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{
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{
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"structure_string": "Li12 Tm12 Te8 O48\n1.0\n-6.154119 6.154119 6.154119\n6.154119 -6.154119 6.154119\n6.154119 6.154119 -6.154119\nLi Tm Te O\n12 12 8 48\ndirect\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.750000 0.875000 0.125000 Li\n0.375000 0.250000 0.625000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.875000 0.125000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.375000 0.125000 Tm\n0.750000 0.625000 0.875000 Tm\n0.750000 0.125000 0.375000 Tm\n0.125000 0.250000 0.375000 Tm\n0.375000 0.750000 0.125000 Tm\n0.250000 0.875000 0.625000 Tm\n0.875000 0.750000 0.625000 Tm\n0.625000 0.250000 0.875000 Tm\n0.375000 0.125000 0.250000 Tm\n0.625000 0.875000 0.750000 Tm\n0.125000 0.375000 0.750000 Tm\n0.875000 0.625000 0.250000 Tm\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.471049 0.377219 0.299016 O\n0.528951 0.622781 0.700984 O\n0.578203 0.172033 0.200984 O\n0.921797 0.122781 0.593830 O\n0.299016 0.471049 0.377219 O\n0.327967 0.921797 0.299016 O\n0.421797 0.827967 0.799016 O\n0.078203 0.877219 0.406170 O\n0.700984 0.528951 0.622781 O\n0.672033 0.078203 0.700984 O\n0.028951 0.327967 0.906170 O\n0.200984 0.578203 0.172033 O\n0.122781 0.028951 0.200984 O\n0.971049 0.672033 0.093830 O\n0.799016 0.421797 0.827967 O\n0.877219 0.971049 0.799016 O\n0.593830 0.921797 0.122781 O\n0.172033 0.471049 0.593830 O\n0.406170 0.078203 0.877219 O\n0.827967 0.528951 0.406170 O\n0.906170 0.028951 0.327967 O\n0.377219 0.578203 0.906170 O\n0.093830 0.971049 0.672033 O\n0.622781 0.421797 0.093830 O\n0.377219 0.299016 0.471049 O\n0.578203 0.906170 0.377219 O\n0.622781 0.700984 0.528951 O\n0.421797 0.093830 0.622781 O\n0.122781 0.593830 0.921797 O\n0.028951 0.200984 0.122781 O\n0.877219 0.406170 0.078203 O\n0.971049 0.799016 0.877219 O\n0.327967 0.906170 0.028951 O\n0.921797 0.299016 0.327967 O\n0.672033 0.093830 0.971049 O\n0.078203 0.700984 0.672033 O\n0.172033 0.200984 0.578203 O\n0.471049 0.593830 0.172033 O\n0.827967 0.799016 0.421797 O\n0.528951 0.406170 0.827967 O\n0.299016 0.327967 0.921797 O\n0.700984 0.672033 0.078203 O\n0.200984 0.122781 0.028951 O\n0.799016 0.877219 0.971049 O\n0.906170 0.377219 0.578203 O\n0.093830 0.622781 0.421797 O\n0.593830 0.172033 0.471049 O\n0.406170 0.827967 0.528951 O\n",
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"structure_string": "Mn4 H48 C8 N8 Cl16\n1.0\n7.284671 0.000000 0.000000\n0.000000 7.284671 0.000000\n0.000000 0.000000 19.693592\nMn H C N Cl\n4 48 8 8 16\ndirect\n0.250000 0.750000 0.750000 Mn\n0.750000 0.250000 0.750000 Mn\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.250000 Mn\n0.805516 0.305516 0.029038 H\n0.905274 0.243503 0.143832 H\n0.256497 0.594726 0.143832 H\n0.743503 0.405274 0.143832 H\n0.194484 0.694484 0.029038 H\n0.750273 0.424522 0.445841 H\n0.075478 0.749727 0.445841 H\n0.756497 0.905274 0.856168 H\n0.688649 0.188649 0.167950 H\n0.594726 0.743503 0.856168 H\n0.424522 0.750273 0.054159 H\n0.811351 0.311351 0.332050 H\n0.188649 0.311351 0.832050 H\n0.243503 0.094726 0.856168 H\n0.905274 0.756497 0.643832 H\n0.575478 0.249727 0.054159 H\n0.094726 0.756497 0.143832 H\n0.250273 0.924522 0.054159 H\n0.405274 0.743503 0.356168 H\n0.311351 0.811351 0.167950 H\n0.249727 0.575478 0.445841 H\n0.305516 0.194484 0.970962 H\n0.243503 0.905274 0.356168 H\n0.194484 0.305516 0.529038 H\n0.750273 0.575478 0.945841 H\n0.305516 0.805516 0.470962 H\n0.694484 0.805516 0.970962 H\n0.094726 0.243503 0.643832 H\n0.811351 0.688649 0.832050 H\n0.311351 0.188649 0.667950 H\n0.688649 0.811351 0.667950 H\n0.749727 0.075478 0.054159 H\n0.756497 0.094726 0.356168 H\n0.694484 0.194484 0.470962 H\n0.594726 0.256497 0.356168 H\n0.075478 0.250273 0.945841 H\n0.250273 0.075478 0.554159 H\n0.249727 0.424522 0.945841 H\n0.924522 0.749727 0.945841 H\n0.256497 0.405274 0.643832 H\n0.924522 0.250273 0.445841 H\n0.743503 0.594726 0.643832 H\n0.405274 0.256497 0.856168 H\n0.188649 0.688649 0.332050 H\n0.749727 0.924522 