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{
"id": "mp-1080252",
"created_at": "2022-09-04T14:44:10.481660Z",
"structure_string": "Ce2 Se4\n1.0\n0.000000 4.278086 4.278086\n4.278086 0.000000 4.278086\n4.278086 4.278086 0.000000\nCe Se\n2 4\ndirect\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Ce\n0.625000 0.625000 0.125000 Se\n0.625000 0.125000 0.625000 Se\n0.125000 0.625000 0.625000 Se\n0.625000 0.625000 0.625000 Se\n",
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{
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"spacegroup": 227
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{
"id": "mp-1211363",
"created_at": "2022-09-04T14:44:11.339156Z",
"structure_string": "La8 Ru2\n1.0\n-5.632317 -5.632317 0.000000\n-5.632317 0.000000 -5.632317\n0.000000 -5.632317 -5.632317\nLa Ru\n8 2\ndirect\n0.615232 0.615232 0.615232 La\n0.154303 0.615232 0.615232 La\n0.615232 0.154303 0.615232 La\n0.595697 0.134768 0.134768 La\n0.134768 0.134768 0.134768 La\n0.615232 0.615232 0.154303 La\n0.134768 0.595697 0.134768 La\n0.134768 0.134768 0.595697 La\n0.000000 0.000000 0.000000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"formula_full": "La8 Ru2",
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{
"id": "mp-1532",
"created_at": "2022-09-04T14:44:11.802909Z",
"structure_string": "Np2 Ni4\n1.0\n0.000000 3.460068 3.460068\n3.460068 0.000000 3.460068\n3.460068 3.460068 0.000000\nNp Ni\n2 4\ndirect\n0.250000 0.250000 0.250000 Np\n0.000000 0.000000 0.000000 Np\n0.625000 0.125000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.625000 Ni\n",
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"formula_full": "Np2 Ni4",
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"spacegroup": 227
},
{
"id": "mp-1001017",
"created_at": "2022-09-04T14:44:11.878991Z",
"structure_string": "Zn2 In4 Se8\n1.0\n0.000000 5.659190 5.659190\n5.659190 0.000000 5.659190\n5.659190 5.659190 0.000000\nZn In Se\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.125000 0.625000 0.625000 In\n0.625000 0.125000 0.625000 In\n0.625000 0.625000 0.125000 In\n0.625000 0.625000 0.625000 In\n0.861234 0.379589 0.379589 Se\n0.379589 0.861234 0.379589 Se\n0.379589 0.379589 0.861234 Se\n0.379589 0.379589 0.379589 Se\n0.388766 0.870411 0.870411 Se\n0.870411 0.388766 0.870411 Se\n0.870411 0.870411 0.388766 Se\n0.870411 0.870411 0.870411 Se\n",
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"elements": [
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"density": 5.596876625435915,
"density_atomic": 0.03862204049283198,
"volume": 362.4873212640931,
"volume_molar": 15.592497659769355,
"formula_full": "Zn2 In4 Se8",
"formula_reduced": "Zn(InSe2)2",
"formula_anonymous": "AB2C4",
"energy": -52.750659,
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"updated_at": "2021-11-28T01:36:32.982000Z",
"spacegroup": 227
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{
"id": "mp-1195250",
"created_at": "2022-09-04T14:44:12.482406Z",
