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{
"id": "jvasp-111662",
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"structure_string": "Tl4 As4 O16\n1.0\n4.868181 0.000000 0.000000\n0.000000 4.993104 0.011835\n0.000000 -0.029242 12.455146\nTl As O\n4 4 16\ndirect\n0.499808 0.250159 0.632623 Tl\n0.999807 0.749840 0.867378 Tl\n0.500192 0.749840 0.367377 Tl\n0.000192 0.250159 0.132622 Tl\n0.999799 0.750142 0.605749 As\n0.499799 0.249858 0.894251 As\n0.000201 0.249857 0.394251 As\n0.500201 0.750142 0.105749 As\n0.330634 0.036034 0.806350 O\n0.830634 0.963966 0.693650 O\n0.331236 0.536182 0.193682 O\n0.831236 0.463817 0.306318 O\n0.668764 0.463818 0.806318 O\n0.168764 0.536182 0.693682 O\n0.748802 0.562796 0.039290 O\n0.251317 0.937251 0.039346 O\n0.251198 0.437204 0.960710 O\n0.751197 0.562796 0.539290 O\n0.169366 0.036034 0.306350 O\n0.751317 0.062749 0.460654 O\n0.748682 0.062749 0.960654 O\n0.248682 0.937251 0.539346 O\n0.248802 0.437204 0.460710 O\n0.669366 0.963966 0.193649 O\n",
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{
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"structure_string": "Mn8 O14 F2\n1.0\n5.413726 0.000000 0.000000\n0.000000 4.279912 2.351781\n0.000000 -0.006709 10.000135\nMn O F\n8 14 2\ndirect\n0.833822 0.248216 0.006044 Mn\n0.142059 0.725920 0.005053 Mn\n0.631467 0.520111 0.241487 Mn\n0.348690 0.997232 0.254729 Mn\n0.166178 0.248215 0.506043 Mn\n0.857942 0.725920 0.505053 Mn\n0.651311 0.997232 0.754729 Mn\n0.368534 0.520111 0.741487 Mn\n0.884675 0.689156 0.885253 O\n0.384120 0.715405 0.865580 O\n0.613616 0.218063 0.866127 O\n0.394679 0.289388 0.633673 O\n0.622073 0.789683 0.632075 O\n0.122319 0.808223 0.613882 O\n0.891213 0.295649 0.618498 O\n0.377928 0.789683 0.132076 O\n0.386385 0.218063 0.366127 O\n0.615881 0.715405 0.365581 O\n0.605322 0.289388 0.133673 O\n0.108788 0.295649 0.118498 O\n0.877682 0.808223 0.113883 O\n0.115325 0.689156 0.385254 O\n0.880481 0.202947 0.377594 F\n0.119520 0.202947 0.877594 F\n",
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{
"id": "jvasp-119257",
"created_at": "2022-09-04T14:38:50.220457Z",
"updated_at": "2022-09-04T14:38:50.220481Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n4.981573 0.019400 -1.118178\n-1.440149 5.461019 1.065578\n-0.014711 -0.003450 7.749259\nLi V O F\n8 4 8 4\ndirect\n0.500006 0.666669 0.833343 Li\n0.500003 0.166661 0.833344 Li\n0.000004 0.166665 0.333338 Li\n0.000004 0.666668 0.333339 Li\n0.479170 0.493240 0.506390 Li\n0.479166 0.993238 0.506390 Li\n0.520827 0.340080 0.160274 Li\n0.520827 0.840081 0.160272 Li\n0.014658 0.335538 0.672533 V\n0.985340 0.997795 -0.005868 V\n0.014656 0.835537 0.672531 V\n0.985338 0.497796 -0.005871 V\n0.761851 0.503070 0.749577 O\n0.761853 0.003069 0.749578 O\n0.238149 0.330266 0.917085 O\n0.238148 0.830268 0.917083 O\n0.226744 0.161540 0.580652 O\n0.226745 0.661539 0.580652 O\n0.773248 0.671794 0.086008 O\n0.773247 0.171793 0.086007 O\n0.254133 0.501910 0.246699 F\n0.745871 0.831434 0.419975 F\n0.745873 0.331435 0.419975 F\n0.254132 0.001907 0.246701 F\n",
