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{
"id": "mp-752679",
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"structure_string": "Ca2 Gd4 O8\n1.0\n0.000000 4.894817 4.894817\n4.894817 0.000000 4.894817\n4.894817 4.894817 0.000000\nCa Gd O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.125000 0.625000 0.125000 Gd\n0.625000 0.125000 0.125000 Gd\n0.125000 0.125000 0.125000 Gd\n0.125000 0.125000 0.625000 Gd\n0.886900 0.886900 0.886900 O\n0.363100 0.363100 0.910699 O\n0.339301 0.886900 0.886900 O\n0.886900 0.339301 0.886900 O\n0.363100 0.363100 0.363100 O\n0.886900 0.886900 0.339301 O\n0.910699 0.363100 0.363100 O\n0.363100 0.910699 0.363100 O\n",
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{
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"structure_string": "Nd2 Al40 Cr4\n1.0\n0.000000 7.381254 7.381254\n7.381254 0.000000 7.381254\n7.381254 7.381254 0.000000\nNd Al Cr\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Nd\n0.750000 0.750000 0.750000 Nd\n0.862410 0.862410 0.137590 Al\n0.137590 0.137590 0.862410 Al\n0.862410 0.137590 0.862410 Al\n0.137590 0.862410 0.137590 Al\n0.137590 0.862410 0.862410 Al\n0.862410 0.137590 0.137590 Al\n0.387590 0.387590 0.112410 Al\n0.112410 0.112410 0.387590 Al\n0.387590 0.112410 0.387590 Al\n0.112410 0.387590 0.112410 Al\n0.112410 0.387590 0.387590 Al\n0.387590 0.112410 0.112410 Al\n0.570123 0.301070 0.301070 Al\n0.301070 0.570123 0.827737 Al\n0.301070 0.827737 0.570123 Al\n0.827737 0.301070 0.301070 Al\n0.301070 0.301070 0.570123 Al\n0.570123 0.827737 0.301070 Al\n0.827737 0.570123 0.301070 Al\n0.301070 0.301070 0.827737 Al\n0.301070 0.570123 0.301070 Al\n0.827737 0.301070 0.570123 Al\n0.570123 0.301070 0.827737 Al\n0.301070 0.827737 0.301070 Al\n0.679877 0.948930 0.948930 Al\n0.948930 0.679877 0.422263 Al\n0.948930 0.422263 0.679877 Al\n0.422263 0.948930 0.948930 Al\n0.948930 0.948930 0.679877 Al\n0.679877 0.422263 0.948930 Al\n0.422263 0.679877 0.948930 Al\n0.948930 0.948930 0.422263 Al\n0.948930 0.679877 0.948930 Al\n0.422263 0.948930 0.679877 Al\n0.679877 0.948930 0.422263 Al\n0.948930 0.422263 0.948930 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.125000 0.125000 Al\n0.125000 0.625000 0.625000 Cr\n0.625000 0.125000 0.625000 Cr\n0.625000 0.625000 0.125000 Cr\n0.625000 0.625000 0.625000 Cr\n",
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"volume": 804.3044037805524,
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"formula_full": "Nd2 Al40 Cr4",
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{
"id": "mp-1401",
"created_at": "2022-09-04T14:47:34.133640Z",
"structure_string": "Zr2 Zn4\n1.0\n0.000000 3.708368 3.708368\n3.708368 0.000000 3.708368\n3.708368 3.708368 0.000000\nZr Zn\n2 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Zr\n0.625000 0.625000 0.625000 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n",
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"formula_full": "Zr2 Zn4",
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{
"id": "mp-1103510",
"created_at": "2022-09-04T14:47:34.125400Z",
"structure_string": "Al4 Hg2 Se8\n1.0\n0.000000 5.502402 5.502402\n5.502402 0.000000 5.502402\n5.502402 5.502402 0.000000\nAl Hg Se\n4 2 8\ndirect\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\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Hg\n0.830770 0.389743 0.389743 Se\n0.389743 0.830770 0.389743 Se\n0.389743 0.389743 0.830770 Se\n0.389743 0.389743 0.389743 Se\n0.419230 0.860257 0.860257 Se\n0.860257 0.419230 0.860257 Se\n0.860257 0.860257 0.419230 Se\n0.860257 0.860257 0.860257 Se\n",
