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{
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{
"id": "mp-1225624",
"created_at": "2022-09-04T14:48:31.266068Z",
"structure_string": "Eu2 Mg1 Ga3\n1.0\n2.354877 5.471975 0.000000\n-2.354877 5.471975 0.000000\n0.000000 5.276825 5.543341\nEu Mg Ga\n2 1 3\ndirect\n0.953300 0.953300 0.798477 Eu\n0.045785 0.045785 0.201664 Eu\n0.336237 0.336237 0.597836 Mg\n0.669248 0.669248 0.397725 Ga\n0.654176 0.654176 0.788965 Ga\n0.341253 0.341253 0.215334 Ga\n",
"nsites": 6,
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"formula_full": "Eu2 Mg1 Ga3",
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{
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"created_at": "2022-09-04T14:48:31.270684Z",
"structure_string": "Sr4 Y4 Co4 O16\n1.0\n-3.754474 3.761174 0.003377\n-1.879605 1.883055 6.245512\n7.707212 7.714998 0.003233\nSr Y Co O\n4 4 4 16\ndirect\n0.856018 0.291797 0.254897 Sr\n0.360839 0.291372 0.495825 Sr\n0.851746 0.294061 0.750404 Sr\n0.346095 0.294083 0.999217 Sr\n0.657672 0.718618 0.512728 Y\n0.154118 0.717717 0.737151 Y\n0.620256 0.716131 0.011887 Y\n0.124976 0.716593 0.238645 Y\n0.993966 0.000983 0.000917 Co\n0.502625 0.996839 0.251582 Co\n0.006773 0.995526 0.498433 Co\n0.496097 0.004028 0.750492 Co\n0.710672 0.663666 0.212020 O\n0.144381 0.663875 0.536200 O\n0.628247 0.672906 0.720003 O\n0.194203 0.672925 0.030440 O\n0.818236 0.370275 0.483867 O\n0.319060 0.358589 0.765443 O\n0.814759 0.361651 0.983376 O\n0.320594 0.368683 0.266715 O\n0.289816 0.925179 0.376262 O\n0.756787 0.009579 0.624342 O\n0.248654 0.968189 0.876590 O\n0.742759 0.015520 0.121948 O\n0.774742 0.953698 0.373427 O\n0.247849 0.013704 0.623442 O\n0.764735 0.935583 0.873096 O\n0.253320 0.008230 0.130649 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Y",
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"O"
],
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"density": 5.496797337206151,
"density_atomic": 0.07737928511722189,
"volume": 361.85395041557695,
"volume_molar": 7.782626514159518,
"formula_full": "Sr4 Y4 Co4 O16",
"formula_reduced": "SrYCoO4",
"formula_anonymous": "ABCD4",
"energy": -216.57522153,
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"energy_uncorrected": -199.03122153,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.423000Z",
"spacegroup": 1
},
{
"id": "mp-999079",
"created_at": "2022-09-04T14:48:31.277573Z",
"structure_string": "Ti2 Al1 Cu1\n1.0\n0.000000 3.153677 3.153677\n3.153677 0.000000 3.153677\n3.153677 3.153677 0.000000\nTi Al Cu\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 4,
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"elements": [
"Ti",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Ti",
"density": 4.93049650821584,
"density_atomic": 0.0637644126052017,
"volume": 62.7309158286466,
"volume_molar": 9.444360128095546,
"formula_full": "Ti2 Al1 Cu1",
"formula_reduced": "Ti2AlCu",
"formula_anonymous": "ABC2",
"energy": -23.86366241,
"energy_per_atom": -5.9659156025,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -23.86366241,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:40:01.203000Z",
"spacegroup": 216
},