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{
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"created_at": "2022-09-04T14:38:53.585182Z",
"updated_at": "2022-09-04T14:38:53.585213Z",
"structure_string": "Tm8 Br16\n1.0\n6.550157 -0.000000 0.000000\n0.000000 7.631884 0.000000\n-0.000000 -0.000000 12.730871\nTm Br\n8 16\ndirect\n0.170758 0.547274 0.904322 Tm\n0.829243 0.452726 0.095678 Tm\n0.329242 0.047274 0.095678 Tm\n0.829243 0.952725 0.404322 Tm\n0.670758 0.952725 0.904322 Tm\n0.170758 0.047274 0.595678 Tm\n0.670758 0.452726 0.595678 Tm\n0.329242 0.547274 0.404322 Tm\n0.021016 0.201697 0.954381 Br\n0.521016 0.798302 0.545619 Br\n0.978984 0.798302 0.045619 Br\n0.478984 0.201697 0.454381 Br\n0.978984 0.298302 0.454381 Br\n0.021016 0.701697 0.545619 Br\n0.206830 0.878029 0.294352 Br\n0.706830 0.621970 0.294352 Br\n0.293170 0.378029 0.705648 Br\n0.793170 0.621970 0.794352 Br\n0.521016 0.298302 0.954381 Br\n0.206830 0.378029 0.205648 Br\n0.706830 0.121971 0.205648 Br\n0.293170 0.878029 0.794352 Br\n0.793170 0.121971 0.705648 Br\n0.478984 0.701697 0.045619 Br\n",
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{
"id": "jvasp-119038",
"created_at": "2022-09-04T14:38:50.054250Z",
"updated_at": "2022-09-04T14:38:50.054281Z",
"structure_string": "Li8 Nd8 Sn8\n1.0\n9.500928 -0.000000 0.000000\n-4.750464 8.228045 0.000000\n0.000000 -0.000000 7.674581\nLi Nd Sn\n8 8 8\ndirect\n0.166743 0.333485 0.285438 Li\n0.166743 0.833258 0.285438 Li\n0.666516 0.833258 0.285438 Li\n0.833258 0.666516 0.785438 Li\n0.833258 0.166742 0.785438 Li\n0.333485 0.166742 0.785438 Li\n0.333334 0.666667 0.678445 Li\n0.666667 0.333334 0.178445 Li\n0.000000 0.000000 -0.001295 Nd\n0.000000 0.000000 0.498705 Nd\n0.021516 0.510757 0.994990 Nd\n0.489243 0.510757 0.994990 Nd\n0.489244 0.978485 0.994990 Nd\n0.978485 0.489243 0.494990 Nd\n0.510758 0.489243 0.494990 Nd\n0.510757 0.021515 0.494990 Nd\n0.166700 0.333401 0.729850 Sn\n0.166701 0.833301 0.729850 Sn\n0.666600 0.833301 0.729850 Sn\n0.833301 0.666600 0.229850 Sn\n0.833300 0.166700 0.229850 Sn\n0.333401 0.166700 0.229850 Sn\n0.333334 0.666667 0.263001 Sn\n0.666667 0.333334 0.763001 Sn\n",
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{
"id": "jvasp-111825",
"created_at": "2022-09-04T14:38:52.315353Z",
"updated_at": "2022-09-04T14:38:52.315383Z",
"structure_string": "Ca2 Sm2 Al6 O14\n1.0\n7.781663 -0.007141 0.000000\n-0.076513 7.781290 0.000000\n0.000000 0.000000 5.111727\nCa Sm Al O\n2 2 6 14\ndirect\n0.659283 0.659283 0.483487 Ca\n0.340717 0.340717 0.483487 Ca\n0.837994 0.162006 0.510429 Sm\n0.162006 0.837994 0.510429 Sm\n0.500000 0.000000 0.003762 Al\n0.000000 0.500000 0.003762 Al\n0.854611 0.854611 0.041341 Al\n0.643400 0.356600 0.956817 Al\n0.145389 0.145389 0.041341 Al\n0.356600 0.643400 0.956817 Al\n0.912500 0.662417 0.202355 O\n0.595975 0.157575 0.799983 O\n0.087500 0.337583 0.202355 O\n0.404025 0.842425 0.799983 O\n0.157575 0.595975 0.799983 O\n0.337583 0.087500 0.202355 O\n0.647104 0.352896 0.297661 O\n0.662417 0.912500 0.202355 O\n0.352896 0.647104 0.297661 O\n0.135153 0.135153 0.699458 O\n0.500000 0.500000 0.813188 O\n0.864847 0.864847 0.699458 O\n0.842425 0.404025 0.799983 O\n0.000000 0.000000 0.191557 O\n",
