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{
"id": "jvasp-44417",
"created_at": "2022-09-04T14:38:18.657227Z",
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"structure_string": "Li4 V2 Cr6 O16\n1.0\n2.901121 -5.024889 -0.000000\n2.901121 5.024889 0.000000\n0.000000 0.000000 9.291136\nLi V Cr O\n4 2 6 16\ndirect\n0.666667 0.333333 0.893928 Li\n0.000000 0.000000 0.995847 Li\n0.000000 0.000000 0.495847 Li\n0.333333 0.666667 0.393928 Li\n0.666667 0.333333 0.492925 V\n0.333333 0.666667 0.992925 V\n0.170812 0.829188 0.713588 Cr\n0.170812 0.341626 0.713588 Cr\n0.658374 0.829188 0.713588 Cr\n0.829188 0.658374 0.213588 Cr\n0.829188 0.170812 0.213588 Cr\n0.341626 0.170812 0.213588 Cr\n0.661871 0.830935 0.098080 O\n0.169064 0.338129 0.098080 O\n0.333333 0.666667 0.601903 O\n0.479069 0.958140 0.842163 O\n0.479070 0.520930 0.842163 O\n0.338129 0.169064 0.598081 O\n0.520930 0.479070 0.342163 O\n0.958140 0.479069 0.342163 O\n0.830935 0.661871 0.598081 O\n0.000000 0.000000 0.807838 O\n0.000000 0.000000 0.307837 O\n0.666667 0.333333 0.101902 O\n0.041859 0.520930 0.842163 O\n0.830935 0.169064 0.598081 O\n0.520930 0.041859 0.342163 O\n0.169064 0.830935 0.098080 O\n",
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{
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{
"id": "jvasp-44420",
"created_at": "2022-09-04T14:38:10.631422Z",
"updated_at": "2022-09-04T14:38:10.631447Z",
"structure_string": "V8 Si4 O16\n1.0\n4.817643 -0.000000 0.000000\n-0.000000 6.175352 0.000000\n0.000000 0.000000 10.522644\nV Si O\n8 4 16\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.994082 0.250000 0.724359 V\n0.505917 0.250000 0.224359 V\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.494083 0.750000 0.775641 V\n0.005917 0.750000 0.275641 V\n0.070029 0.250000 0.402927 Si\n0.429971 0.250000 0.902927 Si\n0.570029 0.750000 0.097073 Si\n0.929971 0.750000 0.597073 Si\n0.222311 0.035576 0.337025 O\n0.269405 0.750000 0.595937 O\n0.230594 0.750000 0.095937 O\n0.277689 0.464424 0.837025 O\n0.277689 0.035576 0.837025 O\n0.290514 0.250000 0.048893 O\n0.709486 0.750000 0.951106 O\n0.777689 0.964424 0.662974 O\n0.722311 0.964424 0.162974 O\n0.769405 0.250000 0.904063 O\n0.730594 0.250000 0.404063 O\n0.777689 0.535576 0.662974 O\n0.222311 0.464424 0.337025 O\n0.790513 0.750000 0.451106 O\n0.722311 0.535576 0.162974 O\n0.209486 0.250000 0.548893 O\n",
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{
"id": "jvasp-55269",
"created_at": "2022-09-04T14:38:18.860462Z",
"updated_at": "2022-09-04T14:38:18.860490Z",
"structure_string": "K12 As4 Se12\n1.0\n9.674337 -0.000000 -0.000000\n-0.000000 9.674337 0.000000\n-0.000000 -0.000000 9.674337\nK As Se\n12 4 12\ndirect\n0.819806 0.180195 0.680195 K\n0.680195 0.819806 0.180195 K\n0.180195 0.680195 0.819806 K\n0.319806 0.319806 0.319806 K\n0.186439 0.313560 0.686441 K\n0.313561 0.686441 0.186440 K\n0.686441 0.186440 0.313560 K\n0.813560 0.813560 0.813560 K\n0.425058 0.074942 0.925058 K\n0.074942 0.925058 0.425058 K\n0.925058 0.425058 0.074942 K\n0.574942 0.574942 0.574942 K\n0.525444 0.474556 0.974556 As\n0.974556 0.525444 0.474556 As\n0.474556 0.974556 0.525444 As\n0.025444 0.025444 0.025444 As\n0.285831 0.396025 0.996559 Se\n0.785831 0.103975 0.003441 Se\n0.714170 0.896025 0.503441 Se\n0.103975 0.003441 0.785831 Se\n0.503441 0.714170 0.896025 Se\n0.003441 0.785831 0.103975 Se\n0.396025 0.996559 0.285831 Se\n0.996559 0.285831 0.396025 Se\n0.896025 0.503441 0.714170 Se\n0.603975 0.496559 0.214169 Se\n0.496559 0.214169 0.603975 Se\n0.214169 0.603975 0.496559 Se\n",
