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{
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{
"id": "jvasp-64061",
"created_at": "2022-09-04T14:35:59.801189Z",
"updated_at": "2022-09-04T14:35:59.801211Z",
"structure_string": "Ba4 Mn1 Fe1\n1.0\n0.000000 4.897057 4.897057\n4.897057 0.000000 4.897057\n4.897057 4.897057 0.000000\nBa Mn Fe\n4 1 1\ndirect\n0.124591 0.625137 0.625137 Ba\n0.625137 0.625137 0.625137 Ba\n0.625137 0.124591 0.625137 Ba\n0.625137 0.625137 0.124591 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Fe\n",
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"formula_full": "Ba4 Mn1 Fe1",
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{
"id": "jvasp-64798",
"created_at": "2022-09-04T14:37:41.406045Z",
"updated_at": "2022-09-04T14:37:41.406063Z",
"structure_string": "Ba4 Mn1 Cu1\n1.0\n0.000000 4.901110 4.901110\n4.901110 0.000000 4.901110\n4.901110 4.901110 0.000000\nBa Mn Cu\n4 1 1\ndirect\n0.124723 0.625093 0.625093 Ba\n0.625093 0.625093 0.625093 Ba\n0.625093 0.124723 0.625093 Ba\n0.625093 0.625093 0.124723 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Cu\n",
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"elements": [
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"formula_full": "Ba4 Mn1 Cu1",
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{
"id": "jvasp-66604",
"created_at": "2022-09-04T14:36:20.736634Z",
"updated_at": "2022-09-04T14:36:20.736662Z",
"structure_string": "Ba4 Mn1 Cr1\n1.0\n-0.000000 4.862634 4.862634\n4.862634 -0.000000 4.862634\n4.862634 4.862634 -0.000000\nBa Mn Cr\n4 1 1\ndirect\n0.124814 0.625062 0.625062 Ba\n0.625062 0.625062 0.625062 Ba\n0.625062 0.124814 0.625062 Ba\n0.625062 0.625062 0.124814 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Cr\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Cr"
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"chemical_system": "Ba-Cr-Mn",
"density": 4.738801014119455,
"density_atomic": 0.026091948194384994,
"volume": 229.9559985057461,
"volume_molar": 23.080456526799214,
"formula_full": "Ba4 Mn1 Cr1",
"formula_reduced": "Ba4MnCr",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.790764753563218,
"spacegroup": 216
},
{
"id": "jvasp-64082",
"created_at": "2022-09-04T14:36:13.667558Z",
"updated_at": "2022-09-04T14:36:13.667592Z",
"structure_string": "Ba4 Mn1 Co1\n1.0\n0.000000 4.864458 4.864458\n4.864458 0.000000 4.864458\n4.864458 4.864458 0.000000\nBa Mn Co\n4 1 1\ndirect\n0.124962 0.625013 0.625013 Ba\n0.625013 0.625013 0.625013 Ba\n0.625013 0.124962 0.625013 Ba\n0.625013 0.625013 0.124962 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Co\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"Co"
],
"chemical_system": "Ba-Co-Mn",
"density": 4.783509606152833,
"density_atomic": 0.026062608520453327,
"volume": 230.2148687569527,
"volume_molar": 23.106439078321593,
"formula_full": "Ba4 Mn1 Co1",
"formula_reduced": "Ba4MnCo",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64384",
"created_at": "2022-09-04T14:38:12.005778Z",
"updated_at": "2022-09-04T14:38:12.005803Z",
"structure_string": "Ba4 Mn1 Cl1\n1.0\n0.000000 5.011865 5.011865\n5.011865 -0.000000 5.011865\n5.011865 5.011865 -0.000000\nBa Mn Cl\n4 1 1\ndirect\n0.123466 0.625511 0.625511 Ba\n0.625511 0.625511 0.625511 Ba\n0.625511 0.123466 0.625511 Ba\n0.625511 0.625511 0.123466 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"Cl"
],
"chemical_system": "Ba-Cl-Mn",
"density": 4.218875518071425,
"density_atomic": 0.023829951686913067,
"volume": 251.7839766874173,
"volume_molar": 25.271309145403087,
"formula_full": "Ba4 Mn1 Cl1",
"formula_reduced": "Ba4MnCl",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64583",
"created_at": "2022-09-04T14:35:43.742935Z",
"updated_at": "2022-09-04T14:35:43.742966Z",
"structure_string": "Ba4 Mn1 Cd1\n1.0\n-0.000000 4.975819 4.975819\n4.975819 0.000000 4.975819\n4.975819 4.975819 0.000000\nBa Mn Cd\n4 1 1\ndirect\n0.124302 0.625233 0.625233 Ba\n0.625233 0.625233 0.625233 Ba\n0.625233 0.124302 0.625233 Ba\n0.625233 0.625233 0.124302 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 6,
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"elements": [
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"Cd"
],
"chemical_system": "Ba-Cd-Mn",
"density": 4.829884596226706,
"density_atomic": 0.024351601736993668,
"volume": 246.3903633445646,
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"formula_full": "Ba4 Mn1 Cd1",
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"spacegroup": 216
},
{
"id": "jvasp-64088",
"created_at": "2022-09-04T14:36:18.935422Z",
"updated_at": "2022-09-04T14:36:18.935432Z",