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{
"id": "jvasp-119598",
"created_at": "2022-09-04T14:38:52.451780Z",
"updated_at": "2022-09-04T14:38:52.451817Z",
"structure_string": "Mn4 Ag4 O16\n1.0\n5.892671 0.000000 0.000000\n0.000000 7.421997 0.000000\n-0.000000 0.000000 7.216682\nMn Ag O\n4 4 16\ndirect\n0.750000 0.165549 0.500025 Mn\n0.250000 0.665549 0.999975 Mn\n0.250000 0.834452 0.499975 Mn\n0.750000 0.334451 0.000025 Mn\n0.750000 0.750004 0.249970 Ag\n0.250000 0.250004 0.250030 Ag\n0.250000 0.249996 0.750030 Ag\n0.750000 0.749996 0.749970 Ag\n0.484310 0.785933 0.999989 O\n0.984310 0.285932 0.500010 O\n0.984310 0.214068 0.000010 O\n0.484310 0.714068 0.499990 O\n0.015690 0.785933 0.999989 O\n0.515690 0.285932 0.500010 O\n0.750000 0.462968 0.816087 O\n0.750000 0.462951 0.183977 O\n0.250000 0.537032 0.183913 O\n0.750000 0.037032 0.316087 O\n0.015690 0.714068 0.499990 O\n0.250000 -0.037049 0.316023 O\n0.250000 0.537050 0.816023 O\n0.750000 0.037049 0.683977 O\n0.250000 0.962968 0.683913 O\n0.515690 0.214068 0.000010 O\n",
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{
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"created_at": "2022-09-04T14:38:50.204053Z",
"updated_at": "2022-09-04T14:38:50.204082Z",
"structure_string": "Li2 Zr6 Mn1 Cl15\n1.0\n8.472628 -0.005770 -2.907234\n-4.322129 7.287294 -2.907234\n0.003289 0.005770 8.957534\nLi Zr Mn Cl\n2 6 1 15\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.760457 0.760456 0.000001 Zr\n-0.000000 0.230720 0.230721 Zr\n0.230721 0.000000 0.230721 Zr\n0.239543 0.239543 0.000000 Zr\n-0.000000 0.769279 0.769279 Zr\n0.769280 0.000000 0.769279 Zr\n0.000000 0.000000 0.000000 Mn\n0.753679 0.753678 0.507358 Cl\n0.252536 0.502949 0.250415 Cl\n0.002121 0.252536 0.749585 Cl\n0.753679 0.246321 0.000000 Cl\n0.252536 0.002121 0.749585 Cl\n0.502950 0.252536 0.250415 Cl\n0.500000 0.000000 0.500000 Cl\n0.747464 -0.002121 0.250415 Cl\n-0.002122 0.747464 0.250415 Cl\n0.246321 0.246321 0.492642 Cl\n0.497050 0.747464 0.749586 Cl\n-0.000000 0.500000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.246321 0.753678 0.000000 Cl\n0.747464 0.497050 0.749586 Cl\n",
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{
"id": "jvasp-111653",
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.842429 -0.017609 0.041628\n0.029392 4.977539 0.130239\n-0.205899 -0.198308 14.019817\nLi Mn Co O\n7 2 3 12\ndirect\n0.000111 0.340349 0.175585 Li\n0.499802 0.161337 0.344408 Li\n0.999824 0.993363 0.493643 Li\n0.499924 0.839266 0.657221 Li\n0.000033 0.662950 0.826690 Li\n0.500106 0.496820 0.000080 Li\n-0.000089 0.668411 0.340547 Li\n0.000082 0.000196 -0.002453 Mn\n0.500075 0.824714 0.172691 Mn\n-0.000031 0.335549 0.666599 Co\n0.500031 0.164078 0.831816 Co\n0.499922 0.504935 0.497613 Co\n0.500121 0.849414 0.918536 O\n0.500055 0.144572 0.074809 O\n0.000039 0.987605 0.239492 O\n0.499881 0.815758 0.424782 O\n-0.000090 0.638098 0.581668 O\n0.499960 0.469896 0.747903 O\n0.000014 0.306043 0.912539 O\n0.500095 0.523812 0.240663 O\n-0.000044 0.350120 0.427694 O\n0.499992 0.200988 0.590219 O\n0.000044 0.028699 0.754109 O\n0.000137 0.693027 0.083150 O\n",
