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{
"id": "jvasp-98373",
"created_at": "2022-09-04T14:36:10.394986Z",
"updated_at": "2022-09-04T14:36:10.395015Z",
"structure_string": "Tl2 Zn4 Sb4\n1.0\n6.830440 0.085750 -1.899458\n-3.925207 5.590617 -1.899458\n-0.043888 -0.085750 7.089493\nTl Zn Sb\n2 4 4\ndirect\n0.769850 0.769850 -0.000000 Tl\n0.269840 0.269840 -0.000000 Tl\n0.770621 0.986880 0.499996 Zn\n0.986880 0.486883 0.216258 Zn\n0.486883 0.270625 0.500002 Zn\n0.270624 0.770622 0.783741 Zn\n0.833855 0.641597 0.500001 Sb\n0.333854 0.833856 0.192258 Sb\n0.641597 0.141595 0.807741 Sb\n0.141595 0.333854 0.499998 Sb\n",
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{
"id": "jvasp-110872",
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"structure_string": "Tb2 Nd6\n1.0\n7.300381 0.000000 0.000000\n-3.650191 6.322315 0.000000\n-0.000000 -0.000000 5.869734\nTb Nd\n2 6\ndirect\n0.333333 0.666666 0.749999 Tb\n0.666667 0.333333 0.250000 Tb\n0.167393 0.334786 0.250000 Nd\n0.665213 0.832607 0.250000 Nd\n0.167393 0.832607 0.250000 Nd\n0.832607 0.665213 0.749999 Nd\n0.334787 0.167393 0.749999 Nd\n0.832607 0.167393 0.749999 Nd\n",
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{
"id": "jvasp-64412",
"created_at": "2022-09-04T14:36:15.255315Z",
"updated_at": "2022-09-04T14:36:15.255334Z",
"structure_string": "Ba4 Mg1 Cr1\n1.0\n0.000000 5.135816 5.135816\n5.135816 0.000000 5.135816\n5.135816 5.135816 -0.000000\nBa Mg Cr\n4 1 1\ndirect\n0.125220 0.624927 0.624927 Ba\n0.624927 0.624927 0.624927 Ba\n0.624927 0.125220 0.624927 Ba\n0.624927 0.624927 0.125220 Ba\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Cr\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.02214587717357786,
"volume": 270.93079009571005,
"volume_molar": 27.193055902906327,
"formula_full": "Ba4 Mg1 Cr1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-111635",
"created_at": "2022-09-04T14:38:40.570929Z",
"updated_at": "2022-09-04T14:38:40.570946Z",
"structure_string": "Ba4 Pd3 Br1 O6\n1.0\n6.656639 -0.000000 -2.353477\n-3.328319 5.764818 -2.353477\n-0.000000 -0.000000 7.060432\nBa Pd Br O\n4 3 1 6\ndirect\n0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 -0.000000 Pd\n0.000000 0.000000 0.000000 Br\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.249999 O\n",
"nsites": 14,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Ba-Br-O-Pd",
"density": 6.401363983247048,
"density_atomic": 0.0516721051273567,
"volume": 270.93922272944127,
"volume_molar": 11.654529547726336,
"formula_full": "Ba4 Pd3 Br1 O6",
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"formula_anonymous": "AB3C4D6",
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{
"id": "jvasp-97852",
"created_at": "2022-09-04T14:36:15.486763Z",
"updated_at": "2022-09-04T14:36:15.486793Z",
"structure_string": "Ce3 Ag4 Sn4\n1.0\n4.552377 0.000016 -1.240458\n-0.830721 6.668462 -3.049384\n-0.012579 -0.001518 8.929271\nCe Ag Sn\n3 4 4\ndirect\n0.000000 0.500000 0.000000 Ce\n0.129512 0.129580 0.259013 Ce\n0.870488 0.870420 0.740987 Ce\n0.330164 0.524982 0.660451 Ag\n0.669837 0.475018 0.339550 Ag\n0.669980 0.864762 0.339824 Ag\n0.330021 0.135238 0.660176 Ag\n0.214847 0.714666 0.429581 Sn\n0.785153 0.285334 0.570419 Sn\n0.499974 0.196201 0.999887 Sn\n0.500026 0.803799 0.000113 Sn\n",
"nsites": 11,
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"elements": [
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],
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"density": 8.130774609027055,
"density_atomic": 0.04059902585525074,
"volume": 270.9424615068036,
"volume_molar": 14.833214918680484,
