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{
"id": "jvasp-65633",
"created_at": "2022-09-04T14:35:41.078384Z",
"updated_at": "2022-09-04T14:35:41.078403Z",
"structure_string": "Ba2 Bi1 Cl1\n1.0\n0.000000 4.178392 4.178392\n4.178392 0.000000 4.178392\n4.178392 4.178392 -0.000000\nBa Bi Cl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Cl\n",
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{
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"structure_string": "Mg7 Ga1\n1.0\n6.271087 0.000000 0.000000\n-3.135543 5.430920 0.000000\n-0.000000 0.000000 5.116690\nMg Ga\n7 1\ndirect\n0.165604 0.832801 0.250000 Mg\n0.667199 0.334397 0.250000 Mg\n0.667199 0.832801 0.250000 Mg\n0.331428 0.168572 0.750000 Mg\n0.331428 0.662857 0.750000 Mg\n0.837143 0.168572 0.750000 Mg\n0.833334 0.666667 0.750000 Mg\n0.166667 0.333333 0.250000 Ga\n",
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{
"id": "jvasp-66606",
"created_at": "2022-09-04T14:35:40.719381Z",
"updated_at": "2022-09-04T14:35:40.719402Z",
"structure_string": "Ba1 Ga1 Br1\n1.0\n-0.000000 3.929240 3.929240\n3.929240 0.000000 3.929240\n3.929240 3.929240 -0.000000\nBa Ga Br\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Br\n",
"nsites": 3,
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"elements": [
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"density_atomic": 0.02472666752786267,
"volume": 121.32649887493007,
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"spacegroup": 216
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{
"id": "jvasp-94825",
"created_at": "2022-09-04T14:35:42.294901Z",
"updated_at": "2022-09-04T14:35:42.294918Z",
"structure_string": "Ca1 Rh1 F6\n1.0\n4.662173 0.038934 3.383584\n1.746345 4.322922 3.383583\n0.057202 0.038935 5.760315\nCa Rh F\n1 1 6\ndirect\n0.500000 0.499999 0.499999 Ca\n0.000000 0.000000 0.000000 Rh\n0.384118 0.066403 0.779716 F\n0.066405 0.779716 0.384117 F\n0.220284 0.615880 0.933595 F\n0.933596 0.220282 0.615881 F\n0.615883 0.933595 0.220282 F\n0.779717 0.384117 0.066403 F\n",
"nsites": 8,
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"elements": [
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"density": 3.727107288668332,
"density_atomic": 0.06987530811722693,
"volume": 114.48965615405557,
"volume_molar": 8.618410311546537,
"formula_full": "Ca1 Rh1 F6",
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"formula_anonymous": "ABC6",
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"spacegroup": 148
},
{
"id": "jvasp-69272",
"created_at": "2022-09-04T14:35:41.598843Z",
"updated_at": "2022-09-04T14:35:41.598866Z",
"structure_string": "Ba2 Mg1 Sn1\n1.0\n0.000000 4.254230 4.254230\n4.254230 0.000000 4.254230\n4.254230 4.254230 0.000000\nBa Mg Sn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 4,
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"spacegroup": 225
},
{
"id": "jvasp-65131",
"created_at": "2022-09-04T14:35:41.890638Z",
"updated_at": "2022-09-04T14:35:41.890657Z",
"structure_string": "Be1 Zn1 Cd4\n1.0\n0.000000 4.016365 4.016365\n4.016365 -0.000000 4.016365\n4.016365 4.016365 -0.000000\nBe Zn Cd\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Zn\n0.124247 0.625252 0.625252 Cd\n0.625252 0.625252 0.625252 Cd\n0.625252 0.124247 0.625252 Cd\n0.625252 0.625252 0.124247 Cd\n",
"nsites": 6,
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"elements": [
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],
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{
"id": "jvasp-61470",
"created_at": "2022-09-04T14:35:41.776343Z",
"updated_at": "2022-09-04T14:35:41.776374Z",
"structure_string": "Al2 F6\n1.0\n4.437723 -2.433986 0.035187\n4.437733 2.434001 0.035208\n3.071131 0.000023 4.023355\nAl F\n2 6\ndirect\n0.999947 0.000010 0.000043 Al\n0.499946 0.500012 0.500041 Al\n0.848968 0.250028 0.651019 F\n0.249964 0.650993 0.849061 F\n0.650923 0.849031 0.250057 F\n0.150923 0.749994 0.349066 F\n0.749931 0.349029 0.151023 F\n0.348969 0.150993 0.750026 F\n",
