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{
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"results": [
{
"id": "mp-1221118",
"created_at": "2022-09-04T14:48:12.134784Z",
"structure_string": "Nd30 Si14 Ni4\n1.0\n0.000000 5.542148 20.897150\n5.450215 0.000000 20.897150\n5.450215 5.542148 0.000000\nNd Si Ni\n30 14 4\ndirect\n0.832243 0.167757 0.334184 Nd\n0.486951 0.845873 0.673842 Nd\n0.154127 0.513049 0.006667 Nd\n0.673842 0.993333 0.486951 Nd\n0.334184 0.665816 0.832243 Nd\n0.006667 0.326158 0.154127 Nd\n0.045031 0.720574 0.279426 Nd\n0.707710 0.390726 0.609274 Nd\n0.376191 0.055527 0.944473 Nd\n0.390776 0.374864 0.625136 Nd\n0.057026 0.040377 0.959623 Nd\n0.726700 0.703968 0.296032 Nd\n0.543412 0.222460 0.121636 Nd\n0.212239 0.880394 0.453271 Nd\n0.874663 0.555931 0.790166 Nd\n0.887508 0.878364 0.777540 Nd\n0.545904 0.546729 0.119606 Nd\n0.220760 0.209834 0.444069 Nd\n0.959623 0.942974 0.057026 Nd\n0.625136 0.609224 0.390776 Nd\n0.296032 0.273300 0.726700 Nd\n0.609274 0.292290 0.707710 Nd\n0.279426 0.954969 0.045031 Nd\n0.944473 0.623809 0.376191 Nd\n0.453271 0.454096 0.212239 Nd\n0.121636 0.112492 0.543412 Nd\n0.790166 0.779240 0.874663 Nd\n0.119606 0.787761 0.545904 Nd\n0.777540 0.456588 0.887508 Nd\n0.444069 0.125337 0.220760 Nd\n0.250984 0.583075 0.917819 Si\n0.917819 0.248122 0.250984 Si\n0.585204 0.914796 0.585204 Si\n0.751878 0.082181 0.416925 Si\n0.416925 0.749016 0.751878 Si\n0.085204 0.414796 0.085204 Si\n0.883947 0.448922 0.551078 Si\n0.551078 0.116053 0.883947 Si\n0.947430 0.052570 0.718435 Si\n0.617782 0.715973 0.054289 Si\n0.284027 0.382218 0.388044 Si\n0.718435 0.281565 0.947430 Si\n0.388044 0.945711 0.284027 Si\n0.054289 0.611956 0.617782 Si\n0.775226 0.891217 0.108783 Ni\n0.453955 0.546045 0.453955 Ni\n0.108783 0.224774 0.775226 Ni\n0.212811 0.787189 0.212811 Ni\n",
"nsites": 48,
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"elements": [
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"Si",
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],
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"density": 6.517846942237706,
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"volume": 1262.4343695445536,
"volume_molar": 15.83866140345658,
"formula_full": "Nd30 Si14 Ni4",
"formula_reduced": "Nd15Si7Ni2",
"formula_anonymous": "A2B7C15",
"energy": -265.32481608,
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"updated_at": "2021-11-28T01:38:31.668000Z",
"spacegroup": 42
},
{
"id": "mp-1093649",
"created_at": "2022-09-04T14:48:12.138942Z",
"structure_string": "Nb2 V1 Os1\n1.0\n-4.433317 5.402849 7.598460\n4.433317 -5.402849 7.598460\n4.433317 5.402849 -7.598460\nNb V Os\n2 1 1\ndirect\n0.000000 0.244057 0.244057 Nb\n0.000000 0.755943 0.755943 Nb\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
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"elements": [
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"V",
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],
"chemical_system": "Nb-Os-V",
"density": 0.9739210984354502,
"density_atomic": 0.005494431992353954,
"volume": 728.0097388713511,
"volume_molar": 109.604428053353,
"formula_full": "Nb2 V1 Os1",
"formula_reduced": "Nb2VOs",
"formula_anonymous": "ABC2",
"energy": -23.61873115,
"energy_per_atom": -5.9046827875,
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"band_gap": 0.1865999999999998,
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"total_magnetization": 2.3335416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:36.673000Z",
"spacegroup": 71
