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{
"id": "jvasp-117225",
"created_at": "2022-09-04T14:38:49.502157Z",
"updated_at": "2022-09-04T14:38:49.502175Z",
"structure_string": "Ba4 Sr4 Si16\n1.0\n6.595534 0.000000 0.000000\n0.000000 8.975864 0.000000\n-0.000000 0.000000 11.281808\nBa Sr Si\n4 4 16\ndirect\n0.250000 0.020044 0.311960 Ba\n0.250000 0.520044 0.188040 Ba\n0.750000 0.979955 0.688040 Ba\n0.750000 0.479955 0.811960 Ba\n0.250000 0.850330 0.905909 Sr\n0.250000 0.350331 0.594091 Sr\n0.750000 0.149669 0.094091 Sr\n0.750000 0.649669 0.405909 Sr\n0.566886 0.313379 0.353791 Si\n0.933113 0.813379 0.146209 Si\n0.933113 0.313379 0.353791 Si\n0.566886 0.813379 0.146209 Si\n0.433113 0.686621 0.646209 Si\n0.066886 0.186621 0.853792 Si\n0.750000 0.087789 0.404080 Si\n0.750000 0.302714 0.539220 Si\n0.250000 0.912210 0.595920 Si\n0.250000 0.412211 0.904080 Si\n0.433113 0.186621 0.853792 Si\n0.750000 0.802714 0.960780 Si\n0.250000 0.697286 0.460780 Si\n0.250000 0.197286 0.039220 Si\n0.750000 0.587789 0.095920 Si\n0.066886 0.686621 0.646209 Si\n",
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{
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"structure_string": "K1 Rb2 Sc1 F6\n1.0\n5.460841 -0.000000 -3.149758\n-1.816749 5.149778 -3.149758\n0.053916 0.076194 6.402178\nK Rb Sc F\n1 2 1 6\ndirect\n0.500000 0.500000 -0.000000 K\n0.250000 0.750000 0.500000 Rb\n0.750000 0.250000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.838590 0.721462 -0.000000 F\n0.278538 0.838591 -0.000000 F\n0.721462 0.161410 -0.000000 F\n0.161410 0.278538 -0.000000 F\n0.221854 0.221853 0.443708 F\n0.778146 0.778146 0.556292 F\n",
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{
"id": "jvasp-115122",
"created_at": "2022-09-04T14:38:45.210400Z",
"updated_at": "2022-09-04T14:38:45.210428Z",
"structure_string": "Al1 Ge1 H1\n1.0\n-0.000000 2.920470 2.920470\n2.920470 0.000000 2.920470\n2.920470 2.920470 -0.000000\nAl Ge H\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Ge\n0.499999 0.499999 0.499999 H\n",
"nsites": 3,
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"volume": 49.81822431837564,
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{
"id": "jvasp-112146",
"created_at": "2022-09-04T14:38:45.547539Z",
"updated_at": "2022-09-04T14:38:45.547569Z",
"structure_string": "Zr1 H2 C3 O4\n1.0\n3.917128 -0.047756 0.377727\n1.479763 3.999320 0.277078\n-0.061872 0.066817 6.076751\nZr H C O\n1 2 3 4\ndirect\n0.163989 0.327613 0.506680 Zr\n0.201450 0.736458 0.948171 H\n0.509943 0.961301 0.944881 H\n0.629286 0.605135 0.694805 C\n0.488457 0.715431 0.930755 C\n0.657863 0.506434 0.128132 C\n0.333279 0.801092 0.555649 O\n0.660620 0.268244 0.663615 O\n0.558217 0.265121 0.210602 O\n0.892588 0.586780 0.222405 O\n",
"nsites": 10,
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"elements": [
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"volume": 95.6860018219457,
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"formula_full": "Zr1 H2 C3 O4",
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{
"id": "jvasp-71515",
"created_at": "2022-09-04T14:35:53.728139Z",
"updated_at": "2022-09-04T14:35:53.728165Z",
"structure_string": "Be2 Se1 Cl1\n1.0\n3.397128 0.000000 0.000000\n0.000000 3.397128 0.000000\n0.000000 0.000000 5.682216\nBe Se Cl\n2 1 1\ndirect\n0.000000 0.000000 0.957063 Be\n0.500000 0.500000 0.281908 Be\n0.500000 0.500000 0.898573 Se\n0.000000 0.000000 0.362457 Cl\n",
"nsites": 4,
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{
"id": "jvasp-103167",
"created_at": "2022-09-04T14:36:44.796979Z",
"updated_at": "2022-09-04T14:36:44.797000Z",
"structure_string": "K2 Rb1 Rh1 F6\n1.0\n5.573229 -0.000000 3.217705\n1.857743 5.254490 3.217705\n-0.000000 -0.000000 6.435411\nK Rb Rh F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Rb\n0.000000 0.000000 0.000000 Rh\n0.781355 0.218645 0.218645 F\n0.218645 0.218645 0.781356 F\n0.218644 0.781355 0.781356 F\n0.218644 0.781355 0.218646 F\n0.781355 0.218645 0.781356 F\n0.781355 0.781355 0.218646 F\n",
