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"results": [
{
"id": "mp-557387",
"created_at": "2022-09-04T14:48:23.567008Z",
"structure_string": "Sr4 Tm2 Nb2 O12\n1.0\n5.906264 0.000000 0.000000\n0.000000 5.939490 0.000000\n0.000000 0.000000 8.355410\nSr Tm Nb O\n4 2 2 12\ndirect\n0.504220 0.980802 0.748381 Sr\n0.004220 0.519198 0.248381 Sr\n0.004220 0.480802 0.751619 Sr\n0.504220 0.019198 0.251619 Sr\n0.003653 0.000000 0.500000 Tm\n0.503653 0.500000 0.000000 Tm\n0.003239 0.000000 0.000000 Nb\n0.503239 0.500000 0.500000 Nb\n0.274208 0.249732 0.508661 O\n0.481921 0.513398 0.739680 O\n0.774208 0.250268 0.008661 O\n0.481921 0.486602 0.260320 O\n0.774208 0.749732 0.991339 O\n0.274208 0.750268 0.491339 O\n0.252305 0.230569 0.995974 O\n0.752305 0.730569 0.504026 O\n0.981921 0.013398 0.760320 O\n0.252305 0.769431 0.004026 O\n0.752305 0.269431 0.495974 O\n0.981921 0.986602 0.239680 O\n",
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{
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"structure_string": "Al4 Bi4 S4 Cl16\n1.0\n-6.064025 6.064025 5.682597\n6.064025 -6.064025 5.682597\n6.064025 6.064025 -5.682597\nAl Bi S Cl\n4 4 4 16\ndirect\n0.590653 0.710927 0.729946 Al\n0.139293 0.409347 0.120274 Al\n0.980981 0.860707 0.270054 Al\n0.289073 0.019019 0.879726 Al\n0.807394 0.215291 0.287911 Bi\n0.784709 0.072621 0.592104 Bi\n0.927379 0.519483 0.712089 Bi\n0.480517 0.192606 0.407896 Bi\n0.011037 0.318108 0.584728 S\n0.733380 0.426310 0.415272 S\n0.573690 0.988963 0.307071 S\n0.681892 0.266620 0.692929 S\n0.834144 0.819180 0.383689 Cl\n0.508825 0.813301 0.588130 Cl\n0.822359 0.767488 0.742266 Cl\n0.180820 0.564510 0.014964 Cl\n0.549545 0.165856 0.985036 Cl\n0.919906 0.177641 0.945129 Cl\n0.025223 0.080094 0.257734 Cl\n0.232512 0.974777 0.054871 Cl\n0.225172 0.920695 0.411870 Cl\n0.079305 0.491175 0.304477 Cl\n0.189364 0.135492 0.783860 Cl\n0.351632 0.405504 0.216140 Cl\n0.186699 0.774828 0.695523 Cl\n0.864508 0.648368 0.053872 Cl\n0.435490 0.450455 0.616311 Cl\n0.594496 0.810636 0.946128 Cl\n",
"nsites": 28,
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"elements": [
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"S",
"Cl"
],
"chemical_system": "Al-Bi-Cl-S",
"density": 3.256818015369465,
"density_atomic": 0.03349879739202902,
"volume": 835.8509015210963,
"volume_molar": 17.977184940474785,
"formula_full": "Al4 Bi4 S4 Cl16",
"formula_reduced": "AlBiSCl4",
"formula_anonymous": "ABCD4",
"energy": -120.91868809,
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"updated_at": "2021-11-28T01:39:25.336000Z",
"spacegroup": 82
},
{
"id": "mp-1080124",
"created_at": "2022-09-04T14:48:23.582516Z",
"structure_string": "Cd2 Cl8\n1.0\n3.695967 -10.509016 0.000000\n3.695967 10.509016 0.000000\n0.000000 0.000000 7.508897\nCd Cl\n2 8\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.734501 0.765499 0.250000 Cl\n0.765499 0.734501 0.750000 Cl\n0.265499 0.234501 0.750000 Cl\n0.234501 0.265499 0.250000 Cl\n0.385589 0.614411 0.547617 Cl\n0.614411 0.385589 0.452383 Cl\n0.114411 0.885589 0.047617 Cl\n0.885589 0.114411 0.952383 Cl\n",
"nsites": 10,
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"density": 1.4474302727045822,
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"volume": 583.3057814100468,
"volume_molar": 35.12749521773094,
"formula_full": "Cd2 Cl8",
"formula_reduced": "CdCl4",
"formula_anonymous": "AB4",
"energy": -23.05303583,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:27.334000Z",
"spacegroup": 64
},
{
"id": "mp-1178864",
"created_at": "2022-09-04T14:48:23.584381Z",