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"density": 5.685470289046642,
"density_atomic": 0.04201855286031906,
"volume": 333.1861534246492,
"volume_molar": 14.332099394329955,
"formula_full": "Al4 Hg2 Se8",
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"updated_at": "2021-11-28T01:38:12.722000Z",
"spacegroup": 227
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{
"id": "mp-1046883",
"created_at": "2022-09-04T14:47:34.284431Z",
"structure_string": "Mg2 Bi4 O8\n1.0\n0.000000 4.832305 4.832305\n4.832305 0.000000 4.832305\n4.832305 4.832305 0.000000\nMg Bi O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.125000 0.125000 0.625000 Bi\n0.125000 0.625000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.375581 0.873256 0.375581 O\n0.375581 0.375581 0.375581 O\n0.873256 0.375581 0.375581 O\n0.874419 0.874419 0.376744 O\n0.376744 0.874419 0.874419 O\n0.874419 0.874419 0.874419 O\n0.375581 0.375581 0.873256 O\n0.874419 0.376744 0.874419 O\n",
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"density": 7.450108807138764,
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"volume": 225.6799666829575,
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"formula_full": "Mg2 Bi4 O8",
"formula_reduced": "Mg(BiO2)2",
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"energy": -84.27052288,
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{
"id": "mp-1422",
"created_at": "2022-09-04T14:47:36.743904Z",
"structure_string": "Gd2 Pt4\n1.0\n0.000000 3.866660 3.866660\n3.866660 0.000000 3.866660\n3.866660 3.866660 0.000000\nGd Pt\n2 4\ndirect\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 Gd\n0.125000 0.125000 0.125000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n",
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"density": 15.72389785531124,
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"volume": 115.6213278825126,
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{
"id": "mp-17745",
"created_at": "2022-09-04T14:47:37.083928Z",
"structure_string": "Mn4 Hg4 S2 F12\n1.0\n0.000000 5.587057 5.587057\n5.587057 0.000000 5.587057\n5.587057 5.587057 0.000000\nMn Hg S F\n4 4 2 12\ndirect\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.625000 Mn\n0.125000 0.125000 0.625000 Hg\n0.125000 0.625000 0.125000 Hg\n0.625000 0.125000 0.125000 Hg\n0.125000 0.125000 0.125000 Hg\n0.000000 0.000000 0.000000 S\n0.250000 0.250000 0.250000 S\n0.700779 0.299221 0.700779 F\n0.299221 0.299221 0.700779 F\n0.549221 0.950779 0.549221 F\n0.299221 0.700779 0.299221 F\n0.549221 0.549221 0.950779 F\n0.950779 0.549221 0.549221 F\n0.700779 0.700779 0.299221 F\n0.950779 0.950779 0.549221 F\n0.950779 0.549221 0.950779 F\n0.700779 0.299221 0.299221 F\n0.299221 0.700779 0.700779 F\n0.549221 0.950779 0.950779 F\n",
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{
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"structure_string": "Dy4 Pt4 O14\n1.0\n0.000000 5.142379 5.142379\n5.142379 0.000000 5.142379\n5.142379 5.142379 0.000000\nDy Pt O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Dy\n0.125000 0.125000 0.625000 Dy\n0.625000 0.125000 0.125000 Dy\n0.125000 0.125000 0.125000 Dy\n0.625000 0.625000 0.625000 Pt\n0.125000 0.625000 0.625000 Pt\n0.625000 0.125000 0.625000 Pt\n0.625000 0.625000 0.125000 Pt\n0.283577 0.716423 0.716423 O\n0.533577 0.966423 0.966423 O\n0.716423 0.283577 0.716423 O\n0.283577 0.283577 0.716423 O\n0.716423 0.716423 0.283577 O\n0.000000 0.000000 0.000000 O\n0.283577 0.716423 0.283577 O\n0.966423 0.533577 0.966423 O\n0.966423 0.966423 0.533577 O\n0.533577 0.533577 0.966423 O\n0.250000 0.250000 0.250000 O\n0.533577 0.966423 0.533577 O\n0.716423 0.283577 0.283577 O\n0.966423 0.533577 0.533577 O\n",
