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{
"id": "jvasp-26762",
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{
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{
"id": "jvasp-43047",
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"updated_at": "2022-09-04T14:38:09.922361Z",
"structure_string": "Li5 Mn5 Ni2 O12\n1.0\n5.071262 0.125712 -0.080530\n2.326780 4.507725 0.080530\n-0.595247 0.950408 9.590300\nLi Mn Ni O\n5 5 2 12\ndirect\n0.175724 0.651652 0.508642 Li\n0.305976 0.866017 0.986085 Li\n0.651650 0.175725 0.991358 Li\n0.866015 0.305978 0.513915 Li\n0.921615 0.921617 0.750000 Li\n0.072914 0.072915 0.250000 Mn\n0.986832 0.526453 0.990983 Mn\n0.526452 0.986834 0.509017 Mn\n0.412723 0.412723 0.250000 Mn\n0.579842 0.579843 0.750000 Mn\n0.748614 0.748615 0.250000 Ni\n0.254239 0.254241 0.750000 Ni\n0.804198 0.022465 0.382853 O\n0.933387 0.255440 0.867374 O\n0.255439 0.933389 0.632626 O\n0.178525 0.323831 0.381801 O\n0.323830 0.178526 0.118199 O\n0.297207 0.552340 0.867827 O\n0.552339 0.297208 0.632173 O\n0.429002 0.718279 0.357475 O\n0.718278 0.429003 0.142525 O\n0.632911 0.849807 0.876237 O\n0.849805 0.632912 0.623763 O\n0.022465 0.804199 0.117147 O\n",
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{
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"structure_string": "Fe6 Cl18\n1.0\n5.791976 -0.000000 0.000000\n-2.895988 5.015998 -0.000000\n0.000000 -0.000000 16.780039\nFe Cl\n6 18\ndirect\n0.333333 0.666667 0.667848 Fe\n0.666667 0.333333 0.332200 Fe\n0.333333 0.666667 0.332152 Fe\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.667800 Fe\n0.333333 0.666667 0.000000 Fe\n0.355209 -0.000166 0.591948 Cl\n0.000166 0.644792 0.408052 Cl\n0.000166 0.355374 0.591948 Cl\n0.644626 -0.000166 0.408052 Cl\n0.666948 0.976788 0.076062 Cl\n0.643174 0.642730 0.256006 Cl\n0.355209 0.355374 0.408052 Cl\n0.357270 0.356827 0.743994 Cl\n-0.000443 0.642730 0.743994 Cl\n0.309840 0.333052 0.076062 Cl\n0.666949 0.690161 0.923938 Cl\n0.023212 0.690161 0.076062 Cl\n0.643174 0.000443 0.743994 Cl\n0.357270 0.000443 0.256006 Cl\n-0.000443 0.356827 0.256006 Cl\n0.023212 0.333052 0.923938 Cl\n0.309840 0.976788 0.923938 Cl\n0.644626 0.644792 0.591948 Cl\n",
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{
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"structure_string": "Ti2 Ni2 P4 O16\n1.0\n0.000000 4.808219 0.020906\n5.792454 0.000000 0.000000\n0.000000 -0.163441 -9.841939\nTi Ni P O\n2 2 4 16\ndirect\n0.546924 0.250000 0.229064 Ti\n0.453076 0.749999 0.770936 Ti\n0.055342 0.749999 0.272761 Ni\n0.944658 0.250000 0.727239 Ni\n0.583717 0.749999 0.094030 P\n0.126530 0.250000 0.411497 P\n0.873470 0.749999 0.588502 P\n0.416283 0.250000 0.905970 P\n0.269137 0.039543 0.831886 O\n0.269137 0.460457 0.831886 O\n0.723266 0.546385 0.665420 O\n0.723266 0.953614 0.665420 O\n0.184985 0.749999 0.628045 O\n0.172899 0.250000 0.562275 O\n0.827101 0.749999 0.437725 O\n0.730863 0.539542 0.168113 O\n0.276734 0.453614 0.334580 O\n0.276734 0.046385 0.334580 O\n0.727883 0.250000 0.892881 O\n0.730863 0.960457 0.168113 O\n0.272118 0.749999 0.107118 O\n0.342178 0.250000 0.058352 O\n0.815015 0.250000 0.371955 O\n0.657823 0.749999 0.941648 O\n",
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{
