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{
"id": "jvasp-17552",
"created_at": "2022-09-04T14:38:31.252250Z",
"updated_at": "2022-09-04T14:38:31.252272Z",
"structure_string": "Ce3 Ga1\n1.0\n4.623217 0.000000 0.000000\n0.000000 4.623217 0.000000\n0.000000 -0.000000 4.623217\nCe Ga\n3 1\ndirect\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ga\n",
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{
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"structure_string": "Ce3 Ga1\n1.0\n4.623200 -0.000000 -0.000000\n0.000000 4.623200 -0.000000\n0.000000 0.000000 4.623200\nCe Ga\n3 1\ndirect\n0.000000 0.500000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ga\n",
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{
"id": "jvasp-18745",
"created_at": "2022-09-04T14:35:51.765220Z",
"updated_at": "2022-09-04T14:35:51.765244Z",
"structure_string": "Sm1 Mg3\n1.0\n4.494111 0.000000 2.594676\n1.498037 4.237089 2.594676\n0.000000 0.000000 5.189353\nSm Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750001 Mg\n",
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"volume": 98.81539144760299,
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"formula_full": "Sm1 Mg3",
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"spacegroup": 225
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{
"id": "jvasp-110903",
"created_at": "2022-09-04T14:38:38.210338Z",
"updated_at": "2022-09-04T14:38:38.210367Z",
"structure_string": "Er3 Mg3 Tl3\n1.0\n7.469553 -0.000000 0.000000\n-3.734776 6.468822 0.000000\n-0.000000 -0.000000 4.601357\nEr Mg Tl\n3 3 3\ndirect\n0.569779 0.000000 -0.000000 Er\n-0.000000 0.569779 -0.000000 Er\n0.430221 0.430221 -0.000000 Er\n0.243620 0.000000 0.500000 Mg\n-0.000000 0.243620 0.500000 Mg\n0.756379 0.756380 0.500000 Mg\n0.333333 0.666666 0.500000 Tl\n0.666666 0.333333 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 9,
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"elements": [
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"Mg",
"Tl"
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"density_atomic": 0.04047965157041399,
"volume": 222.33392953851344,
"volume_molar": 14.87695799338722,
"formula_full": "Er3 Mg3 Tl3",
"formula_reduced": "ErMgTl",
"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "jvasp-34878",
"created_at": "2022-09-04T14:38:29.938963Z",
"updated_at": "2022-09-04T14:38:29.938982Z",
"structure_string": "K2 Zr7 Cl18\n1.0\n8.388555 0.018158 5.825362\n3.056514 7.811908 5.825362\n0.026541 0.018159 10.212835\nK Zr Cl\n2 7 18\ndirect\n0.222510 0.222510 0.222510 K\n0.777489 0.777490 0.777490 K\n0.097910 0.216651 0.834367 Zr\n0.216650 0.834367 0.097910 Zr\n0.902089 0.783350 0.165634 Zr\n0.165633 0.902090 0.783350 Zr\n0.783349 0.165634 0.902090 Zr\n0.499999 0.500000 0.500000 Zr\n0.834366 0.097910 0.216650 Zr\n0.713231 0.859775 0.433985 Cl\n0.859773 0.433985 0.713232 Cl\n0.433984 0.713232 0.859775 Cl\n0.939519 0.073262 0.645987 Cl\n0.510872 0.364379 0.791419 Cl\n0.060480 0.926739 0.354013 Cl\n0.926738 0.354013 0.060480 Cl\n0.354012 0.060481 0.926739 Cl\n0.566013 0.286768 0.140226 Cl\n0.140225 0.566014 0.286768 Cl\n0.286768 0.140226 0.566014 Cl\n0.208581 0.489127 0.635621 Cl\n0.635620 0.208582 0.489127 Cl\n0.489126 0.635621 0.208581 Cl\n0.791418 0.510873 0.364379 Cl\n0.364377 0.791419 0.510873 Cl\n0.645986 0.939520 0.073262 Cl\n0.073261 0.645987 0.939520 Cl\n",
"nsites": 27,
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"elements": [
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"Zr",
"Cl"
],
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"volume": 666.917557515141,
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"formula_full": "K2 Zr7 Cl18",
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{
"id": "jvasp-42031",
"created_at": "2022-09-04T14:37:39.311785Z",
"updated_at": "2022-09-04T14:37:39.311813Z",
"structure_string": "Pr1 Bi1 Au2\n1.0\n-0.000000 3.669181 3.669181\n3.669181 -0.000000 3.669181\n3.669181 3.669181 -0.000000\nPr Bi Au\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Pr\n0.249999 0.249999 0.249999 Bi\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
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"elements": [
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],
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"formula_full": "Pr1 Bi1 Au2",
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{
"id": "jvasp-69044",
"created_at": "2022-09-04T14:35:47.341499Z",
"updated_at": "2022-09-04T14:35:47.341528Z",