},
{
"id": "mp-778513",
"created_at": "2022-09-04T14:48:12.656157Z",
"structure_string": "Li4 Fe4 F16\n1.0\n8.533066 0.000000 0.000000\n0.000000 5.287133 0.000000\n0.000000 3.103732 7.605983\nLi Fe F\n4 4 16\ndirect\n0.311153 0.131111 0.574688 Li\n0.811153 0.868889 0.925312 Li\n0.188847 0.131111 0.074688 Li\n0.688847 0.868889 0.425312 Li\n0.037345 0.585749 0.667456 Fe\n0.537345 0.414251 0.832544 Fe\n0.462655 0.585749 0.167456 Fe\n0.962655 0.414251 0.332544 Fe\n0.121231 0.370802 0.521163 F\n0.222917 0.780723 0.633839 F\n0.561282 0.715552 0.626484 F\n0.410938 0.183728 0.763949 F\n0.910938 0.816272 0.736051 F\n0.061282 0.284448 0.873516 F\n0.722917 0.219277 0.866161 F\n0.378769 0.370802 0.021163 F\n0.621231 0.629198 0.978837 F\n0.277083 0.780723 0.133839 F\n0.938718 0.715552 0.126484 F\n0.089062 0.183728 0.263949 F\n0.589062 0.816272 0.236051 F\n0.438718 0.284448 0.373516 F\n0.777083 0.219277 0.366161 F\n0.878769 0.629198 0.478837 F\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "F-Fe-Li",
"density": 2.686297263763858,
"density_atomic": 0.06994079285042933,
"volume": 343.1473825486192,
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"formula_full": "Li4 Fe4 F16",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
"energy": -138.47254709,
"energy_per_atom": -5.769689462083334,
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"updated_at": "2021-11-28T01:38:40.681000Z",
"spacegroup": 14
},
{
"id": "mp-1256846",
"created_at": "2022-09-04T14:48:12.658412Z",
"structure_string": "Ba2 Al1 Tl1 Fe2 O7\n1.0\n4.032026 0.090329 0.167158\n0.094164 4.098233 0.174240\n0.654495 0.689838 11.990000\nBa Al Tl Fe O\n2 1 1 2 7\ndirect\n0.437193 0.443143 0.215994 Ba\n0.564937 0.577300 0.784270 Ba\n0.501644 0.508658 0.499967 Al\n0.005837 0.073282 0.999147 Tl\n0.919844 0.923207 0.378312 Fe\n0.084236 0.092948 0.624883 Fe\n0.953056 0.940137 0.180058 O\n0.854094 0.404281 0.396339 O\n0.405294 0.857100 0.395835 O\n0.598671 0.164473 0.605700 O\n0.487717 0.367547 0.998382 O\n0.147819 0.612697 0.603668 O\n0.039652 0.035228 0.817448 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Ba",
"Al",
"Tl",
"Fe",
"O"
],
"chemical_system": "Al-Ba-Fe-O-Tl",
"density": 6.14730963701017,
"density_atomic": 0.06595264793322224,
"volume": 197.11111543485924,
"volume_molar": 9.131006788533316,
"formula_full": "Ba2 Al1 Tl1 Fe2 O7",
"formula_reduced": "Ba2AlTlFe2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -88.89470899999999,
"energy_per_atom": -6.838054538461538,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:26.632000Z",
"spacegroup": 1
},
{
"id": "mp-753615",
"created_at": "2022-09-04T14:48:13.068147Z",
"structure_string": "Li3 Mn3 O4 F4\n1.0\n-4.103903 4.103899 -0.000003\n4.156403 0.052495 4.388629\n4.292433 4.292427 -0.080412\nLi Mn O F\n3 3 4 4\ndirect\n0.972744 0.945489 0.041320 Li\n0.624999 0.249999 0.625000 Li\n0.277254 0.554510 0.208680 Li\n0.625000 0.250001 0.124999 Mn\n0.625003 0.750000 0.625007 Mn\n0.125007 0.750009 0.624994 Mn\n0.864348 0.728696 0.430407 O\n0.840368 0.680737 0.880292 O\n0.409631 0.819262 0.369707 O\n0.385651 0.771303 0.819593 O\n0.877196 0.272301 0.363041 F\n0.395105 0.272300 0.363041 F\n0.854894 0.227698 0.886959 F\n0.372803 0.227698 0.886959 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.4660002544521387,
"density_atomic": 0.0897398465970034,
"volume": 156.0065069296373,
"volume_molar": 6.71066531575851,
"formula_full": "Li3 Mn3 O4 F4",
"formula_reduced": "Li3Mn3(OF)4",
"formula_anonymous": "A3B3C4D4",
"energy": -96.20148832,
"energy_per_atom": -6.87153488,