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"density": 3.353195336684217,
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"volume": 188.45763928988717,
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"formula_full": "K2 Rb1 Rh1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-115883",
"created_at": "2022-09-04T14:38:39.853990Z",
"updated_at": "2022-09-04T14:38:39.854014Z",
"structure_string": "Ti2 N2 Cl2\n1.0\n3.197125 0.000000 0.000000\n-1.598562 2.768791 -0.000000\n-0.000000 0.000000 10.890430\nTi N Cl\n2 2 2\ndirect\n0.000000 0.000000 0.806751 Ti\n0.000000 0.000000 0.193249 Ti\n0.666665 0.333333 0.863745 N\n0.333333 0.666665 0.136255 N\n0.333333 0.666665 0.643666 Cl\n0.666665 0.333333 0.356334 Cl\n",
"nsites": 6,
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"volume": 96.40394781627688,
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"formula_full": "Ti2 N2 Cl2",
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"formula_anonymous": "ABC",
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"spacegroup": 164
},
{
"id": "jvasp-115008",
"created_at": "2022-09-04T14:38:44.658948Z",
"updated_at": "2022-09-04T14:38:44.658990Z",
"structure_string": "Si1 Ge1 N1\n1.0\n6.270506 2.150461 0.000000\n-1.558153 2.484208 0.000000\n0.000000 0.000000 3.002029\nSi Ge N\n1 1 1\ndirect\n0.761615 0.043919 0.000000 Si\n0.212959 -0.223681 0.000000 Ge\n0.025426 0.179761 0.000000 N\n",
"nsites": 3,
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"volume": 56.82237017186297,
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"formula_full": "Si1 Ge1 N1",
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},
{
"id": "jvasp-117604",
"created_at": "2022-09-04T14:38:51.455124Z",
"updated_at": "2022-09-04T14:38:51.455143Z",
"structure_string": "Ba1 Mg1 Te1\n1.0\n7.197385 -1.335350 0.000000\n-0.607501 4.537647 0.000000\n0.000000 0.000000 4.497792\nBa Mg Te\n1 1 1\ndirect\n-0.194322 -0.204127 0.000000 Ba\n0.403482 0.094613 0.000000 Mg\n0.164878 0.475468 0.000000 Te\n",
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{
"id": "jvasp-91860",
"created_at": "2022-09-04T14:36:02.927643Z",
"updated_at": "2022-09-04T14:36:02.927672Z",
"structure_string": "K2 Fe2 O4\n1.0\n6.421028 -0.281049 0.310108\n-5.480494 3.357496 -0.310108\n-4.315038 1.319197 6.056693\nK Fe O\n2 2 4\ndirect\n0.178602 0.821402 0.727252 K\n0.821400 0.178600 0.272747 K\n0.053629 0.946374 0.210313 Fe\n0.946373 0.053628 0.789686 Fe\n0.121032 0.878971 0.037139 O\n0.416099 0.583904 0.631592 O\n0.583903 0.416098 0.368407 O\n0.878970 0.121032 0.962860 O\n",
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{
"id": "jvasp-38534",
"created_at": "2022-09-04T14:37:57.815839Z",
"updated_at": "2022-09-04T14:37:57.815874Z",
"structure_string": "K1 Ti2 F7\n1.0\n0.000000 0.000000 -3.974231\n-3.209121 -5.200425 0.000000\n-3.209121 5.200425 0.000000\nK Ti F\n1 2 7\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.693055 0.306945 Ti\n0.500000 0.306945 0.693055 Ti\n0.500000 0.333084 0.044228 F\n0.000000 0.698202 0.301797 F\n0.500000 0.044228 0.333084 F\n0.500000 0.500000 0.500000 F\n0.500000 0.955771 0.666916 F\n0.000000 0.301797 0.698202 F\n0.500000 0.666916 0.955771 F\n",
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{
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"created_at": "2022-09-04T14:36:21.647252Z",
"updated_at": "2022-09-04T14:36:21.647273Z",
"structure_string": "Be2 Se1 Cl1\n1.0\n3.396852 0.000000 -0.000000\n0.000000 3.396852 0.000000\n-0.000000 0.000000 5.685041\nBe Se Cl\n2 1 1\ndirect\n0.000000 0.000000 0.957103 Be\n0.500000 0.500000 0.281794 Be\n0.500000 0.500000 0.898673 Se\n0.000000 0.000000 0.362428 Cl\n",
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]
}