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{
"id": "jvasp-30246",
"created_at": "2022-09-04T14:38:01.635722Z",
"updated_at": "2022-09-04T14:38:01.635740Z",
"structure_string": "Mn6 O2 F12\n1.0\n7.409670 0.582232 -0.007945\n-0.336759 4.915507 0.375669\n3.186600 -1.228719 7.027403\nMn O F\n6 2 12\ndirect\n0.269497 0.455859 0.074990 Mn\n0.146690 0.959064 0.789406 Mn\n0.482255 0.712061 0.362184 Mn\n0.517745 0.287939 0.637815 Mn\n0.853310 0.040936 0.210593 Mn\n0.730503 0.544140 0.925009 Mn\n0.683882 0.796665 0.140342 O\n0.316118 0.203335 0.859657 O\n0.937440 0.739895 0.758395 F\n0.663396 0.386319 0.380114 F\n0.679973 0.914014 0.468278 F\n0.473018 0.666159 0.897103 F\n0.526983 0.333841 0.102896 F\n0.255545 0.710180 0.288614 F\n0.336604 0.613681 0.619885 F\n0.062560 0.260105 0.241604 F\n0.744455 0.289819 0.711385 F\n0.080974 0.765452 0.031546 F\n0.320027 0.085986 0.531721 F\n0.919026 0.234548 -0.031547 F\n",
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{
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"updated_at": "2022-09-04T14:38:01.709930Z",
"structure_string": "Mg4 Bi2 As2 O12\n1.0\n5.457287 0.000000 0.000000\n-0.000000 6.695514 -3.005195\n0.000000 -0.034796 7.338930\nMg Bi As O\n4 2 2 12\ndirect\n0.250000 0.286247 0.104448 Mg\n0.750000 0.104448 0.286247 Mg\n0.250000 0.895551 0.713752 Mg\n0.750000 0.713752 0.895551 Mg\n0.250000 0.404988 0.595011 Bi\n0.750000 0.595011 0.404988 Bi\n0.250000 0.802418 0.197581 As\n0.750000 0.197581 0.802418 As\n0.492650 0.116431 0.883568 O\n0.500000 0.329044 0.329044 O\n0.750000 0.093414 0.548809 O\n0.500000 0.670955 0.670955 O\n0.000000 0.329044 0.329044 O\n0.250000 0.548809 0.093414 O\n0.250000 0.906585 0.451190 O\n0.000000 0.670955 0.670955 O\n0.992651 0.883568 0.116431 O\n0.007350 0.116431 0.883568 O\n0.507350 0.883568 0.116431 O\n0.750000 0.451190 0.906585 O\n",
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{
"id": "jvasp-29431",
"created_at": "2022-09-04T14:37:58.167097Z",
"updated_at": "2022-09-04T14:37:58.167129Z",
"structure_string": "Cd4 Sb4 S8 Cl4\n1.0\n3.955727 0.000000 0.000000\n-0.000000 9.587592 0.000000\n0.000000 0.000000 12.573216\nCd Sb S Cl\n4 4 8 4\ndirect\n0.750001 0.000188 0.269140 Cd\n0.250000 0.499812 0.769140 Cd\n0.250000 -0.000188 0.730860 Cd\n0.750001 0.500188 0.230860 Cd\n0.750001 0.812576 0.969930 Sb\n0.750001 0.312576 0.530070 Sb\n0.250000 0.187424 0.030070 Sb\n0.250000 0.687423 0.469930 Sb\n0.750001 0.741238 0.332996 S\n0.250000 0.258762 0.667004 S\n0.250000 0.946881 0.110406 S\n0.250000 0.758762 0.832996 S\n0.750001 0.053119 0.889594 S\n0.250000 0.446881 0.389594 S\n0.750001 0.241238 0.167004 S\n0.750001 0.553119 0.610406 S\n0.750001 0.426241 0.896070 Cl\n0.250000 0.073759 0.396070 Cl\n0.250000 0.573759 0.103930 Cl\n0.750001 0.926241 0.603931 Cl\n",
"nsites": 20,
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"elements": [
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"S",
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],
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"density_atomic": 0.04194186742736233,
"volume": 476.8504891833276,
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"formula_full": "Cd4 Sb4 S8 Cl4",
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{
"id": "jvasp-45252",
"created_at": "2022-09-04T14:38:04.553988Z",
"updated_at": "2022-09-04T14:38:04.554013Z",
