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{
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{
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{
"id": "mp-1023622",
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"structure_string": "Mg15 Ni1\n1.0\n3.156654 -5.467486 0.000000\n3.156654 5.467486 0.000000\n0.000000 0.000000 10.054229\nMg Ni\n15 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.995344 0.497672 0.500000 Mg\n0.003214 0.501607 0.000000 Mg\n0.502328 0.497672 0.500000 Mg\n0.498393 0.501607 0.000000 Mg\n0.502328 0.004656 0.500000 Mg\n0.498393 0.996786 0.000000 Mg\n0.160429 0.320857 0.262103 Mg\n0.160429 0.320857 0.737897 Mg\n0.160429 0.839571 0.262103 Mg\n0.160429 0.839571 0.737897 Mg\n0.679143 0.839571 0.262103 Mg\n0.679143 0.839571 0.737897 Mg\n0.666667 0.333333 0.245985 Mg\n0.666667 0.333333 0.754015 Mg\n0.000000 0.000000 0.500000 Ni\n",
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{
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"structure_string": "Mg1 Ni1\n1.0\n3.046453 0.000000 0.000000\n0.000000 3.046453 0.000000\n0.000000 0.000000 3.046453\nMg Ni\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ni\n",
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"updated_at": "2021-11-28T01:36:09.536000Z",
"spacegroup": 221
},
{
"id": "mp-1077177",
"created_at": "2022-09-04T14:43:06.358137Z",
"structure_string": "Mg2 Ni1\n1.0\n0.000000 3.067799 3.067799\n3.067799 0.000000 3.067799\n3.067799 3.067799 0.000000\nMg Ni\n2 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Ni\n",
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"updated_at": "2021-11-28T01:35:55.873000Z",
"spacegroup": 225
},
{
"id": "mp-1016301",
"created_at": "2022-09-04T14:42:52.703433Z",
"structure_string": "Mg7 Ni1\n1.0\n3.080056 -5.334814 0.000000\n3.080056 5.334814 0.000000\n0.000000 0.000000 4.911347\nMg Ni\n7 1\ndirect\n0.166906 0.333812 0.000000 Mg\n0.666188 0.833094 0.000000 Mg\n0.166906 0.833094 0.000000 Mg\n0.825831 0.174169 0.500000 Mg\n0.348337 0.174169 0.500000 Mg\n0.825831 0.651663 0.500000 Mg\n0.333333 0.666667 0.500000 Mg\n0.666667 0.333333 0.000000 Ni\n",
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"elements": [
"Mg",
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"formula_full": "Mg7 Ni1",
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"updated_at": "2021-11-28T01:35:58.223000Z",
"spacegroup": 187
},
{
"id": "mp-1185791",
"created_at": "2022-09-04T14:43:53.446307Z",
"structure_string": "Mg4 Ni2\n1.0\n-3.110171 3.110171 2.646501\n3.110171 -3.110171 2.646501\n3.110171 3.110171 -2.646501\nMg Ni\n4 2\ndirect\n0.676533 0.823467 0.500000 Mg\n0.323467 0.176533 0.500000 Mg\n0.176533 0.676533 0.853065 Mg\n0.823467 0.323467 0.146935 Mg\n0.250000 0.250000 0.000000 Ni\n0.750000 0.750000 0.000000 Ni\n",
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"updated_at": "2021-11-28T01:36:15.579000Z",
"spacegroup": 140
},
{
"id": "mp-1016229",
"created_at": "2022-09-04T14:40:36.451141Z",
"structure_string": "Mg3 Ni1\n1.0\n3.100586 0.000000 0.000000\n0.000000 4.655794 0.000000\n0.000000 0.000000 5.002372\nMg Ni\n3 1\ndirect\n0.000000 0.000000 0.673412 Mg\n0.000000 0.500000 0.314805 Mg\n0.500000 0.500000 0.843983 Mg\n0.500000 0.000000 0.167800 Ni\n",
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"updated_at": "2021-11-28T01:35:02.440000Z",
"spacegroup": 25
},
{
"id": "mp-1185908",
"created_at": "2022-09-04T14:39:33.523111Z",
"structure_string": "Mg2 Ni2\n1.0\n3.100726 0.000000 0.000000\n0.000000 4.257785 0.000000\n0.000000 0.000000 4.272780\nMg Ni\n2 2\ndirect\n0.000000 0.244929 0.250000 Mg\n0.000000 0.755071 0.750000 Mg\n0.500000 0.257463 0.750000 Ni\n0.500000 0.742537 0.250000 Ni\n",
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"elements": [
