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{
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{
"id": "mp-1522395",
"created_at": "2022-09-04T14:48:14.180999Z",
"structure_string": "Ba2 Sr2 Nd2 Nb2 O12\n1.0\n6.042649 -0.006292 0.018720\n-0.002782 6.093176 -0.019529\n0.031029 -0.023581 8.566325\nBa Sr Nd Nb O\n2 2 2 2 12\ndirect\n0.994903 0.026658 0.250544 Ba\n0.005097 0.973342 0.749456 Ba\n0.509278 0.534792 0.252376 Sr\n0.490722 0.465208 0.747624 Sr\n0.500000 -0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.500000 0.000000 Nb\n0.500000 -0.000000 0.500000 Nb\n0.198267 0.236368 0.961615 O\n0.310538 0.729397 0.549116 O\n0.801733 0.763632 0.038385 O\n0.689462 0.270603 0.450884 O\n0.263780 0.696573 0.950034 O\n0.232971 0.195696 0.527614 O\n0.736220 0.303427 0.049966 O\n0.767029 0.804304 0.472386 O\n0.432694 0.956336 0.269919 O\n0.089009 0.496049 0.230097 O\n0.567306 0.043664 0.730081 O\n0.910991 0.503951 0.769903 O\n",
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{
"id": "mp-1093598",
"created_at": "2022-09-04T14:48:14.182334Z",
"structure_string": "Y2 Ir1 Pt1\n1.0\n-5.099371 5.934364 8.387435\n5.099371 -5.934364 8.387435\n5.099371 5.934364 -8.387435\nY Ir Pt\n2 1 1\ndirect\n0.000000 0.243244 0.243244 Y\n0.000000 0.756756 0.756756 Y\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Pt\n",
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"elements": [
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"density": 0.9242814029016468,
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"volume": 1015.2662516370681,
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"formula_full": "Y2 Ir1 Pt1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:40:06.237000Z",
"spacegroup": 71
},
{
"id": "mp-1044443",
"created_at": "2022-09-04T14:48:14.220404Z",
"structure_string": "Ca2 Pr2 Sb4 O12\n1.0\n5.774777 0.000000 0.000000\n0.000000 6.093257 0.000000\n0.000000 0.000000 8.361254\nCa Pr Sb O\n2 2 4 12\ndirect\n0.487672 0.194548 0.000000 Ca\n0.987672 0.805452 0.500000 Ca\n0.023892 0.686882 0.000000 Pr\n0.523892 0.313118 0.500000 Pr\n0.007785 0.242696 0.753631 Sb\n0.007785 0.242696 0.246369 Sb\n0.507785 0.757304 0.253631 Sb\n0.507785 0.757304 0.746369 Sb\n0.133923 0.188848 0.500000 O\n0.183185 0.949593 0.816092 O\n0.183185 0.949593 0.183908 O\n0.297715 0.441024 0.183810 O\n0.297715 0.441024 0.816190 O\n0.377144 0.695176 0.500000 O\n0.633923 0.811152 0.000000 O\n0.683185 0.050407 0.683908 O\n0.683185 0.050407 0.316092 O\n0.797715 0.558976 0.683810 O\n0.797715 0.558976 0.316190 O\n0.877144 0.304824 0.000000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-O-Pr-Sb",
"density": 5.875507792006976,
"density_atomic": 0.0679788580509346,
"volume": 294.20911991511497,
"volume_molar": 8.85884366502271,
"formula_full": "Ca2 Pr2 Sb4 O12",
"formula_reduced": "CaPr(SbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -139.36954895,
"energy_per_atom": -6.9684774475,
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"updated_at": "2021-11-28T01:38:44.515000Z",
"spacegroup": 31
},
{
"id": "mp-1389167",
"created_at": "2022-09-04T14:48:14.228271Z",
"structure_string": "Mg1 Cr4 O8\n1.0\n1.489531 7.076284 0.000000\n-1.489531 7.076284 0.000000\n0.000000 6.104914 7.121192\nMg Cr O\n1 4 8\ndirect\n0.665756 0.665756 0.801124 Mg\n0.366194 0.366194 0.436372 Cr\n0.859234 0.859234 0.793221 Cr\n0.158973 0.158973 0.163445 Cr\n0.650488 0.650488 0.504072 Cr\n0.142487 0.142487 0.383339 O\n0.544098 0.544098 0.244479 O\n0.466910 0.466910 0.715747 O\n0.858310 0.858310 0.588146 O\n0.832408 0.832408 0.341150 O\n0.214102 0.214102 0.900722 O\n0.165619 0.165619 0.648295 O\n0.780009 0.780009 0.049243 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Cr-Mg-O",
"density": 3.985265915311031,
"density_atomic": 0.08659760092778104,
"volume": 150.11963219213754,
"volume_molar": 6.954165814619073,
"formula_full": "Mg1 Cr4 O8",
"formula_reduced": "MgCr4O8",
"formula_anonymous": "AB4C8",
"energy": -108.91578227,
