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{
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{
"id": "jvasp-92194",
"created_at": "2022-09-04T14:35:44.174341Z",
"updated_at": "2022-09-04T14:35:44.174369Z",
"structure_string": "Mg6 Zn1 Fe1\n1.0\n6.082481 -0.039688 0.000000\n-3.075612 5.327116 0.000000\n0.000000 0.000000 4.771826\nMg Zn Fe\n6 1 1\ndirect\n0.667619 0.335336 0.250000 Mg\n0.667619 0.832283 0.250000 Mg\n0.322435 0.153441 0.750001 Mg\n0.322436 0.668996 0.750001 Mg\n0.840894 0.170447 0.750001 Mg\n0.848319 0.674160 0.750001 Mg\n0.166859 0.333430 0.250000 Zn\n0.163820 0.831910 0.250000 Fe\n",
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{
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"created_at": "2022-09-04T14:35:42.679168Z",
"updated_at": "2022-09-04T14:35:42.679196Z",
"structure_string": "Ba1 Zn1 Bi1\n1.0\n0.000000 3.947518 3.947518\n3.947518 0.000000 3.947518\n3.947518 3.947518 0.000000\nBa Zn Bi\n1 1 1\ndirect\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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{
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"structure_string": "Te4 F16\n1.0\n5.297738 0.000000 0.000000\n0.000000 6.059494 0.000000\n0.000000 0.000000 9.534491\nTe F\n4 16\ndirect\n0.153569 0.996074 0.619220 Te\n0.346431 0.003926 0.119220 Te\n0.653569 0.503925 0.380780 Te\n0.846432 0.496074 0.880780 Te\n0.789583 0.781096 0.447771 F\n0.588676 0.202047 0.250476 F\n0.289582 0.718903 0.552228 F\n0.945603 0.358536 0.462937 F\n0.866680 0.547703 0.224420 F\n0.088676 0.297953 0.749524 F\n0.445603 0.141464 0.537063 F\n0.366680 0.952296 0.775579 F\n0.911324 0.797953 0.750476 F\n0.133320 0.047703 0.275579 F\n0.411324 0.702046 0.249524 F\n0.554397 0.641463 0.962937 F\n0.054397 0.858536 0.037063 F\n0.710418 0.218903 0.947771 F\n0.633321 0.452296 0.724420 F\n0.210418 0.281096 0.052228 F\n",
"nsites": 20,
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"elements": [
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"volume": 306.0725271199771,
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"formula_full": "Te4 F16",
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"spacegroup": 19
},
{
"id": "jvasp-1738",
"created_at": "2022-09-04T14:35:45.229215Z",
"updated_at": "2022-09-04T14:35:45.229235Z",
"structure_string": "Rb2 Se1\n1.0\n4.900764 0.000000 2.829457\n1.633588 4.620485 2.829457\n0.000000 0.000000 5.658915\nRb Se\n2 1\ndirect\n0.750000 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Se\n",
"nsites": 3,
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"elements": [
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"density": 3.2383455031908452,
"density_atomic": 0.023411903758770895,
"volume": 128.13994243744906,
"volume_molar": 25.722559011220525,
"formula_full": "Rb2 Se1",
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"formula_anonymous": "AB2",
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"spacegroup": 225
},
{
"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",
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"spacegroup": 63
},
{
"id": "jvasp-3591",
"created_at": "2022-09-04T14:35:48.197384Z",
"updated_at": "2022-09-04T14:35:48.197403Z",
"structure_string": "K2 Se1 Br6\n1.0\n6.375424 0.000000 3.680853\n2.125141 6.010807 3.680853\n0.000000 0.000000 7.361705\nK Se Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.749999 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Se\n0.750518 0.249481 0.249481 Br\n0.750518 0.750519 0.249481 Br\n0.249481 0.249481 0.750519 Br\n0.750518 0.249481 0.750519 Br\n0.249481 0.750519 0.249481 Br\n0.249481 0.750519 0.750519 Br\n",
"nsites": 9,
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"Br"
],
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"density": 3.7469873758078993,
"density_atomic": 0.03190231821354675,
"volume": 282.11116006542466,
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"formula_full": "K2 Se1 Br6",
"formula_reduced": "K2SeBr6",
"formula_anonymous": "AB2C6",
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"spacegroup": 225
},
{
"id": "jvasp-85326",
"created_at": "2022-09-04T14:35:50.766160Z",
