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{
"id": "jvasp-64209",
"created_at": "2022-09-04T14:36:04.979338Z",
"updated_at": "2022-09-04T14:36:04.979358Z",
"structure_string": "Ba4 Mg1 Se1\n1.0\n-0.000000 5.067230 5.067230\n5.067230 -0.000000 5.067230\n5.067230 5.067230 0.000000\nBa Mg Se\n4 1 1\ndirect\n0.120989 0.626337 0.626337 Ba\n0.626337 0.626337 0.626337 Ba\n0.626337 0.120989 0.626337 Ba\n0.626337 0.626337 0.120989 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Se\n",
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{
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"structure_string": "Ba4 In1 Hg1\n1.0\n0.000000 5.049708 5.049708\n5.049708 -0.000000 5.049708\n5.049708 5.049708 0.000000\nBa In Hg\n4 1 1\ndirect\n0.124152 0.625283 0.625283 Ba\n0.625283 0.625283 0.625283 Ba\n0.625283 0.124152 0.625283 Ba\n0.625283 0.625283 0.124152 Ba\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Hg\n",
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{
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"structure_string": "K2 Mg1 Cl4\n1.0\n4.704148 0.000000 -1.421800\n-0.429730 4.684479 -1.421800\n0.012473 0.013669 8.534207\nK Mg Cl\n2 1 4\ndirect\n0.642120 0.642120 0.284239 K\n0.357880 0.357880 0.715761 K\n0.000000 0.000000 0.000000 Mg\n0.838754 0.838755 0.677510 Cl\n0.161246 0.161246 0.322491 Cl\n0.000000 0.500000 0.000000 Cl\n0.500000 -0.000000 0.000000 Cl\n",
"nsites": 7,
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"elements": [
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"volume": 188.2467532248062,
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"formula_full": "K2 Mg1 Cl4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 139
},
{
"id": "jvasp-97349",
"created_at": "2022-09-04T14:36:05.768394Z",
"updated_at": "2022-09-04T14:36:05.768414Z",
"structure_string": "Sr2 In8 Pd2\n1.0\n4.461332 -0.000000 -1.187234\n-0.000000 7.591601 0.000000\n-0.005479 0.000000 8.955318\nSr In Pd\n2 8 2\ndirect\n0.875154 0.250000 0.750310 Sr\n0.124845 0.750000 0.249691 Sr\n0.684098 0.049651 0.368198 In\n0.315901 0.950349 0.631803 In\n0.315901 0.549651 0.631803 In\n0.684098 0.450349 0.368198 In\n0.067911 0.250000 0.135822 In\n0.932088 0.750000 0.864179 In\n0.500000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.224670 0.250000 0.449340 Pd\n0.775330 0.750000 0.550661 Pd\n",
"nsites": 12,
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"elements": [
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"density": 7.154701406125686,
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"volume": 303.2551708586346,
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"formula_full": "Sr2 In8 Pd2",
"formula_reduced": "SrIn4Pd",
"formula_anonymous": "ABC4",
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"spacegroup": 63
},
{
"id": "jvasp-93185",
"created_at": "2022-09-04T14:36:05.714844Z",
"updated_at": "2022-09-04T14:36:05.714869Z",
"structure_string": "K1 Sr1 Mg6\n1.0\n7.179241 0.231739 0.000000\n-3.388928 6.333274 0.000000\n0.000000 0.000000 5.347026\nK Sr Mg\n1 1 6\ndirect\n0.099959 0.400041 0.250000 K\n0.402042 0.097958 0.750001 Sr\n0.042535 0.877463 0.250000 Mg\n0.622537 0.457464 0.250000 Mg\n0.589261 0.910738 0.250000 Mg\n0.465170 0.625800 0.750001 Mg\n0.874200 0.034830 0.750001 Mg\n0.904296 0.595703 0.750001 Mg\n",
"nsites": 8,
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"elements": [
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"density": 1.829937150006322,
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"volume": 247.31838450509255,
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"formula_full": "K1 Sr1 Mg6",
"formula_reduced": "KSrMg6",
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"spacegroup": 38
},
{
"id": "jvasp-91760",
"created_at": "2022-09-04T14:36:05.710018Z",
"updated_at": "2022-09-04T14:36:05.710042Z",
"structure_string": "Na1 Cd4 As3\n1.0\n-2.254631 -3.905134 0.000000\n2.254631 -3.905134 0.000000\n-0.000000 -2.603422 11.329492\nNa Cd As\n1 4 3\ndirect\n0.499999 0.499999 0.500000 Na\n0.095500 0.095500 0.713499 Cd\n0.904498 0.904498 0.286501 Cd\n0.298588 0.298588 0.104237 Cd\n0.701411 0.701411 0.895763 Cd\n0.218973 0.218973 0.343081 As\n0.781026 0.781026 0.656919 As\n0.000000 0.000000 0.000000 As\n",
"nsites": 8,
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"elements": [
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"As"
],
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"density": 5.804680254249725,
"density_atomic": 0.040099424472354935,
"volume": 199.50411022769924,
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"formula_full": "Na1 Cd4 As3",
"formula_reduced": "NaCd4As3",
"formula_anonymous": "AB3C4",
