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{
"id": "mp-546936",
"created_at": "2022-09-04T14:39:36.723064Z",
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{
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{
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{
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"structure_string": "Gd4 Tl2\n1.0\n2.736983 -4.740594 0.000000\n2.736983 4.740594 0.000000\n0.000000 0.000000 6.822295\nGd Tl\n4 2\ndirect\n0.333333 0.666667 0.750000 Gd\n0.000000 0.000000 0.000000 Gd\n0.000000 0.000000 0.500000 Gd\n0.666667 0.333333 0.250000 Gd\n0.666667 0.333333 0.750000 Tl\n0.333333 0.666667 0.250000 Tl\n",
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"structure_string": "As8 P8 S28\n1.0\n8.631809 0.000000 0.000000\n0.000000 11.906662 0.000000\n0.000000 1.012412 12.471304\nAs P S\n8 8 28\ndirect\n0.114576 0.681622 0.663932 As\n0.614576 0.818378 0.336068 As\n0.885424 0.318378 0.336068 As\n0.385424 0.181622 0.663932 As\n0.920382 0.648938 0.823248 As\n0.420382 0.851062 0.176752 As\n0.079618 0.351062 0.176752 As\n0.579618 0.148938 0.823248 As\n0.143865 0.885324 0.842611 P\n0.643865 0.614676 0.157389 P\n0.856135 0.114676 0.157389 P\n0.356135 0.385324 0.842611 P\n0.832735 0.886328 0.657905 P\n0.332735 0.613672 0.342095 P\n0.167265 0.113672 0.342095 P\n0.667265 0.386328 0.657905 P\n0.977714 0.985154 0.751525 S\n0.477714 0.514846 0.248475 S\n0.022286 0.014846 0.248475 S\n0.522286 0.485154 0.751525 S\n0.282539 0.800665 0.738207 S\n0.782539 0.699335 0.261793 S\n0.717461 0.199335 0.261793 S\n0.217461 0.300665 0.738207 S\n0.971163 0.801443 0.552579 S\n0.471163 0.698557 0.447421 S\n0.028837 0.198557 0.447421 S\n0.528837 0.301443 0.552579 S\n0.030472 0.761362 0.941511 S\n0.530472 0.738638 0.058489 S\n0.969528 0.238638 0.058489 S\n0.469528 0.261362 0.941511 S\n0.722674 0.761169 0.756824 S\n0.222674 0.738831 0.243176 S\n0.277326 0.238831 0.243176 S\n0.777326 0.261169 0.756824 S\n0.260251 0.990801 0.922426 S\n0.760251 0.509199 0.077574 S\n0.739749 0.009199 0.077574 S\n0.239749 0.490801 0.922426 S\n0.687176 0.989802 0.583553 S\n0.187176 0.510198 0.416447 S\n0.312824 0.010198 0.416447 S\n0.812824 0.489802 0.583553 S\n",
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"elements": [
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],
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"density_atomic": 0.03432803652060472,
"volume": 1281.7511416241323,
"volume_molar": 17.542922259434587,
"formula_full": "As8 P8 S28",
"formula_reduced": "As2P2S7",
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"energy_uncorrected": -204.68778937,
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"updated_at": "2021-11-28T01:34:37.560000Z",
"spacegroup": 14
},
{
"id": "mp-1097310",
"created_at": "2022-09-04T14:39:36.715386Z",
"structure_string": "Mn1 Be1 Ir2\n1.0\n-4.454752 5.814522 7.513009\n4.454752 -5.814522 7.513009\n4.454752 5.814522 -7.513009\nMn Be Ir\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Be\n0.000000 0.236168 0.236168 Ir\n0.000000 0.763832 0.763832 Ir\n",
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"elements": [
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],
"chemical_system": "Be-Ir-Mn",
"density": 0.9565066072042051,
"density_atomic": 0.0051386441195616465,
"volume": 778.4154549198906,
"volume_molar": 117.19318598217541,
"formula_full": "Mn1 Be1 Ir2",
"formula_reduced": "MnBeIr2",
"formula_anonymous": "ABC2",
"energy": -18.00745499,
"energy_per_atom": -4.5018637475,
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"formation_energy": null,
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"energy_uncorrected": -18.00745499,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.9645831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.596000Z",
"spacegroup": 71
},
{
"id": "mp-1191350",
"created_at": "2022-09-04T14:39:36.747726Z",
"structure_string": "Pr2 Mn3 Cu9 P7\n1.0\n4.706096 -8.151198 0.000000\n4.706096 8.151198 0.000000\n0.000000 0.000000 3.784837\nPr Mn Cu P\n2 3 9 7\ndirect\n0.333333 0.666667 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.750278 0.535183 0.500000 Mn\n0.464817 0.215095 0.500000 Mn\n0.784905 0.249722 0.500000 Mn\n0.716239 0.766331 0.000000 Cu\n0.233669 0.949907 0.000000 Cu\n0.050093 0.283761 0.000000 Cu\n0.944682 0.488584 0.000000 Cu\n0.511416 0.456097 0.000000 Cu\n0.543903 0.055318 0.000000 Cu\n0.090442 0.715729 0.500000 Cu\n0.284271 0.374713 0.500000 Cu\n0.625287 0.909558 0.500000 Cu\n0.941942 0.729725 0.000000 P\n0.270275 0.212217 0.000000 P\n0.787783 0.058058 0.000000 P\n0.064655 0.441405 0.500000 P\n0.558595 0.623250 0.500000 P\n0.376750 0.935345 0.500000 P\n0.666667 0.333333 0.000000 P\n",
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"elements": [
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"P"
],
"chemical_system": "Cu-Mn-P-Pr",
"density": 7.064527991154055,
"density_atomic": 0.07232024581077562,
"volume": 290.3751192293518,
"volume_molar": 8.327046862861614,
"formula_full": "Pr2 Mn3 Cu9 P7",
"formula_reduced": "Pr2Mn3Cu9P7",
"formula_anonymous": "A2B3C7D9",
"energy": -120.12693757,
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"updated_at": "2021-11-28T01:34:26.769000Z",
"spacegroup": 174
}
]
}