{
"id": "mp-1183192",
"created_at": "2022-09-04T14:48:31.278661Z",
"structure_string": "Ac1 Yb1 Tl2\n1.0\n0.000000 4.035716 4.035716\n4.035716 0.000000 4.035716\n4.035716 4.035716 0.000000\nAc Yb Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Yb\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n",
"nsites": 4,
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"elements": [
"Ac",
"Yb",
"Tl"
],
"chemical_system": "Ac-Tl-Yb",
"density": 10.216496685803568,
"density_atomic": 0.030427635549583484,
"volume": 131.45944230473586,
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"formula_full": "Ac1 Yb1 Tl2",
"formula_reduced": "AcYbTl2",
"formula_anonymous": "ABC2",
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"energy_uncorrected": -12.06347375,
"band_gap": 0.0,
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"total_magnetization": 0.0027917,
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"updated_at": "2021-11-28T01:39:56.022000Z",
"spacegroup": 225
},
{
"id": "mp-989634",
"created_at": "2022-09-04T14:48:31.283676Z",
"structure_string": "Ca4 Tc4 N12\n1.0\n4.957130 5.492830 0.000000\n-4.957130 5.492830 0.000000\n0.000000 2.208382 5.835505\nCa Tc N\n4 4 12\ndirect\n0.304220 0.695780 0.250000 Ca\n0.086160 0.913840 0.750000 Ca\n0.913840 0.086160 0.250000 Ca\n0.695780 0.304220 0.750000 Ca\n0.799870 0.621890 0.269610 Tc\n0.621890 0.799870 0.769610 Tc\n0.378110 0.200130 0.230390 Tc\n0.200130 0.378110 0.730390 Tc\n0.653580 0.648280 0.555330 N\n0.227720 0.007540 0.337990 N\n0.648280 0.653580 0.055330 N\n0.351720 0.346420 0.944670 N\n0.610680 0.121560 0.170250 N\n0.007540 0.227720 0.837990 N\n0.346420 0.351720 0.444670 N\n0.992460 0.772280 0.162010 N\n0.772280 0.992460 0.662010 N\n0.121560 0.610680 0.670250 N\n0.389320 0.878440 0.829750 N\n0.878440 0.389320 0.329750 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Tc",
"N"
],
"chemical_system": "Ca-N-Tc",
"density": 3.76429206575902,
"density_atomic": 0.06293541322641924,
"volume": 317.7861076091947,
"volume_molar": 9.568763357975389,
"formula_full": "Ca4 Tc4 N12",
"formula_reduced": "CaTcN3",
"formula_anonymous": "ABC3",
"energy": -160.99378310999998,
"energy_per_atom": -8.0496891555,
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"band_gap": 1.4065,
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"updated_at": "2021-11-28T01:39:56.514000Z",
"spacegroup": 15
},
{
"id": "mp-1184170",
"created_at": "2022-09-04T14:48:31.289275Z",
"structure_string": "Dy2 In1 Ag1\n1.0\n0.000000 3.718284 3.718284\n3.718284 0.000000 3.718284\n3.718284 3.718284 0.000000\nDy In Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Dy\n0.750000 0.750000 0.750000 Dy\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Dy",
"In",
"Ag"
],
"chemical_system": "Ag-Dy-In",
"density": 8.845517102544786,
"density_atomic": 0.03890472252535898,
"volume": 102.81528154821588,
"volume_molar": 15.479202444059668,
"formula_full": "Dy2 In1 Ag1",
"formula_reduced": "Dy2InAg",
"formula_anonymous": "ABC2",
"energy": -16.38832696,
"energy_per_atom": -4.09708174,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -16.38832696,
"band_gap": 0.0,