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{
"id": "jvasp-46065",
"created_at": "2022-09-04T14:38:10.636276Z",
"updated_at": "2022-09-04T14:38:10.636292Z",
"structure_string": "K8 Mg8 O12\n1.0\n6.443983 -0.000000 -0.000000\n-0.000000 6.443983 -0.000000\n-0.000000 0.000000 10.306069\nK Mg O\n8 8 12\ndirect\n0.932411 0.735835 0.360195 K\n0.264165 0.067589 0.139805 K\n0.235835 0.567589 0.610195 K\n0.567589 0.235835 0.389805 K\n0.432411 0.764165 0.889805 K\n0.764165 0.432411 0.110195 K\n0.735835 0.932411 0.639805 K\n0.067589 0.264165 0.860195 K\n0.072138 0.222335 0.382513 Mg\n0.777664 0.927862 0.117487 Mg\n0.427862 0.722335 0.367487 Mg\n0.722335 0.427862 0.632513 Mg\n0.277665 0.572138 0.132513 Mg\n0.222335 0.072138 0.617487 Mg\n0.927862 0.777664 0.882513 Mg\n0.572138 0.277665 0.867487 Mg\n0.618670 0.618670 0.500000 O\n0.970405 0.263170 0.565587 O\n0.381329 0.381329 0.000000 O\n0.236830 0.470405 0.315587 O\n0.263170 0.970405 0.434414 O\n0.118671 0.881329 0.750000 O\n0.529595 0.763170 0.184414 O\n0.470405 0.236830 0.684414 O\n0.881329 0.118671 0.250000 O\n0.736830 0.029595 0.934414 O\n0.763170 0.529595 0.815587 O\n0.029595 0.736830 0.065587 O\n",
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"formula_full": "K8 Mg8 O12",
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{
"id": "jvasp-112279",
"created_at": "2022-09-04T14:38:26.217049Z",
"updated_at": "2022-09-04T14:38:26.217083Z",
"structure_string": "Li8 Mn6 O14\n1.0\n4.838036 0.014506 1.205296\n1.134024 6.745360 0.811577\n-0.008598 0.009997 7.603250\nLi Mn O\n8 6 14\ndirect\n0.707826 0.060323 0.568821 Li\n0.837607 0.762665 0.285505 Li\n0.577770 0.354997 0.849204 Li\n0.422229 0.645004 0.150797 Li\n0.292174 0.939678 0.431180 Li\n0.162392 0.237336 0.714496 Li\n-0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.646834 0.235364 0.222392 Mn\n0.353165 0.764637 0.777609 Mn\n0.783047 0.925514 0.927492 Mn\n0.073228 0.370852 0.359188 Mn\n0.926771 0.629149 0.640813 Mn\n0.216953 0.074487 0.072509 Mn\n0.392177 0.220052 0.450472 O\n0.531878 0.926741 0.164189 O\n0.668514 0.639742 0.873127 O\n0.975168 0.103440 0.317371 O\n0.845513 0.378961 0.599076 O\n0.900076 0.211662 0.981283 O\n0.024831 0.896561 0.682630 O\n0.331485 0.360259 0.126874 O\n0.468122 0.073260 0.835812 O\n0.773635 0.491580 0.255632 O\n0.607823 0.779949 0.549529 O\n0.226364 0.508421 0.744369 O\n0.154487 0.621040 0.400925 O\n0.099924 0.788339 0.018718 O\n",
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"formula_full": "Li8 Mn6 O14",
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{
"id": "jvasp-24270",
"created_at": "2022-09-04T14:38:18.232750Z",
"updated_at": "2022-09-04T14:38:18.232764Z",
"structure_string": "Nd6 Si4 S16 Br2\n1.0\n7.720234 0.000000 0.000000\n-3.860117 7.781208 -1.077487\n0.000000 -0.040573 10.936870\nNd Si S Br\n6 4 16 2\ndirect\n0.316867 0.391602 0.183116 Nd\n0.074733 0.391602 0.683116 Nd\n0.925266 0.608399 0.316883 Nd\n0.384802 0.000000 0.750000 Nd\n0.683132 0.608399 0.816883 Nd\n0.615198 0.000000 0.250000 Nd\n0.624578 0.318505 0.527471 Si\n0.306074 0.681496 0.972528 Si\n0.693926 0.318505 0.027471 Si\n0.375422 0.681496 0.472528 Si\n0.743168 0.294427 0.836437 S\n0.256832 0.705573 0.163562 S\n0.855110 0.568766 0.585002 S\n0.104625 0.709941 0.856649 S\n0.405663 0.130982 0.042967 S\n0.713655 0.568765 0.085002 S\n0.144890 0.431235 0.414998 S\n0.551258 0.294427 0.336437 S\n0.274682 0.869019 0.457033 S\n0.448741 0.705574 0.663562 S\n0.286345 0.431235 0.914998 S\n0.725317 0.130982 0.542967 S\n0.605315 0.709941 0.356648 S\n0.594337 0.869019 0.957033 S\n0.895374 0.290060 0.143351 S\n0.394685 0.290060 0.643351 S\n0.990226 0.000000 0.750000 Br\n0.009774 0.000000 0.250000 Br\n",
