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{
"id": "mp-1026469",
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{
"id": "mp-1016654",
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"structure_string": "Mg12 Mo2 W2\n1.0\n4.742599 0.000000 0.000000\n0.000000 5.956182 0.000000\n0.000000 0.000000 10.879784\nMg Mo W\n12 2 2\ndirect\n0.000000 0.740694 0.076419 Mg\n0.000000 0.259306 0.076419 Mg\n0.000000 0.000000 0.330362 Mg\n0.500000 0.258352 0.424341 Mg\n0.500000 0.741648 0.424341 Mg\n0.500000 0.000000 0.169477 Mg\n0.000000 0.240694 0.576419 Mg\n0.000000 0.759306 0.576419 Mg\n0.000000 0.500000 0.830362 Mg\n0.500000 0.758352 0.924341 Mg\n0.500000 0.241648 0.924341 Mg\n0.500000 0.500000 0.669477 Mg\n0.000000 0.500000 0.309597 Mo\n0.000000 0.000000 0.809597 Mo\n0.500000 0.500000 0.189042 W\n0.500000 0.000000 0.689042 W\n",
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"spacegroup": 38
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{
"id": "mp-1026480",
"created_at": "2022-09-04T14:45:58.972070Z",
"structure_string": "Mg14 Mo1 W1\n1.0\n6.254919 0.132980 0.000000\n-3.012295 5.217448 0.000000\n0.000000 0.000000 9.973016\nMg Mo W\n14 1 1\ndirect\n0.166487 0.333243 0.625000 Mg\n0.166266 0.833132 0.625000 Mg\n0.661721 0.331059 0.125000 Mg\n0.663016 0.331483 0.625000 Mg\n0.661721 0.830662 0.125000 Mg\n0.663016 0.831532 0.625000 Mg\n0.326078 0.162772 0.361139 Mg\n0.326078 0.162772 0.888861 Mg\n0.326078 0.663307 0.361139 Mg\n0.326078 0.663307 0.888861 Mg\n0.851330 0.175665 0.367556 Mg\n0.851330 0.175665 0.882444 Mg\n0.851309 0.675655 0.367544 Mg\n0.851309 0.675655 0.882456 Mg\n0.154471 0.327235 0.125000 Mo\n0.153713 0.826856 0.125000 W\n",
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"spacegroup": 38
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{
"id": "mp-1016628",
"created_at": "2022-09-04T14:47:59.807521Z",
"structure_string": "Mg12 Mo2 W2\n1.0\n4.904827 0.000000 0.000000\n0.000000 5.717277 0.000000\n0.000000 0.000000 10.851788\nMg Mo W\n12 2 2\ndirect\n0.500000 0.250050 0.423142 Mg\n0.500000 0.749950 0.423142 Mg\n0.000000 0.749707 0.086583 Mg\n0.000000 0.250293 0.086583 Mg\n0.000000 0.000000 0.316857 Mg\n0.000000 0.500000 0.316844 Mg\n0.500000 0.750050 0.923142 Mg\n0.500000 0.249950 0.923142 Mg\n0.000000 0.249707 0.586583 Mg\n0.000000 0.750293 0.586583 Mg\n0.000000 0.500000 0.816857 Mg\n0.000000 0.000000 0.816844 Mg\n0.500000 0.000000 0.173755 Mo\n0.500000 0.500000 0.673755 Mo\n0.500000 0.500000 0.173089 W\n0.500000 0.000000 0.673089 W\n",
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"density": 4.644903415017492,
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"formula_full": "Mg12 Mo2 W2",
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{
"id": "mp-1022685",
"created_at": "2022-09-04T14:42:09.390388Z",
"structure_string": "Y2 Mg12 Mo2\n1.0\n5.070925 0.000000 0.000000\n0.000000 6.055203 0.000000\n0.000000 0.000000 11.631133\nY Mg Mo\n2 12 2\ndirect\n0.500000 0.000000 0.176347 Y\n0.500000 0.500000 0.676347 Y\n0.500000 0.250628 0.424990 Mg\n0.500000 0.749372 0.424990 Mg\n0.000000 0.737645 0.081219 Mg\n0.000000 0.262355 0.081219 Mg\n0.000000 0.000000 0.337191 Mg\n0.000000 0.500000 0.309071 Mg\n0.500000 0.750628 0.924990 Mg\n0.500000 0.249372 0.924990 Mg\n0.000000 0.237645 0.581219 Mg\n0.000000 0.762355 0.581219 Mg\n0.000000 0.500000 0.837191 Mg\n0.000000 0.000000 0.809071 Mg\n0.500000 0.500000 0.164968 Mo\n0.500000 0.000000 0.664968 Mo\n",
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"elements": [
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"density": 3.0749896275878195,
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"formula_full": "Y2 Mg12 Mo2",
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{
"id": "mp-1028027",
"created_at": "2022-09-04T14:47:08.847459Z",
