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{
"id": "mp-1190207",
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"structure_string": "Nb6 Fe6 Ge6\n1.0\n0.000000 0.000000 -6.567486\n7.108237 0.000000 0.000000\n-3.554118 -5.629471 3.283743\nNb Fe Ge\n6 6 6\ndirect\n0.897333 0.944410 0.388819 Nb\n0.508514 0.055590 0.611181 Nb\n0.506338 0.532589 0.565178 Nb\n0.941160 0.467411 0.434822 Nb\n0.091209 0.749550 0.999100 Nb\n0.092109 0.250450 0.000900 Nb\n0.251933 0.912824 0.749880 Fe\n0.502053 0.087176 0.250120 Fe\n0.251933 0.337056 0.749880 Fe\n0.502053 0.662944 0.250120 Fe\n0.750509 0.500000 0.000000 Fe\n0.750509 0.000000 0.000000 Fe\n0.172420 0.671731 0.334731 Ge\n0.837689 0.328269 0.665269 Ge\n0.172420 0.162999 0.334731 Ge\n0.837689 0.837001 0.665269 Ge\n0.468214 0.722151 0.944303 Ge\n0.523912 0.277849 0.055697 Ge\n",
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{
"id": "mp-1093869",
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"structure_string": "Mg1 Mo1 Ru2\n1.0\n-4.847582 5.698156 7.771825\n4.847582 -5.698156 7.771825\n4.847582 5.698156 -7.771825\nMg Mo Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mo\n0.000000 0.283138 0.283138 Ru\n0.000000 0.716862 0.716862 Ru\n",
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"volume": 858.7020571320045,
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"formula_full": "Mg1 Mo1 Ru2",
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"updated_at": "2021-11-28T01:36:43.184000Z",
"spacegroup": 71
},
{
"id": "mp-1217727",
"created_at": "2022-09-04T14:44:41.277557Z",
"structure_string": "Tb4 Mn2 Cr2 O12\n1.0\n5.750384 0.000000 0.000000\n0.000000 5.381810 0.000000\n0.000000 5.306561 7.500178\nTb Mn Cr O\n4 2 2 12\ndirect\n0.571472 0.730712 0.750450 Tb\n0.071472 0.269288 0.749550 Tb\n0.428528 0.269288 0.249550 Tb\n0.928528 0.730712 0.250450 Tb\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.813742 0.254028 0.942664 O\n0.313742 0.745972 0.557336 O\n0.195062 0.364890 0.446212 O\n0.695062 0.635110 0.053788 O\n0.186258 0.745972 0.057336 O\n0.686258 0.254028 0.442664 O\n0.804938 0.635110 0.553788 O\n0.304938 0.364890 0.946212 O\n0.960185 0.867392 0.744763 O\n0.460185 0.132608 0.755237 O\n0.039815 0.132608 0.255237 O\n0.539815 0.867392 0.244763 O\n",
"nsites": 20,
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"elements": [
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"O"
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"chemical_system": "Cr-Mn-O-Tb",
"density": 7.451396092984714,
"density_atomic": 0.08616546117357829,
"volume": 232.1115645131925,
"volume_molar": 6.989042567611329,
"formula_full": "Tb4 Mn2 Cr2 O12",
"formula_reduced": "Tb2MnCrO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:41.061000Z",
"spacegroup": 14
},
{
"id": "mp-1187752",
"created_at": "2022-09-04T14:44:41.347379Z",
"structure_string": "U1 Be1 O3\n1.0\n3.579678 0.000000 0.000000\n0.000000 3.579678 0.000000\n0.000000 0.000000 3.579678\nU Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 Be\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"density": 10.680634827670481,
"density_atomic": 0.10900291606010513,
"volume": 45.87033247113277,
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"formula_full": "U1 Be1 O3",
"formula_reduced": "UBeO3",
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"energy_uncorrected": -43.07561949,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:44.826000Z",
"spacegroup": 221
},
{
"id": "mp-1218765",
"created_at": "2022-09-04T14:44:41.357966Z",