"formula_full": "Ce3 Ag4 Sn4",
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},
{
"id": "jvasp-59208",
"created_at": "2022-09-04T14:38:13.677492Z",
"updated_at": "2022-09-04T14:38:13.677509Z",
"structure_string": "Na10 Mn2 O8\n1.0\n5.801864 0.000000 0.000000\n0.000000 6.013434 0.000000\n0.000000 0.000000 7.766035\nNa Mn O\n10 2 8\ndirect\n0.746592 0.605647 0.697589 Na\n0.740943 0.320762 0.000000 Na\n0.936115 0.071508 0.321533 Na\n0.936115 0.071508 0.678467 Na\n0.436115 0.928491 0.821534 Na\n0.246592 0.394353 0.802412 Na\n0.246592 0.394353 0.197589 Na\n0.436115 0.928491 0.178467 Na\n0.240943 0.679238 0.500000 Na\n0.746592 0.605647 0.302411 Na\n0.494448 0.173810 0.500000 Mn\n0.994447 0.826189 0.000000 Mn\n0.093760 0.742918 0.224793 O\n0.593759 0.257081 0.724793 O\n0.615127 0.875948 0.500000 O\n0.115127 0.124051 0.000000 O\n0.189146 0.286382 0.500000 O\n0.689146 0.713618 0.000000 O\n0.093760 0.742918 0.775208 O\n0.593759 0.257081 0.275207 O\n",
"nsites": 20,
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"O"
],
"chemical_system": "Mn-Na-O",
"density": 2.8667583205294522,
"density_atomic": 0.07381430907947595,
"volume": 270.9501755068381,
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"formula_full": "Na10 Mn2 O8",
"formula_reduced": "Na5MnO4",
"formula_anonymous": "AB4C5",
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"spacegroup": 31
},
{
"id": "jvasp-44534",
"created_at": "2022-09-04T14:38:30.601808Z",
"updated_at": "2022-09-04T14:38:30.601831Z",
"structure_string": "Li6 Zn2 P2 C2 O14\n1.0\n0.000000 5.037112 -0.013387\n6.432965 0.000000 0.000000\n0.000000 -0.231955 -8.361552\nLi Zn P C O\n6 2 2 2 14\ndirect\n0.045059 0.524010 0.002276 Li\n0.421103 0.212552 0.812473 Li\n0.445815 0.392117 0.469460 Li\n0.554185 0.892117 0.530540 Li\n0.578898 0.712553 0.187527 Li\n0.954942 0.024010 0.997724 Li\n0.045806 0.748518 0.715852 Zn\n0.954194 0.248517 0.284148 Zn\n0.041153 0.750393 0.335750 P\n0.958848 0.250393 0.664250 P\n0.537767 0.736276 0.877511 C\n0.462233 0.236276 0.122489 C\n0.923696 0.564373 0.237444 O\n0.959179 0.940347 0.232186 O\n0.544148 0.252835 0.270331 O\n0.343259 0.726180 0.367789 O\n0.895935 0.767979 0.497276 O\n0.104065 0.267978 0.502724 O\n0.374109 0.703232 0.990480 O\n0.455853 0.752836 0.729669 O\n0.040821 0.440346 0.767814 O\n0.076304 0.064373 0.762557 O\n0.790059 0.755796 0.912484 O\n0.209942 0.255796 0.087516 O\n0.656741 0.226180 0.632211 O\n0.625891 0.203232 0.009520 O\n",
"nsites": 26,
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"elements": [
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"P",
"C",
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],
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"density_atomic": 0.0959536809184328,
"volume": 270.96407090522956,
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"formula_full": "Li6 Zn2 P2 C2 O14",
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},
{
"id": "jvasp-105613",
"created_at": "2022-09-04T14:35:42.747380Z",
"updated_at": "2022-09-04T14:35:42.747405Z",
"structure_string": "K2 Na1 Au1 Cl6\n1.0\n6.290325 -0.000000 3.631720\n2.096775 5.930574 3.631720\n0.000000 0.000000 7.263441\nK Na Au Cl\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n0.757401 0.242599 0.242599 Cl\n0.242599 0.242599 0.757401 Cl\n0.242599 0.757401 0.757401 Cl\n0.242599 0.757401 0.242599 Cl\n0.757401 0.242599 0.757401 Cl\n0.757401 0.757401 0.242599 Cl\n",
"nsites": 10,
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"volume": 270.96439445255504,
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"formula_full": "K2 Na1 Au1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-117139",
