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{
"id": "mp-999142",
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{
"id": "mp-580329",
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"structure_string": "Pu3 Sn1\n1.0\n4.737236 0.000000 0.000000\n0.000000 4.737236 0.000000\n0.000000 0.000000 4.737236\nPu Sn\n3 1\ndirect\n0.500000 0.000000 0.500000 Pu\n0.000000 0.500000 0.500000 Pu\n0.500000 0.500000 0.000000 Pu\n0.000000 0.000000 0.000000 Sn\n",
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{
"id": "mp-6977",
"created_at": "2022-09-04T14:44:02.198319Z",
"structure_string": "Be6 N4\n1.0\n1.424189 -2.466768 0.000000\n1.424189 2.466768 0.000000\n0.000000 0.000000 9.765000\nBe N\n6 4\ndirect\n0.333333 0.666667 0.078297 Be\n0.666667 0.333333 0.578297 Be\n0.666667 0.333333 0.921703 Be\n0.333333 0.666667 0.421703 Be\n0.000000 0.000000 0.250000 Be\n0.000000 0.000000 0.750000 Be\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
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"updated_at": "2021-11-28T01:36:25.397000Z",
"spacegroup": 194
},
{
"id": "mp-1194443",
"created_at": "2022-09-04T14:44:00.600337Z",
"structure_string": "La2 Cu26\n1.0\n0.000000 5.788549 5.788549\n5.788549 0.000000 5.788549\n5.788549 5.788549 0.000000\nLa Cu\n2 26\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.797052 0.562627 0.202948 Cu\n0.202948 0.437373 0.797052 Cu\n0.562627 0.797052 0.437373 Cu\n0.437373 0.202948 0.562627 Cu\n0.297052 0.937373 0.702948 Cu\n0.702948 0.062627 0.297052 Cu\n0.937373 0.297052 0.062627 Cu\n0.062627 0.702948 0.937373 Cu\n0.202948 0.797052 0.562627 Cu\n0.797052 0.202948 0.437373 Cu\n0.437373 0.562627 0.797052 Cu\n0.562627 0.437373 0.202948 Cu\n0.702948 0.297052 0.937373 Cu\n0.297052 0.702948 0.062627 Cu\n0.062627 0.937373 0.297052 Cu\n0.937373 0.062627 0.702948 Cu\n0.562627 0.202948 0.797052 Cu\n0.437373 0.797052 0.202948 Cu\n0.797052 0.437373 0.562627 Cu\n0.202948 0.562627 0.437373 Cu\n0.937373 0.702948 0.297052 Cu\n0.062627 0.297052 0.702948 Cu\n0.297052 0.062627 0.937373 Cu\n0.702948 0.937373 0.062627 Cu\n",
"nsites": 28,
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"elements": [
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"volume": 387.9172903209208,
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"formula_full": "La2 Cu26",
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"spacegroup": 226
},
{
"id": "mp-30655",
"created_at": "2022-09-04T14:43:51.632139Z",
"structure_string": "Ga32 Ni24\n1.0\n-5.739824 5.739824 5.739824\n5.739824 -5.739824 5.739824\n5.739824 5.739824 -5.739824\nGa Ni\n32 24\ndirect\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.262304 0.750000 0.012304 Ga\n0.250000 0.262304 0.012304 Ga\n0.750000 0.237696 0.487696 Ga\n0.262304 0.012304 0.250000 Ga\n0.237696 0.487696 0.750000 Ga\n0.012304 0.250000 0.262304 Ga\n0.012304 0.262304 0.750000 Ga\n0.250000 0.487696 0.237696 Ga\n0.487696 0.237696 0.250000 Ga\n0.750000 0.012304 0.262304 Ga\n0.237696 0.250000 0.487696 Ga\n0.487696 0.750000 0.237696 Ga\n0.737696 0.250000 0.987696 Ga\n0.750000 0.737696 0.987696 Ga\n0.250000 0.762304 0.512304 Ga\n0.737696 0.987696 0.750000 Ga\n0.762304 0.512304 0.250000 Ga\n0.987696 0.750000 0.737696 Ga\n0.987696 0.737696 0.250000 Ga\n0.750000 0.512304 0.762304 Ga\n0.512304 0.762304 0.750000 Ga\n0.250000 0.987696 0.737696 Ga\n0.762304 