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{
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{
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"structure_string": "Ti1 Hg3 O3\n1.0\n-3.911679 -6.775227 1.014645\n6.632602 -8.346153 0.507322\n-2.389206 -4.138226 6.483382\nTi Hg O\n1 3 3\ndirect\n0.131240 0.000000 0.965624 Ti\n0.817996 0.000000 0.433616 Hg\n0.803577 0.224423 0.008465 Hg\n0.028000 0.775577 0.008465 Hg\n0.833662 0.631970 0.147719 O\n0.423233 0.000000 0.785052 O\n0.465632 0.368030 0.147719 O\n",
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"elements": [
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],
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"density": 2.546434716682208,
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"volume": 454.93037628102576,
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"formula_full": "Ti1 Hg3 O3",
"formula_reduced": "Ti(HgO)3",
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"updated_at": "2021-11-28T01:34:45.184000Z",
"spacegroup": 8
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{
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"created_at": "2022-09-04T14:39:59.334561Z",
"structure_string": "Pr2 Al40 V4\n1.0\n0.000000 7.274900 7.274900\n7.274900 0.000000 7.274900\n7.274900 7.274900 0.000000\nPr Al V\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Pr\n0.750000 0.750000 0.750000 Pr\n0.862892 0.862892 0.137108 Al\n0.137108 0.137108 0.862892 Al\n0.862892 0.137108 0.862892 Al\n0.137108 0.862892 0.137108 Al\n0.137108 0.862892 0.862892 Al\n0.862892 0.137108 0.137108 Al\n0.387108 0.387108 0.112892 Al\n0.112892 0.112892 0.387108 Al\n0.387108 0.112892 0.387108 Al\n0.112892 0.387108 0.112892 Al\n0.112892 0.387108 0.387108 Al\n0.387108 0.112892 0.112892 Al\n0.569144 0.298164 0.298164 Al\n0.298164 0.569144 0.834527 Al\n0.298164 0.834527 0.569144 Al\n0.834527 0.298164 0.298164 Al\n0.298164 0.298164 0.569144 Al\n0.569144 0.834527 0.298164 Al\n0.834527 0.569144 0.298164 Al\n0.298164 0.298164 0.834527 Al\n0.298164 0.569144 0.298164 Al\n0.834527 0.298164 0.569144 Al\n0.569144 0.298164 0.834527 Al\n0.298164 0.834527 0.298164 Al\n0.680856 0.951836 0.951836 Al\n0.951836 0.680856 0.415473 Al\n0.951836 0.415473 0.680856 Al\n0.415473 0.951836 0.951836 Al\n0.951836 0.951836 0.680856 Al\n0.680856 0.415473 0.951836 Al\n0.415473 0.680856 0.951836 Al\n0.951836 0.951836 0.415473 Al\n0.951836 0.680856 0.951836 Al\n0.415473 0.951836 0.680856 Al\n0.680856 0.951836 0.415473 Al\n0.951836 0.415473 0.951836 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.625000 0.125000 0.125000 V\n0.125000 0.625000 0.125000 V\n0.125000 0.125000 0.625000 V\n0.125000 0.125000 0.125000 V\n",
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"elements": [
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],
"chemical_system": "Al-Pr-V",
"density": 3.3744946675967395,
"density_atomic": 0.059737459929960025,
"volume": 770.036088811498,
"volume_molar": 10.081012428484136,
"formula_full": "Pr2 Al40 V4",
"formula_reduced": "Pr(Al10V)2",
"formula_anonymous": "AB2C20",
"energy": -204.78122195000003,
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"formation_energy": null,
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"energy_uncorrected": -204.78122195000003,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:55.849000Z",
"spacegroup": 227
},
{
"id": "mp-1193749",
"created_at": "2022-09-04T14:39:59.087534Z",
"structure_string": "Rb4 Mg4 P4 O16\n1.0\n5.516733 0.000000 0.000000\n0.000000 8.920225 0.000000\n0.000000 0.000000 9.927100\nRb Mg P O\n4 4 4 16\ndirect\n0.250000 0.001054 0.681072 Rb\n0.250000 0.501054 0.818928 Rb\n0.750000 0.998946 0.318928 Rb\n0.750000 0.498946 0.181072 Rb\n0.250000 0.325304 0.418468 Mg\n0.250000 0.825304 0.081532 Mg\n0.750000 0.674696 0.581532 Mg\n0.750000 0.174696 0.918468 Mg\n0.750000 0.287389 0.585100 P\n0.750000 0.787389 0.914900 P\n0.250000 0.712611 0.414900 P\n0.250000 0.212611 0.085100 P\n0.750000 0.223529 0.729639 O\n0.750000 0.723529 0.770361 O\n0.250000 0.776471 0.270361 O\n0.250000 0.276471 0.229639 O\n0.750000 0.459870 0.588481 O\n0.750000 0.959870 0.911519 O\n0.250000 0.540130 0.411519 O\n0.250000 0.040130 0.088481 O\n0.978378 0.228563 0.509682 O\n0.521622 0.728563 0.990318 O\n0.478378 0.771437 0.490318 O\n0.021622 0.271437 0.009682 O\n0.021622 0.771437 0.490318 O\n0.478378 0.271437 0.009682 O\n0.521622 0.228563 0.509682 O\n0.978378 0.728563 0.990318 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Mg-O-P-Rb",
"density": 2.78381547671324,
"density_atomic": 0.05731626213351553,
"volume": 488.517550826593,
"volume_molar": 10.506862338600705,
"formula_full": "Rb4 Mg4 P4 O16",
"formula_reduced": "RbMgPO4",
"formula_anonymous": "ABCD4",
"energy": -192.33041905,
"energy_per_atom": -6.8689435375,
"energy_above_hull": null,
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"energy_uncorrected": -181.33841905,
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"updated_at": "2021-11-28T01:34:44.719000Z",
"spacegroup": 62
}
]
}