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{
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"structure_string": "K2 V4 Cr2 O14\n1.0\n4.849462 0.000000 0.000000\n0.000000 6.765468 -1.375368\n0.000000 -0.016035 8.118572\nK V Cr O\n2 4 2 14\ndirect\n0.603843 0.750000 0.500000 K\n0.396156 0.250000 0.500000 K\n0.998314 0.877460 0.176700 V\n0.001685 0.122539 0.823299 V\n0.001685 0.377460 0.176701 V\n0.998314 0.622539 0.823299 V\n0.500000 0.500000 -0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.326916 0.016249 0.788358 O\n0.673083 0.516249 0.788358 O\n0.290503 0.750000 -0.000000 O\n0.709496 0.250000 -0.000000 O\n0.838908 0.613988 0.115740 O\n0.161091 0.113988 0.115740 O\n0.838908 0.886012 0.884259 O\n0.132561 0.881412 0.361691 O\n0.867438 0.381411 0.361691 O\n0.132561 0.618588 0.638309 O\n0.867438 0.118588 0.638309 O\n0.673083 0.983750 0.211642 O\n0.326916 0.483750 0.211642 O\n0.161091 0.386012 0.884259 O\n",
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"structure_string": "Na12 Co2 O8\n1.0\n7.421553 0.000000 0.000000\n0.000000 7.421553 0.000000\n-0.000000 0.000000 5.405341\nNa Co O\n12 2 8\ndirect\n0.711131 0.711131 0.500000 Na\n0.788869 0.788869 0.000000 Na\n0.000000 0.500000 0.404872 Na\n0.000000 0.500000 0.904872 Na\n0.211131 0.788869 0.000000 Na\n0.211131 0.211131 0.000000 Na\n0.788869 0.211131 0.000000 Na\n0.288869 0.711131 0.500000 Na\n0.500000 0.000000 0.095128 Na\n0.500000 0.000000 0.595127 Na\n0.711131 0.288869 0.500000 Na\n0.288869 0.288869 0.500000 Na\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.754713 0.674896 O\n0.754713 0.000000 0.325104 O\n0.500000 0.254714 0.825104 O\n0.500000 0.745286 0.825104 O\n0.245286 0.000000 0.325104 O\n0.254714 0.500000 0.174896 O\n0.000000 0.245286 0.674896 O\n0.745286 0.500000 0.174896 O\n",
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{
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"updated_at": "2022-09-04T14:36:06.236465Z",
"structure_string": "Ba2 Ga1 P4 H1 O14\n1.0\n4.812250 0.028956 -0.002488\n-2.024099 7.308031 0.013699\n-1.078113 -3.069548 7.975356\nBa Ga P H O\n2 1 4 1 14\ndirect\n0.144707 0.475161 0.740851 Ba\n0.855294 0.524839 0.259150 Ba\n0.000000 0.000000 0.000000 Ga\n0.456313 0.814811 0.138574 P\n0.626536 0.828159 0.624593 P\n0.373465 0.171841 0.375407 P\n0.543688 0.185189 0.861427 P\n0.000000 -0.000000 0.500000 H\n0.579978 0.041547 0.688131 O\n0.783803 0.865018 0.133452 O\n0.845956 0.850859 0.510811 O\n0.655912 0.391088 0.860140 O\n0.750815 0.792725 0.782894 O\n0.249186 0.207276 0.217106 O\n0.420022 0.958453 0.311869 O\n0.154045 0.149142 0.489190 O\n0.216198 0.134982 0.866548 O\n0.664384 0.329921 0.469050 O\n0.335617 0.670079 0.530950 O\n0.265366 0.839599 0.994158 O\n0.344089 0.608912 0.139860 O\n0.734635 0.160401 0.005842 O\n",
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{
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"created_at": "2022-09-04T14:35:59.289940Z",
"updated_at": "2022-09-04T14:35:59.289967Z",
