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{
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{
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{
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},
{
"id": "mp-1079218",
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"structure_string": "Ho3 Sn7\n1.0\n2.202378 -13.315037 0.000000\n2.202378 13.315037 0.000000\n0.000000 0.000000 4.466826\nHo Sn\n3 7\ndirect\n0.000000 0.000000 0.500000 Ho\n0.310513 0.689487 0.000000 Ho\n0.689487 0.310513 0.000000 Ho\n0.500000 0.500000 0.000000 Sn\n0.402898 0.597102 0.500000 Sn\n0.597102 0.402898 0.500000 Sn\n0.096408 0.903592 0.000000 Sn\n0.903592 0.096408 0.000000 Sn\n0.210896 0.789104 0.500000 Sn\n0.789104 0.210896 0.500000 Sn\n",
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"formula_full": "Ho3 Sn7",
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{
"id": "mp-1183828",
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{
"id": "mp-34713",
"created_at": "2022-09-04T14:48:21.222812Z",
"structure_string": "Na2 Pr16 Se24\n1.0\n-4.504925 4.504925 13.554626\n4.504925 -4.504925 13.554626\n4.504925 4.504925 -13.554626\nNa Pr Se\n2 16 24\ndirect\n0.500000 0.500000 0.000000 Na\n0.250000 0.750000 0.500000 Na\n0.911882 0.787009 0.617729 Pr\n0.212991 0.830721 0.124874 Pr\n0.917417 0.417417 0.500000 Pr\n0.494882 0.625000 0.369882 Pr\n0.255118 0.125000 0.630118 Pr\n0.705847 0.088118 0.875126 Pr\n0.832583 0.832583 0.000000 Pr\n0.537009 0.161882 0.117729 Pr\n0.838118 0.955847 0.375126 Pr\n0.580721 0.462991 0.624874 Pr\n0.044153 0.419279 0.882271 Pr\n0.167417 0.167417 0.000000 Pr\n0.875000 0.505118 0.130118 Pr\n0.169279 0.294153 0.382271 Pr\n0.582583 0.082583 0.500000 Pr\n0.375000 0.744882 0.869882 Pr\n0.406262 0.158376 0.596675 Se\n0.190413 0.593738 0.752114 Se\n0.841624 0.438299 0.247886 Se\n0.218009 0.470970 0.894439 Se\n0.576532 0.323570 0.105561 Se\n0.561701 0.809587 0.403325 Se\n0.859137 0.758645 0.751488 Se\n0.742843 0.491355 0.600491 Se\n0.531991 0.926430 0.752962 Se\n0.007157 0.107648 0.248512 Se\n0.173468 0.779030 0.247038 Se\n0.559587 0.811701 0.903325 Se\n0.908376 0.656262 0.096675 Se\n0.890863 0.142352 0.399509 Se\n0.188299 0.091624 0.747886 Se\n0.073570 0.826532 0.605561 Se\n0.857648 0.257157 0.748512 Se\n0.343738 0.440413 0.252114 Se\n0.508645 0.109137 0.251488 Se\n0.892352 0.140863 0.899509 Se\n0.241355 0.992843 0.100491 Se\n0.220970 0.468009 0.394439 Se\n0.529030 0.423468 0.747038 Se\n0.676430 0.781991 0.252962 Se\n",
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"formula_full": "Na2 Pr16 Se24",
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{
"id": "mp-1185438",
"created_at": "2022-09-04T14:43:13.780579Z",
"structure_string": "Lu3 Hg1\n1.0\n4.714644 0.000000 0.000000\n0.000000 4.714644 0.000000\n0.000000 0.000000 4.714644\nLu Hg\n3 1\ndirect\n0.000000 0.500000 0.500000 Lu\n0.500000 0.000000 0.500000 Lu\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.000000 Hg\n",
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{
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"structure_string": "Ba14 Fe12 S28\n1.0\n4.148952 12.925304 0.000000\n-4.148952 12.925304 0.000000\n0.000000 7.235803 13.191099\nBa Fe S\n14 12 28\ndirect\n0.284614 0.365561 0.733928 Ba\n0.677348 0.322652 0.250000 Ba\n0.783836 0.852831 0.875753 Ba\n0.216164 0.147169 0.124247 Ba\n0.715386 0.634439 0.266072 Ba\n0.634439 0.715386 0.766072 Ba\n0.795981 0.223841 0.924849 Ba\n0.204019 0.776159 0.075151 Ba\n0.322652 0.677348 0.750000 Ba\n0.147169 0.216164 0.624247 Ba\n0.852831 0.783836 0.375753 Ba\n0.365561 0.284614 0.233928 