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{
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{
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"formula_full": "Yb10 As6",
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{
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"structure_string": "Pr2 Fe1 As2 Ru1 O2\n1.0\n4.050743 0.000000 0.000000\n0.000000 4.050743 0.000000\n0.000000 0.000000 8.972599\nPr Fe As Ru O\n2 1 2 1 2\ndirect\n0.500000 0.000000 0.865045 Pr\n0.000000 0.500000 0.134955 Pr\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.330644 As\n0.000000 0.500000 0.669356 As\n0.000000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Pr2 Fe1 As2 Ru1 O2",
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{
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"formula_full": "Ag8 P4 O8",
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"updated_at": "2021-11-28T01:35:11.282000Z",
"spacegroup": 70
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{
"id": "mp-1114076",
"created_at": "2022-09-04T14:40:59.398386Z",
"structure_string": "Rb2 Al1 In1 Cl6\n1.0\n0.000000 5.380906 5.380906\n5.380906 0.000000 5.380906\n5.380906 5.380906 0.000000\nRb Al In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.781278 0.218722 0.218722 Cl\n0.218722 0.218722 0.781278 Cl\n0.218722 0.781278 0.781278 Cl\n0.218722 0.781278 0.218722 Cl\n0.781278 0.218722 0.781278 Cl\n0.781278 0.781278 0.218722 Cl\n",
"nsites": 10,
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"In",
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],
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"density": 2.8001859761227776,
"density_atomic": 0.03209251761850053,
"volume": 311.5991122564735,
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"formula_full": "Rb2 Al1 In1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy": -38.78488762,
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"spacegroup": 225
},
{
"id": "mp-1048821",
"created_at": "2022-09-04T14:40:59.401428Z",
"structure_string": "Al4 Fe12 O24\n1.0\n2.975543 -5.153791 0.000000\n2.975543 5.153791 0.000000\n0.000000 0.000000 14.625630\nAl Fe O\n4 12 24\ndirect\n0.333333 0.666667 0.453323 Al\n0.000000 0.000000 0.129638 Al\n0.000000 0.000000 0.870362 Al\n0.666667 0.333333 0.546677 Al\n0.500000 0.500000 0.000000 Fe\n0.169530 0.830470 0.668525 Fe\n0.830470 0.169530 0.331475 Fe\n0.500000 0.000000 0.000000 Fe\n0.169530 0.339061 0.668525 Fe\n0.830470 0.660939 0.331475 Fe\n0.333333 0.666667 0.827468 Fe\n0.000000 0.000000 0.500000 Fe\n0.666667 0.333333 0.172532 Fe\n0.000000 0.500000 0.000000 Fe\n0.660939 0.830470 0.668525 Fe\n0.339061 0.169530 0.331475 Fe\n0.666667 0.333333 0.940035 O\n0.333333 0.666667 0.577343 O\n0.000000 0.000000 0.255634 O\n0.664665 0.832332 0.913368 O\n0.323724 0.161862 0.582283 O\n0.966714 0.483357 0.259716 O\n0.167668 0.832332 0.913368 O\n0.838138 0.161862 0.582283 O\n0.516643 0.483357 0.259716 O\n0.167668 0.335335 0.913368 O\n0.838138 0.676276 0.582283 O\n0.516643 0.033286 0.259716 O\n0.033286 0.516643 0.740284 O\n0.676276 0.838138 0.417717 O\n0.335335 0.167668 0.086632 O\n0.000000 0.000000 0.744366 O\n0.666667 0.333333 0.422657 O\n0.333333 0.666667 0.059965 O\n0.483357 0.516643 0.740284 O\n0.161862 0.838138 0.417717 O\n0.832332 0.167668 0.086632 O\n0.483357 0.966714 0.740284 O\n0.161862 0.323724 0.417717 O\n0.832332 0.664665 0.086632 O\n",
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"formula_full": "Al4 Fe12 O24",
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"energy": -315.87333506,
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"spacegroup": 164
},
{
"id": "mp-1217979",
"created_at": "2022-09-04T14:40:58.655160Z",
"structure_string": "Sr1 Si1 Ge1\n1.0\n2.167118 -3.753558 0.000000\n2.167118 3.753558 0.000000\n0.000000 0.000000 4.531548\nSr Si Ge\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Sr\n0.333333 0.666667 0.500000 Si\n0.000000 0.000000 0.500000 Ge\n",
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{
"id": "mp-1100169",
"created_at": "2022-09-04T14:40:59.464259Z",
"structure_string": "Cs1 Mg6 W1\n1.0\n3.368045 -5.676299 0.000000\n3.368045 5.676299 0.000000\n0.000000 0.000000 5.252517\nCs Mg W\n1 6 1\ndirect\n0.351572 0.648428 0.500000 Cs\n0.881276 0.691767 0.500000 Mg\n0.308233 0.118724 0.500000 Mg\n0.824806 0.175194 0.500000 Mg\n0.699746 0.857540 0.000000 Mg\n0.142460 0.300254 0.000000 Mg\n0.658204 0.341796 0.000000 Mg\n0.133704 0.866296 0.000000 W\n",
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