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{
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{
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"structure_string": "Li4 Mn6 F16\n1.0\n10.340685 0.000000 0.000000\n-0.000000 4.625428 2.371969\n-0.000000 0.021429 6.327465\nLi Mn F\n4 6 16\ndirect\n0.138921 0.093581 0.352417 Li\n0.638921 0.406419 0.647584 Li\n0.361079 0.593581 0.352417 Li\n0.861079 0.906419 0.647584 Li\n0.141671 0.865153 0.895768 Mn\n0.000000 0.500000 0.500000 Mn\n0.641671 0.634848 0.104233 Mn\n0.858328 0.134847 0.104233 Mn\n0.500000 0.000000 0.500000 Mn\n0.358329 0.365153 0.895768 Mn\n0.192195 0.421745 0.058764 F\n0.042570 0.751063 0.667840 F\n0.561072 0.630984 0.800297 F\n0.061072 0.869017 0.199704 F\n0.542570 0.748938 0.332161 F\n0.317846 0.761820 0.576654 F\n0.807804 0.578255 0.941237 F\n0.957430 0.248938 0.332161 F\n0.457430 0.251063 0.667840 F\n0.938928 0.130984 0.800297 F\n0.438928 0.369017 0.199704 F\n0.817845 0.738181 0.423346 F\n0.182154 0.261820 0.576654 F\n0.692195 0.078255 0.941237 F\n0.682154 0.238181 0.423346 F\n0.307804 0.921745 0.058764 F\n",
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{
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"structure_string": "Li2 Mo4 As2 O18\n1.0\n5.490971 0.000000 0.000000\n0.000000 7.635231 0.000000\n0.000000 0.000000 8.898410\nLi Mo As O\n2 4 2 18\ndirect\n0.000000 0.500000 0.389930 Li\n0.500000 0.000000 0.610070 Li\n0.500000 0.209580 0.263287 Mo\n0.500000 0.790420 0.263287 Mo\n0.000000 0.709580 0.736712 Mo\n0.000000 0.290420 0.736712 Mo\n0.000000 0.000000 0.043813 As\n0.500000 0.500000 0.956187 As\n0.000000 0.500000 0.613330 O\n0.759239 0.500000 0.851201 O\n0.500000 0.308610 0.058642 O\n0.500000 0.691390 0.058642 O\n0.744571 0.318979 0.335659 O\n0.500000 0.000000 0.386670 O\n0.259240 0.000000 0.148799 O\n0.240760 0.500000 0.851201 O\n0.000000 0.191390 0.941358 O\n0.744571 0.681020 0.335659 O\n0.755429 0.818979 0.664341 O\n0.255429 0.681020 0.335659 O\n0.244571 0.818979 0.664341 O\n0.755429 0.181021 0.664341 O\n0.255429 0.318979 0.335659 O\n0.000000 0.808610 0.941358 O\n0.244571 0.181021 0.664341 O\n0.740760 0.000000 0.148799 O\n",
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{
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"updated_at": "2022-09-04T14:38:47.857047Z",
"structure_string": "Ta4 H8 O14\n1.0\n6.725749 -0.067292 4.301887\n2.953680 6.111962 3.045072\n-0.060461 0.099045 7.346958\nTa H O\n4 8 14\ndirect\n0.276603 0.505531 0.789942 Ta\n0.744469 0.973396 0.822076 Ta\n0.789942 0.427924 0.276603 Ta\n0.822076 0.460058 0.744469 Ta\n0.980601 0.019399 0.980601 H\n0.230601 0.269399 0.230601 H\n0.211480 0.792139 0.005517 H\n0.005517 -0.009137 0.211480 H\n0.259137 0.244482 0.457861 H\n0.457861 0.038520 0.259137 H\n0.611786 0.888214 0.611786 H\n0.361786 0.638214 0.361786 H\n0.776540 0.530917 0.486041 O\n0.384686 0.607330 0.873456 O\n0.873456 0.134528 0.384686 O\n0.829507 0.170493 0.829507 O\n0.448883 0.551117 0.448883 O\n0.486042 0.206501 0.776540 O\n0.043499 0.763958 0.719083 O\n0.642670 0.865314 0.115472 O\n0.698883 0.801117 0.698883 O\n0.079506 0.420494 0.079506 O\n0.719083 0.473460 0.043498 O\n0.320927 0.179073 0.320927 O\n0.115473 0.376543 0.642670 O\n0.070927 0.929073 0.070927 O\n",
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{
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"structure_string": "K16 Sn2 Sb8\n1.0\n9.970494 -0.000000 5.756467\n3.323498 9.400271 5.756467\n-0.000000 -0.000000 11.512934\nK Sn Sb\n16 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.149066 0.600934 0.600934 K\n0.399066 0.850934 0.850934 K\n0.600934 0.149066 0.600934 K\n0.149066 0.149066 0.600934 K\n0.149066 0.600934 0.149066 K\n0.399066 0.850934 0.399066 K\n0.850934 0.399066 0.850934 K\n0.600934 0.600934 0.149066 K\n0.399066 0.399066 0.850934 K\n0.850934 0.850934 0.399067 K\n0.600934 0.149066 0.149066 K\n0.850934 0.399066 0.399066 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.125000 0.125000 0.125000 Sn\n0.875000 0.875000 0.875000 Sn\n0.229342 0.229342 0.811973 Sb\n0.229342 0.229342 0.229342 Sb\n0.770658 0.770657 0.188028 Sb\n0.188027 0.770657 0.770658 Sb\n0.770657 0.188027 0.770658 Sb\n0.811973 0.229342 0.229343 Sb\n0.229343 0.811973 0.229343 Sb\n0.770658 0.770657 0.770658 Sb\n",
