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{
"id": "jvasp-97506",
"created_at": "2022-09-04T14:35:56.655304Z",
"updated_at": "2022-09-04T14:35:56.655321Z",
"structure_string": "Ba2 H8 O12\n1.0\n3.822994 4.784301 -0.446448\n-3.822994 4.784301 0.446448\n-0.029141 0.000000 6.489607\nBa H O\n2 8 12\ndirect\n0.810674 0.810674 0.750000 Ba\n0.172421 0.172421 0.250000 Ba\n0.405640 0.434562 -0.049734 H\n0.349090 0.664592 0.042500 H\n0.434562 0.405640 0.549734 H\n0.664592 0.349090 0.457500 H\n0.023890 0.328484 0.694245 H\n0.328484 0.023890 0.805756 H\n0.952326 0.664013 0.292067 H\n0.664013 0.952326 0.207933 H\n0.431583 0.079574 0.911117 O\n0.079574 0.431583 0.588884 O\n0.389868 0.778502 0.560366 O\n0.778502 0.389868 0.939635 O\n0.534175 0.284033 0.490371 O\n0.974034 0.806933 0.202830 O\n0.212398 0.912094 0.635928 O\n0.912094 0.212398 0.864073 O\n0.806933 0.974033 0.297170 O\n0.881007 0.494947 0.430072 O\n0.284033 0.534175 0.009629 O\n0.494947 0.881007 0.069928 O\n",
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{
"id": "jvasp-54828",
"created_at": "2022-09-04T14:37:31.217496Z",
"updated_at": "2022-09-04T14:37:31.217513Z",
"structure_string": "Li4 Ca4 Ga4 N8\n1.0\n0.000000 5.794493 -0.005911\n6.931587 0.000000 0.000000\n0.000000 -0.001405 -5.907588\nLi Ca Ga N\n4 4 4 8\ndirect\n0.632941 0.105177 0.588925 Li\n0.367058 0.894823 0.411075 Li\n0.632942 0.394823 0.088925 Li\n0.367057 0.605177 0.911075 Li\n0.021610 0.626998 0.243159 Ca\n0.978389 0.373003 0.756841 Ca\n0.021609 0.873003 0.743159 Ca\n0.978390 0.126998 0.256841 Ca\n0.623940 0.859534 0.080070 Ga\n0.623939 0.640466 0.580070 Ga\n0.376059 0.140466 0.919930 Ga\n0.376059 0.359534 0.419930 Ga\n0.259954 0.135627 0.595658 N\n0.740044 0.635627 0.904342 N\n0.722842 0.111994 0.928265 N\n0.740045 0.864374 0.404342 N\n0.722842 0.388006 0.428265 N\n0.277157 0.888006 0.071735 N\n0.277157 0.611994 0.571735 N\n0.259954 0.364374 0.095658 N\n",
"nsites": 20,
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"volume": 237.27852069929978,
"volume_molar": 7.144623254878784,
"formula_full": "Li4 Ca4 Ga4 N8",
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"spacegroup": 14
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{
"id": "jvasp-4095",
"created_at": "2022-09-04T14:36:51.618493Z",
"updated_at": "2022-09-04T14:36:51.618511Z",
"structure_string": "K4 Be1 As2\n1.0\n5.386027 0.011191 7.457973\n2.419574 4.811973 7.457973\n0.018111 0.011191 9.199474\nK Be As\n4 1 2\ndirect\n0.624215 0.624214 0.624215 K\n0.375785 0.375785 0.375785 K\n0.208630 0.208629 0.208630 K\n0.791371 0.791369 0.791370 K\n0.000000 0.000000 0.000000 Be\n0.919441 0.919440 0.919441 As\n0.080559 0.080559 0.080559 As\n",
"nsites": 7,
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"elements": [
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],
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"volume": 237.28146620619552,
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"formula_full": "K4 Be1 As2",
"formula_reduced": "K4BeAs2",
"formula_anonymous": "AB2C4",
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"spacegroup": 166
},
{
"id": "jvasp-119714",
"created_at": "2022-09-04T14:38:52.265074Z",
"updated_at": "2022-09-04T14:38:52.265103Z",
"structure_string": "Er2 Mo2 Cl2 O8\n1.0\n6.039721 0.016186 1.521731\n1.752282 5.779965 1.521731\n0.006226 0.004631 6.805161\nEr Mo Cl O\n2 2 2 8\ndirect\n0.778350 0.778350 0.108869 Er\n0.221650 0.221649 0.891130 Er\n0.362579 0.362579 0.269733 Mo\n0.637421 0.637421 0.730267 Mo\n0.990983 0.990983 0.762185 Cl\n0.009017 0.009017 0.237815 Cl\n0.490864 0.107802 0.154176 O\n0.509136 0.892197 0.845823 O\n0.892198 0.509136 0.845823 O\n0.456353 0.456352 0.800219 O\n0.705212 0.705212 0.462170 O\n0.107802 0.490864 0.154177 O\n0.294788 0.294788 0.537830 O\n0.543648 0.543647 0.199781 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.07567742689766,
"density_atomic": 0.059000508340245804,
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"spacegroup": 12