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{
"id": "mp-1095397",
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"structure_string": "Sn4 S8\n1.0\n0.000000 5.261468 5.261468\n5.261468 0.000000 5.261468\n5.261468 5.261468 0.000000\nSn S\n4 8\ndirect\n0.125000 0.625000 0.625000 Sn\n0.625000 0.125000 0.625000 Sn\n0.625000 0.625000 0.125000 Sn\n0.625000 0.625000 0.625000 Sn\n0.866217 0.377928 0.377928 S\n0.377928 0.866217 0.377928 S\n0.377928 0.377928 0.866217 S\n0.377928 0.377928 0.377928 S\n0.383783 0.872072 0.872072 S\n0.872072 0.383783 0.872072 S\n0.872072 0.872072 0.383783 S\n0.872072 0.872072 0.872072 S\n",
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{
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"structure_string": "Ho4 Cd2 Se8\n1.0\n0.000000 5.887452 5.887452\n5.887452 0.000000 5.887452\n5.887452 5.887452 0.000000\nHo Cd Se\n4 2 8\ndirect\n0.625000 0.625000 0.125000 Ho\n0.625000 0.125000 0.625000 Ho\n0.125000 0.625000 0.625000 Ho\n0.625000 0.625000 0.625000 Ho\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Cd\n0.382261 0.853216 0.382261 Se\n0.867739 0.867739 0.396784 Se\n0.867739 0.867739 0.867739 Se\n0.396784 0.867739 0.867739 Se\n0.382261 0.382261 0.382261 Se\n0.853216 0.382261 0.382261 Se\n0.867739 0.396784 0.867739 Se\n0.382261 0.382261 0.853216 Se\n",
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{
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"id": "mp-16126",
"created_at": "2022-09-04T14:47:42.741082Z",
"structure_string": "Rb2 Na4 Ge34\n1.0\n0.000000 7.911575 7.911575\n7.911575 0.000000 7.911575\n7.911575 7.911575 0.000000\nRb Na Ge\n2 4 34\ndirect\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Rb\n0.125000 0.625000 0.625000 Na\n0.625000 0.625000 0.125000 Na\n0.625000 0.125000 0.625000 Na\n0.625000 0.625000 0.625000 Na\n0.390417 0.995051 0.619482 Ge\n0.390417 0.995051 0.995051 Ge\n0.619482 0.995051 0.995051 Ge\n0.859583 0.630518 0.254949 Ge\n0.254949 0.630518 0.254949 Ge\n0.630518 0.254949 0.859583 Ge\n0.254949 0.254949 0.859583 Ge\n0.630518 0.859583 0.254949 Ge\n0.859583 0.254949 0.630518 Ge\n0.254949 0.254949 0.630518 Ge\n0.254949 0.859583 0.254949 Ge\n0.619482 0.995051 0.390417 Ge\n0.995051 0.995051 0.390417 Ge\n0.995051 0.390417 0.619482 Ge\n0.995051 0.619482 0.390417 Ge\n0.390417 0.619482 0.995051 Ge\n0.995051 0.619482 0.995051 Ge\n0.859583 0.254949 0.254949 Ge\n0.630518 0.254949 0.254949 Ge\n0.254949 0.859583 0.630518 Ge\n0.407573 0.777282 0.407573 Ge\n0.842427 0.842427 0.472718 Ge\n0.472718 0.842427 0.842427 Ge\n0.842427 0.842427 0.842427 Ge\n0.777282 0.407573 0.407573 Ge\n0.407573 0.407573 0.407573 Ge\n0.407573 0.407573 0.777282 Ge\n0.842427 0.472718 0.842427 Ge\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 Ge\n0.619482 0.390417 0.995051 Ge\n0.995051 0.995051 0.619482 Ge\n0.254949 0.630518 0.859583 Ge\n0.995051 0.390417 0.995051 Ge\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Rb",
"Na",
"Ge"
],
"chemical_system": "Ge-Na-Rb",
"density": 4.581577182764174,
"density_atomic": 0.04038695842245758,
"volume": 990.4187282832764,
"volume_molar": 14.911102482655208,
"formula_full": "Rb2 Na4 Ge34",
"formula_reduced": "RbNa2Ge17",
"formula_anonymous": "AB2C17",
"energy": -167.17878221,
"energy_per_atom": -4.17946955525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.17878221,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0088312,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.118000Z",
"spacegroup": 227
}
]
}