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{
"id": "jvasp-120585",
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"structure_string": "V4 S4 O16\n1.0\n4.780022 -0.000004 0.000001\n0.000007 8.810249 0.000238\n-0.000002 -0.000165 6.695697\nV S O\n4 4 16\ndirect\n-0.000001 -0.000000 0.500001 V\n0.500000 0.500000 0.500002 V\n-0.000001 0.000000 -0.000002 V\n0.500003 0.500000 0.000001 V\n0.490459 0.178425 0.249999 S\n0.990463 0.321575 0.750001 S\n0.009541 0.678425 0.250000 S\n0.509537 0.821575 0.750001 S\n0.143221 0.626441 0.434875 O\n0.143221 0.626441 0.065126 O\n0.856783 0.373560 0.565127 O\n0.856785 0.373559 0.934876 O\n0.356779 0.126439 0.434873 O\n0.356779 0.126442 0.065124 O\n0.024871 0.850538 0.249999 O\n0.207847 0.874716 0.750000 O\n0.475129 0.350538 0.250000 O\n0.975127 0.149463 0.749999 O\n0.643216 0.873559 0.565126 O\n0.707850 0.625282 0.250001 O\n0.292155 0.374715 0.750002 O\n0.792150 0.125283 0.250000 O\n0.524872 0.649462 0.750001 O\n0.643216 0.873560 0.934875 O\n",
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{
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"updated_at": "2022-09-04T14:38:50.494209Z",
"structure_string": "Rb6 Mn6 O12\n1.0\n6.530789 -0.012938 0.156892\n1.457740 7.393846 1.686464\n-0.036795 -0.004073 8.516458\nRb Mn O\n6 6 12\ndirect\n0.159044 0.112693 0.118504 Rb\n0.840960 0.887310 0.881501 Rb\n0.822217 0.874215 0.468743 Rb\n0.177781 0.125785 0.531256 Rb\n0.017332 0.456959 0.764753 Rb\n0.982668 0.543043 0.235240 Rb\n0.597753 0.320595 0.117749 Mn\n0.400050 0.675037 0.549944 Mn\n0.402246 0.679403 0.882251 Mn\n0.582931 0.318951 0.785078 Mn\n0.417070 0.681050 0.214922 Mn\n0.599950 0.324964 0.450057 Mn\n0.603274 0.629192 0.721958 O\n0.227313 0.779082 0.362542 O\n0.772690 0.220925 0.637456 O\n0.791146 0.237011 0.298593 O\n0.208852 0.762987 0.701407 O\n0.226132 0.770909 0.037020 O\n0.773874 0.229093 0.962980 O\n0.611191 0.615618 0.394841 O\n0.388808 0.384381 0.605158 O\n0.387992 0.381842 0.945011 O\n0.612011 0.618152 0.054988 O\n0.396725 0.370812 0.278042 O\n",
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{
"id": "jvasp-119366",
"created_at": "2022-09-04T14:38:49.295295Z",
"updated_at": "2022-09-04T14:38:49.295322Z",
"structure_string": "V6 O9 F9\n1.0\n5.035520 -0.003383 -0.022364\n-2.511185 4.428521 -0.089428\n-0.004007 0.039701 13.076930\nV O F\n6 9 9\ndirect\n0.996466 0.972479 0.486417 V\n0.948799 0.977209 0.997986 V\n0.643285 0.324994 0.156709 V\n0.381488 0.677062 0.328924 V\n0.715376 0.349486 0.664249 V\n0.324186 0.637920 0.824739 V\n0.668553 0.923339 0.417972 O\n0.655721 0.746863 0.919164 O\n0.921809 0.264034 0.588007 O\n0.393971 0.417155 0.750953 O\n0.596774 0.590217 0.252318 O\n0.766188 0.084134 0.086129 O\n0.980825 0.589177 0.753550 O\n0.354982 0.264357 0.082041 O\n0.077943 0.746809 0.418346 O\n0.722900 0.665437 0.583820 F\n0.002544 0.405804 0.255239 F\n0.395191 0.997327 0.249593 F\n0.320760 0.070079 0.589758 F\n0.052733 0.337784 0.919473 F\n0.280395 0.338005 0.421285 F\n0.590977 0.007064 0.752514 F\n0.254950 0.941345 0.917961 F\n0.953190 0.671919 0.082854 F\n",
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"formula_full": "V6 O9 F9",