"energy_per_atom": -8.378137097692306,
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"updated_at": "2021-11-28T01:38:41.260000Z",
"spacegroup": 8
},
{
"id": "mp-1027862",
"created_at": "2022-09-04T14:48:14.232300Z",
"structure_string": "Mg14 Fe1 Sb1\n1.0\n6.249621 -0.022239 0.000000\n-3.144070 5.445688 0.000000\n0.000000 0.000000 10.089090\nMg Fe Sb\n14 1 1\ndirect\n0.167393 0.333696 0.625000 Mg\n0.170595 0.835297 0.625000 Mg\n0.671936 0.336825 0.125000 Mg\n0.666257 0.330178 0.625000 Mg\n0.671936 0.835110 0.125000 Mg\n0.666257 0.836077 0.625000 Mg\n0.327959 0.173387 0.362763 Mg\n0.327959 0.173387 0.887237 Mg\n0.327959 0.654573 0.362763 Mg\n0.327959 0.654573 0.887237 Mg\n0.844281 0.172141 0.365225 Mg\n0.844281 0.172141 0.884775 Mg\n0.830962 0.665481 0.380244 Mg\n0.830962 0.665481 0.869756 Mg\n0.168004 0.334001 0.125000 Fe\n0.155301 0.827650 0.125000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Fe-Mg-Sb",
"density": 2.5096246780676132,
"density_atomic": 0.046693315788761965,
"volume": 342.6614651309651,
"volume_molar": 12.897222350290647,
"formula_full": "Mg14 Fe1 Sb1",
"formula_reduced": "Mg14FeSb",
"formula_anonymous": "ABC14",
"energy": -33.90224197,
"energy_per_atom": -2.118890123125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:30.414000Z",
"spacegroup": 38
},
{
"id": "mp-1181421",
"created_at": "2022-09-04T14:48:14.233535Z",
"structure_string": "Er2 Cl6 O12\n1.0\n6.674159 0.000000 0.000000\n0.000000 5.716071 0.000000\n0.000000 2.973027 9.828896\nEr Cl O\n2 6 12\ndirect\n0.337491 0.500000 0.250000 Er\n0.662509 0.500000 0.750000 Er\n0.768028 0.695955 0.053525 Cl\n0.231972 0.304045 0.946475 Cl\n0.768028 0.304045 0.446475 Cl\n0.231972 0.695955 0.553525 Cl\n0.003686 0.000000 0.750000 Cl\n0.996314 0.000000 0.250000 Cl\n0.127940 0.177824 0.305720 O\n0.872060 0.822176 0.694280 O\n0.127940 0.822176 0.194280 O\n0.872060 0.177824 0.805720 O\n0.582883 0.745909 0.138251 O\n0.417117 0.254091 0.861749 O\n0.582883 0.254091 0.361749 O\n0.417117 0.745909 0.638251 O\n0.286112 0.529915 0.460908 O\n0.713888 0.470085 0.539092 O\n0.286112 0.470085 0.039092 O\n0.713888 0.529915 0.960908 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Cl-Er-O",
"density": 3.2736260864477313,
"density_atomic": 0.05333730800263461,
"volume": 374.97205518906384,
"volume_molar": 11.290672487075154,
"formula_full": "Er2 Cl6 O12",
"formula_reduced": "Er(ClO2)3",
"formula_anonymous": "AB3C6",
"energy": -101.44782415,
"energy_per_atom": -5.0723912075,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:32.852000Z",
"spacegroup": 13
},
{
"id": "mp-1078595",
"created_at": "2022-09-04T14:48:14.253198Z",
"structure_string": "H8 W2\n1.0\n3.087579 0.000000 0.000000\n0.000000 3.087579 0.000000\n0.000000 0.000000 7.594960\nH W\n8 2\ndirect\n0.000000 0.500000 0.880742 H\n0.500000 0.000000 0.119258 H\n0.000000 0.500000 0.353949 H\n0.500000 0.000000 0.646051 H\n0.000000 0.000000 0.733680 H\n0.500000 0.500000 0.266320 H\n0.000000 0.000000 0.266320 H\n0.500000 0.500000 0.733680 H\n0.000000 0.500000 0.126247 W\n0.500000 0.000000 0.873753 W\n",
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"elements": [
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],
"chemical_system": "H-W",
"density": 8.617453511993526,
"density_atomic": 0.1381142063605391,
"volume": 72.40384797126215,
"volume_molar": 4.3602616404858106,
"formula_full": "H8 W2",
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"formula_anonymous": "AB4",
"energy": -53.11186949,
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"updated_at": "2021-11-28T01:40:03.624000Z",
"spacegroup": 129
},
{
"id": "mp-1044460",
"created_at": "2022-09-04T14:48:14.255751Z",