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{
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"structure_string": "Hg4 As4 O16\n1.0\n9.936800 0.000000 0.000000\n-0.000000 3.867694 2.893039\n-0.000000 -0.656017 8.482150\nHg As O\n4 4 16\ndirect\n0.996197 0.183559 0.756617 Hg\n0.503803 0.183559 0.256617 Hg\n0.003803 0.816440 0.243384 Hg\n0.496197 0.816439 0.743384 Hg\n0.805418 0.511420 -0.040247 As\n0.694582 0.511420 0.459753 As\n0.194582 0.488579 0.040247 As\n0.305418 0.488579 0.540247 As\n0.868021 0.461012 0.457211 O\n0.631979 0.461011 0.957211 O\n0.343627 0.823340 0.322119 O\n0.156373 0.823340 0.822119 O\n0.656373 0.176658 0.677882 O\n0.843627 0.176658 0.177882 O\n0.382017 0.419967 0.739317 O\n0.356776 0.153804 0.527554 O\n0.617983 0.580032 0.260684 O\n0.882017 0.580031 0.760684 O\n0.368021 0.538987 0.042790 O\n0.143224 0.153805 0.027554 O\n0.643224 0.846194 0.472446 O\n0.856776 0.846194 -0.027554 O\n0.117983 0.419967 0.239317 O\n0.131979 0.538986 0.542790 O\n",
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{
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"created_at": "2022-09-04T14:38:52.754706Z",
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"volume_molar": 16.42336665804924,
"formula_full": "Hf8 Bi16",
"formula_reduced": "HfBi2",
"formula_anonymous": "AB2",
"energy_above_hull": null,
"spacegroup": 58
},
{
"id": "jvasp-111963",
"created_at": "2022-09-04T14:38:52.978673Z",
"updated_at": "2022-09-04T14:38:52.978699Z",
"structure_string": "Li4 V4 F16\n1.0\n4.665532 0.000000 0.000000\n0.000000 5.503476 0.634654\n0.000000 -0.046724 10.222329\nLi V F\n4 4 16\ndirect\n0.505829 0.100766 0.625230 Li\n0.994170 0.100765 0.125230 Li\n0.005829 -0.100765 0.874770 Li\n0.494170 -0.100765 0.374770 Li\n0.010699 0.635027 0.625815 V\n0.489301 0.635027 0.125815 V\n0.510699 0.364974 0.874185 V\n0.989300 0.364974 0.374185 V\n0.696809 0.160347 0.449839 F\n0.803190 0.160347 0.949839 F\n0.310192 0.353644 0.049155 F\n0.189808 0.353644 0.549155 F\n0.786655 0.409036 0.201240 F\n0.713344 0.409036 0.701240 F\n0.286655 0.590965 0.298760 F\n0.196810 0.839654 0.050160 F\n0.810192 0.646357 0.450845 F\n0.689808 0.646358 0.950845 F\n0.318287 0.108646 0.801185 F\n0.303190 0.839654 0.550160 F\n0.681712 0.891355 0.198815 F\n0.818287 0.891355 0.698815 F\n0.213345 0.590965 0.798760 F\n0.181713 0.108646 0.301185 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 3.386064479852726,
"density_atomic": 0.09138907532049043,
"volume": 262.6134460364645,
"volume_molar": 6.589563072917722,
"formula_full": "Li4 V4 F16",
"formula_reduced": "LiVF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.3148858883333334,
"spacegroup": 14
}
]
}