"structure_string": "V2 Br6 O12\n1.0\n4.621177 0.000000 0.000000\n0.000000 6.023571 0.000000\n0.000000 1.009862 12.304030\nV Br O\n2 6 12\ndirect\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 Br\n0.000000 0.500000 0.500000 Br\n0.624163 0.183000 0.689327 Br\n0.124163 0.817000 0.810673 Br\n0.375837 0.817000 0.310673 Br\n0.875837 0.183000 0.189327 Br\n0.446051 0.646243 0.853488 O\n0.946051 0.353757 0.646512 O\n0.553949 0.353757 0.146512 O\n0.053949 0.646243 0.353488 O\n0.394201 0.272440 0.452926 O\n0.894201 0.727560 0.047074 O\n0.605799 0.727560 0.547074 O\n0.105799 0.272440 0.952926 O\n0.103048 0.932384 0.526059 O\n0.603048 0.067616 0.973941 O\n0.896952 0.067616 0.473941 O\n0.396952 0.932384 0.026059 O\n",
"nsites": 20,
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"elements": [
"V",
"Br",
"O"
],
"chemical_system": "Br-O-V",
"density": 3.7492377144971827,
"density_atomic": 0.058395042303658565,
"volume": 342.4948285164092,
"volume_molar": 10.31276033448939,
"formula_full": "V2 Br6 O12",
"formula_reduced": "V(BrO2)3",
"formula_anonymous": "AB3C6",
"energy": -91.90806072,
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"total_magnetization": 9.9e-06,
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"updated_at": "2021-11-28T01:39:06.082000Z",
"spacegroup": 14
},
{
"id": "mp-1186344",
"created_at": "2022-09-04T14:48:23.586361Z",
"structure_string": "Np1 Sc1 Ru2\n1.0\n0.000000 3.279097 3.279097\n3.279097 0.000000 3.279097\n3.279097 3.279097 0.000000\nNp Sc Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Np\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
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"elements": [
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"Sc",
"Ru"
],
"chemical_system": "Np-Ru-Sc",
"density": 11.39955046282779,
"density_atomic": 0.056724046462591056,
"volume": 70.5168310345765,
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"formula_full": "Np1 Sc1 Ru2",
"formula_reduced": "NpScRu2",
"formula_anonymous": "ABC2",
"energy": -38.29772999,
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"updated_at": "2021-11-28T01:38:57.679000Z",
"spacegroup": 225
},
{
"id": "mp-675293",
"created_at": "2022-09-04T14:48:23.587875Z",
"structure_string": "Yb2 Y4 S8\n1.0\n-4.180701 4.180701 4.163535\n4.180701 -4.180701 4.163535\n4.180701 4.180701 -4.163535\nYb Y S\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.997579 0.375000 0.122579 Y\n0.625000 0.747579 0.622579 Y\n0.252421 0.875000 0.877421 Y\n0.125000 0.002421 0.377421 Y\n0.879932 0.629466 0.894718 S\n0.370534 0.265251 0.250466 S\n0.235215 0.484749 0.605282 S\n0.370068 0.764785 0.249534 S\n0.879466 0.629932 0.394718 S\n0.515251 0.120534 0.750466 S\n0.734749 0.985215 0.105282 S\n0.014785 0.120068 0.749534 S\n",
"nsites": 14,
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"elements": [
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"Y",
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],
"chemical_system": "S-Y-Yb",
"density": 5.466324909702062,
"density_atomic": 0.04809585038363151,
"volume": 291.0854031757515,
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"formula_full": "Yb2 Y4 S8",
"formula_reduced": "Yb(YS2)2",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:39:31.944000Z",
"spacegroup": 122
},
{
"id": "mp-1079706",
"created_at": "2022-09-04T14:48:23.594094Z",
"structure_string": "Ti5 Al2 C3\n1.0\n16.230535 -1.536568 0.000000\n16.230535 1.536568 0.000000\n16.085066 0.000000 2.657436\nTi Al C\n5 2 3\ndirect\n0.500000 0.500000 0.500000 Ti\n0.215194 0.215194 0.215194 Ti\n0.309849 0.309849 0.309849 Ti\n0.690151 0.690151 0.690151 Ti\n0.784806 0.784806 0.784806 Ti\n0.403902 0.403902 0.403902 Al\n0.596098 0.596098 0.596098 Al\n0.139978 0.139978 0.139978 C\n0.860022 0.860022 0.860022 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 10,
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"elements": [
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"density": 4.12575272866118,