"structure_string": "Sr4 Mn2 Cr2 O12\n1.0\n-2.749081 4.765535 -0.002657\n-5.458900 -3.155594 2.276968\n-0.037176 -0.025314 6.703238\nSr Mn Cr O\n4 2 2 12\ndirect\n0.999822 0.001362 0.998343 Sr\n0.999810 0.498271 0.501417 Sr\n0.500439 0.250319 0.249775 Sr\n0.500322 0.749668 0.750278 Sr\n0.497929 0.749878 0.249848 Mn\n0.502163 0.249692 0.749889 Mn\n0.000922 0.500843 0.000933 Cr\n0.000819 0.998679 0.498844 Cr\n0.999775 0.250063 0.250073 O\n0.999997 0.749950 0.749889 O\n0.501227 0.999917 0.000172 O\n0.501163 0.500223 0.499864 O\n0.741826 0.374449 0.874426 O\n0.754194 0.875079 0.375112 O\n0.257366 0.626299 0.126230 O\n0.244049 0.125337 0.625423 O\n0.753929 0.624961 0.124874 O\n0.742577 0.126306 0.625834 O\n0.244590 0.375020 0.875024 O\n0.257080 0.873684 0.373753 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cr-Mn-O-Sr",
"density": 5.414197036562274,
"density_atomic": 0.08621786413275653,
"volume": 231.9704878005839,
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"formula_full": "Sr4 Mn2 Cr2 O12",
"formula_reduced": "Sr2MnCrO6",
"formula_anonymous": "ABC2D6",
"energy": -154.12116799,
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"updated_at": "2021-11-28T01:36:43.175000Z",
"spacegroup": 123
},
{
"id": "mp-1518253",
"created_at": "2022-09-04T14:44:41.181974Z",
"structure_string": "Sr1 Eu1 Hf1 Sn1 O6\n1.0\n0.000000 -4.121428 -4.121428\n4.121428 0.000000 -4.121428\n4.121428 -4.121428 -0.000000\nSr Eu Hf Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.749695 0.250305 0.250305 O\n0.250305 0.749695 0.749695 O\n0.749695 0.250305 0.749695 O\n0.250305 0.749695 0.250305 O\n0.749695 0.749695 0.250305 O\n0.250305 0.250305 0.749695 O\n",
"nsites": 10,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "Eu-Hf-O-Sn-Sr",
"density": 7.504624531939093,
"density_atomic": 0.07142115226373064,
"volume": 140.0145430736524,
"volume_molar": 8.431872868366177,
"formula_full": "Sr1 Eu1 Hf1 Sn1 O6",
"formula_reduced": "SrEuHfSnO6",
"formula_anonymous": "ABCDE6",
"energy": -87.36081262,
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"updated_at": "2021-11-28T01:37:03.599000Z",
"spacegroup": 216
},
{
"id": "mp-763497",
"created_at": "2022-09-04T14:44:47.806514Z",
"structure_string": "Li4 V4 P12 O36\n1.0\n0.000964 0.000066 -7.069064\n5.177906 -8.969586 -0.000635\n-10.360651 -5.984295 2.357819\nLi V P O\n4 4 12 36\ndirect\n0.391902 0.499954 0.249869 Li\n0.142421 0.999945 0.499941 Li\n0.892330 0.499936 0.749940 Li\n0.642116 0.999951 0.000056 Li\n0.511925 0.999754 0.500034 V\n0.261646 0.500106 0.750047 V\n0.761484 0.500135 0.250092 V\n0.011746 0.999823 0.000053 V\n0.377176 0.286766 0.576533 P\n0.126788 0.786807 0.826316 P\n0.877180 0.286735 0.076674 P\n0.626645 0.786783 0.326216 P\n0.160541 0.280109 0.927150 P\n0.910337 0.779861 0.176707 P\n0.660300 0.280340 0.426996 P\n0.410289 0.779972 0.676677 P\n0.266662 0.933012 0.246706 P\n0.017434 0.433419 0.496518 P\n0.766715 0.933002 0.746716 P\n0.517414 0.433300 0.996550 P\n0.226984 0.376094 0.490525 O\n0.976454 0.876315 0.740649 O\n0.727038 0.376023 0.990678 O\n0.476405 0.876368 0.240417 O\n0.075987 0.320930 0.037284 O\n0.825233 0.821367 0.286557 O\n0.575974 0.321030 0.537177 O\n0.325268 0.821558 0.786572 O\n0.137280 0.802246 0.222267 O\n0.887084 0.303208 0.472493 O\n0.637260 0.802308 0.722259 O\n0.387369 0.302925 0.972560 O\n0.584181 0.376492 0.335995 O\n0.335286 0.875958 0.585500 O\n0.084920 0.376425 0.836359 O\n0.835290 0.875790 0.085446 O\n0.572248 0.647806 0.299402 O\n0.323976 