0.750000 0.512304 Ga\n0.512304 0.250000 0.762304 Ga\n0.741905 0.483809 0.491905 Ni\n0.250000 0.741905 0.758095 Ni\n0.483809 0.491905 0.741905 Ni\n0.008095 0.491905 0.250000 Ni\n0.491905 0.741905 0.483809 Ni\n0.758095 0.250000 0.741905 Ni\n0.491905 0.250000 0.008095 Ni\n0.758095 0.008095 0.016191 Ni\n0.250000 0.008095 0.491905 Ni\n0.016191 0.758095 0.008095 Ni\n0.741905 0.758095 0.250000 Ni\n0.008095 0.016191 0.758095 Ni\n0.258095 0.516191 0.508095 Ni\n0.750000 0.258095 0.241905 Ni\n0.516191 0.508095 0.258095 Ni\n0.991905 0.508095 0.750000 Ni\n0.508095 0.258095 0.516191 Ni\n0.241905 0.750000 0.258095 Ni\n0.508095 0.750000 0.991905 Ni\n0.241905 0.991905 0.983809 Ni\n0.750000 0.991905 0.508095 Ni\n0.983809 0.241905 0.991905 Ni\n0.258095 0.241905 0.750000 Ni\n0.991905 0.983809 0.241905 Ni\n",
"nsites": 56,
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"elements": [
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"chemical_system": "Ga-Ni",
"density": 7.990394587994221,
"density_atomic": 0.07403418641277573,
"volume": 756.4073128024048,
"volume_molar": 8.134270195695414,
"formula_full": "Ga32 Ni24",
"formula_reduced": "Ga4Ni3",
"formula_anonymous": "A3B4",
"energy": -257.79235787,
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"updated_at": "2021-11-28T01:36:22.882000Z",
"spacegroup": 230
},
{
"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",
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"density": 1.7837380791851842,
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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-1094056",
"created_at": "2022-09-04T14:44:02.276724Z",
"structure_string": "Si7 Ge1\n1.0\n5.499062 0.000000 0.000000\n0.000000 5.499062 0.000000\n0.000000 0.000000 5.499062\nSi Ge\n7 1\ndirect\n0.252908 0.252908 0.252908 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.747092 0.252908 0.747092 Si\n0.747092 0.747092 0.252908 Si\n0.252908 0.747092 0.747092 Si\n0.000000 0.000000 0.000000 Ge\n",
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{
"id": "mp-1185577",
"created_at": "2022-09-04T14:44:14.008628Z",
"structure_string": "Cs2 Hg6\n1.0\n3.922969 -6.794781 0.000000\n3.922969 6.794781 0.000000\n0.000000 0.000000 5.920655\nCs Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.140578 0.281156 0.250000 Hg\n0.718844 0.859422 0.250000 Hg\n0.140578 0.859422 0.250000 Hg\n0.859422 0.718844 0.750000 Hg\n0.281156 0.140578 0.750000 Hg\n0.859422 0.140578 0.750000 Hg\n",
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{
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"structure_string": "Ce3 Mg3\n1.0\n1.580463 -2.737442 0.000000\n1.580463 2.737442 0.000000\n0.000000 0.000000 17.111840\nCe Mg\n3 3\ndirect\n0.666667 0.333333 0.000000 Ce\n0.000000 0.000000 0.825253 Ce\n0.000000 0.000000 0.174747 Ce\n0.666667 0.333333 0.654827 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.345173 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ce-Mg",
"density": 5.531866255567535,
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"volume": 148.06621197393412,
"volume_molar": 14.861259505117145,
"formula_full": "Ce3 Mg3",
"formula_reduced": "CeMg",
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"updated_at": "2021-11-28T01:36:25.164000Z",
"spacegroup": 187
},
{
"id": "mp-1229159",
"created_at": "2022-09-04T14:43:52.182625Z",