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"volume": 132.5492973080721,
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"formula_full": "Ti5 Al2 C3",
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"energy": -82.03722387,
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{
"id": "mp-774500",
"created_at": "2022-09-04T14:48:23.596043Z",
"structure_string": "Li20 Ni4 O16\n1.0\n-0.000028 0.000044 4.779784\n6.669465 6.669443 0.000020\n-6.141826 6.141812 0.000078\nLi Ni O\n20 4 16\ndirect\n0.750001 0.732217 0.249999 Li\n0.750001 0.232174 0.749998 Li\n0.250003 0.732179 0.750000 Li\n0.250002 0.232212 0.250001 Li\n0.775632 0.496017 0.454462 Li\n0.775630 0.996015 0.954509 Li\n0.724372 0.496015 0.045539 Li\n0.724375 0.996012 0.545492 Li\n0.224377 0.496013 0.954508 Li\n0.224370 0.996010 0.454460 Li\n0.275630 0.496017 0.545491 Li\n0.275637 0.996013 0.045538 Li\n0.694008 0.248040 0.035755 Li\n0.694041 0.748039 0.535718 Li\n0.194043 0.248034 0.964279 Li\n0.194005 0.748040 0.464242 Li\n0.305994 0.748041 0.035760 Li\n0.305955 0.248036 0.535723 Li\n0.805959 0.748039 0.964278 Li\n0.805989 0.248038 0.464241 Li\n0.249962 0.005685 0.750006 Ni\n0.749991 0.505691 0.750009 Ni\n0.249985 0.505715 0.250006 Ni\n0.750013 0.005684 0.249994 Ni\n0.976943 0.618046 0.621645 O\n0.977078 0.118139 0.121658 O\n0.477049 0.618120 0.378331 O\n0.476965 0.118057 0.878356 O\n0.022954 0.618120 0.121666 O\n0.023036 0.118059 0.621641 O\n0.523062 0.618047 0.878355 O\n0.522927 0.118135 0.378341 O\n0.415584 0.376893 0.111180 O\n0.415659 0.876898 0.611217 O\n0.915679 0.376885 0.888787 O\n0.915522 0.876952 0.388822 O\n0.584479 0.876954 0.111179 O\n0.584326 0.376885 0.611211 O\n0.084347 0.876897 0.888783 O\n0.084415 0.376894 0.388819 O\n",
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{
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"structure_string": "U2 I8\n1.0\n4.460534 7.518210 0.000000\n-4.460534 7.518210 0.000000\n0.000000 0.272699 7.689551\nU I\n2 8\ndirect\n0.143315 0.856685 0.250000 U\n0.856685 0.143315 0.750000 U\n0.999616 0.775103 0.927836 I\n0.224897 0.000384 0.572164 I\n0.000384 0.224897 0.072164 I\n0.775103 0.999616 0.427836 I\n0.486913 0.760398 0.110265 I\n0.239602 0.513087 0.389735 I\n0.513087 0.239602 0.889735 I\n0.760398 0.486913 0.610265 I\n",
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{
"id": "mp-9565",
"created_at": "2022-09-04T14:48:23.607145Z",
"structure_string": "Ca1 Mg2 Sb2\n1.0\n2.346530 -4.064308 0.000000\n2.346530 4.064308 0.000000\n0.000000 0.000000 7.586284\nCa Mg Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.368831 Mg\n0.333333 0.666667 0.631169 Mg\n0.333333 0.666667 0.244182 Sb\n0.666667 0.333333 0.755818 Sb\n",
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{
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"structure_string": "Li8 La4 Ti1 Nb7 O28\n1.0\n3.999173 4.002531 0.000000\n-3.999173 4.002531 0.000000\n0.000000 0.008666 18.450941\nLi La Ti Nb O\n8 4 1 7 28\ndirect\n0.996652 0.996652 0.761247 Li\n0.504762 0.995874 0.746142 Li\n0.999143 0.999143 0.236787 Li\n0.500946 0.999035 0.251469 Li\n0.995874 0.504762 0.746142 Li\n0.506689 0.506689 0.732287 Li\n0.999035 0.500946 0.251469 Li\n0.501237 0.501237 0.265415 Li\n0.759794 0.759794 0.999876 La\n0.260947 0.741587 0.505775 La\n0.741587 0.260947 0.505775 La\n0.240223 0.240223 0.999882 La\n0.751781 0.751781 0.615501 Ti\n0.752212 0.752212 0.386599 Nb\n0.252322 0.747673 0.884073 Nb\n0.252265 0.747642 0.115567 Nb\n0.747673 0.252322 0.884073 Nb\n0.747642 0.252265 0.115567 Nb\n0.247948 0.247948 0.615910 Nb\n0.248034 0.248034 0.384988 Nb\n0.999670 0.999670 0.880580 O\n0.500058 0.999915 0.904601 O\n0.999247 0.999247 0.584515 O\n0.500886 0.998222 0.596957 O\n0.000317 0.000317 0.417074 O\n0.499341 0.000422 0.402556 O\n0.999890 0.999890 0.120010 O\n0.499983 0.999959 