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"updated_at": "2021-11-28T01:38:45.838000Z",
"spacegroup": 12
},
{
"id": "mp-18096",
"created_at": "2022-09-04T14:48:11.845170Z",
"structure_string": "Na4 Co2 Si8 O20\n1.0\n7.015885 0.000000 0.000000\n-3.307786 7.146528 0.000000\n-2.097165 -3.268109 9.088166\nNa Co Si O\n4 2 8 20\ndirect\n0.656285 0.768005 0.984054 Na\n0.738185 0.275253 0.421463 Na\n0.261815 0.724747 0.578537 Na\n0.343715 0.231995 0.015946 Na\n0.754996 0.692374 0.581209 Co\n0.245004 0.307626 0.418791 Co\n0.090252 0.712550 0.862077 Si\n0.909748 0.287450 0.137923 Si\n0.234619 0.927722 0.197866 Si\n0.765381 0.072278 0.802134 Si\n0.387693 0.628169 0.258624 Si\n0.189610 0.380910 0.751974 Si\n0.810390 0.619090 0.248026 Si\n0.612307 0.371831 0.741376 Si\n0.981295 0.791889 0.197558 O\n0.018705 0.208111 0.802442 O\n0.848382 0.553128 0.867457 O\n0.151618 0.446872 0.132543 O\n0.574018 0.621827 0.182341 O\n0.425982 0.378173 0.817659 O\n0.246669 0.602075 0.859692 O\n0.753331 0.397925 0.140308 O\n0.886001 0.645182 0.418354 O\n0.113999 0.354818 0.581646 O\n0.426612 0.597954 0.416013 O\n0.573388 0.402046 0.583987 O\n0.063733 0.790938 0.727205 O\n0.936267 0.209062 0.272795 O\n0.785383 0.103863 0.977816 O\n0.214617 0.896137 0.022184 O\n0.604860 0.157750 0.730460 O\n0.395140 0.842250 0.269540 O\n0.344661 0.160847 0.280544 O\n0.655339 0.839153 0.719456 O\n",
"nsites": 34,
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"elements": [
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"O"
],
"chemical_system": "Co-Na-O-Si",
"density": 2.7494958672997902,
"density_atomic": 0.07461482154852757,
"volume": 455.67354172236776,
"volume_molar": 8.070971202528915,
"formula_full": "Na4 Co2 Si8 O20",
"formula_reduced": "Na2Co(Si2O5)2",
"formula_anonymous": "AB2C4D10",
"energy": -258.58815367,
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"updated_at": "2021-11-28T01:38:34.111000Z",
"spacegroup": 2
},
{
"id": "mp-1105046",
"created_at": "2022-09-04T14:48:11.847666Z",
"structure_string": "Sc2 As2 O10\n1.0\n5.551319 0.000000 0.000000\n-2.160636 5.621499 0.000000\n-0.164174 -1.404137 6.769335\nSc As O\n2 2 10\ndirect\n0.613349 0.733604 0.207936 Sc\n0.386651 0.266396 0.792064 Sc\n0.750957 0.875309 0.743874 As\n0.249043 0.124691 0.256126 As\n0.606932 0.653818 0.881098 O\n0.393068 0.346182 0.118902 O\n0.670700 0.125441 0.821241 O\n0.329300 0.874559 0.178759 O\n0.634400 0.752910 0.501798 O\n0.365600 0.247090 0.498202 O\n0.076363 0.956048 0.779132 O\n0.923637 0.043952 0.220868 O\n0.916190 0.577947 0.249114 O\n0.083810 0.422053 0.750886 O\n",
"nsites": 14,
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],
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"volume": 211.2488381043676,
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"formula_full": "Sc2 As2 O10",
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"energy": -100.0126106,
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"updated_at": "2021-11-28T01:38:29.550000Z",
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{
"id": "mp-1043213",
"created_at": "2022-09-04T14:48:11.865119Z",
"structure_string": "Mg2 V2 Ge4 O12\n1.0\n5.185160 -0.209209 0.934119\n1.094215 6.627695 0.561276\n-0.289479 -0.112739 6.733867\nMg V Ge O\n2 2 4 12\ndirect\n0.750001 0.269980 0.730018 Mg\n0.249997 0.730010 0.269993 Mg\n0.250000 0.092804 0.907195 V\n0.750001 0.907191 0.092807 V\n0.788724 0.395325 0.208620 Ge\n0.711280 0.791383 0.604672 Ge\n0.211280 0.604672 0.791377 Ge\n0.288720 0.208620 0.395328 Ge\n0.598598 0.289730 0.428885 O\n0.901404 0.571120 0.710264 O\n0.401402 0.710278 0.571116 O\n0.098597 0.428889 0.289737 O\n0.115015 0.147660 0.622107 O\n0.384991 0.377898 0.852327 O\n0.884986 0.852333 0.377878 O\n0.615005 0.622120 0.147669 O\n0.860004 0.213234 0.023564 O\n0.639991 0.976437 0.786765 O\n0.139993 0.786766 0.976437 O\n0.360010 0.023550 0.213242 O\n",
