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{
"id": "jvasp-54668",
"created_at": "2022-09-04T14:37:51.691344Z",
"updated_at": "2022-09-04T14:37:51.691366Z",
"structure_string": "Na1 H1 O1\n1.0\n2.319876 2.319876 0.332761\n-0.000000 2.652636 2.652636\n2.652636 -0.000000 2.652636\nNa H O\n1 1 1\ndirect\n0.952847 0.015718 0.015718 Na\n0.157776 0.614076 0.614076 H\n0.549762 0.483414 0.483414 O\n",
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{
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"structure_string": "Na1 H1 O1\n1.0\n2.319876 2.319876 0.332761\n-0.000000 2.652636 2.652636\n2.652636 -0.000000 2.652636\nNa H O\n1 1 1\ndirect\n0.952847 0.015718 0.015718 Na\n0.157776 0.614076 0.614076 H\n0.549762 0.483414 0.483414 O\n",
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{
"id": "jvasp-52495",
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"structure_string": "K3 Na1 Fe1 Cl6\n1.0\n3.778288 3.895488 4.020192\n-0.497297 8.539965 -0.243831\n-0.497297 -0.512722 8.528046\nK Na Fe Cl\n3 1 1 6\ndirect\n-0.000001 0.500000 0.500001 K\n-0.000000 0.000000 0.500000 K\n-0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Na\n0.500000 -0.000000 -0.000000 Fe\n0.090664 0.721669 0.721669 Cl\n0.465998 0.000000 0.721669 Cl\n0.465998 0.721668 0.000000 Cl\n0.534002 0.000000 0.278331 Cl\n0.534002 0.278331 -0.000000 Cl\n0.909335 0.278332 0.278331 Cl\n",
"nsites": 11,
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],
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"volume": 309.7887999424405,
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{
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"structure_string": "Si4 C2 N8\n1.0\n4.599168 0.000000 -1.629013\n0.000000 5.490048 0.000000\n0.046795 0.000000 7.439004\nSi C N\n4 2 8\ndirect\n0.232220 0.595833 0.596298 Si\n0.635920 0.404167 0.403702 Si\n0.732220 0.904167 0.596299 Si\n0.135920 0.095833 0.403702 Si\n0.485637 0.500000 0.000000 C\n0.985637 0.000000 0.000000 C\n0.405777 0.524317 0.828828 N\n0.576949 0.475683 0.171173 N\n0.360549 0.874665 0.545597 N\n0.814952 0.125335 0.454403 N\n0.860550 0.625336 0.545597 N\n0.314952 0.374665 0.454403 N\n0.076949 0.024317 0.171172 N\n0.905777 0.975683 0.828828 N\n",
"nsites": 14,
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"volume": 188.25077477194137,
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"formula_full": "Si4 C2 N8",
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{
"id": "jvasp-115708",
"created_at": "2022-09-04T14:38:47.595271Z",
"updated_at": "2022-09-04T14:38:47.595296Z",
"structure_string": "Li4 P1 Br1\n1.0\n2.064688 1.192048 7.114922\n-2.064688 1.192048 7.114922\n0.000000 -2.384097 7.114922\nLi P Br\n4 1 1\ndirect\n0.891627 0.891627 0.891627 Li\n0.108373 0.108373 0.108373 Li\n0.646133 0.646133 0.646133 Li\n0.353867 0.353867 0.353867 Li\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.500000 Br\n",
"nsites": 6,
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"volume": 105.06781294693263,
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"spacegroup": 166
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{
"id": "jvasp-114181",
"created_at": "2022-09-04T14:38:40.811755Z",
"updated_at": "2022-09-04T14:38:40.811777Z",