"updated_at": "2022-09-04T14:35:50.766187Z",
"structure_string": "Eu1 Cd1\n1.0\n3.765430 -0.000000 0.000000\n-0.000000 3.765430 -0.000000\n0.000000 -0.000000 3.765430\nEu Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Cd\n",
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"elements": [
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"Cd"
],
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"density": 8.222913977232059,
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"volume": 53.388010253775,
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"formula_full": "Eu1 Cd1",
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"spacegroup": 221
},
{
"id": "jvasp-69029",
"created_at": "2022-09-04T14:36:17.633283Z",
"updated_at": "2022-09-04T14:36:17.633307Z",
"structure_string": "Ba2 Tl1 Sb1\n1.0\n0.000000 4.231520 4.231520\n4.231520 0.000000 4.231520\n4.231520 4.231520 -0.000000\nBa Tl Sb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
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"elements": [
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"Sb"
],
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"density": 6.583515773465363,
"density_atomic": 0.026396163030153297,
"volume": 151.5371758929756,
"volume_molar": 22.814455090009446,
"formula_full": "Ba2 Tl1 Sb1",
"formula_reduced": "Ba2TlSb",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-92187",
"created_at": "2022-09-04T14:35:44.914189Z",
"updated_at": "2022-09-04T14:35:44.914225Z",
"structure_string": "Ca1 Ce1 Mg6\n1.0\n6.808832 -0.001815 0.000000\n-3.405988 5.895715 0.000000\n0.000000 0.000000 5.236010\nCa Ce Mg\n1 1 6\ndirect\n0.083123 0.416876 0.250000 Ca\n0.416859 0.083142 0.750000 Ce\n0.078951 0.914738 0.250000 Mg\n0.585261 0.421048 0.250000 Mg\n0.585674 0.914326 0.250000 Mg\n0.432685 0.591087 0.750000 Mg\n0.908912 0.067315 0.750000 Mg\n0.908530 0.591469 0.750000 Mg\n",
"nsites": 8,
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"density": 2.576060073449508,
"density_atomic": 0.038066881883272334,
"volume": 210.15643005726264,
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"formula_full": "Ca1 Ce1 Mg6",
"formula_reduced": "CaCeMg6",
"formula_anonymous": "ABC6",
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"spacegroup": 187
},
{
"id": "jvasp-3774",
"created_at": "2022-09-04T14:35:54.951306Z",
"updated_at": "2022-09-04T14:35:54.951339Z",
"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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"formula_anonymous": "AB2C4",
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},
{
"id": "jvasp-63576",
"created_at": "2022-09-04T14:35:59.092820Z",
"updated_at": "2022-09-04T14:35:59.092847Z",
"structure_string": "Na18 As6\n1.0\n4.386619 -7.597847 0.000000\n4.386619 7.597847 0.000000\n-0.000000 -0.000000 8.988453\nNa As\n18 6\ndirect\n0.698551 0.698551 0.414084 Na\n0.000000 0.000000 0.202841 Na\n0.000000 0.000000 0.702841 Na\n0.333333 0.666667 0.767690 Na\n0.666667 0.333333 0.267690 Na\n0.333333 0.666667 0.267690 Na\n0.666667 0.333333 0.767690 Na\n-0.000000 0.638960 0.575581 Na\n0.361040 0.361040 0.575581 Na\n0.638960 -0.000000 0.575581 Na\n-0.000000 0.361040 0.075581 Na\n0.638960 0.638960 0.075581 Na\n0.698551 -0.000000 0.914084 Na\n-0.000000 0.698551 0.914084 Na\n0.301449 0.301449 0.914084 Na\n0.301449 -0.000000 0.414084 Na\n-0.000000 0.301449 0.414084 Na\n0.361040 -0.000000 0.075581 Na\n-0.000000 0.669251 0.244895 As\n0.669251 0.669251 0.744894 As\n-0.000000 0.330749 0.744894 As\n0.330749 -0.000000 0.744894 As\n0.330749 0.330749 0.244895 As\n0.669251 -0.000000 0.244895 As\n",
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{
"id": "jvasp-103637",
"created_at": "2022-09-04T14:36:49.702224Z",
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"structure_string": "Tm1 Ga1 Cu2\n1.0\n3.891424 -0.000000 2.246715\n1.297141 3.668870 2.246715\n-0.000000 -0.000000 4.493430\nTm Ga Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.499999 0.500000 0.499999 Ga\n0.749999 0.750000 0.749999 Cu\n0.250000 0.250000 0.250000 Cu\n",
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}