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{
"id": "jvasp-67637",
"created_at": "2022-09-04T14:35:49.968921Z",
"updated_at": "2022-09-04T14:35:49.968948Z",
"structure_string": "Be1 Cd4 In1\n1.0\n-0.000000 4.105372 4.105372\n4.105372 0.000000 4.105372\n4.105372 4.105372 -0.000000\nBe Cd In\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.123625 0.625458 0.625458 Cd\n0.625458 0.625458 0.625458 Cd\n0.625458 0.123625 0.625458 Cd\n0.625458 0.625458 0.123625 Cd\n0.250000 0.250000 0.250000 In\n",
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{
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"structure_string": "K2 Na1 Nd1 Cl6\n1.0\n6.575465 0.000000 3.796347\n2.191821 6.199408 3.796347\n-0.000000 0.000000 7.592694\nK Na Nd Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.748101 0.251900 0.251900 Cl\n0.251900 0.251900 0.748100 Cl\n0.251900 0.748101 0.748100 Cl\n0.251900 0.748101 0.251900 Cl\n0.748101 0.251900 0.748100 Cl\n0.748101 0.748101 0.251900 Cl\n",
"nsites": 10,
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{
"id": "jvasp-18521",
"created_at": "2022-09-04T14:36:02.763878Z",
"updated_at": "2022-09-04T14:36:02.763899Z",
"structure_string": "Ca3 Sn1 O1\n1.0\n4.808827 0.000000 -0.000000\n0.000000 4.808827 0.000000\n-0.000000 0.000000 4.808827\nCa Sn O\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"formula_full": "Ca3 Sn1 O1",
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},
{
"id": "jvasp-3678",
"created_at": "2022-09-04T14:36:06.044301Z",
"updated_at": "2022-09-04T14:36:06.044327Z",
"structure_string": "Rb2 Pb1 Cl6\n1.0\n6.245357 -0.000000 3.605759\n2.081786 5.888180 3.605759\n0.000000 0.000000 7.211518\nRb Pb Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750001 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Pb\n0.251490 0.748511 0.748511 Cl\n0.251490 0.748511 0.251489 Cl\n0.748511 0.251489 0.748511 Cl\n0.748511 0.251489 0.251489 Cl\n0.748511 0.748511 0.251489 Cl\n0.251490 0.251489 0.748511 Cl\n",
"nsites": 9,
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"elements": [
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"volume": 265.19482096709623,
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"formula_full": "Rb2 Pb1 Cl6",
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"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-91887",
"created_at": "2022-09-04T14:35:57.112745Z",
"updated_at": "2022-09-04T14:35:57.112769Z",
"structure_string": "Mg7 Ni1\n1.0\n6.180831 -0.000000 -0.000000\n-3.090416 5.352756 0.000000\n-0.000000 -0.000000 4.852645\nMg Ni\n7 1\ndirect\n0.166241 0.833121 0.250000 Mg\n0.666879 0.333758 0.250000 Mg\n0.666879 0.833121 0.250000 Mg\n0.324322 0.175678 0.750001 Mg\n0.324322 0.648644 0.750001 Mg\n0.851356 0.175678 0.750001 Mg\n0.833333 0.666667 0.750001 Mg\n0.166667 0.333333 0.250000 Ni\n",
"nsites": 8,
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"elements": [
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"density": 2.366770700144842,
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"volume": 160.54723751832714,
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},
{
"id": "jvasp-91876",
"created_at": "2022-09-04T14:35:52.696926Z",
"updated_at": "2022-09-04T14:35:52.696953Z",
"structure_string": "Li1 Mg7\n1.0\n6.362340 0.000000 -0.000000\n-3.181170 5.509948 0.000000\n-0.000000 0.000000 5.098930\nLi Mg\n1 7\ndirect\n0.166667 0.333333 0.250000 Li\n0.167677 0.833838 0.250000 Mg\n0.666162 0.332323 0.250000 Mg\n0.666162 0.833838 0.250000 Mg\n0.330866 0.169134 0.750000 Mg\n0.330866 0.661734 0.750000 Mg\n0.838267 0.169134 0.750000 Mg\n0.833333 0.666667 0.750000 Mg\n",
"nsites": 8,
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"elements": [
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"density": 1.644998008820198,
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"spacegroup": 187
},
{
"id": "jvasp-90460",
"created_at": "2022-09-04T14:35:49.278875Z",
"updated_at": "2022-09-04T14:35:49.278895Z",
