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{
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{
"id": "oqmd-1214829",
"created_at": "2022-09-04T15:39:05.127160Z",
"updated_at": "2022-09-04T15:39:05.127192Z",
"structure_string": "Rb29\n1.0\n8.719015 8.719015 -8.719015\n8.719015 -8.719015 8.719015\n-8.719015 -8.719015 -8.719015\nRb\n29\ndirect\n0.000000 0.000000 0.000000 Rb\n0.365525 0.000000 0.000000 Rb\n0.598253 0.318369 0.000000 Rb\n0.000000 0.365525 0.000000 Rb\n0.318369 0.598253 0.000000 Rb\n0.809925 0.627355 0.000000 Rb\n0.627355 0.809925 0.000000 Rb\n0.372645 0.372645 0.182570 Rb\n0.817431 0.190076 0.190076 Rb\n0.190076 0.817431 0.190076 Rb\n0.681631 0.681631 0.279885 Rb\n0.598253 0.000000 0.318369 Rb\n0.000000 0.598253 0.318369 Rb\n0.000000 0.000000 0.365525 Rb\n0.372645 0.182570 0.372645 Rb\n0.182570 0.372645 0.372645 Rb\n0.720115 0.401747 0.401747 Rb\n0.401747 0.720115 0.401747 Rb\n0.318369 0.000000 0.598253 Rb\n0.000000 0.318369 0.598253 Rb\n0.809925 0.000000 0.627355 Rb\n0.000000 0.809925 0.627355 Rb\n0.634475 0.634475 0.634475 Rb\n0.681631 0.279885 0.681631 Rb\n0.279885 0.681631 0.681631 Rb\n0.401747 0.401747 0.720115 Rb\n0.627355 0.000000 0.809925 Rb\n0.000000 0.627355 0.809925 Rb\n0.190076 0.190076 0.817431 Rb\n",
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{
"id": "oqmd-1240733",
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"structure_string": "Tl4 P2\n1.0\n4.593540 2.652081 7.501219\n-4.593540 2.652081 7.501219\n0.000000 -5.304163 7.501219\nP Tl\n2 4\ndirect\n0.500000 0.500000 0.500000 P\n0.750000 0.750000 0.750000 P\n0.625000 0.625000 0.125000 Tl\n0.625000 0.125000 0.625000 Tl\n0.125000 0.625000 0.625000 Tl\n0.625000 0.625000 0.625000 Tl\n",
"nsites": 6,
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"elements": [
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"formula_full": "Tl4 P2",
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{
"id": "oqmd-1240023",
"created_at": "2022-09-04T15:40:53.999915Z",
"updated_at": "2022-09-04T15:40:53.999927Z",
"structure_string": "Pu4 Th2\n1.0\n4.592987 2.651762 7.500501\n-4.592987 2.651762 7.500501\n0.000000 -5.303525 7.500501\nPu Th\n4 2\ndirect\n0.625039 0.625039 0.124922 Pu\n0.625022 0.625022 0.625022 Pu\n0.625039 0.124922 0.625039 Pu\n0.124922 0.625039 0.625039 Pu\n0.499960 0.499960 0.499960 Th\n0.750020 0.750020 0.750020 Th\n",
"nsites": 6,
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"elements": [
"Pu",
"Th"
],
"chemical_system": "Pu-Th",
"density": 4.362778949040503,
"density_atomic": 0.010946616743411975,
"volume": 548.1145581908668,
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"formula_full": "Pu4 Th2",
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"spacegroup": 227
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{
"id": "oqmd-1223972",
"created_at": "2022-09-04T15:39:21.664214Z",
"updated_at": "2022-09-04T15:39:21.664231Z",
"structure_string": "Rb1 Sm1\n1.0\n0.000000 4.503273 4.503273\n4.503273 0.000000 4.503273\n4.503273 4.503273 0.000000\nRb Sm\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.250000 0.250000 0.250000 Sm\n",
"nsites": 2,
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"elements": [
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"density": 2.1440221804017563,
"density_atomic": 0.010950026559551898,
"volume": 182.64795880840722,
"volume_molar": 54.996585873545506,
"formula_full": "Rb1 Sm1",
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},
{
"id": "oqmd-991224",
"created_at": "2022-09-04T15:35:47.646820Z",
"updated_at": "2022-09-04T15:35:47.646849Z",
"structure_string": "Cs1 Rb1 Ca1\n1.0\n0.000000 5.154301 5.154301\n5.154301 0.000000 5.154301\n5.154301 5.154301 0.000000\nCa Cs Rb\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Rb\n",
"nsites": 3,
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"elements": [
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],
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"density": 1.5670700540522897,
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"volume": 273.8667614008959,
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"formula_full": "Cs1 Rb1 Ca1",
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"formula_anonymous": "ABC",