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"updated_at": "2021-11-28T01:34:27.084000Z",
"spacegroup": 51
},
{
"id": "mp-1185599",
"created_at": "2022-09-04T14:44:00.570345Z",
"structure_string": "Mg149 Ni1\n1.0\n13.774543 -7.952739 0.000000\n0.000000 15.905478 -0.000000\n0.000000 -0.000000 15.637173\nMg Ni\n149 1\ndirect\n0.601934 0.000143 -0.000000 Mg\n0.398208 0.000144 -0.000000 Mg\n0.809640 0.001727 -0.000000 Mg\n0.192089 0.001728 -0.000000 Mg\n0.192089 0.190360 -0.000000 Mg\n0.998273 0.190361 -0.000000 Mg\n0.801075 0.198925 -0.000000 Mg\n0.397849 0.198925 -0.000000 Mg\n0.599748 0.199497 -0.000000 Mg\n0.198382 0.396764 -0.000000 Mg\n0.999856 0.398065 -0.000000 Mg\n0.398208 0.398065 -0.000000 Mg\n0.800502 0.400252 -0.000000 Mg\n0.599748 0.400252 -0.000000 Mg\n0.199695 0.599847 -0.000000 Mg\n0.400153 0.599847 -0.000000 Mg\n0.999856 0.601791 -0.000000 Mg\n0.601934 0.601791 -0.000000 Mg\n0.801075 0.602152 -0.000000 Mg\n0.400153 0.800305 -0.000000 Mg\n0.198382 0.801618 -0.000000 Mg\n0.603236 0.801618 -0.000000 Mg\n0.998273 0.807911 -0.000000 Mg\n0.809640 0.807911 -0.000000 Mg\n0.063782 0.127563 0.158790 Mg\n0.063782 0.936218 0.158790 Mg\n0.872436 0.936218 0.158790 Mg\n0.065902 0.330854 0.165425 Mg\n0.264953 0.330855 0.165425 Mg\n0.669146 0.735048 0.165425 Mg\n0.065902 0.735048 0.165425 Mg\n0.669146 0.934098 0.165425 Mg\n0.264953 0.934099 0.165425 Mg\n0.466765 0.533235 0.166039 Mg\n0.066471 0.533235 0.166039 Mg\n0.466765 0.933529 0.166039 Mg\n0.266220 0.532440 0.165962 Mg\n0.266220 0.733780 0.165962 Mg\n0.467561 0.733780 0.165962 Mg\n0.467141 0.133636 0.166588 Mg\n0.666495 0.133636 0.166588 Mg\n0.467141 0.333505 0.166588 Mg\n0.866364 0.333505 0.166588 Mg\n0.666495 0.532859 0.166588 Mg\n0.866364 0.532859 0.166588 Mg\n0.666666 0.333333 0.166623 Mg\n0.865997 0.134003 0.167100 Mg\n0.268006 0.134003 0.167100 Mg\n0.865997 0.731993 0.167100 Mg\n-0.000000 0.000000 0.331092 Mg\n0.198692 0.199048 0.331652 Mg\n0.000356 0.199049 0.331652 Mg\n0.000356 0.801308 0.331652 Mg\n0.800952 0.801308 0.331652 Mg\n0.198692 0.999643 0.331652 Mg\n0.800952 0.999644 0.331652 Mg\n0.000235 0.399639 0.332697 Mg\n0.399405 0.399640 0.332697 Mg\n0.600360 0.600594 0.332697 Mg\n0.000235 0.600595 0.332697 Mg\n0.399405 0.999765 0.332697 Mg\n0.600360 0.999765 0.332697 Mg\n0.199877 0.399752 0.332805 Mg\n0.199877 0.800123 0.332805 Mg\n0.600247 0.800123 0.332805 Mg\n0.200005 0.600002 0.333033 Mg\n0.399998 0.600003 0.333033 Mg\n0.399998 0.799995 0.333033 Mg\n0.599804 0.199607 0.333401 Mg\n0.800392 0.400197 0.333401 Mg\n0.599804 0.400197 0.333401 Mg\n0.800168 0.199832 0.333588 Mg\n0.399665 0.199832 0.333588 Mg\n0.800168 0.600335 0.333588 Mg\n0.066560 0.133121 0.500000 Mg\n0.866937 0.133063 0.500000 Mg\n0.266126 0.133063 0.500000 Mg\n0.466688 0.133272 0.500000 Mg\n0.666583 0.133273 0.500000 Mg\n0.266323 0.332671 0.500000 Mg\n0.066349 0.332671 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.866728 0.333417 0.500000 Mg\n0.466688 0.333417 0.500000 Mg\n0.266452 0.532903 0.500000 Mg\n0.066443 0.533222 0.500000 Mg\n0.466778 0.533222 0.500000 Mg\n0.666583 0.533312 0.500000 Mg\n0.866728 0.533312 0.500000 Mg\n0.266452 0.733548 0.500000 Mg\n0.467097 0.733548 0.500000 Mg\n0.066349 0.733677 0.500000 Mg\n0.667329 0.733677 0.500000 Mg\n0.866937 0.733874 0.500000 Mg\n0.466778 0.933556 0.500000 Mg\n0.866879 0.933440 0.500000 Mg\n0.066560 0.933440 0.500000 Mg\n0.266323 0.933651 0.500000 Mg\n0.667329 0.933651 0.500000 Mg\n0.800168 0.199832 0.666411 Mg\n0.399665 0.199832 0.666411 Mg\n0.800168 0.600335 0.666411 Mg\n0.599804 0.199607 0.666598 Mg\n0.800392 0.400197 0.666598 Mg\n0.599804 0.400197 0.666598 Mg\n0.200005 0.600002 0.666966 Mg\n0.399998 0.600003 0.666966 Mg\n0.399998 0.799995 0.666966 Mg\n0.199877 0.399752 0.667195 Mg\n0.199877 0.800123 0.667195 Mg\n0.600247 0.800123 0.667195 Mg\n0.000235 0.399639 