0.147499 0.550289 O\n0.072573 0.647825 0.799609 O\n0.823917 0.147441 0.050490 O\n0.511718 0.476268 0.114119 O\n0.260759 0.975650 0.364319 O\n0.011823 0.476338 0.614060 O\n0.760929 0.975689 0.864409 O\n0.967098 0.526766 0.401978 O\n0.716162 0.026371 0.652308 O\n0.467040 0.526643 0.902037 O\n0.216097 0.026422 0.152289 O\n0.896327 0.335208 0.193637 O\n0.646462 0.834418 0.443411 O\n0.396240 0.335185 0.693455 O\n0.146512 0.834442 0.943557 O\n0.883499 0.638645 0.154305 O\n0.634133 0.139035 0.404731 O\n0.383284 0.638776 0.654249 O\n0.134171 0.138825 0.904815 O\n",
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"P",
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],
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"volume": 875.955068237082,
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"formula_full": "Li4 V4 P12 O36",
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{
"id": "mp-1191486",
"created_at": "2022-09-04T14:44:41.260815Z",
"structure_string": "Pr6 Al2 Fe2 S14\n1.0\n5.058573 -8.761705 0.000000\n5.058573 8.761705 0.000000\n0.000000 0.000000 5.994147\nPr Al Fe S\n6 2 2 14\ndirect\n0.768862 0.141202 0.243795 Pr\n0.372340 0.231138 0.243795 Pr\n0.858798 0.627660 0.243795 Pr\n0.231138 0.858798 0.743795 Pr\n0.627660 0.768862 0.743795 Pr\n0.141202 0.372340 0.743795 Pr\n0.666667 0.333333 0.663520 Al\n0.333333 0.666667 0.163520 Al\n0.000000 0.000000 0.023255 Fe\n0.000000 0.000000 0.523255 Fe\n0.857393 0.089239 0.786435 S\n0.231845 0.142607 0.786435 S\n0.910761 0.768155 0.786435 S\n0.142607 0.910761 0.286435 S\n0.768155 0.857393 0.286435 S\n0.089239 0.231845 0.286435 S\n0.901231 0.419613 0.517941 S\n0.518382 0.098769 0.517941 S\n0.580387 0.481618 0.517941 S\n0.098769 0.580387 0.017941 S\n0.481618 0.901231 0.017941 S\n0.419613 0.518382 0.017941 S\n0.666667 0.333333 0.033420 S\n0.333333 0.666667 0.533420 S\n",
"nsites": 24,
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"elements": [
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],
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"volume": 531.3418620583744,
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"formula_full": "Pr6 Al2 Fe2 S14",
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"energy": -155.47571264,
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"spacegroup": 173
},
{
"id": "mp-1521512",
"created_at": "2022-09-04T14:44:41.263131Z",
"structure_string": "Sr2 Nd1 Mn1 O6\n1.0\n-0.000000 -4.195314 -4.195314\n4.195314 -0.000000 -4.195314\n4.195314 -4.195314 0.000000\nSr Nd Mn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 -0.000000 Mn\n0.772282 0.227718 0.227718 O\n0.227718 0.772282 0.772282 O\n0.772282 0.227718 0.772282 O\n0.227718 0.772282 0.227718 O\n0.772282 0.772282 0.227718 O\n0.227718 0.227718 0.772282 O\n",
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"volume": 147.6805869108232,
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"formula_full": "Sr2 Nd1 Mn1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -74.12574719000001,
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"spacegroup": 225
},
{
"id": "mp-1191444",
"created_at": "2022-09-04T14:44:41.268552Z",