"created_at": "2022-09-04T14:38:48.664421Z",
"updated_at": "2022-09-04T14:38:48.664439Z",
"structure_string": "Nb6 B4 Ru10\n1.0\n9.483391 0.000000 0.000000\n0.000000 9.483391 0.000000\n-0.000000 0.000000 3.013058\nNb B Ru\n6 4 10\ndirect\n0.823323 0.676677 -0.000000 Nb\n0.176677 0.323323 -0.000000 Nb\n0.323323 0.823323 -0.000000 Nb\n0.676677 0.176677 -0.000000 Nb\n0.500000 0.500000 -0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.121198 0.621198 -0.000000 B\n0.878802 0.378802 -0.000000 B\n0.621198 0.878802 -0.000000 B\n0.378802 0.121198 -0.000000 B\n0.500000 0.000000 0.500000 Ru\n0.570976 0.719134 0.500000 Ru\n0.429024 0.280866 0.500000 Ru\n0.070976 0.780866 0.500000 Ru\n0.929024 0.219134 0.500000 Ru\n0.280866 0.570976 0.500000 Ru\n0.719134 0.429024 0.500000 Ru\n0.219134 0.070976 0.500000 Ru\n0.780866 0.929024 0.500000 Ru\n-0.000000 0.500000 0.500000 Ru\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:35:50.977005Z",
"updated_at": "2022-09-04T14:35:50.977036Z",
"structure_string": "Li2 V4 F14\n1.0\n0.000000 5.328047 0.007635\n5.225790 0.000000 0.000000\n0.000000 -1.768065 -9.734843\nLi V F\n2 4 14\ndirect\n0.500001 0.054225 0.750000 Li\n0.500000 0.945774 0.250000 Li\n0.069631 0.750038 0.931241 V\n0.069630 0.249962 0.431241 V\n0.930371 0.750038 0.568758 V\n0.930370 0.249962 0.068758 V\n0.776098 0.430984 0.485477 F\n0.776098 0.569016 0.985477 F\n0.648210 0.099908 0.121425 F\n0.648210 0.900092 0.621424 F\n0.351791 0.099908 0.378575 F\n0.351791 0.900092 0.878575 F\n0.142199 0.931171 0.113155 F\n0.223903 0.569016 0.514523 F\n0.857802 0.068829 0.886845 F\n0.142200 0.068829 0.613154 F\n0.000000 0.410887 0.250000 F\n0.000001 0.589112 0.750000 F\n0.223903 0.430984 0.014523 F\n0.857801 0.931171 0.386845 F\n",
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},
{
"id": "jvasp-44446",
"created_at": "2022-09-04T14:38:10.851597Z",
"updated_at": "2022-09-04T14:38:10.851624Z",
"structure_string": "Li4 Mn6 Cu2 O16\n1.0\n5.708107 -0.008939 -0.083984\n-2.861795 4.956775 0.167966\n-0.136061 0.235665 9.594518\nLi Mn Cu O\n4 6 2 16\ndirect\n0.325639 0.649150 0.894923 Li\n0.008376 0.025969 0.996131 Li\n-0.008377 0.017593 0.496131 Li\n0.674360 0.323511 0.394923 Li\n0.822617 0.660232 0.713873 Mn\n0.326786 0.161546 0.714922 Mn\n0.818970 0.162997 0.715481 Mn\n0.181029 0.344027 0.215480 Mn\n0.177382 0.837615 0.213872 Mn\n0.673213 0.834758 0.214922 Mn\n0.329113 0.669321 0.494679 Cu\n0.670886 0.340206 0.994679 Cu\n0.324207 0.170314 0.105357 O\n0.855103 0.703248 0.107387 O\n0.657908 0.338894 0.607859 O\n0.502746 0.009098 0.821121 O\n0.506749 0.464695 0.831945 O\n0.675792 0.846106 0.605358 O\n0.497254 0.506353 0.321121 O\n0.044270 0.509267 0.329860 O\n0.149105 0.321118 0.606263 O\n0.988823 0.984497 0.814127 O\n0.011174 0.995674 0.314127 O\n0.342091 0.680985 0.107859 O\n0.955729 0.464996 0.829860 O\n0.144895 0.848144 0.607387 O\n0.493249 0.957945 0.331945 O\n0.850895 0.172012 0.106264 O\n",
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],
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"volume": 270.99420666203173,
"volume_molar": 5.828447348797447,
"formula_full": "Li4 Mn6 Cu2 O16",
"formula_reduced": "Li2Mn3CuO8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 9
},
{
"id": "jvasp-36499",
"created_at": "2022-09-04T14:37:28.732009Z",
"updated_at": "2022-09-04T14:37:28.732030Z",
"structure_string": "Ba3 Sb1 N1\n1.0\n6.471268 0.000000 -0.000000\n0.000000 6.471268 0.000000\n0.000000 0.000000 6.471268\nBa Sb N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 N\n",
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}
]
}