"structure_string": "Na4 Ge2 Te2 O12\n1.0\n2.587209 -4.481177 0.000000\n2.587209 4.481177 0.000000\n-0.000000 0.000000 10.627658\nNa Ge Te O\n4 2 2 12\ndirect\n0.666667 0.333333 0.961555 Na\n0.666667 0.333333 0.538445 Na\n0.333333 0.666667 0.461555 Na\n0.333333 0.666667 0.038445 Na\n0.333333 0.666667 0.750000 Ge\n0.666667 0.333333 0.250000 Ge\n0.000000 0.000000 0.250000 Te\n0.000000 0.000000 0.750000 Te\n0.285382 0.338930 0.646376 O\n0.053549 0.714618 0.646376 O\n0.661070 0.714618 0.853625 O\n0.053549 0.338930 0.853625 O\n0.946451 0.285382 0.353624 O\n0.338930 0.285382 0.146376 O\n0.338930 0.053549 0.353624 O\n0.714618 0.053549 0.146376 O\n0.661070 0.946451 0.646376 O\n0.946451 0.661070 0.146376 O\n0.714618 0.661070 0.353624 O\n0.285382 0.946451 0.853625 O\n",
"nsites": 20,
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],
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"density_atomic": 0.08115939821331764,
"volume": 246.42863846072916,
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"formula_full": "Na4 Ge2 Te2 O12",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-38192",
"created_at": "2022-09-04T14:37:58.626341Z",
"updated_at": "2022-09-04T14:37:58.626356Z",
"structure_string": "K4 Be4 H12\n1.0\n0.000000 6.739348 0.019420\n5.426285 0.000000 0.000000\n0.000000 -2.457220 -8.676073\nK Be H\n4 4 12\ndirect\n0.230248 0.249972 0.201101 K\n0.769753 0.749972 0.298899 K\n0.230248 0.250027 0.701100 K\n0.769752 0.750027 0.798899 K\n0.752623 0.250045 0.000493 Be\n0.247377 0.750045 0.499506 Be\n0.752623 0.249955 0.500493 Be\n0.247377 0.749954 0.999506 Be\n0.626225 0.249874 0.847847 H\n0.373775 0.749873 0.652152 H\n0.826336 0.026425 0.572358 H\n0.826539 0.473301 0.572515 H\n0.173461 0.526698 0.427485 H\n0.826336 0.473574 0.072358 H\n0.626225 0.250126 0.347847 H\n0.373775 0.750126 0.152153 H\n0.173664 0.526425 0.927642 H\n0.826539 0.026698 0.072515 H\n0.173665 0.973574 0.427642 H\n0.173461 0.973301 0.927485 H\n",
"nsites": 20,
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"volume": 317.02178035589196,
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"formula_full": "K4 Be4 H12",
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},
{
"id": "jvasp-23721",
"created_at": "2022-09-04T14:37:37.173063Z",
"updated_at": "2022-09-04T14:37:37.173087Z",
"structure_string": "Sc4 Si2 B4 Ir10\n1.0\n9.247272 0.000000 -0.000000\n0.000000 9.247272 0.000000\n-0.000000 0.000000 3.139898\nSc Si B Ir\n4 2 4 10\ndirect\n0.175236 0.675236 0.000000 Sc\n0.675236 0.824763 0.000000 Sc\n0.324763 0.175236 0.000000 Sc\n0.824763 0.324763 0.000000 Sc\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.124020 0.375980 0.000000 B\n0.624020 0.124020 0.000000 B\n0.375980 0.875980 0.000000 B\n0.875980 0.624020 0.000000 B\n0.212266 0.929445 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.287733 0.429446 0.500000 Ir\n0.712267 0.570554 0.500000 Ir\n0.570554 0.287733 0.500000 Ir\n0.429446 0.712267 0.500000 Ir\n0.929445 0.787732 0.500000 Ir\n0.787732 0.070554 0.500000 Ir\n0.070554 0.212266 0.500000 Ir\n",
"nsites": 20,
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],
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"density_atomic": 0.07448815049699087,
"volume": 268.49908161980676,
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"formula_full": "Sc4 Si2 B4 Ir10",
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},
{
"id": "jvasp-36679",
"created_at": "2022-09-04T14:38:01.115382Z",
"updated_at": "2022-09-04T14:38:01.115418Z",