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{
"id": "jvasp-105314",
"created_at": "2022-09-04T14:36:59.045501Z",
"updated_at": "2022-09-04T14:36:59.045531Z",
"structure_string": "Tm6 Fe1 Bi2\n1.0\n8.178200 0.000000 0.000000\n-4.089100 7.082529 0.000000\n0.000000 -0.000000 4.096625\nTm Fe Bi\n6 1 2\ndirect\n0.229154 -0.000000 0.499999 Tm\n0.000000 0.229154 0.499999 Tm\n0.770846 0.770846 0.499999 Tm\n0.614889 -0.000000 -0.000000 Tm\n0.000000 0.614889 -0.000000 Tm\n0.385111 0.385111 -0.000000 Tm\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.499999 Bi\n0.666667 0.333333 0.499999 Bi\n",
"nsites": 9,
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"elements": [
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"density_atomic": 0.03792889670122592,
"volume": 237.28610064497622,
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"formula_full": "Tm6 Fe1 Bi2",
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"spacegroup": 189
},
{
"id": "jvasp-10315",
"created_at": "2022-09-04T14:37:13.446463Z",
"updated_at": "2022-09-04T14:37:13.446498Z",
"structure_string": "Ti2 Ge4 O12\n1.0\n5.438693 0.059982 1.284793\n1.503234 6.527871 0.765067\n0.163663 0.002784 6.740278\nTi Ge O\n2 4 12\ndirect\n0.749999 0.898650 0.101350 Ti\n0.249999 0.101349 0.898650 Ti\n0.753413 0.380645 0.207601 Ge\n0.746585 0.792399 0.619355 Ge\n0.246585 0.619354 0.792400 Ge\n0.253413 0.207600 0.380645 Ge\n0.626672 0.962901 0.825076 O\n0.873326 0.174925 0.037099 O\n0.746536 0.628949 0.086552 O\n0.753462 0.913447 0.371052 O\n0.253463 0.371051 0.913448 O\n0.565604 0.605120 0.663771 O\n-0.065605 0.336229 0.394880 O\n0.126672 0.825074 0.962902 O\n0.065604 0.663770 0.605121 O\n0.434394 0.394880 0.336230 O\n0.246536 0.086552 0.628949 O\n0.373326 0.037098 0.174925 O\n",
"nsites": 18,
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"elements": [
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"O"
],
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"density": 4.046272519127798,
"density_atomic": 0.07584644990940607,
"volume": 237.32158883507262,
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"formula_full": "Ti2 Ge4 O12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 15
},
{
"id": "jvasp-91670",
"created_at": "2022-09-04T14:36:10.189939Z",
"updated_at": "2022-09-04T14:36:10.189961Z",
"structure_string": "Pb4 Se4\n1.0\n0.000000 4.377591 0.000000\n0.000000 -0.000000 4.377843\n12.384059 0.000000 0.000000\nPb Se\n4 4\ndirect\n0.250000 0.249647 0.625012 Pb\n0.250000 0.250352 0.125012 Pb\n0.750000 0.750352 0.374988 Pb\n0.750000 0.749647 0.874988 Pb\n0.250000 0.249759 0.875019 Se\n0.250000 0.250241 0.375019 Se\n0.750000 0.750240 0.124981 Se\n0.750000 0.749759 0.624981 Se\n",
"nsites": 8,
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"elements": [
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],
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"density": 8.008655971442222,
"density_atomic": 0.03370789318919947,
"volume": 237.33313604314267,
"volume_molar": 17.865669403300434,
"formula_full": "Pb4 Se4",
"formula_reduced": "PbSe",
"formula_anonymous": "AB",
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"spacegroup": 225
},
{
"id": "jvasp-12303",
"created_at": "2022-09-04T14:38:14.634066Z",
"updated_at": "2022-09-04T14:38:14.634093Z",
"structure_string": "Rb1 Ca2 Nb3 O10\n1.0\n3.956432 -0.000000 0.000000\n-0.000000 3.956432 -0.000000\n-0.000000 0.000000 15.162358\nRb Ca Nb O\n1 2 3 10\ndirect\n0.500000 0.500000 0.500000 Rb\n0.500000 0.500000 0.849829 Ca\n0.500000 0.500000 0.150171 Ca\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.282734 Nb\n0.000000 0.000000 0.717266 Nb\n0.000000 0.000000 0.598143 O\n0.000000 0.000000 0.401858 O\n0.500000 0.000000 0.746338 O\n0.000000 0.500000 0.746338 O\n0.500000 0.000000 0.253662 O\n0.000000 0.500000 0.253662 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.130420 O\n0.000000 0.000000 0.869580 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.06741333683153636,