0.554159 H\n0.805516 0.694484 0.529038 H\n0.424522 0.249727 0.554159 H\n0.575478 0.750273 0.554159 H\n0.778827 0.278827 0.437232 C\n0.221173 0.721173 0.437232 C\n0.721173 0.778827 0.562768 C\n0.278827 0.778827 0.062768 C\n0.778827 0.721173 0.937232 C\n0.721173 0.221173 0.062768 C\n0.221173 0.278827 0.937232 C\n0.278827 0.221173 0.562768 C\n0.733386 0.766614 0.865646 N\n0.766614 0.266614 0.134354 N\n0.233386 0.266614 0.634354 N\n0.733386 0.233386 0.365646 N\n0.266614 0.233386 0.865646 N\n0.266614 0.766614 0.365646 N\n0.766614 0.733386 0.634354 N\n0.233386 0.733386 0.134354 N\n0.786068 0.713932 0.124879 Cl\n0.713932 0.213932 0.875121 Cl\n0.500000 0.000000 0.727340 Cl\n0.500000 0.000000 0.227340 Cl\n0.213932 0.286068 0.124879 Cl\n0.213932 0.713932 0.624879 Cl\n0.000000 0.500000 0.772660 Cl\n0.786068 0.286068 0.624879 Cl\n0.286068 0.213932 0.375121 Cl\n0.286068 0.786068 0.875121 Cl\n0.000000 0.000000 0.250000 Cl\n0.500000 0.500000 0.250000 Cl\n0.000000 0.500000 0.272660 Cl\n0.000000 0.000000 0.750000 Cl\n0.713932 0.786068 0.375121 Cl\n0.500000 0.500000 0.750000 Cl\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Mn-N",
"density": 1.6580791635767012,
"density_atomic": 0.08037749463374612,
"volume": 1045.0686523977943,
"volume_molar": 7.492322057860749,
"formula_full": "Mn4 H48 C8 N8 Cl16",
"formula_reduced": "MnH12C2(NCl2)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -426.03948199,
"energy_per_atom": -5.071898595119047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.32748199,
"band_gap": 2.0379,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9995812,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.729000Z",
"spacegroup": 138
},
{
"id": "mp-1397453",
"created_at": "2022-09-04T14:47:14.492040Z",
"structure_string": "Mg2 Ni2 F10\n1.0\n3.008299 4.233643 0.000000\n-3.008299 4.233643 0.000000\n0.000000 3.310417 6.674952\nMg Ni F\n2 2 10\ndirect\n0.537221 0.462779 0.750000 Mg\n0.462779 0.537221 0.250000 Mg\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.123430 0.876570 0.250000 F\n0.876570 0.123430 0.750000 F\n0.740255 0.786514 0.125338 F\n0.213486 0.259745 0.374662 F\n0.683750 0.291871 0.451540 F\n0.708129 0.316250 0.048460 F\n0.316250 0.708129 0.548460 F\n0.291871 0.683750 0.951540 F\n0.786514 0.740255 0.625338 F\n0.259745 0.213486 0.874662 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"F"
],
"chemical_system": "F-Mg-Ni",
"density": 3.4766609185217265,
"density_atomic": 0.08234071998210771,
"volume": 170.02523178133663,
"volume_molar": 7.3136848467059625,
"formula_full": "Mg2 Ni2 F10",
"formula_reduced": "MgNiF5",
"formula_anonymous": "ABC5",
"energy": -71.20112364,
"energy_per_atom": -5.085794545714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.49912364,
"band_gap": 2.0048,
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"is_magnetic": true,
"total_magnetization": 6.0005923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.223000Z",
"spacegroup": 15
},
{
"id": "mp-1228963",
"created_at": "2022-09-04T14:48:15.065819Z",
"structure_string": "Al1 Ag1 Sn1 Se4\n1.0\n-3.028106 3.028106 5.406207\n3.028106 -3.028106 5.406207\n3.028106 3.028106 -5.406207\nAl Ag Sn Se\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 Al\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Sn\n0.862673 0.367191 0.014159 Se\n0.353032 0.848514 0.985841 Se\n0.632809 0.646968 0.495482 Se\n0.151486 0.137327 0.504518 Se\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Al",
"Ag",
"Sn",
"Se"
],
"chemical_system": "Ag-Al-Se-Sn",
"density": 4.768387617941062,
"density_atomic": 0.03530231864841963,
"volume": 198.28725896771562,
"volume_molar": 17.058768348830796,
"formula_full": "Al1 Ag1 Sn1 Se4",
"formula_reduced": "AlAgSnSe4",
"formula_anonymous": "ABCD4",
"energy": -29.96964545,
"energy_per_atom": -4.281377921428572,
"energy_above_hull": null,
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"energy_uncorrected": -28.081645450000003,
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"total_magnetization": 1.64e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.066000Z",
"spacegroup": 82
}
]
}