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{
"id": "jvasp-102700",
"created_at": "2022-09-04T14:36:44.251835Z",
"updated_at": "2022-09-04T14:36:44.251853Z",
"structure_string": "Nd2 Ga7 Pd1\n1.0\n4.315193 0.000000 0.000000\n0.000000 4.315193 0.000000\n0.000000 0.000000 10.594899\nNd Ga Pd\n2 7 1\ndirect\n0.500000 0.000000 0.753074 Nd\n-0.000000 0.500000 0.246926 Nd\n-0.000000 0.500000 0.870980 Ga\n0.500000 0.000000 0.361679 Ga\n0.500000 0.000000 0.129021 Ga\n-0.000000 0.500000 0.638321 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 -0.000000 Pd\n",
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{
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"updated_at": "2022-09-04T14:36:45.261887Z",
"structure_string": "Mg4 Sn2 N4\n1.0\n4.073079 -0.003074 0.003305\n-2.032369 5.294188 -0.119999\n-0.007085 -2.249955 6.657423\nMg Sn N\n4 2 4\ndirect\n0.320835 0.666826 0.478329 Mg\n0.654399 0.333931 0.520121 Mg\n0.980886 0.982464 0.295911 Mg\n0.998765 0.018276 0.702553 Mg\n0.725433 0.338965 0.078355 Sn\n0.386847 0.661751 0.920095 Sn\n0.820852 0.669334 0.411984 N\n0.151875 0.331411 0.586473 N\n0.468213 0.967361 0.779465 N\n0.501256 0.033363 0.218999 N\n",
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{
"id": "jvasp-106415",
"created_at": "2022-09-04T14:36:56.483714Z",
"updated_at": "2022-09-04T14:36:56.483734Z",
"structure_string": "K3 Nd1 Cl6\n1.0\n6.872496 -0.000000 3.967838\n2.290832 6.479452 3.967838\n-0.000000 -0.000000 7.935675\nK Nd Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 K\n0.000000 0.000000 0.000000 Nd\n0.758654 0.241346 0.241347 Cl\n0.241346 0.241346 0.758654 Cl\n0.241346 0.758653 0.758654 Cl\n0.241346 0.758653 0.241347 Cl\n0.758654 0.241346 0.758654 Cl\n0.758654 0.758653 0.241347 Cl\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.02829849597674953,
"volume": 353.37567085601125,
"volume_molar": 21.280780310543292,
"formula_full": "K3 Nd1 Cl6",
"formula_reduced": "K3NdCl6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-99592",
"created_at": "2022-09-04T14:36:45.221817Z",
"updated_at": "2022-09-04T14:36:45.221841Z",
"structure_string": "K2 Hg1 As1 Br6\n1.0\n6.778895 -0.000000 3.913797\n2.259632 6.391204 3.913797\n-0.000000 -0.000000 7.827594\nK Hg As Br\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 Hg\n0.000000 0.000000 0.000000 As\n0.759750 0.240250 0.240250 Br\n0.240250 0.240250 0.759750 Br\n0.240250 0.759749 0.759750 Br\n0.240250 0.759749 0.240251 Br\n0.759750 0.240250 0.759750 Br\n0.759750 0.759749 0.240251 Br\n",
"nsites": 10,
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"elements": [
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"Hg",
"As",
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"chemical_system": "As-Br-Hg-K",
"density": 4.0793703852617424,
"density_atomic": 0.029486968191496276,
"volume": 339.1328649000914,
"volume_molar": 20.42305848770414,
"formula_full": "K2 Hg1 As1 Br6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-102215",
"created_at": "2022-09-04T14:36:50.141669Z",
"updated_at": "2022-09-04T14:36:50.141701Z",
"structure_string": "Er1 Sc1 B2 O6\n1.0\n4.441184 -0.014204 3.998676\n1.771669 4.072530 3.998676\n-0.021745 -0.014204 5.976040\nEr Sc B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Er\n0.499999 0.500001 0.500001 Sc\n0.245857 0.245858 0.245858 B\n0.754141 0.754144 0.754144 B\n0.522617 0.955751 0.262732 O\n0.262729 0.522619 0.955751 O\n0.955748 0.262732 0.522619 O\n0.737269 0.477383 0.044251 O\n0.044249 0.737270 0.477383 O\n0.477380 0.044251 0.737270 O\n",
"nsites": 10,
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"elements": [
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"density": 5.036557842206031,
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"volume": 108.74512260186242,
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"formula_full": "Er1 Sc1 B2 O6",
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{
"id": "jvasp-104900",
"created_at": "2022-09-04T14:36:45.219242Z",
"updated_at": "2022-09-04T14:36:45.219258Z",
"structure_string": "Rb6 Bi4\n1.0\n6.862785 0.004474 1.316113\n-0.503659 6.844280 1.316113\n-0.059378 -0.063950 9.735205\nRb Bi\n6 4\ndirect\n0.657426 0.757575 0.514414 Rb\n0.342574 0.242425 0.485586 Rb\n0.242425 0.342574 0.985586 Rb\n0.757575 0.657425 0.014413 Rb\n0.842275 0.157725 0.750000 Rb\n0.157725 0.842274 0.250000 Rb\n0.318122 0.884491 0.843923 Bi\n0.681879 0.115509 0.156077 Bi\n0.115509 0.681878 0.656077 Bi\n0.884491 0.318121 0.343923 Bi\n",
