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{
"id": "jvasp-1984",
"created_at": "2022-09-04T14:36:00.184863Z",
"updated_at": "2022-09-04T14:36:00.184891Z",
"structure_string": "Hg2 Br2\n1.0\n4.362957 0.000000 -1.686279\n-0.651746 4.314003 -1.686279\n0.030526 0.035484 6.566321\nHg Br\n2 2\ndirect\n0.884542 0.884540 0.769083 Hg\n0.115459 0.115458 0.230916 Hg\n0.654194 0.654194 0.308389 Br\n0.345806 0.345805 0.691610 Br\n",
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{
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"updated_at": "2022-09-04T14:36:00.204249Z",
"structure_string": "Ba2 Zn1 Bi1\n1.0\n-0.000000 4.213849 4.213849\n4.213849 0.000000 4.213849\n4.213849 4.213849 -0.000000\nBa Zn Bi\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Bi\n",
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{
"id": "jvasp-105688",
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"updated_at": "2022-09-04T14:36:00.298701Z",
"structure_string": "Rb3 Sb1 Cl6\n1.0\n6.946455 -0.000000 4.010538\n2.315485 6.549181 4.010538\n-0.000000 -0.000000 8.021075\nRb Sb Cl\n3 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n0.766641 0.233360 0.233360 Cl\n0.233361 0.233360 0.766640 Cl\n0.233361 0.766640 0.766640 Cl\n0.233361 0.766640 0.233360 Cl\n0.766641 0.233360 0.766640 Cl\n0.766641 0.766640 0.233360 Cl\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.02740420470521345,
"volume": 364.9075062593432,
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"formula_full": "Rb3 Sb1 Cl6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 225
},
{
"id": "jvasp-64565",
"created_at": "2022-09-04T14:36:11.539312Z",
"updated_at": "2022-09-04T14:36:11.539337Z",
"structure_string": "K1 Ba1 Cl1\n1.0\n-0.000000 4.267584 4.267584\n4.267584 0.000000 4.267584\n4.267584 4.267584 0.000000\nK Ba Cl\n1 1 1\ndirect\n0.499999 0.499999 0.499999 K\n0.749999 0.749999 0.749999 Ba\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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"Ba",
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],
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"density": 2.2633897609629607,
"density_atomic": 0.019299454082799553,
"volume": 155.4448113987701,
"volume_molar": 31.203684488501537,
"formula_full": "K1 Ba1 Cl1",
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"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-94805",
"created_at": "2022-09-04T14:36:00.090655Z",
"updated_at": "2022-09-04T14:36:00.090680Z",
"structure_string": "K1 Mg6 Sn1\n1.0\n7.771446 0.840565 0.000000\n-3.157773 5.469423 0.000000\n0.000000 0.000000 4.966167\nK Mg Sn\n1 6 1\ndirect\n0.091482 0.795740 0.250000 K\n0.641968 0.308844 0.250000 Mg\n0.641968 0.833122 0.250000 Mg\n0.362772 0.172465 0.750000 Mg\n0.362772 0.690307 0.750000 Mg\n0.865412 0.182706 0.750000 Mg\n0.753705 0.626852 0.750000 Mg\n0.279930 0.389966 0.250000 Sn\n",
"nsites": 8,
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"density": 2.248194431705306,
"density_atomic": 0.03567123996743844,
"volume": 224.27030872216918,
"volume_molar": 16.882342092669482,
"formula_full": "K1 Mg6 Sn1",
"formula_reduced": "KMg6Sn",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-3195",
"created_at": "2022-09-04T14:35:48.881325Z",
"updated_at": "2022-09-04T14:35:48.881355Z",
"structure_string": "Nd2 Se2 F2\n1.0\n4.044101 0.000000 0.000000\n0.000000 4.044101 0.000000\n0.000000 0.000000 7.175941\nNd Se F\n2 2 2\ndirect\n0.500000 0.000000 0.782692 Nd\n0.000000 0.500000 0.217308 Nd\n0.000000 0.500000 0.646039 Se\n0.500000 0.000000 0.353960 Se\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 6,
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"volume": 117.36074186706941,
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"spacegroup": 129
},
{
"id": "jvasp-94204",
"created_at": "2022-09-04T14:36:00.219081Z",
"updated_at": "2022-09-04T14:36:00.219108Z",