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{
"id": "jvasp-119376",
"created_at": "2022-09-04T14:38:50.751367Z",
"updated_at": "2022-09-04T14:38:50.751391Z",
"structure_string": "Na8 Mn4 O12\n1.0\n9.328777 -0.001504 3.521269\n7.928251 4.918385 1.857765\n-0.001156 0.004059 5.379035\nNa Mn O\n8 4 12\ndirect\n0.994146 0.994146 0.505854 Na\n0.422510 0.422511 0.577490 Na\n0.827489 0.827489 0.672511 Na\n0.255853 0.255854 0.744146 Na\n0.744147 0.744146 0.255854 Na\n0.672510 0.672511 0.827490 Na\n0.577489 0.577489 0.422511 Na\n0.505853 0.505854 0.994146 Na\n0.165795 0.165795 0.334205 Mn\n0.084204 0.084205 0.915795 Mn\n0.915796 0.915795 0.084205 Mn\n0.334205 0.334205 0.165796 Mn\n0.196455 0.803544 0.803545 O\n0.155582 0.658139 0.296548 O\n0.658139 0.155582 0.889731 O\n0.094418 0.591860 0.953454 O\n0.591860 0.094419 0.360268 O\n0.053545 0.446455 0.446456 O\n0.446455 0.053545 0.053545 O\n0.360269 0.953453 0.591861 O\n0.953453 0.360269 0.094419 O\n0.889731 0.296547 0.658139 O\n0.296548 0.889731 0.155582 O\n0.803544 0.196456 0.196456 O\n",
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{
"id": "jvasp-122110",
"created_at": "2022-09-04T14:38:55.303243Z",
"updated_at": "2022-09-04T14:38:55.303270Z",
"structure_string": "Nd16 Cd4 Ir4\n1.0\n8.586709 -0.000000 4.957538\n2.862236 8.095626 4.957538\n-0.000000 -0.000000 9.915077\nNd Cd Ir\n16 4 4\ndirect\n0.349035 0.349035 0.349035 Nd\n0.938318 0.938318 0.561682 Nd\n0.561682 0.561682 0.938318 Nd\n0.938318 0.561682 0.938318 Nd\n0.561683 0.938318 0.561682 Nd\n0.938318 0.561682 0.561682 Nd\n0.809329 0.809329 0.190671 Nd\n0.190671 0.190671 0.809329 Nd\n0.561683 0.938318 0.938318 Nd\n0.190671 0.809329 0.190671 Nd\n0.190671 0.809329 0.809329 Nd\n0.809329 0.190671 0.190671 Nd\n0.952896 0.349035 0.349035 Nd\n0.349035 0.952896 0.349035 Nd\n0.349035 0.349035 0.952896 Nd\n0.809329 0.190671 0.809329 Nd\n0.580478 0.580478 0.580478 Cd\n0.580478 0.580478 0.258565 Cd\n0.580478 0.258565 0.580478 Cd\n0.258565 0.580478 0.580478 Cd\n0.141763 0.574710 0.141763 Ir\n0.141763 0.141763 0.141763 Ir\n0.141763 0.141763 0.574710 Ir\n0.574710 0.141763 0.141763 Ir\n",
"nsites": 24,
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},
{
"id": "jvasp-119288",
"created_at": "2022-09-04T14:38:50.310579Z",
"updated_at": "2022-09-04T14:38:50.310606Z",
"structure_string": "Li2 Ga2 W4 O16\n1.0\n5.700089 -0.000000 0.000000\n0.000000 4.934866 0.060166\n-0.000000 -0.059608 9.320844\nLi Ga W O\n2 2 4 16\ndirect\n0.341075 0.250000 0.500000 Li\n0.658925 0.750000 0.500000 Li\n0.331656 0.250000 0.000000 Ga\n0.668344 0.750001 0.000000 Ga\n0.181913 0.755090 0.748375 W\n0.181913 0.744911 0.251626 W\n0.818088 0.255090 0.748374 W\n0.818088 0.244910 0.251625 W\n0.380125 0.899963 0.626309 O\n0.380125 0.600038 0.373691 O\n0.898478 0.563117 0.350603 O\n0.619875 0.100038 0.373691 O\n0.617912 0.089845 0.885543 O\n0.617912 0.410154 0.114456 O\n0.382089 0.910155 0.114457 O\n0.882463 0.926088 0.131038 O\n0.101522 0.436884 0.649397 O\n0.882463 0.573912 0.868963 O\n0.898478 0.936884 0.649397 O\n0.117537 0.426088 0.131037 O\n0.117537 0.073912 0.868962 O\n0.382089 0.589846 0.885543 O\n0.619875 0.399962 0.626309 O\n0.101522 0.063116 0.350603 O\n",