"structure_string": "Sr1 Ca3 S1\n1.0\n5.665762 0.000000 -0.000000\n-0.000000 5.665762 0.000000\n-0.000000 0.000000 5.665762\nSr Ca S\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.499999 0.000000 0.499999 Ca\n0.000000 0.499999 0.499999 Ca\n0.499999 0.499999 0.000000 Ca\n0.499999 0.499999 0.499999 S\n",
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],
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"volume": 181.8758273198372,
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"formula_full": "Sr1 Ca3 S1",
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"spacegroup": 221
},
{
"id": "jvasp-114615",
"created_at": "2022-09-04T14:38:42.241591Z",
"updated_at": "2022-09-04T14:38:42.241619Z",
"structure_string": "Be1 Ge1 Ir1\n1.0\n6.604132 0.000000 0.000000\n0.000000 6.604132 0.000000\n0.000000 0.000000 4.762595\nBe Ge Ir\n1 1 1\ndirect\n0.259656 0.000608 0.000000 Be\n0.000501 0.316748 0.000000 Ge\n-0.021872 -0.045329 0.000000 Ir\n",
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],
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"density": 2.1893597023897438,
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"volume": 207.7184828753318,
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"formula_full": "Be1 Ge1 Ir1",
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"spacegroup": 6
},
{
"id": "jvasp-5371",
"created_at": "2022-09-04T14:38:14.710380Z",
"updated_at": "2022-09-04T14:38:14.710405Z",
"structure_string": "S6 N4 Cl4\n1.0\n0.000000 5.434283 0.170331\n8.647902 0.000000 0.000000\n0.000000 -1.482107 -6.345107\nS N Cl\n6 4 4\ndirect\n0.675394 0.172166 0.875317 S\n0.117530 0.776843 0.712411 S\n0.152591 0.522998 0.736028 S\n0.324605 0.672166 0.124684 S\n0.847409 0.022998 0.263972 S\n0.882469 0.276844 0.287590 S\n0.247419 0.514122 0.983103 N\n0.254563 0.804189 0.958352 N\n0.745436 0.304190 0.041649 N\n0.752580 0.014122 0.016898 N\n0.499158 0.989468 0.405467 Cl\n0.500841 0.489469 0.594534 Cl\n0.892580 0.647412 0.284300 Cl\n0.107419 0.147412 0.715701 Cl\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cl-N-S",
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"volume_molar": 12.732787835141405,
"formula_full": "S6 N4 Cl4",
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{
"id": "jvasp-98448",
"created_at": "2022-09-04T14:35:56.160410Z",
"updated_at": "2022-09-04T14:35:56.160435Z",
"structure_string": "He8 Si8 O16\n1.0\n7.641598 0.000000 -4.983695\n0.000000 5.099516 0.000000\n-0.686376 0.000000 10.428008\nHe Si O\n8 8 16\ndirect\n0.609638 0.749663 0.070928 He\n0.390362 0.249662 0.429072 He\n0.390362 0.250338 0.929072 He\n0.609637 0.750339 0.570928 He\n0.109434 0.249535 0.070478 He\n0.890566 0.749535 0.429522 He\n0.890565 0.750466 0.929522 He\n0.109434 0.250466 0.570478 He\n0.125348 0.750803 0.812224 Si\n0.125348 0.749198 0.312224 Si\n0.874652 0.249198 0.187776 Si\n0.874652 0.250803 0.687776 Si\n0.374657 0.750152 0.687556 Si\n0.374657 0.749849 0.187556 Si\n0.625343 0.249849 0.312444 Si\n0.625343 0.250152 0.812444 Si\n0.959910 0.539275 0.210227 O\n0.040090 0.039275 0.289772 O\n0.460388 0.039772 0.709708 O\n0.539612 0.539772 0.790292 O\n0.539612 0.960229 0.290292 O\n0.460388 0.460229 0.209708 O\n0.749681 0.169630 0.000026 O\n0.250319 0.830371 -0.000027 O\n0.749681 0.330371 0.500026 O\n0.750373 0.251461 0.750484 O\n0.249627 0.751461 0.749516 O\n0.249627 0.748540 0.249516 O\n0.750373 0.248540 0.250484 O\n0.959909 0.960726 0.710227 O\n0.250319 0.669630 0.499973 O\n0.040090 0.460726 0.789772 O\n",