"structure_string": "Ba4 Mn1 Bi1\n1.0\n-0.000000 4.918430 4.918430\n4.918430 -0.000000 4.918430\n4.918430 4.918430 -0.000000\nBa Mn Bi\n4 1 1\ndirect\n0.125582 0.624806 0.624806 Ba\n0.624806 0.624806 0.624806 Ba\n0.624806 0.125582 0.624806 Ba\n0.624806 0.624806 0.125582 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Bi\n",
"nsites": 6,
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"elements": [
"Ba",
"Mn",
"Bi"
],
"chemical_system": "Ba-Bi-Mn",
"density": 5.674807188776993,
"density_atomic": 0.02521400126515924,
"volume": 237.96302446810822,
"volume_molar": 23.884113817037868,
"formula_full": "Ba4 Mn1 Bi1",
"formula_reduced": "Ba4MnBi",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-64726",
"created_at": "2022-09-04T14:35:54.214745Z",
"updated_at": "2022-09-04T14:35:54.214770Z",
"structure_string": "Ba4 Mg1 Zr1\n1.0\n-0.000000 5.051452 5.051452\n5.051452 0.000000 5.051452\n5.051452 5.051452 -0.000000\nBa Mg Zr\n4 1 1\ndirect\n0.123922 0.625359 0.625359 Ba\n0.625359 0.625359 0.625359 Ba\n0.625359 0.123922 0.625359 Ba\n0.625359 0.625359 0.123922 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Zr\n",
"nsites": 6,
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"elements": [
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"Zr"
],
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"density": 4.2823838365504185,
"density_atomic": 0.0232740821533407,
"volume": 257.79749166773377,
"volume_molar": 25.874879706633664,
"formula_full": "Ba4 Mg1 Zr1",
"formula_reduced": "Ba4MgZr",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.584852905,
"spacegroup": 216
},
{
"id": "jvasp-66076",
"created_at": "2022-09-04T14:36:07.066205Z",
"updated_at": "2022-09-04T14:36:07.066233Z",
"structure_string": "Ba4 Mg1 W1\n1.0\n0.000000 4.863308 4.863308\n4.863308 -0.000000 4.863308\n4.863308 4.863308 -0.000000\nBa Mg W\n4 1 1\ndirect\n0.121765 0.626079 0.626079 Ba\n0.626079 0.626079 0.626079 Ba\n0.626079 0.121765 0.626079 Ba\n0.626079 0.626079 0.121765 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 W\n",
"nsites": 6,
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"elements": [
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"Mg",
"W"
],
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"density": 5.4673826100762,
"density_atomic": 0.026081101542696408,
"volume": 230.0516329871122,
"volume_molar": 23.090055265270813,
"formula_full": "Ba4 Mg1 W1",
"formula_reduced": "Ba4MgW",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.338412155,
"spacegroup": 216
},
{
"id": "jvasp-64376",
"created_at": "2022-09-04T14:35:43.572786Z",
"updated_at": "2022-09-04T14:35:43.572814Z",
"structure_string": "Ba4 Mg1 V1\n1.0\n0.000000 5.016863 5.016863\n5.016863 0.000000 5.016863\n5.016863 5.016863 -0.000000\nBa Mg V\n4 1 1\ndirect\n0.123244 0.625585 0.625585 Ba\n0.625585 0.625585 0.625585 Ba\n0.625585 0.123244 0.625585 Ba\n0.625585 0.625585 0.123244 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 V\n",
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"elements": [
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"V"
],
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"density": 4.10669754983412,
"density_atomic": 0.023758801557649232,
"volume": 252.53799041342126,
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"formula_full": "Ba4 Mg1 V1",
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"formula_anonymous": "ABC4",
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},
{
"id": "jvasp-64352",
"created_at": "2022-09-04T14:36:11.057759Z",
"updated_at": "2022-09-04T14:36:11.057785Z",
"structure_string": "Ba4 Mg1 Tl1\n1.0\n0.000000 5.141281 5.141281\n5.141281 -0.000000 5.141281\n5.141281 5.141281 0.000000\nBa Mg Tl\n4 1 1\ndirect\n0.123237 0.625587 0.625587 Ba\n0.625587 0.625587 0.625587 Ba\n0.625587 0.123237 0.625587 Ba\n0.625587 0.625587 0.123237 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.0220753313601823,
"volume": 271.7965996570414,
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"formula_full": "Ba4 Mg1 Tl1",
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"formula_anonymous": "ABC4",
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},
{
"id": "jvasp-64212",
"created_at": "2022-09-04T14:36:08.344669Z",
"updated_at": "2022-09-04T14:36:08.344695Z",
"structure_string": "Ba4 Mg1 Ti1\n1.0\n0.000000 5.065537 5.065537\n5.065537 -0.000000 5.065537\n5.065537 5.065537 0.000000\nBa Mg Ti\n4 1 1\ndirect\n0.123872 0.625376 0.625376 Ba\n0.625376 0.625376 0.625376 Ba\n0.625376 0.123872 0.625376 Ba\n0.625376 0.625376 0.123872 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Ti\n",
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],
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}