"nsites": 8,
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"volume": 86.38953172588015,
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"formula_full": "Al2 F6",
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"spacegroup": 167
},
{
"id": "jvasp-3915",
"created_at": "2022-09-04T14:35:41.667613Z",
"updated_at": "2022-09-04T14:35:41.667637Z",
"structure_string": "Nd2 Br6\n1.0\n4.126670 -0.000000 0.000000\n-2.063335 6.342270 0.000000\n0.000000 0.000000 9.192225\nNd Br\n2 6\ndirect\n0.743326 0.486652 0.250000 Nd\n0.256675 0.513348 0.750000 Nd\n0.355531 0.711059 0.435219 Br\n0.644470 0.288941 0.564780 Br\n0.919976 0.839949 0.750000 Br\n0.080025 0.160051 0.250000 Br\n0.355531 0.711059 0.064780 Br\n0.644470 0.288941 0.935219 Br\n",
"nsites": 8,
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"elements": [
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"density": 5.300211205966704,
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"volume": 240.58309829600452,
"volume_molar": 18.110316030193193,
"formula_full": "Nd2 Br6",
"formula_reduced": "NdBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-64427",
"created_at": "2022-09-04T14:35:42.067231Z",
"updated_at": "2022-09-04T14:35:42.067256Z",
"structure_string": "Ba4 Mg1 Bi1\n1.0\n0.000000 5.111267 5.111267\n5.111267 -0.000000 5.111267\n5.111267 5.111267 0.000000\nBa Mg Bi\n4 1 1\ndirect\n0.129284 0.623572 0.623572 Ba\n0.623572 0.623572 0.623572 Ba\n0.623572 0.129284 0.623572 Ba\n0.623572 0.623572 0.129284 Ba\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Bi\n",
"nsites": 6,
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"volume": 267.0642154064285,
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"formula_full": "Ba4 Mg1 Bi1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-65530",
"created_at": "2022-09-04T14:35:42.318327Z",
"updated_at": "2022-09-04T14:35:42.318358Z",
"structure_string": "K1 Ba1 Cd2\n1.0\n4.202187 -0.000000 0.000000\n0.000000 4.202187 -0.000000\n-0.000000 -0.000000 8.555293\nK Ba Cd\n1 1 2\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.736642 Cd\n0.000000 0.000000 0.263358 Cd\n",
"nsites": 4,
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"spacegroup": 123
},
{
"id": "jvasp-92934",
"created_at": "2022-09-04T14:35:41.878199Z",
"updated_at": "2022-09-04T14:35:41.878225Z",
"structure_string": "Rb1 Mg6 Cd1\n1.0\n8.921472 1.561687 0.000000\n-3.108274 5.383687 0.000000\n0.000000 0.000000 4.973431\nRb Mg Cd\n1 6 1\ndirect\n0.080827 0.290414 0.250000 Rb\n0.639756 0.327000 0.250000 Mg\n0.639756 0.812757 0.250000 Mg\n0.399919 0.204174 0.750000 Mg\n0.399919 0.695747 0.750000 Mg\n0.731182 0.115592 0.750000 Mg\n0.763240 0.631621 0.750000 Mg\n0.345404 0.922702 0.250000 Cd\n",
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"density": 2.169974969736044,
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"volume": 263.0177296485733,
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"formula_full": "Rb1 Mg6 Cd1",
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"formula_anonymous": "ABC6",
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{
"id": "jvasp-92211",
"created_at": "2022-09-04T14:35:43.757335Z",
"updated_at": "2022-09-04T14:35:43.757357Z",
"structure_string": "Sr2 Cu2 Sn4\n1.0\n4.589911 -0.000000 0.000000\n0.000000 4.513996 -1.055190\n-0.000000 -0.034090 10.036970\nSr Cu Sn\n2 2 4\ndirect\n0.750000 0.392211 0.784422 Sr\n0.250000 0.607790 0.215578 Sr\n0.750000 0.175428 0.350854 Cu\n0.250000 0.824573 0.649146 Cu\n0.250000 0.249607 0.499214 Sn\n0.250000 0.956659 0.913317 Sn\n0.750000 0.750394 0.500786 Sn\n0.750000 0.043341 0.086683 Sn\n",
"nsites": 8,
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"formula_full": "Sr2 Cu2 Sn4",
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