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{
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{
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"structure_string": "Na8 W2 O10\n1.0\n5.742200 0.000000 0.000000\n-1.232653 5.643743 0.000000\n-1.691490 -3.269959 7.783665\nNa W O\n8 2 10\ndirect\n0.308268 0.512422 0.902239 Na\n0.119453 0.507362 0.292849 Na\n0.302058 0.997113 0.397918 Na\n0.697942 0.002887 0.602082 Na\n0.691732 0.487578 0.097761 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.880547 0.492638 0.707151 Na\n0.101469 0.003100 0.795099 W\n0.898531 0.996900 0.204901 W\n0.759973 0.785120 0.844161 O\n0.240027 0.214880 0.155839 O\n0.091660 0.220913 0.600666 O\n0.908340 0.779087 0.399334 O\n0.563509 0.778240 0.241769 O\n0.436491 0.221760 0.758231 O\n0.922724 0.190739 0.963422 O\n0.077276 0.809261 0.036578 O\n0.740640 0.208977 0.314483 O\n0.259360 0.791023 0.685517 O\n",
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{
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{
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{
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"structure_string": "Li3 Pu1\n1.0\n-2.198077 2.198077 4.913949\n2.198077 -2.198077 4.913949\n2.198077 2.198077 -4.913949\nLi Pu\n3 1\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Pu\n",
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{
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"structure_string": "La2 V2 Ge6\n1.0\n3.158844 -5.471278 0.000000\n3.158844 5.471278 0.000000\n0.000000 0.000000 5.681538\nLa V Ge\n2 2 6\ndirect\n0.333333 0.666667 0.750000 La\n0.666667 0.333333 0.250000 La\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.193659 0.806341 0.250000 Ge\n0.193659 0.387318 0.250000 Ge\n0.612682 0.806341 0.250000 Ge\n0.806341 0.193659 0.750000 Ge\n0.806341 0.612682 0.750000 Ge\n0.387318 0.193659 0.750000 Ge\n",
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"structure_string": "Er10 Ge4 Sb4\n1.0\n3.923037 -7.508443 0.000000\n3.923037 7.508443 0.000000\n0.000000 0.000000 7.877088\nEr Ge Sb\n10 4 4\ndirect\n0.036615 0.292653 0.336003 Er\n0.963385 0.707347 0.663997 Er\n0.463385 0.207347 0.836003 Er\n0.792653 0.536615 0.163997 Er\n0.536615 0.792653 0.163997 Er\n0.207347 0.463385 0.836003 Er\n0.707347 0.963385 0.663997 Er\n0.292653 0.036615 0.336003 Er\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Er\n0.361223 0.361223 0.137667 Ge\n0.638777 0.638777 0.862333 Ge\n0.138777 0.138777 0.637667 Ge\n0.861223 0.861223 0.362333 Ge\n0.795053 0.204947 0.000000 Sb\n0.204947 0.795053 0.000000 Sb\n0.704947 0.295053 0.500000 Sb\n0.295053 0.704947 0.500000 Sb\n",
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"structure_string": "Pm1 In1 Pt2\n1.0\n0.000000 3.461155 3.461155\n3.461155 0.000000 3.461155\n3.461155 3.461155 0.000000\nPm In Pt\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Pt\n0.250000 0.250000 0.250000 Pt\n",
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"nelements": 3,
"elements": [
"Pm",
"In",
"Pt"
],
"chemical_system": "In-Pm-Pt",
"density": 13.015473085281739,
"density_atomic": 0.048235507229167966,
"volume": 82.92646288544061,
"volume_molar": 12.48487080562598,
"formula_full": "Pm1 In1 Pt2",
"formula_reduced": "PmInPt2",
"formula_anonymous": "ABC2",
"energy": -22.91035536,
"energy_per_atom": -5.72758884,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.91035536,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.712000Z",
"spacegroup": 225
},
{
"id": "mp-1193403",
"created_at": "2022-09-04T14:44:46.555513Z",
"structure_string": "Mg2 As2 N2 O20\n1.0\n4.903302 0.000000 0.000000\n0.000000 6.108652 0.000000\n0.000000 0.000000 12.860126\nMg As N O\n2 2 2 20\ndirect\n0.981956 0.000000 0.113377 Mg\n0.018044 0.500000 0.613377 Mg\n0.554479 0.000000 0.713700 As\n0.445521 0.500000 0.213700 As\n0.043998 0.000000 0.492805 N\n0.956002 0.500000 0.992805 N\n0.738902 0.772840 0.793548 O\n0.738902 0.227160 0.793548 O\n0.261098 0.727160 0.293548 O\n0.261098 0.272840 0.293548 O\n0.238112 0.000000 0.761829 O\n0.761888 0.500000 0.261829 O\n0.639954 0.000000 0.589012 O\n0.360046 0.500000 0.089012 O\n0.038832 0.818620 0.252469 O\n0.038832 0.181380 0.252469 O\n0.961168 0.681380 0.752469 O\n0.961168 0.318620 0.752469 O\n0.865192 0.680573 0.013838 O\n0.865192 0.319427 0.013838 O\n0.134808 0.819427 0.513838 O\n0.134808 0.180573 0.513838 O\n0.560079 0.000000 0.135254 O\n0.439921 0.500000 0.635254 O\n0.379636 0.000000 0.057314 O\n0.620364 0.500000 0.557314 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Mg",
"As",
"N",
"O"
],
"chemical_system": "As-Mg-N-O",
"density": 2.355721428014161,
"density_atomic": 0.06749849611103151,
"volume": 385.19376723936716,
"volume_molar": 8.92188879303902,
"formula_full": "Mg2 As2 N2 O20",
"formula_reduced": "MgAsNO10",
"formula_anonymous": "ABCD10",
"energy": -140.6999652,
"energy_per_atom": -5.411537123076924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.4799652,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9957827,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.421000Z",
"spacegroup": 31
}
]
}