"structure_string": "Rb4 Cd2 P4 Se12\n1.0\n6.742601 -0.081175 0.000000\n-1.224224 7.614625 0.000000\n0.000000 0.000000 12.690306\nRb Cd P Se\n4 2 4 12\ndirect\n0.747660 0.018091 0.814554 Rb\n0.752341 0.481911 0.314554 Rb\n0.252341 0.981911 0.185447 Rb\n0.247660 0.518091 0.685447 Rb\n0.500000 0.500001 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.520007 0.871149 0.458200 P\n0.979994 0.628853 0.958200 P\n0.020007 0.371149 0.041800 P\n0.479993 0.128852 0.541800 P\n0.203428 0.450959 0.184218 Se\n0.688773 0.728130 0.569929 Se\n0.188772 0.228129 0.930072 Se\n0.311228 0.271872 0.430072 Se\n0.793177 0.263960 0.569523 Se\n0.706823 0.236041 0.069523 Se\n0.206824 0.736041 0.430477 Se\n0.293178 0.763960 0.930478 Se\n0.703428 0.950959 0.315782 Se\n0.796573 0.549043 0.815782 Se\n0.296573 0.049042 0.684218 Se\n0.811228 0.771872 0.069928 Se\n",
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{
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"created_at": "2022-09-04T14:36:03.047714Z",
"updated_at": "2022-09-04T14:36:03.047739Z",
"structure_string": "Li4 Mn5 Nb1 O12\n1.0\n5.049160 0.210842 -0.447182\n-2.353135 4.472274 -0.447182\n-0.860487 -1.494704 10.359292\nLi Mn Nb O\n4 5 1 12\ndirect\n0.292270 0.638332 0.730561 Li\n0.361669 0.707730 0.269440 Li\n0.638332 0.292270 0.730560 Li\n0.707730 0.361668 0.269440 Li\n0.164819 0.835181 0.500000 Mn\n0.335490 0.664510 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.664511 0.335489 0.000000 Mn\n0.835181 0.164819 0.500000 Mn\n0.000000 0.000000 0.000000 Nb\n0.857214 0.515285 0.610339 O\n0.484715 0.142786 0.389661 O\n0.764744 0.764744 0.401654 O\n0.596997 0.596997 0.894063 O\n0.403003 0.403003 0.105937 O\n0.109767 0.758108 0.112322 O\n0.515286 0.857214 0.610339 O\n0.142786 0.484715 0.389661 O\n0.241892 0.890234 0.887678 O\n0.758109 0.109766 0.112322 O\n0.235256 0.235256 0.598346 O\n0.890234 0.241892 0.887678 O\n",
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{
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"created_at": "2022-09-04T14:36:04.546793Z",
"updated_at": "2022-09-04T14:36:04.546816Z",
"structure_string": "Zr4 Cr8 Si10\n1.0\n4.780139 0.000000 -1.339835\n-0.879157 6.879335 -3.136574\n0.013540 0.006150 9.245289\nZr Cr Si\n4 8 10\ndirect\n0.641257 0.263220 0.282514 Zr\n0.858743 0.980706 0.717486 Zr\n0.141257 0.019293 0.282514 Zr\n0.358743 0.736779 0.717486 Zr\n0.558534 0.308533 0.617067 Cr\n0.941466 0.691466 0.382932 Cr\n0.938830 0.686063 0.877660 Cr\n0.061170 0.313937 0.122340 Cr\n0.561169 0.808402 0.122340 Cr\n0.438830 0.191597 0.877660 Cr\n0.441466 0.691466 0.382933 Cr\n0.058533 0.308533 0.617067 Cr\n0.789600 0.580657 0.579201 Si\n0.564388 0.491621 0.128777 Si\n0.435611 0.508379 0.871223 Si\n0.935611 0.362844 0.871223 Si\n0.064388 0.637156 0.128777 Si\n0.710400 0.001456 0.420799 Si\n0.289600 0.998543 0.579201 Si\n0.250000 0.000000 -0.000000 Si\n0.210399 0.419342 0.420799 Si\n0.750000 0.000000 -0.000000 Si\n",
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"id": "jvasp-88740",