Ba\n0.223841 0.795981 0.424849 Ba\n0.776159 0.204019 0.575151 Ba\n0.129986 0.599692 0.014879 Fe\n0.813112 0.909460 0.088158 Fe\n0.870014 0.400308 0.985121 Fe\n0.435519 0.291485 0.950761 Fe\n0.909460 0.813112 0.588158 Fe\n0.186888 0.090540 0.911842 Fe\n0.564481 0.708515 0.049239 Fe\n0.400308 0.870014 0.485121 Fe\n0.708515 0.564481 0.549239 Fe\n0.291485 0.435519 0.450761 Fe\n0.090540 0.186888 0.411842 Fe\n0.599692 0.129986 0.514879 Fe\n0.601317 0.540607 0.000566 S\n0.959488 0.439395 0.429993 S\n0.166724 0.447583 0.949606 S\n0.055392 0.769364 0.665103 S\n0.459393 0.398683 0.499434 S\n0.977576 0.871192 0.925849 S\n0.769364 0.055392 0.165103 S\n0.022424 0.128808 0.074151 S\n0.017248 0.367617 0.820956 S\n0.128808 0.022424 0.574151 S\n0.944608 0.230636 0.334897 S\n0.439395 0.959488 0.929993 S\n0.632383 0.982752 0.679044 S\n0.447583 0.166724 0.449606 S\n0.260147 0.567624 0.289573 S\n0.982752 0.632383 0.179044 S\n0.871192 0.977576 0.425849 S\n0.833276 0.552417 0.050394 S\n0.567624 0.260147 0.789573 S\n0.398683 0.459393 0.999434 S\n0.540607 0.601317 0.500566 S\n0.432376 0.739853 0.210427 S\n0.739853 0.432376 0.710427 S\n0.367617 0.017248 0.320956 S\n0.230636 0.944608 0.834897 S\n0.040512 0.560605 0.570007 S\n0.560605 0.040512 0.070007 S\n0.552417 0.833276 0.550394 S\n",
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{
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"structure_string": "Ce1 In3 Cu4 Se8\n1.0\n5.909534 0.000000 0.000000\n0.000000 5.909534 0.000000\n0.000000 0.000000 12.003826\nCe In Cu Se\n1 3 4 8\ndirect\n0.000000 0.000000 0.500000 Ce\n0.500000 0.000000 0.243518 In\n0.000000 0.500000 0.756482 In\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.247083 Cu\n0.500000 0.000000 0.752917 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.734509 0.292433 0.365234 Se\n0.249391 0.783445 0.877802 Se\n0.265491 0.707567 0.365234 Se\n0.750609 0.216555 0.877802 Se\n0.216555 0.249391 0.122198 Se\n0.707567 0.734509 0.634766 Se\n0.783445 0.750609 0.122198 Se\n0.292433 0.265491 0.634766 Se\n",
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"energy_per_atom": -4.136375716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.67975716,
"band_gap": 2.8066,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.508000Z",
"spacegroup": 148
},
{
"id": "mp-27513",
"created_at": "2022-09-04T14:46:12.729762Z",
"structure_string": "Sc7 Cl10\n1.0\n1.778649 9.892081 0.000000\n-1.778649 9.892081 0.000000\n0.000000 0.405778 12.657837\nSc Cl\n7 10\ndirect\n0.812530 0.812530 0.467128 Sc\n0.187470 0.187470 0.532872 Sc\n0.696459 0.696459 0.305054 Sc\n0.303541 0.303541 0.694946 Sc\n0.332170 0.332170 0.248802 Sc\n0.667830 0.667830 0.751198 Sc\n0.000000 0.000000 0.000000 Sc\n0.891870 0.891870 0.123861 Cl\n0.108130 0.108130 0.876139 Cl\n0.221947 0.221947 0.155398 Cl\n0.778053 0.778053 0.844602 Cl\n0.551700 0.551700 0.111687 Cl\n0.448300 0.448300 0.888313 Cl\n0.109310 0.109310 0.364187 Cl\n0.592429 0.592429 0.601722 Cl\n0.407571 0.407571 0.398278 Cl\n0.890690 0.890690 0.635813 Cl\n",
"nsites": 17,
"nelements": 2,
"elements": [
"Sc",
"Cl"
],
"chemical_system": "Cl-Sc",
"density": 2.4948905405582256,
"density_atomic": 0.03816642750328598,
"volume": 445.41763827741977,
"volume_molar": 15.778633615843447,
"formula_full": "Sc7 Cl10",
"formula_reduced": "Sc7Cl10",
"formula_anonymous": "A7B10",
"energy": -97.87999404,
"energy_per_atom": -5.757646708235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.73999404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0181996,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.523000Z",
"spacegroup": 12
}
]
}