"volume": 237.34175983579416,
"volume_molar": 8.933159287232918,
"formula_full": "Rb1 Ca2 Nb3 O10",
"formula_reduced": "RbCa2Nb3O10",
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},
{
"id": "jvasp-88404",
"created_at": "2022-09-04T14:36:04.774421Z",
"updated_at": "2022-09-04T14:36:04.774445Z",
"structure_string": "Sr4 Mn4 O12\n1.0\n5.474670 0.000000 -0.000000\n-2.737336 4.741204 0.000000\n0.000000 -0.000000 9.144037\nSr Mn O\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333332 0.666666 0.250000 Sr\n0.666667 0.333333 0.750000 Sr\n0.000000 0.000000 0.500000 Sr\n0.333332 0.666666 0.613361 Mn\n0.666667 0.333333 0.113361 Mn\n0.666667 0.333333 0.386639 Mn\n0.333332 0.666666 0.886639 Mn\n-0.000001 0.500000 0.000000 O\n-0.000001 0.500000 0.500000 O\n0.819923 0.180077 0.250000 O\n0.499999 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n0.180076 0.819922 0.750000 O\n0.360154 0.180077 0.250000 O\n0.819922 0.639845 0.250000 O\n0.180077 0.360154 0.750000 O\n0.639845 0.819922 0.750000 O\n0.500000 -0.000000 0.000000 O\n0.499999 0.500000 0.500000 O\n",
"nsites": 20,
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"formula_full": "Sr4 Mn4 O12",
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"spacegroup": 194
},
{
"id": "jvasp-50497",
"created_at": "2022-09-04T14:37:03.944899Z",
"updated_at": "2022-09-04T14:37:03.944917Z",
"structure_string": "Li4 Nb1 Te3 O12\n1.0\n0.000000 4.965077 0.054115\n9.004508 0.000000 0.000000\n0.000000 -0.098407 -5.310337\nLi Nb Te O\n4 1 3 12\ndirect\n0.000000 0.316850 0.000000 Li\n0.500000 0.156655 -0.000000 Li\n-0.000000 0.692263 0.500000 Li\n0.500000 0.813720 0.500000 Li\n0.000000 0.897778 0.000000 Nb\n0.500000 0.594157 -0.000000 Te\n-0.000000 0.086107 0.500000 Te\n0.500000 0.399686 0.500000 Te\n0.781492 0.058177 0.821504 O\n0.293443 0.579764 0.678472 O\n0.201479 0.900934 0.678925 O\n0.224434 0.234406 0.689470 O\n0.775566 0.234406 0.310530 O\n0.281562 0.436753 0.151825 O\n0.706557 0.579764 0.321527 O\n0.218508 0.058177 0.178496 O\n0.718438 0.436753 0.848175 O\n0.265390 0.740818 0.150253 O\n0.798521 0.900934 0.321074 O\n0.734610 0.740818 0.849747 O\n",
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"volume": 237.3669962231781,
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"formula_full": "Li4 Nb1 Te3 O12",
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{
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"created_at": "2022-09-04T14:36:54.688339Z",
"updated_at": "2022-09-04T14:36:54.688369Z",
"structure_string": "Tb2 Ag2 Te4\n1.0\n7.101504 0.000000 0.000000\n0.000000 7.101504 0.000000\n0.000000 0.000000 4.707073\nTb Ag Te\n2 2 4\ndirect\n0.500000 0.000000 0.186578 Tb\n0.000000 0.500000 0.813421 Tb\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.202841 0.297159 0.295320 Te\n0.702840 0.202841 0.704679 Te\n0.797159 0.702840 0.295320 Te\n0.297159 0.797159 0.704679 Te\n",
"nsites": 8,
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"spacegroup": 113
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{
"id": "jvasp-37357",
"created_at": "2022-09-04T14:37:45.382854Z",
"updated_at": "2022-09-04T14:37:45.382879Z",
"structure_string": "Tc14 B6\n1.0\n3.751710 -6.498152 0.000000\n3.751710 6.498152 0.000000\n-0.000000 0.000000 4.868585\nTc B\n14 6\ndirect\n0.091263 0.545632 0.951759 Tc\n0.333333 0.666667 0.414910 Tc\n0.666667 0.333333 0.914909 Tc\n0.123558 0.247117 0.246446 Tc\n0.123558 0.876442 0.246446 Tc\n0.876442 0.752883 0.746445 Tc\n0.752883 0.876442 0.246446 Tc\n0.876442 0.123558 0.746445 Tc\n0.545632 0.091263 0.451760 Tc\n0.545632 0.454368 0.451760 Tc\n0.454368 0.545632 0.951759 Tc\n0.454369 0.908737 0.951759 Tc\n0.908737 0.454369 0.451760 Tc\n0.247117 0.123558 0.746445 Tc\n0.810306 0.189694 0.159497 B\n0.189694 0.379387 0.659497 B\n0.379387 0.189694 0.159497 B\n0.620614 0.810306 0.659497 B\n0.189694 0.810306 0.659497 B\n0.810306 0.620614 0.159497 B\n",
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]
}