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{
"id": "jvasp-36503",
"created_at": "2022-09-04T14:37:29.991734Z",
"updated_at": "2022-09-04T14:37:29.991762Z",
"structure_string": "Ba3 Sb1 P1\n1.0\n6.424083 0.000000 0.000000\n0.000000 6.424083 0.000000\n-0.000000 0.000000 6.424083\nBa Sb P\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 P\n",
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{
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{
"id": "jvasp-116742",
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"structure_string": "Ba6 Sc4 N8\n1.0\n7.619415 0.110699 -0.370405\n-6.276085 7.390182 -0.000000\n-0.007006 -0.005949 6.442785\nBa Sc N\n6 4 8\ndirect\n0.229405 0.962906 0.075724 Ba\n0.770594 0.733500 0.424276 Ba\n0.770594 0.037094 0.924276 Ba\n0.229406 0.266500 0.575724 Ba\n-0.000001 0.596370 0.750001 Ba\n-0.000000 0.403630 0.250000 Ba\n0.563584 0.394968 0.079384 Sc\n0.436415 0.831383 0.420616 Sc\n0.563584 0.168616 0.579384 Sc\n0.436415 0.605032 0.920616 Sc\n0.364118 0.748002 0.100285 N\n0.245080 0.913597 0.504853 N\n0.754919 0.668517 -0.004854 N\n0.754920 0.086403 0.495147 N\n0.245080 0.331483 0.004853 N\n0.635882 0.251998 0.899715 N\n0.364117 0.616117 0.600285 N\n0.635882 0.383883 0.399715 N\n",
"nsites": 18,
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"chemical_system": "Ba-N-Sc",
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"density_atomic": 0.04901572879286839,
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"formula_anonymous": "A2B3C4",
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{
"id": "jvasp-94927",
"created_at": "2022-09-04T14:35:46.283380Z",
"updated_at": "2022-09-04T14:35:46.283406Z",
"structure_string": "Ba3 Sc4\n1.0\n-5.540827 0.000000 1.986086\n-3.126365 4.987098 0.000000\n-5.586116 -0.028391 -6.862267\nBa Sc\n3 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.576230 0.576230 0.271313 Ba\n0.423771 0.423771 0.728687 Ba\n0.850460 0.850459 0.448624 Sc\n0.149542 0.149542 0.551376 Sc\n0.727323 0.727322 0.818035 Sc\n0.272679 0.272679 0.181965 Sc\n",
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"volume": 245.1282821720524,
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"formula_full": "Ba3 Sc4",
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},
{
"id": "jvasp-95707",
"created_at": "2022-09-04T14:36:05.660261Z",
"updated_at": "2022-09-04T14:36:05.660285Z",
"structure_string": "Ba6 Sc2 C2 O6 F14\n1.0\n5.967742 0.000000 0.000000\n0.000000 8.821309 -1.417709\n-0.000000 -0.040618 8.934413\nBa Sc C O F\n6 2 2 6 14\ndirect\n0.250000 0.844246 0.602393 Ba\n0.750000 0.602394 0.844246 Ba\n0.250000 0.397606 0.155754 Ba\n0.750000 0.094312 0.905688 Ba\n0.250000 0.905688 0.094312 Ba\n0.750000 0.155754 0.397606 Ba\n0.250000 0.268261 0.731739 Sc\n0.750000 0.731739 0.268261 Sc\n0.250000 0.461610 0.538389 C\n0.750000 0.538390 0.461610 C\n0.750000 0.493306 0.314351 O\n0.250000 0.314352 0.493306 O\n0.750000 0.444918 0.555081 O\n0.750000 0.685648 0.506693 O\n0.250000 0.555082 0.444918 O\n0.250000 0.506694 0.685648 O\n0.000000 0.160870 0.160870 F\n0.000000 0.839130 0.839130 F\n0.996948 0.884126 0.358371 F\n0.003052 0.115874 0.641629 F\n0.496948 0.358371 0.884126 F\n0.003052 0.358371 0.884126 F\n0.503052 0.641629 0.115874 F\n0.500000 0.839130 0.839130 F\n0.750000 0.885638 0.114362 F\n0.250000 0.114362 0.885637 F\n0.500000 0.160870 0.160870 F\n0.996948 0.641629 0.115874 F\n0.496948 0.115874 0.641629 F\n0.503052 0.884126 0.358371 F\n",
"nsites": 30,
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"density": 4.592583978494078,
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"formula_full": "Ba6 Sc2 C2 O6 F14",
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{
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"updated_at": "2022-09-04T14:38:42.547764Z",