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{
"id": "jvasp-119743",
"created_at": "2022-09-04T14:38:50.500678Z",
"updated_at": "2022-09-04T14:38:50.500700Z",
"structure_string": "V6 O6 F12\n1.0\n5.035259 -0.000791 -0.025062\n-2.516673 4.353381 -0.014665\n0.007756 -0.022615 13.162768\nV O F\n6 6 12\ndirect\n0.011601 0.017388 0.500873 V\n0.980407 0.979001 0.998320 V\n0.602566 0.305499 0.165508 V\n0.301911 0.694466 0.334796 V\n0.732424 0.359834 0.667013 V\n0.354223 0.661628 0.835369 V\n0.937471 0.269793 0.582043 O\n0.073511 0.748089 0.417111 O\n0.663537 0.735726 0.917269 O\n0.321905 0.255475 0.084326 O\n0.391379 0.001284 0.250319 O\n0.009699 0.595395 0.749031 O\n0.933451 0.649438 0.085415 F\n-0.003017 0.391763 0.250505 F\n0.339494 0.065069 0.585438 F\n0.051636 0.330273 0.916722 F\n0.286821 0.349734 0.413953 F\n0.620921 -0.005308 0.745791 F\n0.715058 0.049435 0.087495 F\n0.399779 0.378314 0.749209 F\n0.607732 0.611201 0.249792 F\n0.277262 0.942829 0.915923 F\n0.720618 0.665934 0.584105 F\n0.669637 0.947749 0.413673 F\n",
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},
{
"id": "jvasp-119222",
"created_at": "2022-09-04T14:38:50.302248Z",
"updated_at": "2022-09-04T14:38:50.302273Z",
"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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{
"id": "jvasp-122016",
"created_at": "2022-09-04T14:38:51.386131Z",
"updated_at": "2022-09-04T14:38:51.386152Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.523523 -0.140480 -1.293956\n-0.199543 5.539884 -1.416724\n0.046971 0.050251 6.380494\nLi Mn Co O\n7 2 3 12\ndirect\n0.822448 0.832956 0.323583 Li\n0.658210 0.164546 0.674744 Li\n0.494513 0.505539 0.996415 Li\n0.339638 0.834375 0.332607 Li\n0.182845 0.163514 0.677632 Li\n0.001258 0.499998 0.995963 Li\n0.498149 0.997760 0.996205 Li\n0.003650 0.995082 0.997428 Mn\n0.826475 0.330060 0.331275 Mn\n0.332496 0.330647 0.330988 Co\n0.169851 0.670401 0.668863 Co\n0.665764 0.670049 0.668118 Co\n0.921143 0.901647 0.680215 O\n0.077603 0.097203 0.321208 O\n0.915444 0.432385 0.651531 O\n0.759573 0.758992 0.986615 O\n0.588303 0.108383 0.340276 O\n0.412568 0.438913 0.651037 O\n0.236187 0.758980 0.989677 O\n0.585451 0.564903 0.343814 O\n0.416730 0.892947 0.662574 O\n0.240108 0.240048 0.011931 O\n0.084912 0.566110 0.349441 O\n0.766677 0.244552 0.017849 O\n",
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},
{
"id": "jvasp-122061",
"created_at": "2022-09-04T14:38:54.387533Z",
"updated_at": "2022-09-04T14:38:54.387561Z",
"structure_string": "Nd8 H8 O8\n1.0\n7.901819 -0.000000 0.000000\n0.000000 7.901819 0.000000\n-0.000000 -0.000000 5.574895\nNd H O\n8 8 8\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 -0.000000 Nd\n0.500000 0.000000 0.052019 Nd\n-0.000000 0.500000 0.947982 Nd\n0.250000 0.750000 0.500000 Nd\n0.250000 0.250000 0.500000 Nd\n0.750000 0.750000 0.500000 Nd\n0.750000 0.250000 0.500000 Nd\n0.229463 0.500000 0.247021 H\n0.770537 0.500000 0.247021 H\n-0.000000 0.729463 0.247021 H\n-0.000000 0.270537 0.247021 H\n0.270537 0.000000 0.752979 H\n0.729463 0.000000 0.752979 H\n0.500000 0.770537 0.752979 H\n0.500000 0.229463 0.752979 H\n0.500000 0.264698 0.256087 O\n0.500000 0.735302 0.256087 O\n0.764698 0.000000 0.256087 O\n0.235302 0.000000 0.256087 O\n-0.000000 0.235302 0.743914 O\n-0.000000 0.764698 0.743914 O\n0.735302 0.500000 0.743914 O\n0.264698 0.500000 0.743914 O\n",