"structure_string": "Ba1 Nb6 O17\n1.0\n-1.931423 4.427061 10.657906\n1.931423 -4.427061 10.657906\n1.931423 4.427061 -10.657906\nBa Nb O\n1 6 17\ndirect\n0.000000 0.000000 0.000000 Ba\n0.179568 0.372666 0.806902 Nb\n0.434236 0.627334 0.806902 Nb\n0.565764 0.372666 0.193098 Nb\n0.820432 0.627334 0.193098 Nb\n0.740119 0.240119 0.500000 Nb\n0.259881 0.759881 0.500000 Nb\n0.185758 0.848234 0.337524 O\n0.489290 0.151766 0.337524 O\n0.510710 0.848234 0.662476 O\n0.814242 0.151766 0.662476 O\n0.098845 0.433011 0.665835 O\n0.232824 0.566989 0.665835 O\n0.767176 0.433011 0.334165 O\n0.901155 0.566989 0.334165 O\n0.953982 0.295192 0.658790 O\n0.363598 0.704808 0.658790 O\n0.636402 0.295192 0.341210 O\n0.046018 0.704808 0.341210 O\n0.288248 0.288248 0.000000 O\n0.711752 0.711752 0.000000 O\n0.418369 0.418369 0.000000 O\n0.581631 0.581631 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"volume": 364.5228707301009,
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"formula_full": "Ba1 Nb6 O17",
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{
"id": "mp-1218798",
"created_at": "2022-09-04T14:44:41.288104Z",
"structure_string": "Sr4 Nd2 Fe6 O18\n1.0\n2.788780 4.786563 0.000000\n-2.788780 4.786563 0.000000\n0.000000 0.005102 13.490564\nSr Nd Fe O\n4 2 6 18\ndirect\n0.330591 0.335811 0.416719 Sr\n0.664189 0.669409 0.083281 Sr\n0.335811 0.330591 0.916719 Sr\n0.669409 0.664189 0.583281 Sr\n0.999705 0.000295 0.750000 Nd\n0.000295 0.999705 0.250000 Nd\n0.333895 0.332792 0.665861 Fe\n0.666105 0.667208 0.334139 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.332792 0.333895 0.165861 Fe\n0.667208 0.666105 0.834139 Fe\n0.118583 0.205527 0.088554 O\n0.441875 0.558125 0.750000 O\n0.794473 0.881417 0.411446 O\n0.205527 0.118583 0.588554 O\n0.558125 0.441875 0.250000 O\n0.881417 0.794473 0.911446 O\n0.013875 0.534347 0.255995 O\n0.344961 0.847946 0.920725 O\n0.692799 0.173355 0.594197 O\n0.465653 0.986125 0.244005 O\n0.826645 0.307201 0.905803 O\n0.152054 0.655039 0.579275 O\n0.847946 0.344961 0.420725 O\n0.173355 0.692799 0.094197 O\n0.534347 0.013875 0.755995 O\n0.307201 0.826645 0.405803 O\n0.655039 0.152054 0.079275 O\n0.986125 0.465653 0.744005 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Nd",
"Fe",
"O"
],
"chemical_system": "Fe-Nd-O-Sr",
"density": 5.818597275944798,
"density_atomic": 0.08329580272439054,
"volume": 360.16220528258924,
"volume_molar": 7.22982498881256,
"formula_full": "Sr4 Nd2 Fe6 O18",
"formula_reduced": "Sr2Nd(FeO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -228.4967431,
"energy_per_atom": -7.616558103333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.5947431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0047801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.075000Z",
"spacegroup": 15
},
{
"id": "mp-622618",
"created_at": "2022-09-04T14:44:49.204525Z",
"structure_string": "Ba1 La1 Ni1 Ru1 O6\n1.0\n-2.817785 2.817785 4.053598\n2.817785 -2.817785 4.053598\n2.817785 2.817785 -4.053598\nBa La Ni Ru O\n1 1 1 1 6\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ru\n0.568239 0.977855 0.011910 O\n0.443671 0.431761 0.409616 O\n0.993513 0.493513 0.500000 O\n0.506487 0.006487 0.500000 O\n0.022145 0.034055 0.590384 O\n0.965945 0.556329 0.988090 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"La",
"Ni",
"Ru",
"O"
],
"chemical_system": "Ba-La-Ni-O-Ru",
"density": 6.86179983659348,
"density_atomic": 0.07767542279738612,
"volume": 128.7408505787562,
"volume_molar": 7.752955237473974,
"formula_full": "Ba1 La1 Ni1 Ru1 O6",
"formula_reduced": "BaLaNiRuO6",
"formula_anonymous": "ABCDE6",
"energy": -75.32465318999999,
"energy_per_atom": -7.532465318999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.66165319,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0061727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.972000Z",
"spacegroup": 82
}
]
}