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{
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{
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{
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{
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{
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"structure_string": "Sr2 Y2 Al6 O14\n1.0\n5.494687 -5.615401 0.000000\n5.494687 5.615401 0.000000\n0.000000 0.000000 5.177755\nSr Y Al O\n2 2 6 14\ndirect\n0.162291 0.837709 0.490610 Sr\n0.837709 0.162291 0.490610 Sr\n0.660092 0.660092 0.519127 Y\n0.339908 0.339908 0.519127 Y\n0.361403 0.638597 0.042157 Al\n0.850848 0.850848 0.960712 Al\n0.638597 0.361403 0.042157 Al\n0.149152 0.149152 0.960712 Al\n0.500000 0.000000 0.992500 Al\n0.000000 0.500000 0.992500 Al\n0.000000 0.000000 0.844123 O\n0.500000 0.500000 0.208975 O\n0.417565 0.834621 0.188167 O\n0.902150 0.657547 0.795769 O\n0.582435 0.165379 0.188167 O\n0.097850 0.342453 0.795769 O\n0.342453 0.097850 0.795769 O\n0.834621 0.417565 0.188167 O\n0.657547 0.902150 0.795769 O\n0.165379 0.582435 0.188167 O\n0.375429 0.624571 0.703896 O\n0.838621 0.838621 0.296578 O\n0.624571 0.375429 0.703896 O\n0.161379 0.161379 0.296578 O\n",
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{
"id": "mp-1205873",
"created_at": "2022-09-04T14:42:08.274408Z",
"structure_string": "Mg2 Hg6\n1.0\n2.540731 -4.400675 0.000000\n2.540731 4.400675 0.000000\n0.000000 0.000000 9.066713\nMg Hg\n2 6\ndirect\n0.333333 0.666667 0.250000 Mg\n0.666667 0.333333 0.750000 Mg\n0.333333 0.666667 0.573997 Hg\n0.666667 0.333333 0.426003 Hg\n0.666667 0.333333 0.073997 Hg\n0.333333 0.666667 0.926003 Hg\n0.000000 0.000000 0.250000 Hg\n0.000000 0.000000 0.750000 Hg\n",
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{
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"structure_string": "Sr6 B4 O12\n1.0\n5.032967 -4.555448 0.000000\n5.032967 4.555448 0.000000\n0.909732 0.000000 6.727202\nSr B O\n6 4 12\ndirect\n0.750000 0.102473 0.397527 Sr\n0.397527 0.750000 0.102473 Sr\n0.102473 0.397527 0.750000 Sr\n0.250000 0.897527 0.602473 Sr\n0.602473 0.250000 0.897527 Sr\n0.897527 0.602473 0.250000 Sr\n0.383949 0.383949 0.383949 B\n0.616051 0.616051 0.616051 B\n0.883949 0.883949 0.883949 B\n0.116051 0.116051 0.116051 B\n0.727267 0.894039 0.033950 O\n0.033950 0.727267 0.894039 O\n0.894039 0.033950 0.727267 O\n0.605961 0.772733 0.466050 O\n0.772733 0.466050 0.605961 O\n0.466050 0.605961 0.772733 O\n0.966050 0.272733 0.105961 O\n0.272733 0.105961 0.966050 O\n0.105961 0.966050 0.272733 O\n0.227267 0.533950 0.394039 O\n0.533950 0.394039 0.227267 O\n0.394039 0.227267 0.533950 O\n",
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{
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"created_at": "2022-09-04T14:42:08.304687Z",
"structure_string": "In3 H24 C12 N3 O30\n1.0\n4.551145 -7.882814 0.000000\n4.551145 7.882814 0.000000\n0.000000 0.000000 11.653310\nIn H C N O\n3 24 12 3 30\ndirect\n0.500000 0.000000 0.000000 In\n0.000000 0.500000 0.666667 In\n0.500000 0.500000 0.333333 In\n0.900852 0.643157 0.178390 H\n0.897181 0.922450 0.948133 H\n0.257695 0.900852 0.511723 H\n0.900852 0.257695 0.154943 H\n0.257695 0.356843 0.821610 H\n0.025269 0.102819 0.281467 H\n0.974731 0.077550 0.051867 H\n0.025269 0.922450 0.051867 H\n0.099148 0.742305 0.154943 H\n0.922450 0.897181 0.718533 H\n0.099148 0.356843 0.178390 H\n0.922450 0.025269 0.614800 H\n0.643157 0.742305 0.845057 H\n0.742305 0.643157 0.821610 H\n0.974731 0.897181 0.281467 H\n0.356843 0.257695 0.845057 H\n0.356843 0.099148 0.488277 H\n0.077550 0.102819 0.718533 H\n0.742305 0.099148 0.511723 H\n0.102819 0.077550 0.948133 H\n0.077550 0.974731 