"structure_string": "Ce19 Ga13\n1.0\n8.291864 0.000000 0.000000\n0.000000 8.291864 0.000000\n0.000000 0.000000 11.603075\nCe Ga\n19 13\ndirect\n0.916090 0.417271 0.413573 Ce\n0.565652 0.407780 0.909859 Ce\n0.934348 0.092220 0.909859 Ce\n0.583910 0.082729 0.413573 Ce\n0.407780 0.934348 0.909859 Ce\n0.082729 0.916090 0.413573 Ce\n0.417271 0.583910 0.413573 Ce\n0.092220 0.565652 0.909859 Ce\n0.091610 0.566644 0.588730 Ce\n0.417431 0.583760 0.085717 Ce\n0.082569 0.916240 0.085717 Ce\n0.408390 0.933356 0.588730 Ce\n0.583760 0.082569 0.085717 Ce\n0.933356 0.091610 0.588730 Ce\n0.566644 0.408390 0.588730 Ce\n0.916240 0.417431 0.085717 Ce\n0.250000 0.250000 0.252537 Ce\n0.750000 0.750000 0.251422 Ce\n0.750000 0.750000 0.751665 Ce\n0.122601 0.620649 0.249901 Ga\n0.383311 0.636068 0.749399 Ga\n0.116689 0.863932 0.749399 Ga\n0.377399 0.879351 0.249901 Ga\n0.636068 0.116689 0.749399 Ga\n0.879351 0.122601 0.249901 Ga\n0.620649 0.377399 0.249901 Ga\n0.863932 0.383311 0.749399 Ga\n0.250000 0.250000 0.511305 Ga\n0.250000 0.250000 0.991757 Ga\n0.750000 0.750000 0.501362 Ga\n0.750000 0.750000 0.001536 Ga\n0.250000 0.250000 0.749698 Ga\n",
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"elements": [
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],
"chemical_system": "Ce-Ga",
"density": 7.427965767200742,
"density_atomic": 0.04011183574166386,
"volume": 797.7695213475818,
"volume_molar": 15.013376098728006,
"formula_full": "Ce19 Ga13",
"formula_reduced": "Ce19Ga13",
"formula_anonymous": "A13B19",
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"updated_at": "2021-11-28T01:36:20.108000Z",
"spacegroup": 83
},
{
"id": "mp-1094258",
"created_at": "2022-09-04T14:43:49.476964Z",
"structure_string": "Hf3 Mg1\n1.0\n0.000000 3.516665 3.516665\n3.516665 0.000000 3.516665\n3.516665 3.516665 0.000000\nHf Mg\n3 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.500000 0.500000 0.500000 Mg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Hf-Mg",
"density": 10.686601209018212,
"density_atomic": 0.04598720325054459,
"volume": 86.98071892320678,
"volume_molar": 13.095253319038672,
"formula_full": "Hf3 Mg1",
"formula_reduced": "Hf3Mg",
"formula_anonymous": "AB3",
"energy": -30.52303591,
"energy_per_atom": -7.6307589775,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0154089,
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"updated_at": "2021-11-28T01:36:27.219000Z",
"spacegroup": 225
},
{
"id": "mp-1007824",
"created_at": "2022-09-04T14:44:02.132042Z",
"structure_string": "Ga2 N2\n1.0\n1.602217 -2.775120 0.000000\n1.602217 2.775120 0.000000\n0.000000 0.000000 8.474509\nGa N\n2 2\ndirect\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n0.000000 0.000000 0.250000 N\n0.000000 0.000000 0.750000 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"N"
],
"chemical_system": "Ga-N",
"density": 3.6898693122383217,
"density_atomic": 0.05307773082187715,
"volume": 75.36117196538689,
"volume_molar": 11.34588963535314,
"formula_full": "Ga2 N2",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -23.94222534,
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"energy_above_hull": null,
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"total_magnetization": 0.0002779,
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"updated_at": "2021-11-28T01:36:19.509000Z",
"spacegroup": 194
}
]
}