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{
"id": "jvasp-65221",
"created_at": "2022-09-04T14:35:45.073067Z",
"updated_at": "2022-09-04T14:35:45.073088Z",
"structure_string": "Be1 Ga1 Br4\n1.0\n0.000000 4.512130 4.512130\n4.512130 -0.000000 4.512130\n4.512130 4.512130 0.000000\nBe Ga Br\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Ga\n0.123192 0.625603 0.625603 Br\n0.625603 0.625603 0.625603 Br\n0.625603 0.123192 0.625603 Br\n0.625603 0.625603 0.123192 Br\n",
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{
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"structure_string": "Ba1 Sc4 Pt1\n1.0\n0.000000 4.200121 4.200121\n4.200121 0.000000 4.200121\n4.200121 4.200121 0.000000\nBa Sc Pt\n1 4 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.118896 0.627034 0.627034 Sc\n0.627034 0.627034 0.627034 Sc\n0.627034 0.118896 0.627034 Sc\n0.627034 0.627034 0.118896 Sc\n0.000000 0.000000 0.000000 Pt\n",
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{
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"structure_string": "Ba4 Pd1 Rh1\n1.0\n-0.000000 4.719935 4.719935\n4.719935 -0.000000 4.719935\n4.719935 4.719935 -0.000000\nBa Pd Rh\n4 1 1\ndirect\n0.124469 0.625176 0.625176 Ba\n0.625176 0.625176 0.625176 Ba\n0.625176 0.124469 0.625176 Ba\n0.625176 0.625176 0.124469 Ba\n0.250000 0.250000 0.250000 Pd\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 6,
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"elements": [
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"volume": 210.2994075436515,
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"formula_full": "Ba4 Pd1 Rh1",
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"spacegroup": 216
},
{
"id": "jvasp-74183",
"created_at": "2022-09-04T14:35:45.018817Z",
"updated_at": "2022-09-04T14:35:45.018839Z",
"structure_string": "Be1 Ga4 Te1\n1.0\n0.000000 3.996262 3.996262\n3.996262 -0.000000 3.996262\n3.996262 3.996262 0.000000\nBe Ga Te\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.122482 0.625839 0.625839 Ga\n0.625839 0.625839 0.625839 Ga\n0.625839 0.122482 0.625839 Ga\n0.625839 0.625839 0.122482 Ga\n0.250000 0.250000 0.250000 Te\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Be-Ga-Te",
"density": 5.405459787966826,
"density_atomic": 0.047006660058461804,
"volume": 127.64148723899653,
"volume_molar": 12.811250049483014,
"formula_full": "Be1 Ga4 Te1",
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"spacegroup": 216
},
{
"id": "jvasp-65211",
"created_at": "2022-09-04T14:35:44.994128Z",
"updated_at": "2022-09-04T14:35:44.994154Z",
"structure_string": "Be1 Se1 Br4\n1.0\n-0.000000 4.399210 4.399210\n4.399210 0.000000 4.399210\n4.399210 4.399210 -0.000000\nBe Se Br\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Se\n0.124304 0.625232 0.625232 Br\n0.625232 0.625232 0.625232 Br\n0.625232 0.124304 0.625232 Br\n0.625232 0.625232 0.124304 Br\n",
"nsites": 6,
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"elements": [
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"density": 3.9748121009028012,
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"volume": 170.27625007525393,
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"formula_full": "Be1 Se1 Br4",
"formula_reduced": "BeSeBr4",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64424",
"created_at": "2022-09-04T14:35:41.064731Z",
"updated_at": "2022-09-04T14:35:41.064760Z",
"structure_string": "Ba4 Mn1 Tl1\n1.0\n-0.000000 4.975966 4.975966\n4.975966 0.000000 4.975966\n4.975966 4.975966 0.000000\nBa Mn Tl\n4 1 1\ndirect\n0.125124 0.624959 0.624959 Ba\n0.624959 0.624959 0.624959 Ba\n0.624959 0.125124 0.624959 Ba\n0.624959 0.624959 0.125124 Ba\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Tl\n",
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"volume": 246.41220122900938,
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},
{
"id": "jvasp-66675",
"created_at": "2022-09-04T14:35:45.131463Z",
"updated_at": "2022-09-04T14:35:45.131495Z",
"structure_string": "Ba4 Tc1 Pt1\n1.0\n0.000000 4.726974 4.726974\n4.726974 -0.000000 4.726974\n4.726974 4.726974 -0.000000\nBa Tc Pt\n4 1 1\ndirect\n0.126164 0.624612 0.624612 Ba\n0.624612 0.624612 0.624612 Ba\n0.624612 0.126164 0.624612 Ba\n0.624612 0.624612 0.126164 Ba\n0.000000 0.000000 0.000000 Tc\n0.250000 0.250000 0.250000 Pt\n",
"nsites": 6,