"structure_string": "Mg6 Fe1 Bi1\n1.0\n6.406087 -0.043768 0.000000\n-3.240948 5.525949 0.000000\n0.000000 0.000000 4.929089\nMg Fe Bi\n6 1 1\ndirect\n0.161951 0.810253 0.250000 Mg\n0.689747 0.338049 0.250000 Mg\n0.666771 0.833229 0.250000 Mg\n0.327121 0.644643 0.750000 Mg\n0.855358 0.172879 0.750000 Mg\n0.831649 0.668351 0.750000 Mg\n0.135125 0.364875 0.250000 Fe\n0.332278 0.167722 0.750000 Bi\n",
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"Fe",
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"density": 3.92377434889977,
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"volume": 173.78913107005187,
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"formula_full": "Mg6 Fe1 Bi1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
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{
"id": "jvasp-105677",
"created_at": "2022-09-04T14:36:00.259932Z",
"updated_at": "2022-09-04T14:36:00.259960Z",
"structure_string": "Na2 Li1 Rh1 F6\n1.0\n4.805531 0.000000 2.774474\n1.601843 4.530698 2.774474\n0.000000 0.000000 5.548949\nNa Li Rh F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.749999 0.750000 0.749999 Na\n0.499999 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Rh\n0.252208 0.252209 0.747791 F\n0.252208 0.747792 0.747791 F\n0.747791 0.747792 0.252208 F\n0.252208 0.747792 0.252208 F\n0.747791 0.252209 0.747791 F\n0.747791 0.252209 0.252208 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.708517244452158,
"density_atomic": 0.08277187036737897,
"volume": 120.81399098045604,
"volume_molar": 7.275588594616767,
"formula_full": "Na2 Li1 Rh1 F6",
"formula_reduced": "Na2LiRhF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-94150",
"created_at": "2022-09-04T14:36:01.609020Z",
"updated_at": "2022-09-04T14:36:01.609059Z",
"structure_string": "Mg6 Co1 Sn1\n1.0\n6.184417 0.008767 0.000000\n-3.084616 5.360245 0.000000\n0.000000 0.000000 4.825450\nMg Co Sn\n6 1 1\ndirect\n0.163443 0.819248 0.250000 Mg\n0.680751 0.336557 0.250000 Mg\n0.666688 0.833311 0.250000 Mg\n0.325271 0.643462 0.750000 Mg\n0.856538 0.174729 0.750000 Mg\n0.831384 0.668616 0.750000 Mg\n0.146474 0.353525 0.250000 Co\n0.329450 0.170550 0.750000 Sn\n",
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],
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"density_atomic": 0.049970606502145826,
"volume": 160.09411452023232,
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"formula_full": "Mg6 Co1 Sn1",
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},
{
"id": "jvasp-74563",
"created_at": "2022-09-04T14:35:48.046848Z",
"updated_at": "2022-09-04T14:35:48.046874Z",
"structure_string": "K1 Be1 Ga4\n1.0\n0.000000 3.989440 3.989440\n3.989440 -0.000000 3.989440\n3.989440 3.989440 -0.000000\nK Be Ga\n1 1 4\ndirect\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Be\n0.122658 0.625780 0.625780 Ga\n0.625780 0.625780 0.625780 Ga\n0.625780 0.122658 0.625780 Ga\n0.625780 0.625780 0.122658 Ga\n",
"nsites": 6,
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],
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"formula_anonymous": "ABC4",
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{
"id": "jvasp-3099",
"created_at": "2022-09-04T14:35:50.438641Z",
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"structure_string": "Ti1 Tl2 F6\n1.0\n2.976312 -5.155123 0.000000\n2.976312 5.155123 0.000000\n0.000000 0.000000 4.756025\nTi Tl F\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.666667 0.333333 0.695102 Tl\n0.333333 0.666667 0.304899 Tl\n0.847490 0.152509 0.222877 F\n0.305017 0.152509 0.222877 F\n0.847490 0.694982 0.222877 F\n0.152509 0.847490 0.777124 F\n0.694982 0.847490 0.777124 F\n0.152509 0.305017 0.777124 F\n",
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{
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"created_at": "2022-09-04T14:35:48.112659Z",
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"structure_string": "Sr1 Zn5\n1.0\n5.557717 0.000000 0.000000\n-2.778858 4.813124 -0.000000\n0.000000 0.000000 4.260156\nSr Zn\n1 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n-0.000000 0.500000 0.500000 Zn\n0.333333 0.666666 0.000000 Zn\n",
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}
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