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{
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"created_at": "2022-09-04T14:36:08.609538Z",
"updated_at": "2022-09-04T14:36:08.609564Z",
"structure_string": "Zn7 Mo1\n1.0\n3.912508 3.912507 0.000004\n0.000003 3.912508 3.912507\n3.912510 0.000002 3.912508\nZn Mo\n7 1\ndirect\n0.500001 -0.000000 -0.000000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.500000 -0.000000 0.500000 Zn\n-0.000001 0.500000 0.500000 Zn\n-0.000000 0.000000 0.500000 Zn\n-0.000000 0.500000 -0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Mo\n",
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"elements": [
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"Mo"
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"density": 7.677311987204222,
"density_atomic": 0.06678743663195262,
"volume": 119.78300715575928,
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"formula_full": "Zn7 Mo1",
"formula_reduced": "Zn7Mo",
"formula_anonymous": "AB7",
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"spacegroup": 225
},
{
"id": "jvasp-94278",
"created_at": "2022-09-04T14:35:59.294932Z",
"updated_at": "2022-09-04T14:35:59.294945Z",
"structure_string": "Pb2 Br2 F2\n1.0\n4.200765 -0.000000 -0.000000\n-0.000000 4.200765 0.000000\n-0.000000 0.000000 7.611201\nPb Br F\n2 2 2\ndirect\n0.749999 0.749999 0.806184 Pb\n0.250000 0.250000 0.193816 Pb\n0.749999 0.749999 0.351912 Br\n0.250000 0.250000 0.648088 Br\n0.250000 0.749999 0.000000 F\n0.749999 0.250000 0.000000 F\n",
"nsites": 6,
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"elements": [
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],
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"density": 7.568954030183276,
"density_atomic": 0.04467260575053686,
"volume": 134.31049967189108,
"volume_molar": 13.480612242834365,
"formula_full": "Pb2 Br2 F2",
"formula_reduced": "PbBrF",
"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-66381",
"created_at": "2022-09-04T14:35:59.305852Z",
"updated_at": "2022-09-04T14:35:59.305872Z",
"structure_string": "Ba1 Zn1 Pb1\n1.0\n0.000000 3.904490 3.904490\n3.904490 0.000000 3.904490\n3.904490 3.904490 0.000000\nBa Zn Pb\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Pb\n",
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"elements": [
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],
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"density": 5.717974527229634,
"density_atomic": 0.02519987081664293,
"volume": 119.0482293273777,
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"formula_full": "Ba1 Zn1 Pb1",
"formula_reduced": "BaZnPb",
"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-105679",
"created_at": "2022-09-04T14:36:03.103722Z",
"updated_at": "2022-09-04T14:36:03.103746Z",
"structure_string": "Rb2 In1 Sb1 Br6\n1.0\n7.093599 0.000000 4.095491\n2.364533 6.687910 4.095491\n0.000000 0.000000 8.190984\nRb In Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Sb\n0.757258 0.242742 0.242742 Br\n0.242742 0.242742 0.757257 Br\n0.242742 0.757258 0.757257 Br\n0.242742 0.757258 0.242742 Br\n0.757258 0.242742 0.757257 Br\n0.757258 0.757258 0.242742 Br\n",
"nsites": 10,
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"elements": [
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"density": 3.790085714783425,
"density_atomic": 0.02573397460517925,
"volume": 388.5913526155182,
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"formula_full": "Rb2 In1 Sb1 Br6",
"formula_reduced": "Rb2InSbBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-92196",
"created_at": "2022-09-04T14:35:54.647536Z",
"updated_at": "2022-09-04T14:35:54.647561Z",
"structure_string": "Mg6 Fe1 Ni1\n1.0\n6.052066 -0.072172 0.000000\n-3.088536 5.205157 0.000000\n0.000000 0.000000 4.709630\nMg Fe Ni\n6 1 1\ndirect\n0.174138 0.851040 0.250000 Mg\n0.648961 0.325863 0.250000 Mg\n0.666822 0.833179 0.250000 Mg\n0.327266 0.646109 0.750000 Mg\n0.853892 0.172735 0.750000 Mg\n0.832970 0.667031 0.750000 Mg\n0.184409 0.315592 0.250000 Fe\n0.311545 0.188455 0.750000 Ni\n",
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"volume": 147.31274228672353,
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{
"id": "jvasp-74253",
"created_at": "2022-09-04T14:35:59.330411Z",
"updated_at": "2022-09-04T14:35:59.330431Z",
"structure_string": "Sr2 Be1 Zn1\n1.0\n-2.697474 2.697474 3.811502\n2.697474 -2.697474 3.811502\n2.697474 2.697474 -3.811502\nSr Be Zn\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.749999 0.250000 0.499999 Be\n0.250000 0.749999 0.499999 Zn\n",
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}
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