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"structure_string": "Na6 Mn2 As2 C2 O14\n1.0\n0.000000 5.174364 -0.030519\n6.893665 0.000000 0.000000\n0.000000 0.009540 -9.214777\nNa Mn As C O\n6 2 2 2 14\ndirect\n0.239741 0.749999 0.081229 Na\n0.755060 0.001701 0.250237 Na\n0.755060 0.498299 0.250237 Na\n0.244939 0.501701 0.749763 Na\n0.244939 -0.001701 0.749763 Na\n0.760258 0.250000 0.918771 Na\n0.222968 0.250000 0.354005 Mn\n0.777031 0.749999 0.645995 Mn\n0.694395 0.250000 0.588012 As\n0.305604 0.749999 0.411989 As\n0.264531 0.250000 0.056380 C\n0.735468 0.749999 0.943621 C\n0.529171 0.749999 0.863947 O\n0.777686 0.053035 0.693253 O\n0.777686 0.446965 0.693253 O\n0.361382 0.250000 0.567635 O\n0.173939 0.749999 0.583446 O\n0.826061 0.250000 0.416554 O\n0.716399 0.749999 0.084053 O\n0.222313 0.553034 0.306747 O\n0.222313 0.946965 0.306747 O\n0.470828 0.250000 0.136054 O\n0.038405 0.250000 0.118752 O\n0.961594 0.749999 0.881248 O\n0.638617 0.749999 0.432366 O\n0.283600 0.250000 0.915947 O\n",
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"structure_string": "Mn2 V2 H8 O4 F10\n1.0\n5.839789 0.002587 -2.857501\n-1.918849 6.272081 3.469942\n0.008851 -0.016844 7.424268\nMn V H O F\n2 2 8 4 10\ndirect\n-0.000000 -0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.477844 0.195446 0.989415 H\n0.792631 0.304040 0.510615 H\n0.522022 0.010609 0.804036 H\n0.207011 0.489413 0.695440 H\n0.522157 0.804555 0.010585 H\n0.207369 0.695961 0.489385 H\n0.477978 0.989392 0.195964 H\n0.792989 0.510588 0.304559 H\n0.267014 0.570332 0.570178 O\n0.626503 0.929809 0.929658 O\n0.373498 0.070192 0.070342 O\n0.732986 0.429669 0.429821 O\n0.079159 0.337633 0.910495 F\n0.930447 0.250030 0.249970 F\n0.069553 0.749971 0.750030 F\n0.079389 0.911131 0.337427 F\n0.331029 0.589499 0.162373 F\n0.920841 0.662368 0.089505 F\n0.669169 0.837426 0.411127 F\n0.920610 0.088870 0.662573 F\n0.668971 0.410502 0.837626 F\n0.330831 0.162575 0.588873 F\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"V",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-O-V",
"density": 2.888525621827483,
"density_atomic": 0.09545562598141495,
"volume": 272.3778691165061,
"volume_molar": 6.308837952801755,
"formula_full": "Mn2 V2 H8 O4 F10",
"formula_reduced": "MnVH4O2F5",
"formula_anonymous": "ABC2D4E5",
"energy_above_hull": 2.0227338349137933,
"spacegroup": 74
},
{
"id": "jvasp-57257",
"created_at": "2022-09-04T14:38:33.066305Z",
"updated_at": "2022-09-04T14:38:33.066331Z",
"structure_string": "Ba6 Ni5 O15\n1.0\n7.189962 -0.000645 0.259260\n0.250056 7.185612 0.259260\n-0.000668 -0.000645 7.194635\nBa Ni O\n6 5 15\ndirect\n0.334554 0.665446 0.000000 Ba\n-0.000000 0.334554 0.665447 Ba\n0.665446 0.000001 0.334554 Ba\n0.148158 0.851842 0.500000 Ba\n0.500000 0.148159 0.851843 Ba\n0.851842 0.500000 0.148158 Ba\n0.500000 0.500000 0.500000 Ni\n0.710525 0.710525 0.710525 Ni\n0.289475 0.289475 0.289475 Ni\n0.905057 0.905058 0.905058 Ni\n0.094942 0.094943 0.094943 Ni\n0.766158 0.628484 0.472486 O\n0.233842 0.527515 0.371517 O\n0.527514 0.371517 0.233842 O\n0.371517 0.233842 0.527515 O\n0.000000 0.854021 0.145979 O\n0.854021 0.145980 0.000000 O\n0.331675 0.036564 0.193376 O\n0.963436 0.668326 0.806625 O\n0.668325 0.806625 0.963437 O\n0.806625 0.963437 0.668325 O\n0.193375 0.331675 0.036564 O\n0.472486 0.766159 0.628484 O\n0.036564 0.193376 0.331676 O\n0.145979 0.000001 0.854021 O\n0.628483 0.472486 0.766159 O\n",
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"elements": [
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],
"chemical_system": "Ba-Ni-O",
"density": 6.064011988444877,
"density_atomic": 0.06994715550171833,
"volume": 371.70918264662356,
"volume_molar": 8.60955776800968,
"formula_full": "Ba6 Ni5 O15",
"formula_reduced": "Ba6(NiO3)5",
"formula_anonymous": "A5B6C15",
"energy_above_hull": 1.8879496276923076,
"spacegroup": 155
}
]
}