"structure_string": "Ba6 Sc2 N6\n1.0\n8.344056 -0.000000 0.000000\n-4.172022 7.226143 0.000000\n-0.000000 -0.000000 5.754069\nBa Sc N\n6 2 6\ndirect\n0.921789 0.647182 0.250000 Ba\n0.725393 0.078211 0.250000 Ba\n0.352820 0.274608 0.250000 Ba\n0.078212 0.352818 0.750000 Ba\n0.274608 0.921789 0.750000 Ba\n0.647180 0.725391 0.750000 Ba\n0.666667 0.333333 0.750000 Sc\n0.333333 0.666666 0.250000 Sc\n0.886133 0.599707 0.750000 N\n0.713576 0.113867 0.750000 N\n0.400295 0.286428 0.750000 N\n0.113867 0.400293 0.250000 N\n0.286424 0.886133 0.250000 N\n0.599705 0.713572 0.250000 N\n",
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"elements": [
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"density_atomic": 0.04035238499365001,
"volume": 346.94355741805816,
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"formula_full": "Ba6 Sc2 N6",
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"spacegroup": 176
},
{
"id": "jvasp-117625",
"created_at": "2022-09-04T14:38:51.928939Z",
"updated_at": "2022-09-04T14:38:51.928967Z",
"structure_string": "Ba3 Se1\n1.0\n4.338195 0.551697 -0.371328\n0.600346 -8.014236 -4.870288\n-0.123522 -4.571102 -8.208125\nBa Se\n3 1\ndirect\n0.908198 0.734557 0.053009 Ba\n0.408192 0.069940 0.387770 Ba\n0.408190 0.394445 0.714090 Ba\n0.908176 0.917532 0.237300 Se\n",
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"volume": 193.23217362300838,
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"formula_full": "Ba3 Se1",
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"spacegroup": 38
},
{
"id": "jvasp-35114",
"created_at": "2022-09-04T14:37:39.802137Z",
"updated_at": "2022-09-04T14:37:39.802153Z",
"structure_string": "Ba3 Si2 B6 O16\n1.0\n-5.067115 0.016197 -0.004090\n-0.337755 -7.585098 -0.011060\n1.834066 1.815775 8.204284\nBa Si B O\n3 2 6 16\ndirect\n0.500000 -0.000001 0.500000 Ba\n0.379663 0.418862 0.233461 Ba\n0.620338 0.581137 0.766538 Ba\n0.759074 0.173755 0.940783 Si\n0.240927 0.826244 0.059216 Si\n0.021711 0.908482 0.751785 B\n0.978290 0.091517 0.248215 B\n0.968979 0.306717 0.525232 B\n0.815927 0.757688 0.203488 B\n0.184074 0.242311 0.796512 B\n0.031022 0.693282 0.474768 B\n0.299207 0.674536 0.493777 O\n0.866645 0.943409 0.295451 O\n0.133356 0.056590 0.704548 O\n0.472267 0.274850 0.888693 O\n0.527734 0.725149 0.111306 O\n0.700794 0.325463 0.506222 O\n0.905208 0.770916 0.603602 O\n0.855673 0.636283 0.320466 O\n0.996109 0.704809 0.083975 O\n0.003892 0.295190 0.916025 O\n0.144328 0.363716 0.679533 O\n0.221771 0.029100 0.173582 O\n0.216262 0.823164 0.865951 O\n0.783739 0.176835 0.134049 O\n0.094793 0.229083 0.396397 O\n0.778230 0.970899 0.826417 O\n",
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"formula_full": "Ba3 Si2 B6 O16",
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{
"id": "jvasp-98197",
"created_at": "2022-09-04T14:36:14.416064Z",
"updated_at": "2022-09-04T14:36:14.416097Z",
"structure_string": "Ba12 Si16\n1.0\n8.566178 0.000000 0.000000\n0.000000 8.566178 0.000000\n0.000000 0.000000 11.868058\nBa Si\n12 16\ndirect\n0.334911 0.334911 0.000000 Ba\n0.834911 0.165090 0.500000 Ba\n0.665090 0.665090 0.000000 Ba\n0.000000 0.000000 0.169496 Ba\n0.500000 0.500000 0.669496 Ba\n0.500000 0.500000 0.330504 Ba\n0.000000 0.000000 0.830504 Ba\n0.000000 0.500000 0.250000 Ba\n0.000000 0.500000 0.750000 Ba\n0.500000 0.000000 0.250000 Ba\n0.500000 0.000000 0.750000 Ba\n0.165090 0.834911 0.500000 Ba\n0.401190 0.199111 0.500000 Si\n0.800889 0.598810 0.500000 Si\n0.799911 0.799911 0.646113 Si\n0.598810 0.800889 0.500000 Si\n0.098810 0.699111 0.000000 Si\n0.300889 0.901190 0.000000 Si\n0.699111 0.098810 0.000000 Si\n0.200089 0.200089 0.353887 Si\n0.299911 0.700090 0.853887 Si\n0.700090 0.299911 0.853887 Si\n0.700090 0.299911 0.146113 Si\n0.299911 0.700090 0.146113 Si\n0.799911 0.799911 0.353887 Si\n0.200089 0.200089 0.646113 Si\n0.901190 0.300889 0.000000 Si\n0.199111 0.401190 0.500000 Si\n",
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"density_atomic": 0.03215171786401236,
"volume": 870.8710408080744,
"volume_molar": 18.73038568412117,
"formula_full": "Ba12 Si16",
"formula_reduced": "Ba3Si4",
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"spacegroup": 136
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{