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"formula_full": "Nd6 Si4 S16 Br2",
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{
"id": "jvasp-26741",
"created_at": "2022-09-04T14:38:18.217646Z",
"updated_at": "2022-09-04T14:38:18.217665Z",
"structure_string": "K8 P4 O16\n1.0\n0.000000 5.902257 0.022585\n10.201211 0.000000 0.000000\n0.000000 -1.200981 -7.256126\nK P O\n8 4 16\ndirect\n0.747689 0.915391 0.172858 K\n0.252312 0.415391 0.327143 K\n0.252312 0.084609 0.827143 K\n0.747689 0.584609 0.672858 K\n0.238663 0.769892 0.471988 K\n0.761337 0.269892 0.028012 K\n0.761337 0.230108 0.528013 K\n0.238664 0.730108 0.971989 K\n0.273632 0.423609 0.778064 P\n0.726369 0.576391 0.221937 P\n0.273632 0.076391 0.278064 P\n0.726369 0.923609 0.721937 P\n0.223574 0.946874 0.175678 O\n0.548154 0.659197 0.296866 O\n0.388187 0.461940 -0.000926 O\n0.611814 0.961940 0.500927 O\n0.936781 0.650300 0.182119 O\n0.548154 0.840803 0.796867 O\n0.063220 0.349700 0.817882 O\n0.451847 0.340803 0.703135 O\n0.223574 0.553126 0.675679 O\n0.388187 0.038060 0.499074 O\n0.611814 0.538060 0.000927 O\n0.776427 0.053126 0.824323 O\n0.936781 0.849700 0.682120 O\n0.451847 0.159197 0.203135 O\n0.063220 0.150300 0.317882 O\n0.776427 0.446874 0.324323 O\n",
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{
"id": "jvasp-34725",
"created_at": "2022-09-04T14:38:18.263296Z",
"updated_at": "2022-09-04T14:38:18.263308Z",
"structure_string": "Al8 Bi4 S16\n1.0\n7.549426 -0.000000 -0.000000\n0.000000 7.549426 0.000000\n0.000000 0.000000 12.003660\nAl Bi S\n8 4 16\ndirect\n0.500000 0.000000 0.750000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.250000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.500000 0.250000 Al\n0.000000 0.500000 0.750000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.132084 Bi\n0.000000 0.000000 0.367916 Bi\n0.500000 0.500000 0.867916 Bi\n0.000000 0.000000 0.632084 Bi\n0.663621 0.842183 0.124888 S\n0.657818 0.163621 0.375112 S\n0.842183 0.663621 0.875112 S\n0.157818 0.336380 0.875112 S\n0.657818 0.836380 0.624888 S\n0.163621 0.657818 0.624888 S\n0.157818 0.663621 0.124888 S\n0.163621 0.342182 0.375112 S\n0.663621 0.157818 0.875112 S\n0.836380 0.657818 0.375112 S\n0.342182 0.163621 0.624888 S\n0.842183 0.336380 0.124888 S\n0.336380 0.157818 0.124888 S\n0.336380 0.842183 0.875112 S\n0.342182 0.836380 0.375112 S\n0.836380 0.342182 0.624888 S\n",
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{
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"created_at": "2022-09-04T14:38:09.485568Z",
"updated_at": "2022-09-04T14:38:09.485603Z",