"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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"density": 5.739877804797286,
"density_atomic": 0.04048888793360318,
"volume": 148.18880700895676,
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"formula_full": "Ba1 Sc4 Pt1",
"formula_reduced": "BaSc4Pt",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-123908",
"created_at": "2022-09-04T14:38:55.058097Z",
"updated_at": "2022-09-04T14:38:55.058124Z",
"structure_string": "Mg1 Br1\n1.0\n1.845609 -3.196693 0.000000\n1.845609 3.196693 0.000000\n0.000000 0.000000 4.186157\nMg Br\n1 1\ndirect\n0.333334 0.666667 0.250000 Mg\n0.666667 0.333334 0.750000 Br\n",
"nsites": 2,
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"elements": [
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"Br"
],
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"density": 3.503226266709874,
"density_atomic": 0.040489634675597706,
"volume": 49.39535799776826,
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"formula_full": "Mg1 Br1",
"formula_reduced": "MgBr",
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"energy_above_hull": null,
"spacegroup": 187
},
{
"id": "jvasp-8031",
"created_at": "2022-09-04T14:36:38.233334Z",
"updated_at": "2022-09-04T14:36:38.233358Z",
"structure_string": "Cd2 Si2 As4\n1.0\n5.389784 0.000000 -2.563554\n-1.219308 5.250054 -2.563554\n0.010401 0.013093 6.969563\nCd Si As\n2 2 4\ndirect\n0.249999 0.749999 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.749999 0.250000 0.500000 Si\n0.499999 0.500000 0.000000 Si\n0.124999 0.586902 0.750000 As\n0.836902 0.874999 0.250000 As\n0.413096 0.375000 0.250000 As\n0.624999 0.163096 0.750000 As\n",
"nsites": 8,
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"formula_full": "Cd2 Si2 As4",
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},
{
"id": "jvasp-59041",
"created_at": "2022-09-04T14:38:36.014975Z",
"updated_at": "2022-09-04T14:38:36.014987Z",
"structure_string": "Na8 Mn8 Se12\n1.0\n6.817322 0.014772 2.446672\n3.361555 9.779207 1.144312\n0.060287 -0.145229 10.402773\nNa Mn Se\n8 8 12\ndirect\n0.356929 0.191133 0.021843 Na\n0.143070 0.978158 0.808866 Na\n0.643070 0.808867 0.978157 Na\n0.856929 0.021842 0.191133 Na\n0.250000 0.280349 0.719651 Na\n0.749999 0.719651 0.280349 Na\n0.250000 0.569458 0.430542 Na\n0.750000 0.430542 0.569458 Na\n0.203089 0.634161 0.786428 Mn\n0.296911 0.213571 0.365839 Mn\n0.703089 0.786429 0.634160 Mn\n0.796910 0.365839 0.213571 Mn\n0.758040 0.082224 0.554881 Mn\n0.258040 0.554882 0.082225 Mn\n0.241959 0.917775 0.445118 Mn\n0.741960 0.445118 0.917775 Mn\n0.566425 0.279676 0.429950 Se\n0.450566 0.996240 0.224757 Se\n0.049433 0.775243 0.003760 Se\n0.549434 0.003759 0.775243 Se\n0.950567 0.224757 0.996240 Se\n0.448764 0.413697 0.852378 Se\n0.051236 0.147622 0.586303 Se\n0.551236 0.586303 0.147622 Se\n0.948763 0.852378 0.413697 Se\n0.433575 0.720324 0.570050 Se\n0.066424 0.429950 0.279676 Se\n0.933575 0.570050 0.720324 Se\n",
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"volume": 691.512592461684,
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"formula_full": "Na8 Mn8 Se12",
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{
"id": "jvasp-12464",
"created_at": "2022-09-04T14:37:27.571168Z",
"updated_at": "2022-09-04T14:37:27.571192Z",
"structure_string": "Zn4 Cl8\n1.0\n6.119620 0.000000 0.000000\n0.000000 6.421573 0.000000\n0.000000 0.000000 7.541139\nZn Cl\n4 8\ndirect\n0.373779 0.585091 0.375459 Zn\n0.873779 0.414909 0.624541 Zn\n0.873779 0.914908 0.875459 Zn\n0.373779 0.085091 0.124541 Zn\n0.001155 0.579219 0.875052 Cl\n0.501155 0.420780 0.124948 Cl\n0.501155 0.920780 0.375052 Cl\n0.001155 0.079219 0.624948 Cl\n-0.002034 0.076881 0.127519 Cl\n0.497966 0.923118 0.872482 Cl\n0.497966 0.423118 0.627519 Cl\n-0.002034 0.576881 0.372481 Cl\n",
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"formula_full": "Zn4 Cl8",
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"spacegroup": 33
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{
"id": "jvasp-40889",
"created_at": "2022-09-04T14:37:43.396570Z",
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"structure_string": "Pm2 Ag1 Ge1\n1.0\n0.000000 3.669012 3.669012\n3.669012 0.000000 3.669012\n3.669012 3.669012 0.000000\nPm Ag Ge\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Pm\n0.499999 0.499999 0.499999 Pm\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ge\n",
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}
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}