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"updated_at": "2021-11-28T01:36:03.779000Z",
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{
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{
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{
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C\n0.870814 0.149322 0.277773 C\n0.651853 0.984231 0.102100 C\n0.385614 0.598077 0.950998 C\n0.174058 0.476648 0.971616 C\n0.825942 0.523352 0.028384 C\n0.885036 0.003774 0.878156 C\n0.121429 0.687336 0.931658 C\n0.674058 0.023352 0.471616 C\n0.727312 0.371227 0.138631 C\n0.772688 0.871227 0.361369 C\n0.114386 0.098077 0.549002 C\n0.193383 0.176909 0.671753 O\n0.199252 0.422936 0.610740 O\n0.971455 0.048744 0.903393 O\n0.086744 0.559482 0.759573 O\n0.528545 0.548744 0.596607 O\n0.699252 0.077064 0.110740 O\n0.928943 0.821973 0.183219 O\n0.260077 0.191263 0.288638 O\n0.167006 0.700531 0.048475 O\n0.800748 0.577064 0.389260 O\n0.681273 0.304998 0.472561 O\n0.120511 0.393786 0.496969 O\n0.028545 0.951256 0.096607 O\n0.806617 0.823091 0.328247 O\n0.379851 0.422818 0.129011 O\n0.648500 0.065582 0.507206 O\n0.071057 0.178027 0.816782 O\n0.879489 0.606214 0.503031 O\n0.571057 0.321973 0.316781 O\n0.300748 0.922936 0.889260 O\n0.685183 0.560221 0.749539 O\n0.314817 0.439779 0.250461 O\n0.471455 0.451256 0.403393 O\n0.814817 0.060221 0.750461 O\n0.879851 0.077182 0.629011 O\n0.851500 0.565582 0.992794 O\n0.818727 0.804998 0.027439 O\n0.913256 0.440518 0.240427 O\n0.620511 0.106214 0.996969 O\n0.064023 0.272691 0.178246 O\n0.534870 0.953233 0.642412 O\n0.760077 0.308737 0.788638 O\n0.351500 0.934418 0.492794 O\n0.739923 0.808737 0.711362 O\n0.628324 0.573449 0.250146 O\n0.935977 0.727309 0.821754 O\n0.511273 0.376838 0.026351 O\n0.940947 0.230047 0.059994 O\n0.646690 0.817220 0.927461 O\n0.440947 0.269953 0.559994 O\n0.002052 0.687903 0.279201 O\n0.318727 0.695002 0.527439 O\n0.148500 0.434418 0.007206 O\n0.965130 0.453232 0.857588 O\n0.988727 0.876838 0.473649 O\n0.488727 0.623162 0.973649 O\n0.185183 0.939779 0.249539 O\n0.997948 0.312097 0.720799 O\n0.465130 0.046767 0.357588 O\n0.871676 0.073450 0.249854 O\n0.413256 0.059482 0.740427 O\n0.059053 0.769953 0.940006 O\n0.559053 0.730047 0.440006 O\n0.502052 0.812097 0.779201 O\n0.620149 0.577182 0.870989 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"nsites": 180,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Sn",
"C",
"O"
],
"chemical_system": "C-Fe-Mn-O-Sn",
"density": 2.2780462020893855,
"density_atomic": 0.058961663307679255,
"volume": 3052.831109270225,
"volume_molar": 10.213654809184574,
"formula_full": "Mn8 Fe12 Sn8 C76 O76",
"formula_reduced": "Mn2Fe3Sn2(CO)19",
"formula_anonymous": "A2B2C3D19E19",
"energy": -1394.73715608,
"energy_per_atom": -7.748539756,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1302.10915608,
"band_gap": 2.0032,
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"updated_at": "2021-11-28T01:35:05.526000Z",
"spacegroup": 14
},
{
"id": "mp-1197819",
"created_at": "2022-09-04T14:40:25.702082Z",
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"nsites": 256,
"nelements": 5,
"elements": [
"Be",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Be-Cl-H-N-O",
"density": 1.046663404806189,
"density_atomic": 0.09940552928453439,
"volume": 2575.3094605757383,
"volume_molar": 6.05815471568233,
"formula_full": "Be12 H168 N52 Cl12 O12",
"formula_reduced": "Be3H42N13(ClO)3",
"formula_anonymous": "A3B3C3D13E42",
"energy": -1329.55627234,
"energy_per_atom": -5.193579188828125,
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"formation_energy": null,
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"band_gap": 4.2986,
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"is_magnetic": false,
"total_magnetization": 0.1013989,
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"updated_at": "2021-11-28T01:35:02.403000Z",
"spacegroup": 14
},
{
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"updated_at": "2021-11-28T01:37:15.325000Z",
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},
{
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"nsites": 256,
"nelements": 5,
"elements": [
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"P",
"H",
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],
"chemical_system": "C-Cl-H-Ni-P",
"density": 1.1593831150213252,
"density_atomic": 0.08549275983992455,
"volume": 2994.4056137540865,
"volume_molar": 7.044035976000508,
"formula_full": "Ni8 P16 H168 C56 Cl8",
"formula_reduced": "NiP2H21C7Cl",
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"energy": -1294.01987425,
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"updated_at": "2021-11-28T01:35:28.807000Z",
"spacegroup": 14
}
]
}