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"elements": [
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"density": 6.621916421255178,
"density_atomic": 0.028403483986221494,
"volume": 211.2416914386487,
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"formula_full": "Ba4 Tc1 Pt1",
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"spacegroup": 216
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{
"id": "jvasp-66641",
"created_at": "2022-09-04T14:35:45.120120Z",
"updated_at": "2022-09-04T14:35:45.120137Z",
"structure_string": "Ba4 Ge1 Os1\n1.0\n0.000000 4.735138 4.735138\n4.735138 -0.000000 4.735138\n4.735138 4.735138 0.000000\nBa Ge Os\n4 1 1\ndirect\n0.124051 0.625316 0.625316 Ba\n0.625316 0.625316 0.625316 Ba\n0.625316 0.124051 0.625316 Ba\n0.625316 0.625316 0.124051 Ba\n0.250000 0.250000 0.250000 Ge\n0.000000 0.000000 0.000000 Os\n",
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"volume": 212.3380952373453,
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"formula_full": "Ba4 Ge1 Os1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-52267",
"created_at": "2022-09-04T14:38:09.004340Z",
"updated_at": "2022-09-04T14:38:09.004361Z",
"structure_string": "Li2 Cu2 F8\n1.0\n0.000000 5.557526 -0.021841\n4.719298 0.000000 0.000000\n0.000000 -2.818644 -5.058091\nLi Cu F\n2 2 8\ndirect\n0.500001 0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.152672 0.711497 0.799161 F\n0.152672 0.788503 0.299161 F\n0.322875 0.307678 0.640942 F\n0.677127 0.807678 0.859057 F\n0.322874 0.192322 0.140943 F\n0.677126 0.692322 0.359057 F\n0.847329 0.211497 0.700839 F\n0.847329 0.288503 0.200839 F\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.659010299106345,
"density_atomic": 0.09025798561291777,
"volume": 132.9522248752974,
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"formula_full": "Li2 Cu2 F8",
"formula_reduced": "LiCuF4",
"formula_anonymous": "ABC4",
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"spacegroup": 14
},
{
"id": "jvasp-59035",
"created_at": "2022-09-04T14:38:20.069985Z",
"updated_at": "2022-09-04T14:38:20.070003Z",
"structure_string": "K4 Au4 Br16\n1.0\n0.000000 9.008381 0.088585\n6.634141 0.000000 0.000000\n0.000000 -1.778078 -12.749240\nK Au Br\n4 4 16\ndirect\n0.203796 0.557674 0.181318 K\n0.203796 0.942325 0.681318 K\n0.796204 0.442325 0.818683 K\n0.796204 0.057675 0.318683 K\n0.500000 0.500000 0.500000 Au\n0.500000 0.000000 0.000000 Au\n-0.000000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.493954 0.340413 0.325796 Br\n0.506045 0.840413 0.174205 Br\n0.096561 0.442578 0.688232 Br\n0.903439 0.942578 0.811768 Br\n0.903439 0.557422 0.311768 Br\n0.096561 0.057422 0.188232 Br\n0.856869 0.798190 0.544656 Br\n0.333767 0.726417 0.921344 Br\n0.143130 0.201810 0.455344 Br\n0.856870 0.701810 0.044656 Br\n0.493954 0.159587 0.825796 Br\n0.333767 0.773582 0.421344 Br\n0.666232 0.273582 0.078657 Br\n0.666232 0.226417 0.578657 Br\n0.143130 0.298190 0.955344 Br\n0.506045 0.659587 0.674205 Br\n",
"nsites": 24,
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"elements": [
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],
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"volume": 760.8862189034816,
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"spacegroup": 14
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{
"id": "jvasp-111102",
"created_at": "2022-09-04T14:38:37.643360Z",
"updated_at": "2022-09-04T14:38:37.643378Z",
"structure_string": "Be4 Ni1 Ge1\n1.0\n3.744644 -0.000000 2.161971\n1.248215 3.530484 2.161971\n-0.000000 -0.000000 4.323943\nBe Ni Ge\n4 1 1\ndirect\n0.623377 0.623377 0.129867 Be\n0.623377 0.129866 0.623378 Be\n0.129866 0.623377 0.623378 Be\n0.623377 0.623377 0.623378 Be\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Ge\n",
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"spacegroup": 216
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{
"id": "jvasp-64605",
"created_at": "2022-09-04T14:38:15.468800Z",
"updated_at": "2022-09-04T14:38:15.468828Z",
"structure_string": "Ba4 Na1 P1\n1.0\n-0.000000 5.057959 5.057959\n5.057959 -0.000000 5.057959\n5.057959 5.057959 -0.000000\nBa Na P\n4 1 1\ndirect\n0.118362 0.627213 0.627213 Ba\n0.627213 0.627213 0.627213 Ba\n0.627213 0.118362 0.627213 Ba\n0.627213 0.627213 0.118362 Ba\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 P\n",
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}