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"total_magnetization": 6.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:55.146000Z",
"spacegroup": 225
},
{
"id": "mp-1194736",
"created_at": "2022-09-04T14:48:31.292441Z",
"structure_string": "Na10 Mn6 S8 O32 F8\n1.0\n-0.010283 -0.013886 9.106094\n6.341506 6.759796 -1.357578\n-7.035408 6.754993 0.256764\nNa Mn S O F\n10 6 8 32 8\ndirect\n0.000000 0.250000 0.750001 Na\n0.999999 0.750000 0.250000 Na\n0.018109 0.851308 0.886809 Na\n0.018110 0.351308 0.386809 Na\n0.981891 0.148693 0.113190 Na\n0.981890 0.648691 0.613188 Na\n0.339361 0.377156 0.116905 Na\n0.339364 0.877152 0.616904 Na\n0.660636 0.622846 0.883093 Na\n0.660637 0.122847 0.383094 Na\n0.000043 0.499961 0.000021 Mn\n0.357011 0.283738 0.555734 Mn\n0.642980 0.716258 0.444274 Mn\n0.999997 0.000034 0.499964 Mn\n0.357022 0.783743 0.055731 Mn\n0.642986 0.216245 0.944291 Mn\n0.298184 0.588954 0.366296 S\n0.298186 0.088954 0.866290 S\n0.701814 0.411045 0.633704 S\n0.701814 0.911046 0.133709 S\n0.280621 0.546533 0.798714 S\n0.280621 0.046546 0.298721 S\n0.719373 0.453461 0.201289 S\n0.719376 0.953456 0.701279 S\n0.217487 0.661984 0.729660 O\n0.217490 0.161977 0.229662 O\n0.782512 0.338019 0.270337 O\n0.782510 0.838024 0.770337 O\n0.315152 0.434558 0.392935 O\n0.315156 0.934551 0.892944 O\n0.684847 0.565443 0.607064 O\n0.684844 0.065450 0.107056 O\n0.337142 0.618326 0.218335 O\n0.337142 0.118318 0.718340 O\n0.662859 0.381674 0.781666 O\n0.662858 0.881683 0.281660 O\n0.599500 0.811706 0.047484 O\n0.599507 0.311701 0.547486 O\n0.400497 0.188295 0.952515 O\n0.400491 0.688300 0.452515 O\n0.349724 0.453776 0.704118 O\n0.349729 0.953762 0.204104 O\n0.650275 0.546225 0.295881 O\n0.650270 0.046238 0.795894 O\n0.154446 0.445505 0.873522 O\n0.154448 0.945497 0.373519 O\n0.845547 0.554502 0.126482 O\n0.845550 0.054504 0.626482 O\n0.388944 0.605552 0.904137 O\n0.388944 0.105543 0.404132 O\n0.611057 0.394450 0.095860 O\n0.611055 0.894458 0.595866 O\n0.141324 0.107808 0.898403 O\n0.141323 0.607814 0.398404 O\n0.858676 0.892192 0.101596 O\n0.858676 0.392187 0.601597 O\n0.918552 0.601265 0.859343 F\n0.918555 0.101257 0.359350 F\n0.081439 0.398744 0.140647 F\n0.081448 0.898737 0.640657 F\n0.121597 0.709756 0.047482 F\n0.121587 0.209755 0.547485 F\n0.878401 0.290244 0.952517 F\n0.878411 0.790245 0.452515 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
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"Mn",
"S",
"O",
"F"
],
"chemical_system": "F-Mn-Na-O-S",
"density": 2.9864606998208867,
"density_atomic": 0.07777174802165264,
"volume": 822.9209401617356,
"volume_molar": 7.7433527125086075,
"formula_full": "Na10 Mn6 S8 O32 F8",
"formula_reduced": "Na5Mn3S4(O4F)4",
"formula_anonymous": "A3B4C4D5E16",
"energy": -421.80205782,
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"updated_at": "2021-11-28T01:39:57.731000Z",
"spacegroup": 2
},
{
"id": "mp-1177915",
"created_at": "2022-09-04T14:48:31.293917Z",