"nsites": 10,
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"elements": [
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"formula_full": "Rb6 Bi4",
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},
{
"id": "jvasp-9438",
"created_at": "2022-09-04T14:36:50.125456Z",
"updated_at": "2022-09-04T14:36:50.125490Z",
"structure_string": "Mg2 Ti2 O6\n1.0\n4.509343 -0.002424 3.155423\n1.641928 4.199791 3.155423\n-0.003552 -0.002424 5.503712\nMg Ti O\n2 2 6\ndirect\n0.354618 0.354619 0.354618 Mg\n0.645381 0.645383 0.645380 Mg\n0.143758 0.143758 0.143758 Ti\n0.856242 0.856243 0.856240 Ti\n0.048795 0.772856 0.437609 O\n0.772855 0.437610 0.048794 O\n0.437609 0.048796 0.772855 O\n0.951205 0.227146 0.562389 O\n0.562390 0.951206 0.227143 O\n0.227145 0.562391 0.951204 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.8256082458016687,
"density_atomic": 0.09585717322928601,
"volume": 104.32187454641974,
"volume_molar": 6.282410128656007,
"formula_full": "Mg2 Ti2 O6",
"formula_reduced": "MgTiO3",
"formula_anonymous": "ABC3",
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},
{
"id": "jvasp-104999",
"created_at": "2022-09-04T14:36:45.586462Z",
"updated_at": "2022-09-04T14:36:45.586491Z",
"structure_string": "Na2 Tl1 Cu1 Cl6\n1.0\n6.219650 -0.000000 3.590916\n2.073217 5.863942 3.590916\n-0.000000 -0.000000 7.181833\nNa Tl Cu Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cu\n0.737273 0.262727 0.262727 Cl\n0.262727 0.262727 0.737273 Cl\n0.262727 0.737273 0.737273 Cl\n0.262727 0.737273 0.262727 Cl\n0.737273 0.262727 0.737273 Cl\n0.737274 0.737273 0.262727 Cl\n",
"nsites": 10,
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],
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"formula_full": "Na2 Tl1 Cu1 Cl6",
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{
"id": "jvasp-104792",
"created_at": "2022-09-04T14:36:50.118111Z",
"updated_at": "2022-09-04T14:36:50.118136Z",
"structure_string": "Li2 Mn2 F6\n1.0\n5.084889 -0.002227 0.000000\n-4.196862 2.870966 0.000000\n-0.000000 -0.000000 7.602907\nLi Mn F\n2 2 6\ndirect\n0.742208 0.257792 0.250000 Li\n0.257794 0.742208 0.750000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.894103 0.105896 0.750000 F\n0.638349 0.361651 0.577406 F\n0.638349 0.361651 0.922594 F\n0.361652 0.638350 0.422594 F\n0.361652 0.638350 0.077406 F\n0.105899 0.894104 0.250000 F\n",
"nsites": 10,
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"volume": 110.92030815610036,
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"formula_full": "Li2 Mn2 F6",
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"formula_anonymous": "ABC3",
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"spacegroup": 63
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{
"id": "jvasp-103575",
"created_at": "2022-09-04T14:36:44.294905Z",
"updated_at": "2022-09-04T14:36:44.294925Z",
"structure_string": "K1 Rb2 Au1 Cl6\n1.0\n6.589548 -0.000000 3.804477\n2.196516 6.212685 3.804477\n-0.000000 -0.000000 7.608954\nK Rb Au Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750001 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Au\n0.767695 0.232306 0.232306 Cl\n0.232306 0.232306 0.767694 Cl\n0.232306 0.767695 0.767694 Cl\n0.232306 0.767695 0.232305 Cl\n0.767695 0.232306 0.767694 Cl\n0.767695 0.767695 0.232306 Cl\n",
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"formula_full": "K1 Rb2 Au1 Cl6",
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{
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"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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{
"id": "jvasp-103162",
"created_at": "2022-09-04T14:36:44.316672Z",
"updated_at": "2022-09-04T14:36:44.316693Z",
"structure_string": "K2 Rb1 Er1 Cl6\n1.0\n6.875513 0.000000 3.969579\n2.291838 6.482295 3.969579\n-0.000000 0.000000 7.939159\nK Rb Er Cl\n2 1 1 6\ndirect\n0.750000 0.750001 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Er\n0.769338 0.230662 0.230662 Cl\n0.230661 0.230662 0.769339 Cl\n0.230661 0.769339 0.769339 Cl\n0.230661 0.769339 0.230661 Cl\n0.769338 0.230662 0.769339 Cl\n0.769338 0.769339 0.230661 Cl\n",
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}
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}