0.667303 Mg\n0.399405 0.399640 0.667303 Mg\n0.600360 0.600594 0.667303 Mg\n0.000235 0.600595 0.667303 Mg\n0.399405 0.999765 0.667303 Mg\n0.600360 0.999765 0.667303 Mg\n0.198692 0.199048 0.668348 Mg\n0.000356 0.199049 0.668348 Mg\n0.000356 0.801308 0.668348 Mg\n0.800952 0.801308 0.668348 Mg\n0.198692 0.999643 0.668348 Mg\n0.800952 0.999644 0.668348 Mg\n-0.000000 0.000000 0.668908 Mg\n0.865997 0.134003 0.832900 Mg\n0.268006 0.134003 0.832900 Mg\n0.865997 0.731993 0.832900 Mg\n0.666666 0.333333 0.833377 Mg\n0.467141 0.133636 0.833412 Mg\n0.666495 0.133636 0.833412 Mg\n0.467141 0.333505 0.833412 Mg\n0.866364 0.333505 0.833412 Mg\n0.666495 0.532859 0.833412 Mg\n0.866364 0.532859 0.833412 Mg\n0.266220 0.532440 0.834037 Mg\n0.266220 0.733780 0.834037 Mg\n0.467561 0.733780 0.834037 Mg\n0.466765 0.533235 0.833961 Mg\n0.066471 0.533235 0.833961 Mg\n0.466765 0.933529 0.833961 Mg\n0.065902 0.330854 0.834575 Mg\n0.264953 0.330855 0.834575 Mg\n0.669146 0.735048 0.834575 Mg\n0.065902 0.735048 0.834575 Mg\n0.669146 0.934098 0.834575 Mg\n0.264953 0.934099 0.834575 Mg\n0.063782 0.127563 0.841210 Mg\n0.063782 0.936218 0.841210 Mg\n0.872436 0.936218 0.841210 Mg\n-0.000000 0.000000 -0.000000 Ni\n",
"nsites": 150,
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"elements": [
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"volume": 3425.959032329647,
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"formula_full": "Mg149 Ni1",
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"updated_at": "2021-11-28T01:36:27.077000Z",
"spacegroup": 187
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{
"id": "mp-1185921",
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"structure_string": "Mg1 Ni5\n1.0\n4.322651 -2.206251 0.000000\n4.322651 2.206251 0.000000\n3.196595 0.000000 3.651662\nMg Ni\n1 5\ndirect\n0.000000 0.000000 0.000000 Mg\n0.823336 0.500000 0.176664 Ni\n0.176664 0.823336 0.500000 Ni\n0.500000 0.176664 0.823336 Ni\n0.329700 0.329700 0.329700 Ni\n0.670300 0.670300 0.670300 Ni\n",
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"volume_molar": 6.990774807589554,
"formula_full": "Mg1 Ni5",
"formula_reduced": "MgNi5",
"formula_anonymous": "AB5",
"energy": -30.59802535,
"energy_per_atom": -5.099670891666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.59802535,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9004029,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.863000Z",
"spacegroup": 155
},
{
"id": "mp-2137",
"created_at": "2022-09-04T14:41:24.797233Z",
"structure_string": "Mg12 Ni6\n1.0\n2.597340 -4.498725 0.000000\n2.597340 4.498725 0.000000\n0.000000 0.000000 13.140761\nMg Ni\n12 6\ndirect\n0.500000 0.000000 0.115693 Mg\n0.500000 0.500000 0.449027 Mg\n0.000000 0.500000 0.782360 Mg\n0.500000 0.000000 0.884307 Mg\n0.500000 0.500000 0.217640 Mg\n0.000000 0.500000 0.550973 Mg\n0.164758 0.329517 0.000000 Mg\n0.835242 0.164758 0.333333 Mg\n0.329517 0.164758 0.666667 Mg\n0.670483 0.835242 0.666667 Mg\n0.164758 0.835242 0.333333 Mg\n0.835242 0.670483 0.000000 Mg\n0.000000 0.000000 0.166667 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.833333 Ni\n0.000000 0.500000 0.166667 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.833333 Ni\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Mg",
"Ni"
],
"chemical_system": "Mg-Ni",
"density": 3.4813290067945895,
"density_atomic": 0.058614321591020674,
"volume": 307.0921834700119,
"volume_molar": 10.274179750845319,
"formula_full": "Mg12 Ni6",
"formula_reduced": "Mg2Ni",
"formula_anonymous": "AB2",
"energy": -57.00106622,
"energy_per_atom": -3.166725901111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.00106622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0143873,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.745000Z",
"spacegroup": 180
}
]
}