"structure_string": "Zr2 Zn40 Co4\n1.0\n0.000000 6.960291 6.960291\n6.960291 0.000000 6.960291\n6.960291 6.960291 0.000000\nZr Zn Co\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Zr\n0.568536 0.300852 0.300852 Zn\n0.300852 0.568536 0.829761 Zn\n0.300852 0.829761 0.568536 Zn\n0.829761 0.300852 0.300852 Zn\n0.300852 0.300852 0.568536 Zn\n0.568536 0.829761 0.300852 Zn\n0.829761 0.568536 0.300852 Zn\n0.300852 0.300852 0.829761 Zn\n0.300852 0.568536 0.300852 Zn\n0.829761 0.300852 0.568536 Zn\n0.568536 0.300852 0.829761 Zn\n0.300852 0.829761 0.300852 Zn\n0.681464 0.949148 0.949148 Zn\n0.949148 0.681464 0.420239 Zn\n0.949148 0.420239 0.681464 Zn\n0.420239 0.949148 0.949148 Zn\n0.949148 0.949148 0.681464 Zn\n0.681464 0.420239 0.949148 Zn\n0.420239 0.681464 0.949148 Zn\n0.949148 0.949148 0.420239 Zn\n0.949148 0.681464 0.949148 Zn\n0.420239 0.949148 0.681464 Zn\n0.681464 0.949148 0.420239 Zn\n0.949148 0.420239 0.949148 Zn\n0.863313 0.863313 0.136687 Zn\n0.136687 0.136687 0.863313 Zn\n0.863313 0.136687 0.863313 Zn\n0.136687 0.863313 0.136687 Zn\n0.136687 0.863313 0.863313 Zn\n0.863313 0.136687 0.136687 Zn\n0.386687 0.386687 0.113313 Zn\n0.113313 0.113313 0.386687 Zn\n0.386687 0.113313 0.386687 Zn\n0.113313 0.386687 0.113313 Zn\n0.113313 0.386687 0.386687 Zn\n0.386687 0.113313 0.113313 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.625000 0.125000 0.125000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.125000 0.125000 0.125000 Co\n",
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"volume": 674.3916545699277,
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"formula_full": "Zr2 Zn40 Co4",
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{
"id": "mp-1210563",
"created_at": "2022-09-04T14:44:12.645265Z",
"structure_string": "Lu8 Ir2\n1.0\n-5.312624 -5.312624 0.000000\n-5.312624 0.000000 -5.312624\n0.000000 -5.312624 -5.312624\nLu Ir\n8 2\ndirect\n0.611112 0.611112 0.611112 Lu\n0.166663 0.611112 0.611112 Lu\n0.611112 0.166663 0.611112 Lu\n0.583337 0.138888 0.138888 Lu\n0.138888 0.138888 0.138888 Lu\n0.611112 0.611112 0.166663 Lu\n0.138888 0.583337 0.138888 Lu\n0.138888 0.138888 0.583337 Lu\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"volume": 299.88672080261375,
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"formula_full": "Lu8 Ir2",
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{
"id": "mp-1390196",
"created_at": "2022-09-04T14:44:12.940663Z",
"structure_string": "Co4 Se8\n1.0\n0.000000 4.884691 4.884691\n4.884691 0.000000 4.884691\n4.884691 4.884691 0.000000\nCo Se\n4 8\ndirect\n0.625000 0.625000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.125000 0.625000 Co\n0.625000 0.625000 0.125000 Co\n0.868495 0.394514 0.868495 Se\n0.381505 0.381505 0.855486 Se\n0.855486 0.381505 0.381505 Se\n0.381505 0.381505 0.381505 Se\n0.394514 0.868495 0.868495 Se\n0.868495 0.868495 0.868495 Se\n0.868495 0.868495 0.394514 Se\n0.381505 0.855486 0.381505 Se\n",
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"formula_full": "Co4 Se8",
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{
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"structure_string": "Al4 Fe2 O8\n1.0\n5.047059 -0.045969 2.951607\n-5.017983 0.005168 2.901292\n-1.638499 -4.773854 2.951331\nAl Fe O\n4 2 8\ndirect\n0.500013 0.000012 0.500004 Al\n0.000015 0.500029 0.499987 Al\n0.000004 0.500017 0.000020 Al\n0.000001 0.999990 0.500018 Al\n0.374964 0.249709 0.875052 Fe\n0.624955 0.750192 0.124852 Fe\n0.203071 0.469438 0.262224 O\n0.231686 0.969494 0.733611 O\n0.237837 0.969497 0.296904 O\n0.233608 0.530522 0.731689 O\n0.762208 0.030568 0.703083 O\n0.766365 0.469491 0.268340 O\n0.796928 0.530517 0.737827 O\n0.768345 0.030523 0.266388 O\n",