"nsites": 32,
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"formula_full": "He8 Si8 O16",
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{
"id": "jvasp-36075",
"created_at": "2022-09-04T14:37:15.983846Z",
"updated_at": "2022-09-04T14:37:15.983875Z",
"structure_string": "Na3 Co1\n1.0\n0.000000 3.647246 3.647246\n3.647246 0.000000 3.647246\n3.647246 3.647246 -0.000000\nNa Co\n3 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.500001 0.500001 0.500001 Na\n0.249999 0.249999 0.249999 Na\n0.749999 0.749999 0.749999 Co\n",
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},
{
"id": "jvasp-33326",
"created_at": "2022-09-04T14:36:51.538053Z",
"updated_at": "2022-09-04T14:36:51.538069Z",
"structure_string": "B2 H6 N2 F8\n1.0\n5.042159 -0.061490 -1.682405\n-1.114558 4.783568 -1.472139\n0.053291 0.058584 6.510956\nB H N F\n2 6 2 8\ndirect\n0.641638 0.746927 0.320586 B\n0.358362 0.253073 0.679415 B\n0.868047 0.704556 0.875857 H\n0.131952 0.295444 0.124144 H\n0.172584 0.875047 0.886636 H\n0.827415 0.124952 0.113365 H\n0.139349 0.842448 0.132357 H\n0.860651 0.157551 0.867644 H\n0.959662 0.131266 0.023171 N\n0.040337 0.868734 0.976830 N\n0.779065 0.862808 0.557904 F\n0.220934 0.137192 0.442097 F\n0.617044 0.963420 0.221602 F\n0.382955 0.036579 0.778399 F\n0.370124 0.601973 0.273032 F\n0.629876 0.398026 0.726969 F\n0.778749 0.565163 0.217842 F\n0.221250 0.434836 0.782159 F\n",
"nsites": 18,
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{
"id": "jvasp-103982",
"created_at": "2022-09-04T14:36:44.183138Z",
"updated_at": "2022-09-04T14:36:44.183174Z",
"structure_string": "Cd1 H16 C10 O4\n1.0\n3.667005 0.045830 -0.242187\n-0.075379 4.249877 -0.100993\n-0.176729 -0.080424 15.235051\nCd H C O\n1 16 10 4\ndirect\n0.543400 0.668621 0.165894 Cd\n0.618081 0.908552 0.525852 H\n0.252097 0.409141 0.947053 H\n0.815881 0.567521 0.940698 H\n0.000960 0.440992 0.766327 H\n0.549653 0.483887 0.794159 H\n0.729204 0.430569 0.603047 H\n0.281036 0.434777 0.634970 H\n0.452250 0.401300 0.440156 H\n0.001034 0.362961 0.470216 H\n0.052328 0.946851 0.856619 H\n0.597640 0.996197 0.881864 H\n0.843304 0.928742 0.687645 H\n0.397852 0.948959 0.721032 H\n0.417728 0.862477 0.368206 H\n0.977998 0.812224 0.399779 H\n0.173848 0.897204 0.559771 H\n0.883489 0.233753 0.036215 C\n0.963170 0.342490 0.945500 C\n0.843189 0.125853 0.866760 C\n0.759081 0.306435 0.782091 C\n0.626782 0.095464 0.702913 C\n0.248465 0.229790 0.457957 C\n0.387237 0.059810 0.541236 C\n0.170901 0.994075 0.381414 C\n0.001122 0.107447 0.294204 C\n0.505948 0.276210 0.620290 C\n0.014611 0.414568 0.101934 O\n0.063195 0.928870 0.225778 O\n0.784243 0.336262 0.290557 O\n0.667995 0.007393 0.044516 O\n",
"nsites": 31,
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"elements": [
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],
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"volume": 237.26820892752832,
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"formula_full": "Cd1 H16 C10 O4",
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}
]
}