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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_reduced&page=4416",
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{
"id": "jvasp-35114",
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"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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{
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"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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"formula_full": "Ba3 Se1",
"formula_reduced": "Ba3Se",
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"spacegroup": 38
},
{
"id": "jvasp-112723",
"created_at": "2022-09-04T14:38:42.547739Z",
"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",
"nsites": 14,
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"elements": [
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"density_atomic": 0.04035238499365001,
"volume": 346.94355741805816,
"volume_molar": 14.923878132476345,
"formula_full": "Ba6 Sc2 N6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 176
},
{
"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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"C",
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"density": 4.592583978494078,
"density_atomic": 0.06383069708010443,
"volume": 469.9933005956594,
"volume_molar": 9.434552708146843,
"formula_full": "Ba6 Sc2 C2 O6 F14",
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{
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"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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"density": 4.008981456940602,
"density_atomic": 0.028556476380341905,
"volume": 245.1282821720524,
"volume_molar": 21.08852884995854,
"formula_full": "Ba3 Sc4",
"formula_reduced": "Ba3Sc4",
"formula_anonymous": "A3B4",
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"spacegroup": 166
},
{
"id": "jvasp-116742",
"created_at": "2022-09-04T14:38:45.349536Z",
"updated_at": "2022-09-04T14:38:45.349557Z",
"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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"elements": [
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],
"chemical_system": "Ba-N-Sc",
"density": 5.045610127805305,
"density_atomic": 0.04901572879286839,
"volume": 367.2290597996563,
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"formula_full": "Ba6 Sc4 N8",
"formula_reduced": "Ba3Sc2N4",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.169846823333333,
"spacegroup": 15
},
{
"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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"elements": [
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"formula_full": "Ba3 Sb1 P1",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-36514",
"created_at": "2022-09-04T14:37:33.053330Z",
"updated_at": "2022-09-04T14:37:33.053349Z",
"structure_string": "Ba3 Sb1 P1\n1.0\n6.069742 0.000000 -0.000000\n0.000000 6.069742 0.000000\n-0.000000 0.000000 6.069742\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\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 P\n",
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"volume": 223.62002625951325,
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"formula_full": "Ba3 Sb1 P1",
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},
{
"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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},
{
"id": "jvasp-36473",
"created_at": "2022-09-04T14:37:30.469626Z",
"updated_at": "2022-09-04T14:37:30.469642Z",
"structure_string": "Ba3 Sb1 N1\n1.0\n5.531186 0.000000 -0.000000\n0.000000 5.531186 0.000000\n0.000000 0.000000 5.531186\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\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 N\n",
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"formula_full": "Ba3 Sb1 N1",
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{
"id": "jvasp-11007",
"created_at": "2022-09-04T14:37:09.917562Z",
"updated_at": "2022-09-04T14:37:09.917592Z",
"structure_string": "Ba6 Sb2 N2\n1.0\n3.793021 -6.569705 -0.000000\n3.793021 6.569705 0.000000\n-0.000000 -0.000000 6.699676\nBa Sb N\n6 2 2\ndirect\n0.161369 0.322738 0.750000 Ba\n0.838631 0.161369 0.250000 Ba\n0.677262 0.838631 0.750000 Ba\n0.322738 0.161369 0.250000 Ba\n0.838631 0.677262 0.250000 Ba\n0.161369 0.838631 0.750000 Ba\n0.666667 0.333333 0.750000 Sb\n0.333333 0.666667 0.250000 Sb\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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"volume": 333.89884145517635,
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"formula_full": "Ba6 Sb2 N2",
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"spacegroup": 194
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{
"id": "jvasp-36478",
"created_at": "2022-09-04T14:37:31.014637Z",
"updated_at": "2022-09-04T14:37:31.014653Z",
"structure_string": "Ba3 Sb1 As1\n1.0\n6.168213 -0.000000 0.000000\n0.000000 6.168213 0.000000\n-0.000000 -0.000000 6.168213\nBa Sb As\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\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 As\n",
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"formula_full": "Ba3 Sb1 As1",
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}
]
}