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"created_at": "2022-09-04T14:38:08.069308Z",
"updated_at": "2022-09-04T14:38:08.069342Z",
"structure_string": "Mg6 B2 H4 O10 F2\n1.0\n0.000000 8.985238 0.016138\n3.140403 0.000000 0.000000\n0.000000 -4.452039 -7.824499\nMg B H O F\n6 2 4 10 2\ndirect\n0.972565 0.500000 0.341679 Mg\n0.665224 0.500000 0.625470 Mg\n0.629347 0.000000 0.967716 Mg\n0.374258 0.500000 0.031966 Mg\n0.348672 0.000000 0.376730 Mg\n0.038311 0.000000 0.660193 Mg\n0.672717 0.000000 0.334414 B\n0.338553 0.500000 0.668676 B\n0.134428 0.000000 0.964063 H\n0.014166 0.000000 0.168175 H\n0.853541 0.500000 0.002039 H\n0.177243 0.500000 0.159078 H\n0.849781 0.000000 0.399561 O\n0.609623 0.000000 0.448890 O\n0.802728 0.500000 0.076014 O\n0.562122 0.000000 0.158309 O\n0.301487 0.500000 0.210781 O\n0.449899 0.500000 0.845410 O\n0.206080 0.000000 0.911051 O\n0.406888 0.500000 0.559357 O\n0.161231 0.500000 0.602445 O\n0.091161 0.000000 0.291587 O\n0.911671 0.500000 0.697799 F\n0.708306 0.000000 0.788593 F\n",
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{
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"created_at": "2022-09-04T14:38:09.399984Z",
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"structure_string": "P8 N8 O8\n1.0\n4.498400 -0.005278 -0.000773\n-0.081151 7.065806 -0.008130\n-0.011853 -0.135215 9.503221\nP N O\n8 8 8\ndirect\n0.995490 0.990616 0.002110 P\n0.995280 0.759430 0.750376 P\n0.005582 0.988021 0.502827 P\n0.025774 0.752579 0.248209 P\n0.495413 0.481805 0.748732 P\n0.491838 0.495884 0.256658 P\n0.504285 0.263401 0.494187 P\n0.496633 0.268653 0.001763 P\n0.138897 0.888371 0.130049 N\n0.137547 0.869279 0.622549 N\n0.260381 0.635053 0.329143 N\n0.355003 0.380993 0.126144 N\n0.353312 0.365807 0.622591 N\n0.655110 0.366428 0.369885 N\n0.641276 0.376267 0.874096 N\n0.855453 0.872171 0.875946 N\n0.861049 0.880609 0.372928 O\n0.746863 0.117867 0.558509 O\n0.744921 0.128915 0.062068 O\n0.744073 0.621882 0.683863 O\n0.753322 0.630926 0.189244 O\n0.245200 0.621954 0.809780 O\n0.245228 0.127525 0.936119 O\n0.252084 0.115576 0.432230 O\n",
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{
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"created_at": "2022-09-04T14:38:09.395678Z",
"updated_at": "2022-09-04T14:38:09.395779Z",
"structure_string": "Li8 Co4 O12\n1.0\n3.097733 0.000000 0.000000\n0.000000 8.090218 -0.000000\n0.000000 -0.000000 9.760765\nLi Co O\n8 4 12\ndirect\n0.500000 0.593250 0.893106 Li\n0.000000 0.858495 0.790560 Li\n0.500000 0.358495 0.709440 Li\n0.000000 0.093250 0.606893 Li\n0.000000 0.906750 0.393107 Li\n0.500000 0.641505 0.290560 Li\n0.000000 0.141505 0.209440 Li\n0.500000 0.406750 0.106893 Li\n0.000000 0.366756 0.402435 Co\n0.500000 0.866756 0.097565 Co\n0.500000 0.133244 0.902435 Co\n0.000000 0.633244 0.597564 Co\n0.500000 0.654112 0.084346 O\n0.500000 0.900224 0.910383 O\n0.500000 0.345889 0.915653 O\n0.000000 0.619338 0.774719 O\n0.500000 0.119338 0.725280 O\n0.000000 0.845889 0.584346 O\n0.000000 0.400224 0.589616 O\n0.000000 0.599776 0.410384 O\n0.000000 0.154112 0.415653 O\n0.500000 0.880662 0.274719 O\n0.000000 0.380662 0.225280 O\n0.500000 0.099776 0.089616 O\n",