"nsites": 20,
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"elements": [
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"V",
"Ge",
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],
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"density": 4.473287752722548,
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"formula_full": "Mg2 V2 Ge4 O12",
"formula_reduced": "MgV(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -146.39068737,
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"spacegroup": 15
},
{
"id": "mp-1016623",
"created_at": "2022-09-04T14:48:11.867663Z",
"structure_string": "Mg12 Cr2 Sb2\n1.0\n5.052815 0.000000 0.000000\n0.000000 6.359192 0.000000\n0.000000 0.000000 10.829756\nMg Cr Sb\n12 2 2\ndirect\n0.000000 0.243960 0.081444 Mg\n0.000000 0.756040 0.081444 Mg\n0.000000 0.500000 0.834073 Mg\n0.500000 0.246777 0.914847 Mg\n0.500000 0.753223 0.914847 Mg\n0.500000 0.500000 0.667892 Mg\n0.000000 0.743960 0.581444 Mg\n0.000000 0.256040 0.581444 Mg\n0.000000 0.000000 0.334073 Mg\n0.500000 0.746777 0.414847 Mg\n0.500000 0.253223 0.414847 Mg\n0.500000 0.000000 0.167892 Mg\n0.000000 0.500000 0.332812 Cr\n0.000000 0.000000 0.832812 Cr\n0.500000 0.500000 0.172641 Sb\n0.500000 0.000000 0.672641 Sb\n",
"nsites": 16,
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"elements": [
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],
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"formula_full": "Mg12 Cr2 Sb2",
"formula_reduced": "Mg6CrSb",
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{
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],
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"formula_full": "Li12 V8 P12 O48",
"formula_reduced": "Li3V2(PO4)3",
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"updated_at": "2021-11-28T01:38:23.868000Z",
"spacegroup": 3
},
{
"id": "mp-1443123",
"created_at": "2022-09-04T14:48:11.901512Z",
"structure_string": "Li1 V4 O5 F7\n1.0\n-5.184415 0.000000 0.000000\n2.574323 4.708596 0.000000\n-0.081073 -2.772884 -8.550818\nLi V O F\n1 4 5 7\ndirect\n0.814433 0.025431 0.593085 Li\n0.981034 0.010018 0.006535 V\n0.748891 0.281130 0.237639 V\n0.503979 0.456362 0.503177 V\n0.211851 0.751836 0.740691 V\n0.841946 0.578366 0.672516 O\n0.829234 0.149089 0.082513 O\n0.785409 0.609720 0.122004 O\n0.675716 0.324297 0.426661 O\n0.265496 0.132648 0.627876 O\n0.725945 0.891509 0.385082 F\n0.683342 0.929397 0.815193 F\n0.361640 0.697082 0.580106 F\n0.323400 0.063073 0.175098 F\n0.228364 0.380470 0.876392 F\n0.174076 0.423071 0.328313 F\n0.178198 0.838645 0.924084 F\n",
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"formula_full": "Li1 V4 O5 F7",
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{
"id": "mp-1206185",
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"structure_string": "Pu1 Ga5 Co1\n1.0\n4.216140 0.000000 0.000000\n0.000000 4.216140 0.000000\n0.000000 0.000000 6.713162\nPu Ga Co\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.000000 0.500000 0.304628 Ga\n0.000000 0.500000 0.695372 Ga\n0.500000 0.000000 0.304628 Ga\n0.500000 0.000000 0.695372 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Co\n",
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]
}