"id": "jvasp-34417",
"created_at": "2022-09-04T14:38:16.511390Z",
"updated_at": "2022-09-04T14:38:16.511409Z",
"structure_string": "Ba3 Si6 N4 O9\n1.0\n3.654241 -6.329331 0.000000\n3.654241 6.329331 -0.000000\n0.000000 -0.000000 6.838524\nBa Si N O\n3 6 4 9\ndirect\n0.333333 0.666667 0.690989 Ba\n0.000000 0.000000 0.557118 Ba\n0.666667 0.333333 0.748311 Ba\n0.926992 0.378098 0.256657 Si\n0.213534 0.253143 0.043941 Si\n0.746857 0.960391 0.043941 Si\n0.039609 0.786466 0.043941 Si\n0.451106 0.073008 0.256657 Si\n0.621902 0.548894 0.256657 Si\n0.868854 0.575194 0.192895 N\n0.706339 0.131146 0.192895 N\n0.424806 0.293661 0.192895 N\n0.000000 0.000000 0.094666 N\n0.118718 0.411432 0.102669 O\n0.292714 0.881282 0.102669 O\n0.280068 0.287498 0.815846 O\n0.712501 0.992570 0.815846 O\n0.390838 0.013827 0.483586 O\n0.007430 0.719931 0.815846 O\n0.986173 0.377012 0.483586 O\n0.622987 0.609161 0.483586 O\n0.588568 0.707286 0.102669 O\n",
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"elements": [
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"chemical_system": "Ba-N-O-Si",
"density": 4.097162682830391,
"density_atomic": 0.06954650591459337,
"volume": 316.3350870138194,
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"formula_full": "Ba3 Si6 N4 O9",
"formula_reduced": "Ba3Si6N4O9",
"formula_anonymous": "A3B4C6D9",
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},
{
"id": "jvasp-38012",
"created_at": "2022-09-04T14:37:28.797270Z",
"updated_at": "2022-09-04T14:37:28.797298Z",
"structure_string": "Ba3 Si6 N2 O12\n1.0\n6.529272 -0.000375 -0.000125\n0.000585 7.567935 0.000202\n0.000447 3.783755 6.554230\nBa Si N O\n3 6 2 12\ndirect\n0.895293 0.333337 0.333334 Ba\n0.104707 0.666664 0.666665 Ba\n0.000000 0.000000 0.000000 Ba\n0.611349 0.764042 0.829379 Si\n0.611352 0.829372 0.406594 Si\n0.611350 0.406587 0.764031 Si\n0.388652 0.235959 0.170620 Si\n0.388649 0.170630 0.593405 Si\n0.388650 0.593414 0.235968 Si\n0.434459 0.333334 0.333325 N\n0.565542 0.666667 0.666674 N\n0.591439 0.016056 0.682152 O\n0.408561 0.698223 0.983953 O\n0.408558 0.317860 0.698189 O\n0.408562 0.983945 0.317847 O\n0.829547 0.360587 0.698762 O\n0.170455 0.301226 0.059355 O\n0.829546 0.698775 0.940644 O\n0.170453 0.639414 0.301237 O\n0.170453 0.059363 0.639407 O\n0.591443 0.682141 0.301810 O\n0.829548 0.940638 0.360592 O\n0.591440 0.301778 0.016046 O\n",
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"elements": [
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],
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"density": 4.104435170045593,
"density_atomic": 0.07101836900047888,
"volume": 323.85987349054597,
"volume_molar": 8.479694542068959,
"formula_full": "Ba3 Si6 N2 O12",
"formula_reduced": "Ba3Si6(NO6)2",
"formula_anonymous": "A2B3C6D12",
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},
{
"id": "jvasp-10865",
"created_at": "2022-09-04T14:38:35.096419Z",
"updated_at": "2022-09-04T14:38:35.096446Z",
"structure_string": "Ba6 Si4 As8\n1.0\n7.500567 0.010362 -2.004839\n-3.383355 7.380706 -2.626198\n0.001794 -0.001432 10.043044\nBa Si As\n6 4 8\ndirect\n0.939567 0.189566 0.379133 Ba\n0.183850 0.433851 0.867700 Ba\n0.816151 0.566150 0.132300 Ba\n0.306833 0.056833 0.113667 Ba\n0.693168 0.943168 0.886332 Ba\n0.060434 0.810434 0.620867 Ba\n0.624335 0.467498 0.638558 Si\n0.485777 0.828939 0.361441 Si\n0.375666 0.532503 0.361441 Si\n0.514224 0.171061 0.638558 Si\n0.915329 0.669075 0.858088 As\n0.244069 0.952458 0.395541 As\n0.084672 0.330925 0.141911 As\n0.755932 0.047543 0.604459 As\n0.348529 0.556917 0.604459 As\n0.651472 0.443084 0.395540 As\n0.442760 0.189013 0.858088 As\n0.557241 0.810988 0.141911 As\n",
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"elements": [
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"density": 4.583798594825503,
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"volume": 556.3183607041422,
"volume_molar": 18.612374864071093,
"formula_full": "Ba6 Si4 As8",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 15
}
]
}