"structure_string": "Li4 Mn4 B4 O16\n1.0\n4.433910 0.000000 0.000000\n0.000000 5.472424 0.000000\n0.000000 0.000000 9.402558\nLi Mn B O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.989434 0.250000 0.729442 Mn\n0.510566 0.250000 0.229442 Mn\n0.489434 0.749999 0.770559 Mn\n0.010566 0.749999 0.270559 Mn\n0.561960 0.749999 0.090760 B\n0.938041 0.749999 0.590761 B\n0.061960 0.250000 0.409240 B\n0.438041 0.250000 0.909240 B\n0.244289 0.749999 0.102775 O\n0.255711 0.749999 0.602775 O\n0.680925 0.749999 0.946550 O\n0.819075 0.749999 0.446550 O\n0.775388 0.539003 0.669790 O\n0.724612 0.539003 0.169790 O\n0.224612 0.460996 0.330211 O\n0.224612 0.039003 0.330211 O\n0.744289 0.250000 0.397225 O\n0.319075 0.250000 0.053450 O\n0.755711 0.250000 0.897225 O\n0.180925 0.250000 0.553450 O\n0.775388 0.960996 0.669790 O\n0.275388 0.039003 0.830211 O\n0.275388 0.460996 0.830211 O\n0.724612 0.960996 0.169790 O\n",
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{
"id": "jvasp-59044",
"created_at": "2022-09-04T14:38:18.226974Z",
"updated_at": "2022-09-04T14:38:18.226999Z",
"structure_string": "Ca4 Nb8 O16\n1.0\n5.114132 -0.000000 0.000000\n-0.000000 5.907895 0.000000\n0.000000 0.000000 11.958302\nCa Nb O\n4 8 16\ndirect\n0.309460 0.250000 0.996197 Ca\n0.309460 0.749999 0.503802 Ca\n0.690540 0.749999 0.003802 Ca\n0.690540 0.250000 0.496197 Ca\n0.844185 0.000000 0.250000 Nb\n0.155815 0.500000 0.750000 Nb\n0.844185 0.500000 0.250000 Nb\n0.155815 0.000000 0.750000 Nb\n0.659209 0.250000 0.753877 Nb\n0.340791 0.250000 0.253877 Nb\n0.340791 0.749999 0.246123 Nb\n0.659209 0.749999 0.746123 Nb\n0.006401 0.749999 0.138813 O\n0.014155 0.250000 0.142382 O\n0.014155 0.749999 0.357618 O\n0.993599 0.749999 0.638813 O\n0.993599 0.250000 0.861186 O\n0.006401 0.250000 0.361187 O\n0.507787 0.995358 0.363177 O\n0.507787 0.504641 0.363177 O\n0.492212 0.495359 0.636823 O\n0.492212 0.504641 0.863177 O\n0.492212 0.004641 0.636823 O\n0.492212 0.995358 0.863177 O\n0.985845 0.250000 0.642382 O\n0.507787 0.495359 0.136823 O\n0.507787 0.004641 0.136823 O\n0.985845 0.749999 0.857618 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Nb",
"O"
],
"chemical_system": "Ca-Nb-O",
"density": 5.329244524034999,
"density_atomic": 0.07749680765209802,
"volume": 361.30520531502145,
"volume_molar": 7.770824299027711,
"formula_full": "Ca4 Nb8 O16",
"formula_reduced": "CaNb2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.884529031428571,
"spacegroup": 57
},
{
"id": "jvasp-47250",
"created_at": "2022-09-04T14:38:09.411293Z",
"updated_at": "2022-09-04T14:38:09.411311Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n7.132307 0.000000 0.000000\n-0.000000 7.132307 -0.000000\n0.000000 0.000000 7.132307\nLi Fe P O\n4 4 4 16\ndirect\n0.194242 0.694243 0.805758 Li\n0.305758 0.305758 0.305758 Li\n0.694243 0.805758 0.194242 Li\n0.805758 0.194242 0.694243 Li\n0.249676 0.750324 0.250324 Fe\n0.250324 0.249676 0.750324 Fe\n0.749677 0.749677 0.749677 Fe\n0.750324 0.250324 0.249676 Fe\n0.536387 0.463613 0.963613 P\n0.463613 0.963613 0.536387 P\n0.963613 0.536387 0.463613 P\n0.036387 0.036387 0.036387 P\n0.828395 0.032160 0.109035 O\n0.890965 0.328395 0.467840 O\n0.609035 0.671606 0.967840 O\n0.671606 0.967840 0.609035 O\n0.657940 0.342061 0.842061 O\n0.467840 0.890965 0.328395 O\n0.532160 0.390965 0.171606 O\n0.157940 0.157940 0.157940 O\n0.328395 0.467840 0.890965 O\n0.390965 0.171606 0.532160 O\n0.109035 0.828395 0.032160 O\n0.171606 0.532160 0.390965 O\n0.842061 0.657940 0.342061 O\n0.967840 0.609035 0.671606 O\n0.342061 0.842061 0.657940 O\n0.032160 0.109035 0.828395 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.8880761409827778,
"density_atomic": 0.07717345537778729,
"volume": 362.8190530400845,
"volume_molar": 7.803383599347482,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4478107142857146,
"spacegroup": 198
}
]
}