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"updated_at": "2022-09-04T14:36:03.130235Z",
"structure_string": "Na12 Fe2 Se8\n1.0\n9.284241 0.000000 -0.000000\n-4.642121 8.040389 0.000000\n0.000000 0.000000 7.159764\nNa Fe Se\n12 2 8\ndirect\n0.147211 0.852789 0.541681 Na\n0.470833 0.529168 0.869715 Na\n0.529167 0.058334 0.369716 Na\n0.470833 0.941666 0.869715 Na\n0.058334 0.529168 0.869715 Na\n0.529167 0.470833 0.369716 Na\n0.941666 0.470833 0.369716 Na\n0.705578 0.852789 0.541681 Na\n0.147211 0.294422 0.541681 Na\n0.852789 0.705578 0.041682 Na\n0.294422 0.147211 0.041682 Na\n0.852789 0.147211 0.041682 Na\n0.333333 0.666667 0.252934 Fe\n0.666667 0.333333 0.752933 Fe\n0.625348 0.812674 0.144190 Se\n0.333333 0.666667 0.598503 Se\n0.666667 0.333333 0.098503 Se\n0.187326 0.812674 0.144190 Se\n0.374652 0.187326 0.644190 Se\n0.812674 0.625348 0.644190 Se\n0.187326 0.374652 0.144190 Se\n0.812674 0.187326 0.644190 Se\n",
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"structure_string": "Ba2 Mn2 P4 O14\n1.0\n5.479572 0.008648 -0.078415\n-0.502172 7.070763 -1.535316\n-0.014652 -0.029784 7.626052\nBa Mn P O\n2 2 4 14\ndirect\n0.780884 0.228618 0.068659 Ba\n0.219116 0.771383 0.931341 Ba\n0.793540 0.381465 0.604525 Mn\n0.206460 0.618536 0.395475 Mn\n0.286655 0.175911 0.402220 P\n0.713346 0.824090 0.597780 P\n0.287424 0.268865 0.793744 P\n0.712577 0.731136 0.206256 P\n0.718174 0.849498 0.064166 O\n0.281827 0.150502 0.935834 O\n0.473206 0.606591 0.197981 O\n0.546355 0.268211 0.394834 O\n0.063743 0.389416 0.805237 O\n0.266413 0.123744 0.599168 O\n0.733587 0.876256 0.400831 O\n0.903405 0.671937 0.598829 O\n0.096595 0.328064 0.401171 O\n0.225868 -0.004712 0.266838 O\n0.774132 0.004713 0.733163 O\n0.453646 0.731790 0.605166 O\n0.936257 0.610585 0.194763 O\n0.526794 0.393409 0.802019 O\n",
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"created_at": "2022-09-04T14:38:18.091445Z",
"updated_at": "2022-09-04T14:38:18.091456Z",
"structure_string": "Ni4 Hg4 S2 F12\n1.0\n6.607200 0.000000 3.814668\n2.202399 6.229328 3.814668\n0.000000 0.000000 7.629338\nNi Hg S F\n4 4 2 12\ndirect\n-0.000000 -0.000000 0.500000 Ni\n0.500000 -0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 0.500000 Hg\n0.625000 0.625000 0.625000 S\n0.375000 0.375000 0.375000 S\n0.312634 0.312635 0.937366 F\n0.937366 0.312635 0.312635 F\n0.937366 0.312635 0.937366 F\n0.312635 0.937366 0.312635 F\n0.062634 0.687366 0.062635 F\n0.062634 0.687366 0.687366 F\n0.687366 0.687366 0.062635 F\n0.687366 0.062635 0.687366 F\n0.312635 0.937366 0.937366 F\n0.687366 0.062635 0.062635 F\n0.062634 0.062635 0.687366 F\n0.937366 0.937366 0.312635 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ni",
"Hg",
"S",
"F"
],
"chemical_system": "F-Hg-Ni-S",
"density": 7.0292411315570025,
"density_atomic": 0.07006113571613695,
"volume": 314.0114669156414,
"volume_molar": 8.595551154636707,
"formula_full": "Ni4 Hg4 S2 F12",
"formula_reduced": "Ni2Hg2SF6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 0.0,
"spacegroup": 227
}
]
}