0.095801 O\n0.198966 0.801032 0.000141 O\n0.771319 0.771319 0.713730 O\n0.773354 0.773354 0.283300 O\n0.273774 0.726116 0.782360 O\n0.273690 0.726031 0.217575 O\n0.699016 0.699016 0.499630 O\n0.500078 0.500078 0.917531 O\n0.999915 0.500058 0.904601 O\n0.998222 0.500886 0.596957 O\n0.500815 0.500815 0.617541 O\n0.999959 0.499983 0.095801 O\n0.499972 0.499972 0.082674 O\n0.000422 0.499341 0.402556 O\n0.499342 0.499342 0.378747 O\n0.299198 0.299198 0.499848 O\n0.726116 0.273774 0.782360 O\n0.726031 0.273690 0.217575 O\n0.226954 0.226954 0.717965 O\n0.225670 0.225670 0.282329 O\n0.801032 0.198966 0.000141 O\n",
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"elements": [
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],
"chemical_system": "La-Li-Nb-O-Ti",
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"density_atomic": 0.08126205965119193,
"volume": 590.6815579870175,
"volume_molar": 7.410765596945671,
"formula_full": "Li8 La4 Ti1 Nb7 O28",
"formula_reduced": "Li8La4TiNb7O28",
"formula_anonymous": "AB4C7D8E28",
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"energy_uncorrected": -383.43521731,
"band_gap": 0.0,
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"total_magnetization": 0.0156139,
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"updated_at": "2021-11-28T01:39:21.941000Z",
"spacegroup": 8
},
{
"id": "mp-1041467",
"created_at": "2022-09-04T14:48:23.618196Z",
"structure_string": "Ca4 Fe8 Cu8 O32\n1.0\n8.666019 0.000000 0.000000\n0.000000 6.500907 0.000000\n0.000000 0.831072 12.130158\nCa Fe Cu O\n4 8 8 32\ndirect\n0.169356 0.152811 0.024017 Ca\n0.830644 0.847189 0.975983 Ca\n0.669356 0.847189 0.475983 Ca\n0.330644 0.152811 0.524017 Ca\n0.463159 0.086880 0.830506 Fe\n0.036841 0.086880 0.330506 Fe\n0.101292 0.600488 0.134920 Fe\n0.963159 0.913120 0.669494 Fe\n0.898708 0.399512 0.865080 Fe\n0.601292 0.399512 0.365080 Fe\n0.398708 0.600488 0.634920 Fe\n0.536841 0.913120 0.169494 Fe\n0.194448 0.734408 0.880299 Cu\n0.040938 0.397706 0.638586 Cu\n0.959062 0.602294 0.361414 Cu\n0.805552 0.265592 0.119701 Cu\n0.305552 0.734408 0.380299 Cu\n0.459062 0.397706 0.138586 Cu\n0.694448 0.265592 0.619701 Cu\n0.540938 0.602294 0.861414 Cu\n0.224982 0.002349 0.376068 O\n0.994286 0.670921 0.609715 O\n0.597118 0.196997 0.483709 O\n0.097118 0.803003 0.016291 O\n0.275018 0.002349 0.876068 O\n0.775018 0.997651 0.623932 O\n0.089555 0.122032 0.625100 O\n0.895040 0.524839 0.122127 O\n0.604960 0.524839 0.622127 O\n0.860138 0.335404 0.714656 O\n0.360138 0.664596 0.785344 O\n0.104960 0.475161 0.877873 O\n0.910445 0.877968 0.374900 O\n0.512006 0.858117 0.309659 O\n0.236216 0.445516 0.591203 O\n0.263784 0.445516 0.091203 O\n0.012006 0.141883 0.190341 O\n0.395040 0.475161 0.377873 O\n0.487994 0.141883 0.690341 O\n0.402882 0.803003 0.516291 O\n0.505714 0.670921 0.109715 O\n0.139862 0.664596 0.285344 O\n0.724982 0.997651 0.123932 O\n0.410445 0.122032 0.125100 O\n0.902882 0.196997 0.983709 O\n0.736216 0.554484 0.908797 O\n0.005714 0.329079 0.390285 O\n0.494286 0.329079 0.890285 O\n0.589555 0.877968 0.874900 O\n0.763784 0.554484 0.408797 O\n0.639862 0.335404 0.214656 O\n0.987994 0.858117 0.809659 O\n",
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"elements": [
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"Fe",
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],
"chemical_system": "Ca-Cu-Fe-O",
"density": 3.9544757077663895,
"density_atomic": 0.07609275279784908,
"volume": 683.3765120595018,
"volume_molar": 7.914210668654149,
"formula_full": "Ca4 Fe8 Cu8 O32",
"formula_reduced": "CaFe2(CuO4)2",
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"total_magnetization": 32.0023835,
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"updated_at": "2021-11-28T01:39:31.886000Z",
"spacegroup": 14
}
]
}