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{
"id": "oqmd-1237173",
"created_at": "2022-09-04T15:40:41.212426Z",
"updated_at": "2022-09-04T15:40:41.212452Z",
"structure_string": "Zr2 I4\n1.0\n4.591871 2.651118 7.498494\n-4.591871 2.651118 7.498494\n0.000000 -5.302236 7.498494\nI Zr\n4 2\ndirect\n0.624999 0.624999 0.125001 I\n0.624999 0.125001 0.624999 I\n0.125001 0.624999 0.624999 I\n0.624999 0.624999 0.624999 I\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Zr\n",
"nsites": 6,
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"elements": [
"I",
"Zr"
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"density": 2.0921634751470917,
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"volume": 547.701633203947,
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{
"id": "oqmd-1229090",
"created_at": "2022-09-04T15:39:24.106148Z",
"updated_at": "2022-09-04T15:39:24.106175Z",
"structure_string": "Cs1 K1\n1.0\n5.076200 0.000000 0.000000\n-2.538100 4.396017 0.000000\n0.000000 0.000000 8.180271\nCs K\n1 1\ndirect\n0.666667 0.333334 0.750000 Cs\n0.333334 0.666667 0.250000 K\n",
"nsites": 2,
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"K"
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"density": 1.5646645328375308,
"density_atomic": 0.010956307589920092,
"volume": 182.54325041403723,
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"formula_full": "Cs1 K1",
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"spacegroup": 187
},
{
"id": "oqmd-1238554",
"created_at": "2022-09-04T15:40:49.937058Z",
"updated_at": "2022-09-04T15:40:49.937080Z",
"structure_string": "Pu4 Ga2\n1.0\n4.591901 2.651136 7.497235\n-4.591901 2.651136 7.497235\n0.000000 -5.302271 7.497235\nGa Pu\n2 4\ndirect\n0.249490 0.249490 0.249490 Ga\n0.498867 0.498867 0.498867 Ga\n0.374006 0.374006 0.374006 Pu\n0.874664 0.376488 0.376488 Pu\n0.376488 0.874664 0.376488 Pu\n0.376488 0.376488 0.874664 Pu\n",
"nsites": 6,
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"elements": [
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"density": 3.3823675949176657,
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"volume": 547.6169007963165,
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"formula_full": "Pu4 Ga2",
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{
"id": "oqmd-1239746",
"created_at": "2022-09-04T15:40:51.307994Z",
"updated_at": "2022-09-04T15:40:51.308004Z",
"structure_string": "Hf2 Pb4\n1.0\n4.591085 2.650664 7.497210\n-4.591085 2.650664 7.497210\n0.000000 -5.301328 7.497210\nHf Pb\n2 4\ndirect\n0.500000 0.500000 0.500000 Hf\n0.750000 0.750000 0.750000 Hf\n0.625001 0.625001 0.124999 Pb\n0.625001 0.124999 0.625001 Pb\n0.124999 0.625001 0.625001 Pb\n0.625001 0.625001 0.625001 Pb\n",
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{
"id": "oqmd-1240524",
"created_at": "2022-09-04T15:40:54.365938Z",
"updated_at": "2022-09-04T15:40:54.365964Z",
"structure_string": "Mg4 Cl2\n1.0\n4.590993 2.650611 7.497060\n-4.590993 2.650611 7.497060\n0.000000 -5.301222 7.497060\nCl Mg\n2 4\ndirect\n0.500000 0.500000 0.500000 Cl\n0.750000 0.750000 0.750000 Cl\n0.624999 0.624999 0.125001 Mg\n0.624999 0.125001 0.624999 Mg\n0.125001 0.624999 0.624999 Mg\n0.624999 0.624999 0.624999 Mg\n",
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{
"id": "oqmd-1237558",
"created_at": "2022-09-04T15:40:42.829108Z",
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"structure_string": "Na2 V4\n1.0\n4.590949 2.650586 7.496989\n-4.590949 2.650586 7.496989\n0.000000 -5.301171 7.496989\nNa V\n2 4\ndirect\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Na\n0.625001 0.625001 0.125001 V\n0.625001 0.125001 0.625001 V\n0.125001 0.625001 0.625001 V\n0.625001 0.625001 0.625001 V\n",
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{
"id": "oqmd-1239564",
"created_at": "2022-09-04T15:40:50.676122Z",
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"structure_string": "Pr4 Ge2\n1.0\n0.000000 6.491920 6.491920\n6.491920 0.000000 6.491920\n6.491920 6.491920 0.000000\nGe Pr\n2 4\ndirect\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 Ge\n0.625000 0.625000 0.125000 Pr\n0.625000 0.125000 0.625000 Pr\n0.125000 0.625000 0.625000 Pr\n0.625000 0.625000 0.625000 Pr\n",
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}