"structure_string": "Y4 W4 N12\n1.0\n-3.104382 5.141570 -1.724062\n0.067248 -0.024742 -7.252343\n-5.075662 -5.063087 1.097461\nY W N\n4 4 12\ndirect\n0.750000 0.298831 0.298831 Y\n0.749999 0.911902 0.911902 Y\n0.250000 0.701169 0.701169 Y\n0.250000 0.088097 0.088097 Y\n0.236679 0.198593 0.617603 W\n0.763320 0.801406 0.382397 W\n0.263320 0.617602 0.198593 W\n0.736679 0.382397 0.801406 W\n0.952586 0.365565 0.646238 N\n0.047413 0.634434 0.353761 N\n0.547413 0.646238 0.365565 N\n0.350546 0.372303 0.103260 N\n0.649454 0.627696 0.896739 N\n0.452586 0.353761 0.634434 N\n0.850545 0.896739 0.627696 N\n0.848530 0.221727 0.001313 N\n0.151470 0.778273 -0.001314 N\n0.149454 0.103260 0.372303 N\n0.651470 0.001313 0.221727 N\n0.348529 -0.001313 0.778273 N\n",
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],
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"density_atomic": 0.06584093747034539,
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"formula_full": "Y4 W4 N12",
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{
"id": "jvasp-54967",
"created_at": "2022-09-04T14:38:02.273100Z",
"updated_at": "2022-09-04T14:38:02.273122Z",
"structure_string": "Rb4 Yb4 Br12\n1.0\n7.645503 0.000000 0.000000\n-0.000000 7.963696 0.000000\n0.000000 0.000000 11.086886\nYb Rb Br\n4 4 12\ndirect\n0.500000 0.000000 0.500000 Yb\n0.500000 0.000000 0.000000 Yb\n0.000000 0.500000 0.500000 Yb\n0.000000 0.500000 0.000000 Yb\n0.479411 0.565953 0.750000 Rb\n0.520588 0.434048 0.250000 Rb\n0.979411 0.934048 0.250000 Rb\n0.020589 0.065952 0.750000 Rb\n0.803466 0.200484 0.460041 Br\n0.696533 0.700484 0.460041 Br\n0.196533 0.799517 0.539959 Br\n0.920581 0.489042 0.750000 Br\n0.803466 0.200484 0.039959 Br\n0.420581 0.010958 0.250000 Br\n0.079419 0.510958 0.250000 Br\n0.579419 0.989043 0.750000 Br\n0.303466 0.299517 0.539959 Br\n0.303466 0.299517 0.960041 Br\n0.696533 0.700484 0.039959 Br\n0.196533 0.799517 0.960041 Br\n",
"nsites": 20,
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],
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"volume": 675.0412593576795,
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"formula_full": "Rb4 Yb4 Br12",
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"spacegroup": 62
},
{
"id": "jvasp-19396",
"created_at": "2022-09-04T14:37:36.119649Z",
"updated_at": "2022-09-04T14:37:36.119676Z",
"structure_string": "Ca4 Sb2 Mo2 O12\n1.0\n0.000000 5.559729 -0.035266\n8.036466 0.000000 0.000000\n0.000000 0.026688 -5.819631\nCa Sb Mo O\n4 2 2 12\ndirect\n0.482009 0.250000 0.565390 Ca\n0.517991 0.750000 0.434611 Ca\n0.011405 0.250000 0.057845 Ca\n0.988596 0.750000 0.942155 Ca\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Mo\n0.500000 0.000000 0.000000 Mo\n0.329967 0.438922 0.288769 O\n0.599893 0.250000 0.962587 O\n0.670033 0.938922 0.711232 O\n0.116466 0.750000 0.545839 O\n0.206474 0.059747 0.820194 O\n0.793527 0.940254 0.179807 O\n0.206474 0.440254 0.820194 O\n0.329967 0.061078 0.288769 O\n0.883535 0.250000 0.454161 O\n0.670033 0.561079 0.711232 O\n0.793527 0.559747 0.179807 O\n0.400108 0.750000 0.037414 O\n",
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],
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"formula_full": "Ca4 Sb2 Mo2 O12",
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},
{
"id": "jvasp-58320",
"created_at": "2022-09-04T14:37:37.149323Z",
"updated_at": "2022-09-04T14:37:37.149333Z",