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"structure_string": "Li12 B4 N8\n1.0\n0.000000 5.115285 0.005787\n7.050604 0.000000 0.000000\n0.000000 -2.615302 -6.183158\nLi B N\n12 4 8\ndirect\n0.249893 0.515503 0.499084 Li\n0.257656 0.207733 0.686586 Li\n0.257656 0.292267 0.186585 Li\n0.742345 0.792267 0.313414 Li\n0.251901 0.512027 0.875160 Li\n0.748101 0.012027 0.624840 Li\n0.742345 0.707732 0.813415 Li\n0.251901 0.987973 0.375160 Li\n0.249894 0.984496 0.999084 Li\n0.750108 0.484496 0.500916 Li\n0.750108 0.015503 0.000915 Li\n0.748100 0.487973 0.124840 Li\n0.785256 0.319615 0.823855 B\n0.214746 0.819615 0.676145 B\n0.214746 0.680385 0.176145 B\n0.785255 0.180385 0.323855 B\n0.006656 0.203033 0.865388 N\n0.434836 0.561498 0.218193 N\n0.565165 0.061498 0.281806 N\n0.565165 0.438502 0.781807 N\n0.434836 0.938502 0.718193 N\n0.993345 0.796966 0.134612 N\n0.006656 0.296966 0.365387 N\n0.993346 0.703033 0.634612 N\n",
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{
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"structure_string": "Si8 P16\n1.0\n3.479872 0.000000 0.000000\n0.000000 9.945997 0.000000\n0.000000 0.000000 14.479183\nSi P\n8 16\ndirect\n0.000000 0.589442 0.852555 Si\n0.000000 0.410559 0.147445 Si\n0.000000 0.089442 0.647445 Si\n0.000000 0.910559 0.352555 Si\n0.500000 0.806640 0.733784 Si\n0.500000 0.193360 0.266216 Si\n0.500000 0.306640 0.766216 Si\n0.500000 0.693360 0.233784 Si\n0.500000 0.047249 0.388408 P\n0.500000 0.952751 0.611592 P\n0.500000 0.610612 0.386886 P\n0.500000 0.389388 0.613114 P\n0.500000 0.110612 0.113114 P\n0.500000 0.889388 0.886886 P\n0.000000 0.728628 0.450663 P\n0.000000 0.834823 0.204387 P\n0.000000 0.228628 0.049337 P\n0.000000 0.771372 0.950663 P\n0.500000 0.452751 0.888408 P\n0.000000 0.165177 0.795613 P\n0.000000 0.334823 0.295613 P\n0.000000 0.665177 0.704387 P\n0.000000 0.271372 0.549337 P\n0.500000 0.547250 0.111592 P\n",
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"formula_anonymous": "AB2",
"energy_above_hull": 2.642929866666667,
"spacegroup": 55
},
{
"id": "jvasp-47240",
"created_at": "2022-09-04T14:38:09.256175Z",
"updated_at": "2022-09-04T14:38:09.256206Z",
"structure_string": "Li4 V4 F16\n1.0\n0.000000 7.251101 -0.021095\n4.971560 0.000000 0.000000\n0.000000 -1.556457 -7.297494\nLi V F\n4 4 16\ndirect\n0.337979 0.250876 0.641419 Li\n0.837979 0.249124 0.641419 Li\n0.162020 0.750876 0.358580 Li\n0.662020 0.749123 0.358580 Li\n0.182992 0.745774 0.816657 V\n0.682992 0.754226 0.816657 V\n0.317007 0.245774 0.183342 V\n0.817007 0.254226 0.183342 V\n0.566162 0.411901 0.188167 F\n0.917644 0.573394 0.305157 F\n0.066162 0.088099 0.188167 F\n0.417644 0.926606 0.305158 F\n0.806370 0.079266 0.409258 F\n0.306370 0.420734 0.409258 F\n0.693630 0.579266 0.590741 F\n0.082356 0.426606 0.694841 F\n0.582356 0.073394 0.694841 F\n0.933837 0.911901 0.811832 F\n0.194702 0.566991 0.053868 F\n0.433838 0.588099 0.811832 F\n0.805298 0.433009 0.946131 F\n0.305298 0.066991 0.946131 F\n0.193630 0.920734 0.590741 F\n0.694702 0.933009 0.053868 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 3.3780992255769067,
"density_atomic": 0.09117409500121681,
"volume": 263.2326649327278,
"volume_molar": 6.605100670228345,
"formula_full": "Li4 V4 F16",
"formula_reduced": "LiVF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.3151358883333333,
"spacegroup": 14
}
]
}