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{
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{
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"structure_string": "Te6 Mo2 W2 S2\n1.0\n1.724366 -2.986689 0.000000\n1.724366 2.986689 0.000000\n0.000000 0.000000 39.359164\nTe Mo W S\n6 2 2 2\ndirect\n0.000000 0.000000 0.704856 Te\n0.333333 0.666667 0.046876 Te\n0.333333 0.666667 0.422567 Te\n0.333333 0.666667 0.140996 Te\n0.333333 0.666667 0.516667 Te\n0.000000 0.000000 0.610263 Te\n0.000000 0.000000 0.093912 Mo\n0.000000 0.000000 0.469618 Mo\n0.333333 0.666667 0.281789 W\n0.333333 0.666667 0.657603 W\n0.000000 0.000000 0.319730 S\n0.000000 0.000000 0.243870 S\n",
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{
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"structure_string": "Mn2 Co2 P4 O16\n1.0\n5.921744 0.000000 0.000000\n0.000000 4.836423 0.000000\n0.000000 0.218153 9.903500\nMn Co P O\n2 2 4 16\ndirect\n0.250000 0.563777 0.784273 Mn\n0.750000 0.436223 0.215727 Mn\n0.750000 0.054732 0.718655 Co\n0.250000 0.945268 0.281345 Co\n0.750000 0.582589 0.901949 P\n0.250000 0.087347 0.598075 P\n0.750000 0.912653 0.401925 P\n0.250000 0.417411 0.098051 P\n0.250000 0.348033 0.947016 O\n0.750000 0.270365 0.884102 O\n0.950094 0.736728 0.828577 O\n0.549906 0.736728 0.828577 O\n0.043905 0.224787 0.672194 O\n0.456095 0.224787 0.672194 O\n0.250000 0.770511 0.618967 O\n0.750000 0.840656 0.552573 O\n0.250000 0.159344 0.447427 O\n0.750000 0.229489 0.381033 O\n0.956095 0.775213 0.327806 O\n0.543905 0.775213 0.327806 O\n0.450094 0.263272 0.171423 O\n0.049906 0.263272 0.171423 O\n0.250000 0.729635 0.115898 O\n0.750000 0.651967 0.052984 O\n",
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"elements": [
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],
"chemical_system": "Co-Mn-O-P",
"density": 3.5573304666469503,
"density_atomic": 0.08461524753636801,
"volume": 283.6368231350348,
"volume_molar": 7.1170869734933495,
"formula_full": "Mn2 Co2 P4 O16",
"formula_reduced": "MnCo(PO4)2",
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"energy_uncorrected": -169.48989497,
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{
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"structure_string": "Sr2 Cu1 S1 O2\n1.0\n3.902343 0.000000 0.000000\n0.000000 3.902343 0.000000\n0.000000 0.000000 6.881280\nSr Cu S O\n2 1 1 2\ndirect\n0.000000 0.000000 0.249157 Sr\n0.000000 0.000000 0.750843 Sr\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 S\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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"density_atomic": 0.0572573365233957,
"volume": 104.79006472032388,
"volume_molar": 10.517675333255008,
"formula_full": "Sr2 Cu1 S1 O2",
"formula_reduced": "Sr2CuSO2",
"formula_anonymous": "ABC2D2",
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"updated_at": "2021-11-28T01:37:56.964000Z",
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},
{
"id": "mp-1210273",
"created_at": "2022-09-04T14:47:09.065231Z",
"structure_string": "Pu8 Rh2\n1.0\n0.000000 5.172878 5.172878\n5.172878 0.000000 5.172878\n5.172878 5.172878 0.000000\nPu Rh\n8 2\ndirect\n0.393391 0.393391 0.393391 Pu\n0.393391 0.393391 0.819827 Pu\n0.393391 0.819827 0.393391 Pu\n0.856609 0.856609 0.430173 Pu\n0.856609 0.856609 0.856609 Pu\n0.819827 0.393391 0.393391 Pu\n0.856609 0.430173 0.856609 Pu\n0.430173 0.856609 0.856609 Pu\n0.000000 0.000000 0.000000 Rh\n0.250000 0.250000 0.250000 Rh\n",
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"elements": [
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],
"chemical_system": "Pu-Rh",
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"volume": 276.83863762793794,
"volume_molar": 16.671612436020748,
"formula_full": "Pu8 Rh2",
"formula_reduced": "Pu4Rh",
"formula_anonymous": "AB4",
"energy": -126.05231513,
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"updated_at": "2021-11-28T01:37:55.353000Z",
"spacegroup": 227
}
]
}