"structure_string": "Y1 Mg14 Mo1\n1.0\n6.415113 -0.000000 0.000000\n-3.207556 5.555650 -0.000000\n-0.000000 0.000000 10.080674\nY Mg Mo\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.176473 0.838236 0.125000 Mg\n0.163048 0.831523 0.625000 Mg\n0.661764 0.323527 0.125000 Mg\n0.668477 0.336952 0.625000 Mg\n0.661764 0.838236 0.125000 Mg\n0.668477 0.831523 0.625000 Mg\n0.329568 0.170432 0.389575 Mg\n0.329568 0.170432 0.860425 Mg\n0.329568 0.659137 0.389575 Mg\n0.329568 0.659137 0.860425 Mg\n0.840863 0.170432 0.389575 Mg\n0.840863 0.170432 0.860425 Mg\n0.833333 0.666667 0.367775 Mg\n0.833333 0.666667 0.882225 Mg\n0.166667 0.333333 0.625000 Mo\n",
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{
"id": "mp-1028043",
"created_at": "2022-09-04T14:40:35.511929Z",
"structure_string": "Y1 Mg14 Mo1\n1.0\n6.448084 0.103813 0.000000\n-3.134138 5.428485 0.000000\n0.000000 0.000000 10.237002\nY Mg Mo\n1 14 1\ndirect\n0.159141 0.329570 0.125000 Y\n0.167830 0.333914 0.625000 Mg\n0.163256 0.831628 0.625000 Mg\n0.657069 0.322938 0.125000 Mg\n0.664083 0.334971 0.625000 Mg\n0.657069 0.834130 0.125000 Mg\n0.664083 0.829111 0.625000 Mg\n0.333262 0.157771 0.373117 Mg\n0.333262 0.157771 0.876883 Mg\n0.333262 0.675493 0.373117 Mg\n0.333262 0.675493 0.876883 Mg\n0.833594 0.166797 0.383179 Mg\n0.833594 0.166797 0.866821 Mg\n0.848551 0.674276 0.360529 Mg\n0.848551 0.674276 0.889471 Mg\n0.170131 0.835065 0.125000 Mo\n",
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{
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{
"id": "mp-1022600",
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"structure_string": "Mg12 Zn2 Mo2\n1.0\n4.846976 0.000000 0.000000\n0.000000 6.035917 0.000000\n0.000000 0.000000 10.680137\nMg Zn Mo\n12 2 2\ndirect\n0.500000 0.252360 0.418853 Mg\n0.500000 0.747640 0.418853 Mg\n0.000000 0.741240 0.087460 Mg\n0.000000 0.258760 0.087460 Mg\n0.000000 0.000000 0.328162 Mg\n0.000000 0.500000 0.323752 Mg\n0.500000 0.752360 0.918853 Mg\n0.500000 0.247640 0.918853 Mg\n0.000000 0.241240 0.587460 Mg\n0.000000 0.758760 0.587460 Mg\n0.000000 0.500000 0.828162 Mg\n0.000000 0.000000 0.823752 Mg\n0.500000 0.000000 0.165822 Zn\n0.500000 0.500000 0.665822 Zn\n0.500000 0.500000 0.169634 Mo\n0.500000 0.000000 0.669634 Mo\n",
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{
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"structure_string": "Mg12 Zn2 Mo2\n1.0\n4.820355 0.000000 0.000000\n0.000000 6.173175 0.000000\n0.000000 0.000000 10.606017\nMg Zn Mo\n12 2 2\ndirect\n0.000000 0.264507 0.090720 Mg\n0.000000 0.735493 0.090720 Mg\n0.000000 0.500000 0.833414 Mg\n0.500000 0.242679 0.915787 Mg\n0.500000 0.757321 0.915787 Mg\n0.500000 0.500000 0.665593 Mg\n0.000000 0.764507 0.590720 Mg\n0.000000 0.235493 0.590720 Mg\n0.000000 0.000000 0.333414 Mg\n0.500000 0.742679 0.415787 Mg\n0.500000 0.257321 0.415787 Mg\n0.500000 0.000000 0.165593 Mg\n0.000000 0.500000 0.318208 Zn\n0.000000 0.000000 0.818208 Zn\n0.500000 0.500000 0.169771 Mo\n0.500000 0.000000 0.669771 Mo\n",
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{
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{
"id": "mp-1028026",
"created_at": "2022-09-04T14:43:09.336550Z",
"structure_string": "Mg14 Zn1 Mo1\n1.0\n6.255859 0.003320 0.000000\n-3.125054 5.412753 0.000000\n0.000000 0.000000 9.960396\nMg Zn Mo\n14 1 1\ndirect\n0.168609 0.334304 0.625000 Mg\n0.167639 0.833819 0.625000 Mg\n0.667934 0.336051 0.125000 Mg\n0.665089 0.333528 0.625000 Mg\n0.667934 0.831882 0.125000 Mg\n0.665089 0.831559 0.625000 Mg\n0.326058 0.158731 0.360972 Mg\n0.326058 0.158731 0.889028 Mg\n0.326058 0.667329 0.360972 Mg\n0.326058 0.667329 0.889028 Mg\n0.837609 0.168805 0.370907 Mg\n0.837609 0.168805 0.879093 Mg\n0.844145 0.672073 0.367722 Mg\n0.844145 0.672073 0.882278 Mg\n0.166639 0.333319 0.125000 Zn\n0.163327 0.831663 0.125000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Mo"
],
"chemical_system": "Mg-Mo-Zn",
"density": 2.4689270692396743,
"density_atomic": 0.04742476291296374,
"volume": 337.3764889318263,
"volume_molar": 12.69830440913775,
"formula_full": "Mg14 Zn1 Mo1",
"formula_reduced": "Mg14ZnMo",
"formula_anonymous": "ABC14",
"energy": -32.95854255,
"energy_per_atom": -2.059908909375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.95854255,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4476802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.010000Z",
"spacegroup": 38
}
]
}