"structure_string": "Sr1 Hf1 Mg6\n1.0\n6.359079 -1.702624 0.000000\n-4.654055 8.061061 0.000000\n0.000000 0.000000 4.664325\nSr Hf Mg\n1 1 6\ndirect\n0.249983 0.374991 0.250000 Sr\n0.250020 0.875008 0.250000 Hf\n0.750030 0.375035 0.250000 Mg\n0.750030 0.874994 0.250000 Mg\n0.249997 0.103966 0.750001 Mg\n0.249998 0.646033 0.750001 Mg\n0.707950 0.103975 0.750001 Mg\n0.791998 0.646000 0.750001 Mg\n",
"nsites": 8,
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"elements": [
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"Mg"
],
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"density": 3.384053642472416,
"density_atomic": 0.03957711779657666,
"volume": 202.13700353621968,
"volume_molar": 15.21621860124666,
"formula_full": "Sr1 Hf1 Mg6",
"formula_reduced": "SrHfMg6",
"formula_anonymous": "ABC6",
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"spacegroup": 123
},
{
"id": "jvasp-65197",
"created_at": "2022-09-04T14:36:01.850329Z",
"updated_at": "2022-09-04T14:36:01.850355Z",
"structure_string": "Be1 Cd4 Se1\n1.0\n0.000000 4.075154 4.075154\n4.075154 -0.000000 4.075154\n4.075154 4.075154 -0.000000\nBe Cd Se\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.123764 0.625412 0.625412 Cd\n0.625412 0.625412 0.625412 Cd\n0.625412 0.123764 0.625412 Cd\n0.625412 0.625412 0.123764 Cd\n0.250000 0.250000 0.250000 Se\n",
"nsites": 6,
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"elements": [
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"Se"
],
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"density": 6.5956766742706545,
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"volume": 135.35118792736355,
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"formula_full": "Be1 Cd4 Se1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-91278",
"created_at": "2022-09-04T14:35:49.941979Z",
"updated_at": "2022-09-04T14:35:49.941994Z",
"structure_string": "Mg1 Pb1 F6\n1.0\n4.638572 0.070780 3.203243\n1.718157 4.309211 3.203243\n0.102724 0.070780 5.636184\nMg Pb F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Pb\n0.388870 0.095904 0.759042 F\n0.095904 0.759041 0.388870 F\n0.240958 0.611129 0.904095 F\n0.904095 0.240958 0.611129 F\n0.611129 0.904096 0.240958 F\n0.759042 0.388871 0.095904 F\n",
"nsites": 8,
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"volume": 109.917134763928,
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"formula_full": "Mg1 Pb1 F6",
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},
{
"id": "jvasp-76262",
"created_at": "2022-09-04T14:35:53.165295Z",
"updated_at": "2022-09-04T14:35:53.165305Z",
"structure_string": "Ba9 Ag6\n1.0\n8.372439 0.032191 2.714288\n1.983048 8.134268 2.714286\n0.040820 0.032194 8.801331\nBa Ag\n9 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.296421 0.296421 0.296421 Ba\n0.703579 0.703579 0.703579 Ba\n0.336921 0.838434 0.103721 Ba\n0.103720 0.336921 0.838434 Ba\n0.838434 0.103720 0.336921 Ba\n0.663079 0.161565 0.896280 Ba\n0.896280 0.663079 0.161566 Ba\n0.161566 0.896280 0.663079 Ba\n0.646681 0.459566 0.090042 Ag\n0.090042 0.646681 0.459566 Ag\n0.459566 0.090042 0.646681 Ag\n0.353319 0.540434 0.909958 Ag\n0.909958 0.353319 0.540435 Ag\n0.540435 0.909958 0.353320 Ag\n",
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{
"id": "jvasp-94089",
"created_at": "2022-09-04T14:36:02.778516Z",
"updated_at": "2022-09-04T14:36:02.778534Z",
"structure_string": "Rb1 Mg6 V1\n1.0\n7.603149 -2.037601 0.000000\n-5.566189 9.640921 0.000000\n0.000000 0.000000 3.381841\nRb Mg V\n1 6 1\ndirect\n0.250047 0.875024 0.250000 Rb\n0.749982 0.374999 0.250000 Mg\n0.749982 0.874983 0.250000 Mg\n0.249949 0.169107 0.750000 Mg\n0.249949 0.580844 0.750000 Mg\n0.838316 0.169158 0.750000 Mg\n0.661759 0.580880 0.750000 Mg\n0.250015 0.375007 0.250000 V\n",
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},
{
"id": "jvasp-67866",
"created_at": "2022-09-04T14:36:02.785743Z",
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"structure_string": "Be1 Zn2 In1\n1.0\n2.894226 0.000000 0.000000\n0.000000 2.894226 0.000000\n0.000000 0.000000 7.915158\nBe Zn In\n1 2 1\ndirect\n0.000000 0.000000 0.454607 Be\n0.000000 0.000000 0.039731 Zn\n0.500001 0.500001 0.283221 Zn\n0.500001 0.500001 0.722439 In\n",
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}
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}