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{
"id": "jvasp-118986",
"created_at": "2022-09-04T14:38:50.733823Z",
"updated_at": "2022-09-04T14:38:50.733851Z",
"structure_string": "Li7 Co5 O12\n1.0\n5.087273 0.003130 -2.503311\n-1.931158 5.997825 -0.708738\n-0.036495 0.031784 6.340154\nLi Co O\n7 5 12\ndirect\n0.747918 -0.000978 0.496181 Li\n0.255403 0.325409 0.834764 Li\n0.258707 0.677694 0.164591 Li\n0.741291 0.322306 0.835407 Li\n0.252080 0.000977 0.503818 Li\n0.744595 0.674592 0.165235 Li\n0.500000 0.000000 -0.000000 Li\n0.995401 0.330674 0.329738 Co\n0.004597 0.669326 0.670260 Co\n0.500508 0.669337 0.670997 Co\n0.000000 0.000000 0.000000 Co\n0.499490 0.330663 0.329002 Co\n0.889680 0.017490 0.242376 O\n0.110318 0.982510 0.757623 O\n0.641235 0.339930 0.110394 O\n0.629729 0.651597 0.435525 O\n0.128804 0.319572 0.099149 O\n0.638659 0.982713 0.757860 O\n0.132642 0.652681 0.436882 O\n0.361339 0.017287 0.242138 O\n0.867356 0.347319 0.563116 O\n0.871194 0.680428 0.900850 O\n0.370269 0.348403 0.564474 O\n0.358763 0.660070 0.889604 O\n",
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"chemical_system": "Co-Li-O",
"density": 4.600083739091861,
"density_atomic": 0.12421516882783791,
"volume": 193.2131174193707,
"volume_molar": 4.8481524574077435,
"formula_full": "Li7 Co5 O12",
"formula_reduced": "Li7Co5O12",
"formula_anonymous": "A5B7C12",
"energy_above_hull": 2.5958056875,
"spacegroup": 2
},
{
"id": "jvasp-119427",
"created_at": "2022-09-04T14:38:51.341632Z",
"updated_at": "2022-09-04T14:38:51.341666Z",
"structure_string": "Nb4 F20\n1.0\n8.586648 0.147882 -0.086592\n-3.098720 8.009389 -0.086592\n-0.133850 -0.198955 4.824370\nNb F\n4 20\ndirect\n0.743240 0.743239 0.097006 Nb\n0.256761 0.256761 0.902994 Nb\n0.797545 0.202455 0.500000 Nb\n0.202455 0.797545 0.500000 Nb\n0.827021 0.405245 0.688189 F\n0.594755 0.172979 0.311812 F\n0.072982 0.702067 0.802090 F\n0.297933 0.927018 0.197911 F\n0.927018 0.297933 0.197911 F\n0.702066 0.072982 0.802090 F\n0.972342 0.790975 0.325238 F\n0.209025 0.027658 0.674763 F\n0.027658 0.209026 0.674763 F\n0.734440 0.532710 0.206049 F\n0.405245 0.827021 0.688189 F\n0.467290 0.265561 0.793951 F\n0.265560 0.467290 0.793951 F\n0.532711 0.734440 0.206049 F\n0.364144 0.364144 0.244105 F\n0.635856 0.635856 0.755896 F\n0.115586 0.115586 0.148731 F\n0.884414 0.884414 0.851270 F\n0.790975 0.972342 0.325238 F\n0.172979 0.594755 0.311812 F\n",
"nsites": 24,
"nelements": 2,
"elements": [
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"F"
],
"chemical_system": "F-Nb",
"density": 3.739941234426726,
"density_atomic": 0.07191903614428677,
"volume": 333.7085879717613,
"volume_molar": 8.37350037327829,
"formula_full": "Nb4 F20",
"formula_reduced": "NbF5",
"formula_anonymous": "AB5",
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"spacegroup": 12
}
]
}