 0.085533 0.806589 O\n0.167532 0.387686 0.529068 O\n0.001692 0.028944 0.693412 O\n0.858620 0.638464 0.470933 O\n0.888466 0.608619 0.970933 O\n0.347198 0.132951 0.534467 O\n0.661326 0.157245 0.335512 O\n0.236486 0.715151 0.797831 O\n",
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{
"id": "jvasp-13868",
"created_at": "2022-09-04T14:37:16.389559Z",
"updated_at": "2022-09-04T14:37:16.389580Z",
"structure_string": "Na6 Si3 F18\n1.0\n4.620854 -8.003552 -0.000000\n4.620854 8.003552 0.000000\n-0.000000 0.000000 4.494578\nNa Si F\n6 3 18\ndirect\n0.656637 0.656637 0.000000 Na\n0.343362 -0.000000 0.000000 Na\n-0.000000 0.343362 0.000000 Na\n0.343362 0.343362 0.000000 Na\n0.656637 -0.000000 0.000000 Na\n-0.000000 0.656637 0.000000 Na\n0.333333 0.666667 0.497081 Si\n0.000000 0.000000 0.000000 Si\n0.666667 0.333333 0.502920 Si\n0.089186 0.910813 0.786000 F\n0.244837 0.755162 0.279087 F\n0.910813 0.089186 0.214001 F\n0.178371 0.089186 0.214001 F\n0.910813 0.821628 0.214001 F\n0.089186 0.178371 0.786000 F\n0.821628 0.910813 0.786000 F\n0.755162 0.510325 0.720913 F\n0.156245 0.578123 0.716084 F\n0.755162 0.244837 0.720913 F\n0.421876 0.578123 0.716084 F\n0.510325 0.755162 0.279087 F\n0.421876 0.843754 0.716084 F\n0.578123 0.156245 0.283916 F\n0.843754 0.421876 0.283916 F\n0.578123 0.421876 0.283916 F\n0.489674 0.244837 0.720913 F\n0.244837 0.489674 0.279087 F\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Na",
"Si",
"F"
],
"chemical_system": "F-Na-Si",
"density": 2.8179440056334375,
"density_atomic": 0.08121566955488371,
"volume": 332.44816114892717,
"volume_molar": 7.414998599414825,
"formula_full": "Na6 Si3 F18",
"formula_reduced": "Na2SiF6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0057155555555555,
"spacegroup": 164
}
]
}