"structure_string": "Li4 Mn6 P10 O36\n1.0\n0.000000 4.868154 0.000000\n-12.517676 2.434078 -0.137065\n-0.642297 0.000000 12.564312\nLi Mn P O\n4 6 10 36\ndirect\n0.511290 0.687825 0.864736 Li\n0.800885 0.687825 0.364736 Li\n0.199115 0.312175 0.635264 Li\n0.488710 0.312175 0.135264 Li\n0.170254 0.603643 0.620270 Mn\n0.226103 0.603643 0.120270 Mn\n0.773897 0.396357 0.879730 Mn\n0.829746 0.396357 0.379730 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.066543 0.863733 0.587680 P\n0.069725 0.863733 0.087680 P\n0.157260 0.549659 0.872188 P\n0.293080 0.549659 0.372188 P\n0.706920 0.450341 0.627812 P\n0.842740 0.450341 0.127812 P\n0.930275 0.136267 0.912320 P\n0.933457 0.136267 0.412320 P\n0.735280 0.000000 0.750000 P\n0.264720 0.000000 0.250000 P\n0.613666 0.938055 0.836177 O\n0.223077 0.911825 0.997291 O\n0.448280 0.938055 0.336177 O\n0.996523 0.924550 0.695406 O\n0.865099 0.911825 0.497291 O\n0.078927 0.924550 0.195406 O\n0.367970 0.869613 0.560018 O\n0.762417 0.869613 0.060018 O\n0.022672 0.750576 0.619025 O\n0.226751 0.750576 0.119025 O\n0.230266 0.618495 0.964105 O\n0.234648 0.616737 0.773850 O\n0.151239 0.618495 0.464105 O\n0.148615 0.616737 0.273850 O\n0.755093 0.565255 0.623833 O\n0.835695 0.546900 0.874362 O\n0.679652 0.565255 0.123833 O\n0.617405 0.546900 0.374362 O\n0.382595 0.453100 0.625638 O\n0.320348 0.434745 0.876167 O\n0.164305 0.453100 0.125638 O\n0.244907 0.434745 0.376167 O\n0.851385 0.383263 0.726150 O\n0.848761 0.381505 0.535895 O\n0.765352 0.383263 0.226150 O\n0.769734 0.381505 0.035895 O\n0.773249 0.249424 0.880975 O\n0.977328 0.249424 0.380975 O\n0.237583 0.130387 0.939982 O\n0.632030 0.130387 0.439982 O\n0.921073 0.075450 0.804594 O\n0.134901 0.088175 0.502709 O\n0.003477 0.075450 0.304594 O\n0.551720 0.061945 0.663823 O\n0.776923 0.088175 0.002709 O\n0.386334 0.061945 0.163823 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 2.6945627482362418,
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"volume": 766.0722990809877,
"volume_molar": 8.238205745361654,
"formula_full": "Li4 Mn6 P10 O36",
"formula_reduced": "Li2Mn3P5O18",
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"energy": -434.10924977,
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"updated_at": "2021-11-28T01:40:00.288000Z",
"spacegroup": 15
},
{
"id": "mp-1021317",
"created_at": "2022-09-04T14:48:31.295857Z",
"structure_string": "Sr2 Li2 Mg12\n1.0\n5.322578 0.000000 0.000000\n0.000000 6.601897 0.000000\n0.000000 0.000000 11.955821\nSr Li Mg\n2 2 12\ndirect\n0.500000 0.500000 0.170769 Sr\n0.500000 0.000000 0.670769 Sr\n0.500000 0.000000 0.163488 Li\n0.500000 0.500000 0.663488 Li\n0.500000 0.256092 0.421600 Mg\n0.500000 0.743908 0.421600 Mg\n0.000000 0.764201 0.076299 Mg\n0.000000 0.235799 0.076299 Mg\n0.000000 0.000000 0.328207 Mg\n0.000000 0.500000 0.341733 Mg\n0.500000 0.756092 0.921600 Mg\n0.500000 0.243908 0.921600 Mg\n0.000000 0.264201 0.576299 Mg\n0.000000 0.735799 0.576299 Mg\n0.000000 0.500000 0.828207 Mg\n0.000000 0.000000 0.841733 Mg\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Li-Mg-Sr",
"density": 1.9003216404919445,
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"volume": 420.11692994845174,
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"formula_full": "Sr2 Li2 Mg12",
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"spacegroup": 38
},
{
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{
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}