"structure_string": "Ca2 Pr2 Bi4 O12\n1.0\n5.898124 0.000000 0.000000\n0.000000 6.188674 0.000000\n0.000000 0.000000 8.653455\nCa Pr Bi O\n2 2 4 12\ndirect\n0.486809 0.200590 0.000000 Ca\n0.986809 0.799410 0.500000 Ca\n0.024744 0.684854 0.000000 Pr\n0.524744 0.315146 0.500000 Pr\n0.002168 0.245107 0.750763 Bi\n0.002168 0.245107 0.249237 Bi\n0.502168 0.754893 0.250763 Bi\n0.502168 0.754893 0.749237 Bi\n0.145435 0.180966 0.500000 O\n0.183834 0.936656 0.823273 O\n0.183834 0.936656 0.176727 O\n0.305160 0.448343 0.173386 O\n0.305160 0.448343 0.826614 O\n0.361219 0.681237 0.500000 O\n0.645435 0.819034 0.000000 O\n0.683834 0.063344 0.676727 O\n0.683834 0.063344 0.323273 O\n0.805160 0.551657 0.673386 O\n0.805160 0.551657 0.326614 O\n0.861219 0.318763 0.000000 O\n",
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"elements": [
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],
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"volume": 315.86466441429974,
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"formula_full": "Ca2 Pr2 Bi4 O12",
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{
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"structure_string": "Sr4 Zn20\n1.0\n5.232011 0.000000 0.000000\n0.000000 6.861537 0.000000\n0.000000 0.000000 13.167220\nSr Zn\n4 20\ndirect\n0.250000 0.646637 0.910507 Sr\n0.250000 0.853363 0.410507 Sr\n0.750000 0.353363 0.089493 Sr\n0.750000 0.146637 0.589493 Sr\n0.250000 0.339123 0.714059 Zn\n0.250000 0.160877 0.214059 Zn\n0.750000 0.660877 0.285941 Zn\n0.750000 0.839123 0.785941 Zn\n0.250000 0.957878 0.705595 Zn\n0.250000 0.542122 0.205595 Zn\n0.750000 0.042122 0.294405 Zn\n0.750000 0.457878 0.794405 Zn\n0.998112 0.152753 0.857111 Zn\n0.501888 0.347247 0.357111 Zn\n0.498112 0.847247 0.142889 Zn\n0.001888 0.652753 0.642889 Zn\n0.001888 0.847247 0.142889 Zn\n0.498112 0.652753 0.642889 Zn\n0.501888 0.152753 0.857111 Zn\n0.998112 0.347247 0.357111 Zn\n0.250000 0.405710 0.521808 Zn\n0.250000 0.094290 0.021808 Zn\n0.750000 0.594290 0.478192 Zn\n0.750000 0.905710 0.978192 Zn\n",
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"formula_full": "Sr4 Zn20",
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{
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"created_at": "2022-09-04T14:48:14.901306Z",
"structure_string": "Cs1 K2 Sb1\n1.0\n0.000000 4.379360 4.379360\n4.379360 0.000000 4.379360\n4.379360 4.379360 0.000000\nCs K Sb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Cs\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Sb\n",
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{
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"elements": [
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],
"chemical_system": "Al-F-H-O",
"density": 1.8134719351943605,
"density_atomic": 0.11733895578961023,
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"volume_molar": 5.132260398496942,
"formula_full": "Al2 H24 O10 F10",
"formula_reduced": "AlH12(OF)5",
"formula_anonymous": "AB5C5D12",
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"energy_per_atom": -5.266843606739131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -230.78480591,
"band_gap": 6.3213,
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"total_magnetization": 0.0984286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.873000Z",
"spacegroup": 7
},
{
"id": "mp-1882",
"created_at": "2022-09-04T14:48:14.205074Z",
"structure_string": "Ca1 Cu5\n1.0\n2.552829 -4.421629 0.000000\n2.552829 4.421629 0.000000\n0.000000 0.000000 4.026157\nCa Cu\n1 5\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.000000 Cu\n0.666667 0.333333 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Cu"
],
"chemical_system": "Ca-Cu",
"density": 6.536938773842889,
"density_atomic": 0.06601255217746028,
"volume": 90.89180469602681,
"volume_molar": 9.122720696831708,
"formula_full": "Ca1 Cu5",
"formula_reduced": "CaCu5",
"formula_anonymous": "AB5",
"energy": -23.23329411,
"energy_per_atom": -3.872215685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -23.23329411,
"band_gap": 0.0,
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"total_magnetization": 0.0008474,
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"updated_at": "2021-11-28T01:38:42.112000Z",
"spacegroup": 191
}
]
}