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{
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{
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"structure_string": "Ge4\n1.0\n2.024987 -3.507380 0.000000\n2.024987 3.507380 0.000000\n0.000000 0.000000 6.683957\nGe\n4\ndirect\n0.666667 0.333333 0.062942 Ge\n0.333333 0.666667 0.562942 Ge\n0.666667 0.333333 0.437058 Ge\n0.333333 0.666667 0.937058 Ge\n",
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{
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"structure_string": "U2 C6 S2 N4 O16\n1.0\n-4.618852 -6.668772 1.737151\n-4.618852 6.668772 1.737151\n1.345952 0.000000 -12.541296\nU C S N O\n2 6 2 4 16\ndirect\n0.175814 0.824186 0.750000 U\n0.824186 0.175814 0.250000 U\n0.530802 0.921034 0.981663 C\n0.469198 0.078966 0.018337 C\n0.078966 0.469198 0.518337 C\n0.921034 0.530802 0.481663 C\n0.896880 0.103120 0.750000 C\n0.103120 0.896880 0.250000 C\n0.777003 0.222997 0.750000 S\n0.222997 0.777003 0.250000 S\n0.986445 0.013555 0.750000 N\n0.013555 0.986445 0.250000 N\n0.527813 0.472187 0.750000 N\n0.472187 0.527813 0.250000 N\n0.296956 0.945790 0.678078 O\n0.703044 0.054210 0.321922 O\n0.054210 0.703044 0.821922 O\n0.945790 0.296956 0.178078 O\n0.935302 0.985800 0.956874 O\n0.064698 0.014200 0.043126 O\n0.014200 0.064698 0.543126 O\n0.985800 0.935302 0.456874 O\n0.445057 0.808931 0.875905 O\n0.554943 0.191069 0.124095 O\n0.191069 0.554943 0.624095 O\n0.808931 0.445057 0.375905 O\n0.338959 0.078619 0.938468 O\n0.661041 0.921381 0.061532 O\n0.921381 0.661041 0.561532 O\n0.078619 0.338959 0.438468 O\n",
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{
"id": "mp-1210918",
"created_at": "2022-09-04T14:44:14.940373Z",
"structure_string": "Mg12 Si8 O36\n1.0\n4.602051 2.793529 0.000000\n-4.602051 2.793529 0.000000\n0.000000 1.753111 28.679885\nMg Si O\n12 8 36\ndirect\n0.916654 0.083346 0.250000 Mg\n0.083346 0.916654 0.750000 Mg\n0.676919 0.852405 0.999960 Mg\n0.323081 0.147595 0.000040 Mg\n0.147595 0.323081 0.500040 Mg\n0.852405 0.676919 0.499960 Mg\n0.584677 0.415323 0.250000 Mg\n0.415323 0.584677 0.750000 Mg\n0.248763 0.751237 0.250000 Mg\n0.751237 0.248763 0.750000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.635549 0.139131 0.096521 Si\n0.364451 0.860869 0.903479 Si\n0.860869 0.364451 0.403479 Si\n0.139131 0.635549 0.596521 Si\n0.801852 0.974161 0.596460 Si\n0.198148 0.025839 0.403540 Si\n0.025839 0.198148 0.903540 Si\n0.974161 0.801852 0.096460 Si\n0.345701 0.496594 0.028843 O\n0.654299 0.503406 0.971157 O\n0.503406 0.654299 0.471157 O\n0.496594 0.345701 0.528843 O\n0.823103 0.996394 0.539093 O\n0.176897 0.003606 0.460907 O\n0.003606 0.176897 0.960907 O\n0.996394 0.823103 0.039093 O\n0.535005 0.200989 0.385923 O\n0.464995 0.799011 0.614077 O\n0.799011 0.464995 0.114077 O\n0.200989 0.535005 0.885923 O\n0.299153 0.966072 0.114444 O\n0.700847 0.033928 0.885556 O\n0.033928 0.700847 0.385556 O\n0.966072 0.299153 0.614444 O\n0.615284 0.781763 0.219654 O\n0.384716 0.218237 0.780346 O\n0.218237 0.384716 0.280346 O\n0.781763 0.615284 0.719654 O\n0.282760 0.116995 0.218989 O\n0.717240 0.883005 0.781011 O\n0.883005 0.717240 0.281011 O\n0.116995 0.282760 0.718989 O\n0.550552 0.049651 0.280990 O\n0.449448 0.950349 0.719010 O\n0.950349 0.449448 0.219010 O\n0.049651 0.550552 0.780990 O\n0.797607 0.962936 0.115589 O\n0.202393 0.037064 0.884411 O\n0.037064 0.202393 0.384411 O\n0.962936 0.797607 0.615589 O\n0.657806 0.154022 0.039220 O\n0.342194 0.845978 0.960780 O\n0.845978 0.342194 0.460780 O\n0.154022 0.657806 0.539220 O\n",
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{
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"structure_string": "La2 Cu2 Sn2\n1.0\n2.305446 -3.993150 0.000000\n2.305446 3.993150 0.000000\n0.000000 0.000000 8.228179\nLa Cu Sn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.250000 Cu\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
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{
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{
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{
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{
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{
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.462000Z",
"spacegroup": 36
},
{
"id": "mp-1043077",
"created_at": "2022-09-04T14:44:15.105084Z",
"structure_string": "Cu3 W4 O12\n1.0\n-3.806601 3.806601 3.806601\n3.806601 -3.806601 3.806601\n3.806601 3.806601 -3.806601\nCu W O\n3 4 12\ndirect\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.308648 0.817891 0.126539 O\n0.691352 0.182109 0.873461 O\n0.691352 0.817891 0.509243 O\n0.873461 0.691352 0.182109 O\n0.817891 0.126539 0.308648 O\n0.182109 0.490757 0.308648 O\n0.490757 0.308648 0.182109 O\n0.182109 0.873461 0.691352 O\n0.308648 0.182109 0.490757 O\n0.126539 0.308648 0.817891 O\n0.817891 0.509243 0.691352 O\n0.509243 0.691352 0.817891 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Cu",
"W",
"O"
],
"chemical_system": "Cu-O-W",
"density": 8.41424714015144,
"density_atomic": 0.08611554164968796,
"volume": 220.6338093684724,
"volume_molar": 6.993093981220777,
"formula_full": "Cu3 W4 O12",
"formula_reduced": "Cu3(WO3)4",
"formula_anonymous": "A3B4C12",
"energy": -155.38752208,
"energy_per_atom": -8.178290635789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.39152208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9960661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.731000Z",
"spacegroup": 204
}
]
}