"structure_string": "Na2 Al2 Si4 O12\n1.0\n5.141112 -0.003412 1.174615\n1.327749 6.249903 0.615891\n-0.002260 0.005397 6.418995\nNa Al Si O\n2 2 4 12\ndirect\n0.250000 0.699196 0.300804 Na\n0.750000 0.300804 0.699196 Na\n0.250000 0.093071 0.906929 Al\n0.750000 0.906929 0.093071 Al\n0.271600 0.196678 0.384717 Si\n0.728400 0.803323 0.615283 Si\n0.771600 0.384717 0.196678 Si\n0.228400 0.615283 0.803322 Si\n0.371615 0.032408 0.185437 O\n0.128385 0.814563 0.967592 O\n0.494151 0.346045 0.361985 O\n0.704693 0.625770 0.097033 O\n0.795306 0.902968 0.374230 O\n0.295306 0.374230 0.902967 O\n0.204693 0.097032 0.625770 O\n0.994150 0.361985 0.346045 O\n0.505849 0.653956 0.638015 O\n0.005849 0.638015 0.653955 O\n0.871615 0.185437 0.032408 O\n0.628384 0.967593 0.814563 O\n",
"nsites": 20,
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],
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"density": 3.2542677933685713,
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"volume": 206.2886293443824,
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"formula_full": "Na2 Al2 Si4 O12",
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"spacegroup": 15
},
{
"id": "jvasp-32242",
"created_at": "2022-09-04T14:37:50.709836Z",
"updated_at": "2022-09-04T14:37:50.709857Z",
"structure_string": "Sb2 As2 F16\n1.0\n5.578779 -0.120510 0.000000\n-0.760149 6.920990 0.000000\n0.000000 0.000000 7.864369\nSb As F\n2 2 16\ndirect\n0.806336 0.217756 0.750000 Sb\n0.193664 0.782244 0.250000 Sb\n0.497016 0.689117 0.750000 As\n0.502984 0.310883 0.250000 As\n0.032287 0.446332 0.750000 F\n0.967713 0.553668 0.250000 F\n0.534624 0.373843 0.750000 F\n0.465376 0.626157 0.250000 F\n0.540842 0.994218 0.750000 F\n0.459158 0.005782 0.250000 F\n0.221105 0.784944 0.491856 F\n0.709189 0.702867 0.584300 F\n0.290811 0.297133 0.084300 F\n0.038972 0.044277 0.750000 F\n0.961028 0.955723 0.250000 F\n0.221105 0.784944 0.008144 F\n0.778895 0.215056 0.508144 F\n0.778895 0.215056 0.991856 F\n0.709189 0.702867 0.915700 F\n0.290811 0.297133 0.415700 F\n",
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"volume": 302.9281651942246,
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"formula_full": "Sb2 As2 F16",
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},
{
"id": "jvasp-49923",
"created_at": "2022-09-04T14:38:03.106551Z",
"updated_at": "2022-09-04T14:38:03.106568Z",
"structure_string": "Sm4 Tl4 O12\n1.0\n5.681136 0.000000 0.000000\n0.000000 6.079097 0.000000\n0.000000 0.000000 8.572873\nSm Tl O\n4 4 12\ndirect\n0.973489 0.070067 0.250000 Sm\n0.473489 0.429933 0.750000 Sm\n0.526512 0.570067 0.250000 Sm\n0.026512 0.929934 0.750000 Sm\n0.500000 0.000000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.000000 Tl\n0.000000 0.500000 0.500000 Tl\n0.810658 0.812069 0.080936 O\n0.310658 0.687932 0.580936 O\n0.310658 0.687932 0.919063 O\n0.843889 0.577523 0.750000 O\n0.156112 0.422478 0.250000 O\n0.189343 0.187932 0.580936 O\n0.689343 0.312069 0.419064 O\n0.189343 0.187932 0.919063 O\n0.810658 0.812069 0.419064 O\n0.656112 0.077523 0.750000 O\n0.689343 0.312069 0.080936 O\n0.343889 0.922478 0.250000 O\n",
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],
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"density": 9.035138679199804,
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"volume": 296.0742577336126,
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"formula_full": "Sm4 Tl4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 62
}
]
}