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"volume": 140.2493110925994,
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"formula_full": "Al4 Fe2 O8",
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{
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"created_at": "2022-09-04T14:44:13.286505Z",
"structure_string": "Cd2 Fe4 O8\n1.0\n5.407542 0.001559 3.120710\n1.803986 5.097758 -3.120714\n-5.407543 -0.001563 3.120711\nCd Fe O\n2 4 8\ndirect\n0.375000 0.125000 0.250000 Cd\n0.625000 0.875000 0.750000 Cd\n0.000000 0.500000 0.500001 Fe\n0.500001 0.500000 0.000001 Fe\n0.000000 0.000000 0.500001 Fe\n0.000001 0.500000 0.000000 Fe\n0.197409 0.732439 0.464969 O\n0.232531 0.267561 0.964970 O\n0.232441 0.697408 0.964966 O\n0.232441 0.267474 0.535033 O\n0.767558 0.302592 0.035033 O\n0.767558 0.732525 0.464967 O\n0.802591 0.267561 0.535030 O\n0.767469 0.732439 0.035030 O\n",
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"formula_full": "Cd2 Fe4 O8",
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{
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"structure_string": "Cd2 Ga4 O8\n1.0\n0.000000 4.374371 4.374371\n4.374371 0.000000 4.374371\n4.374371 4.374371 0.000000\nCd Ga O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.125000 0.125000 0.125000 Ga\n0.625000 0.125000 0.125000 Ga\n0.125000 0.125000 0.625000 Ga\n0.125000 0.625000 0.125000 Ga\n0.893108 0.320677 0.893108 O\n0.356892 0.356892 0.929323 O\n0.356892 0.356892 0.356892 O\n0.929323 0.356892 0.356892 O\n0.893108 0.893108 0.893108 O\n0.320677 0.893108 0.893108 O\n0.356892 0.929323 0.356892 O\n0.893108 0.893108 0.320677 O\n",
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"volume": 167.40824241632853,
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{
"id": "mp-1219287",
"created_at": "2022-09-04T14:44:13.510358Z",
"structure_string": "Sm4 Mo4 O14\n1.0\n0.000000 5.244082 5.244082\n5.244082 0.000000 5.244082\n5.244082 5.244082 0.000000\nSm Mo O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Sm\n0.125000 0.625000 0.125000 Sm\n0.125000 0.125000 0.625000 Sm\n0.125000 0.125000 0.125000 Sm\n0.125000 0.625000 0.625000 Mo\n0.625000 0.125000 0.625000 Mo\n0.625000 0.625000 0.125000 Mo\n0.625000 0.625000 0.625000 Mo\n0.741466 0.741466 0.258534 O\n0.258534 0.258534 0.741466 O\n0.741466 0.258534 0.741466 O\n0.258534 0.741466 0.258534 O\n0.258534 0.741466 0.741466 O\n0.741466 0.258534 0.258534 O\n0.508534 0.508534 0.991466 O\n0.991466 0.991466 0.508534 O\n0.508534 0.991466 0.508534 O\n0.991466 0.508534 0.991466 O\n0.991466 0.508534 0.508534 O\n0.508534 0.991466 0.991466 O\n0.500000 0.500000 0.500000 O\n0.750000 0.750000 0.750000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sm",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sm",
"density": 6.9615476703396135,
"density_atomic": 0.07627535949140793,
"volume": 288.428663551277,
"volume_molar": 7.8952636869294155,
"formula_full": "Sm4 Mo4 O14",
"formula_reduced": "Sm2Mo2O7",
"formula_anonymous": "A2B2C7",
"energy": -186.94454,
"energy_per_atom": -8.49747909090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.51854,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8896982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.809000Z",
"spacegroup": 227
}
]
}