0.614800 H\n0.897181 0.974731 0.385200 H\n0.102819 0.025269 0.385200 H\n0.643157 0.900852 0.488277 H\n0.213263 0.786737 0.833333 C\n0.311521 0.623042 0.500000 C\n0.376958 0.688479 0.166667 C\n0.786737 0.573473 0.500000 C\n0.786737 0.213263 0.833333 C\n0.213263 0.426527 0.500000 C\n0.311521 0.688479 0.833333 C\n0.688479 0.376958 0.500000 C\n0.688479 0.311521 0.833333 C\n0.573473 0.786737 0.166667 C\n0.623042 0.311521 0.166667 C\n0.426527 0.213263 0.166667 C\n0.000000 0.000000 0.666667 N\n0.000000 0.000000 0.333333 N\n0.000000 0.000000 0.000000 N\n0.244841 0.694885 0.555017 O\n0.081644 0.731138 0.771754 O\n0.549956 0.305115 0.444983 O\n0.350505 0.268862 0.228246 O\n0.243084 0.000000 0.500000 O\n0.549956 0.244841 0.888350 O\n0.244841 0.549956 0.778317 O\n0.731138 0.649495 0.438420 O\n0.000000 0.243084 0.166667 O\n0.450044 0.755159 0.888350 O\n0.756916 0.756916 0.833333 O\n0.731138 0.081644 0.894913 O\n0.243084 0.243084 0.833333 O\n0.694885 0.244841 0.111650 O\n0.918356 0.649495 0.561580 O\n0.081644 0.350505 0.561580 O\n0.268862 0.350505 0.438420 O\n0.649495 0.918356 0.105087 O\n0.268862 0.918356 0.894913 O\n0.450044 0.694885 0.444983 O\n0.694885 0.450044 0.221683 O\n0.756916 0.000000 0.500000 O\n0.000000 0.756916 0.166667 O\n0.755159 0.305115 0.555017 O\n0.918356 0.268862 0.771754 O\n0.350505 0.081644 0.105087 O\n0.305115 0.755159 0.111650 O\n0.755159 0.450044 0.778317 O\n0.649495 0.731138 0.228246 O\n0.305115 0.549956 0.221683 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"In",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-In-N-O",
"density": 2.0550093556119884,
"density_atomic": 0.08610953608565028,
"volume": 836.1443258547347,
"volume_molar": 6.993581702739611,
"formula_full": "In3 H24 C12 N3 O30",
"formula_reduced": "InH8C4NO10",
"formula_anonymous": "ABC4D8E10",
"energy": -470.99158622,
"energy_per_atom": -6.541549808611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.29858622,
"band_gap": 3.4608,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013313,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.366000Z",
"spacegroup": 180
},
{
"id": "mp-1073934",
"created_at": "2022-09-04T14:42:08.336864Z",
"structure_string": "Mg12 Si10\n1.0\n4.309226 0.000000 0.000000\n1.543848 8.376569 0.000000\n1.436550 2.058377 11.793161\nMg Si\n12 10\ndirect\n0.018263 0.366292 0.901874 Mg\n0.097659 0.615872 0.655897 Mg\n0.105085 0.731020 0.373957 Mg\n0.866359 0.743309 0.913530 Mg\n0.618772 0.334495 0.710787 Mg\n0.648477 0.856528 0.170633 Mg\n0.328416 0.327903 0.333255 Mg\n0.840931 0.091070 0.503001 Mg\n0.145650 0.048655 0.730826 Mg\n0.520284 0.222406 0.077836 Mg\n0.316535 0.600284 0.102988 Mg\n0.165443 0.978394 0.007024 Mg\n0.186806 0.331566 0.560199 Si\n0.478234 0.994994 0.362057 Si\n0.032123 0.061268 0.231904 Si\n0.464821 0.582797 0.835796 Si\n0.626241 0.836259 0.699488 Si\n0.532986 0.778574 0.519931 Si\n0.936438 0.357666 0.159606 Si\n0.685819 0.492576 0.484509 Si\n0.660556 0.091068 0.886790 Si\n0.720616 0.556805 0.281615 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
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],
"chemical_system": "Mg-Si",
"density": 2.233265196592143,
"density_atomic": 0.051680536266222266,
"volume": 425.69217716068704,
"volume_molar": 11.652628233147794,
"formula_full": "Mg12 Si10",
"formula_reduced": "Mg6Si5",
"formula_anonymous": "A5B6",
"energy": -71.10725635,
"energy_per_atom": -3.232148015909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.81725635,
"band_gap": 0.0,
"is_gap_direct": false,
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"total_magnetization": 0.0056758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.412000Z",
"spacegroup": 1
}
]
}