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{
"id": "mp-1190128",
"created_at": "2022-09-04T14:47:10.446266Z",
"structure_string": "Dy4 Ge10 Ir6\n1.0\n-3.016113 5.139072 5.913814\n3.016113 -5.139072 5.913814\n3.016113 5.139072 -5.913814\nDy Ge Ir\n4 10 6\ndirect\n0.860889 0.634453 0.226436 Dy\n0.139111 0.365547 0.773564 Dy\n0.408016 0.134453 0.273564 Dy\n0.591984 0.865547 0.726436 Dy\n0.500000 0.750000 0.250000 Ge\n0.500000 0.250000 0.750000 Ge\n0.223483 0.973483 0.750000 Ge\n0.776517 0.526517 0.750000 Ge\n0.776517 0.026517 0.250000 Ge\n0.223483 0.473483 0.250000 Ge\n0.063967 0.901830 0.162136 Ge\n0.936033 0.098170 0.837864 Ge\n0.739694 0.401830 0.337864 Ge\n0.260306 0.598170 0.662136 Ge\n0.000000 0.750000 0.750000 Ir\n0.000000 0.250000 0.250000 Ir\n0.246859 0.857935 0.388924 Ir\n0.753141 0.142065 0.611076 Ir\n0.469010 0.357935 0.111076 Ir\n0.530990 0.642065 0.888924 Ir\n",
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{
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"structure_string": "Tb1 Nd1 Fe17\n1.0\n-4.206703 2.428741 4.131076\n0.000000 -4.857483 4.131076\n4.206703 2.428741 4.131076\nTb Nd Fe\n1 1 17\ndirect\n0.343344 0.343344 0.343344 Tb\n0.655814 0.655814 0.655814 Nd\n0.339345 0.339345 0.847422 Fe\n0.339345 0.847422 0.339345 Fe\n0.847422 0.339345 0.339345 Fe\n0.659702 0.659702 0.152800 Fe\n0.659702 0.152800 0.659702 Fe\n0.152800 0.659702 0.659702 Fe\n0.709727 0.001249 0.289368 Fe\n0.001249 0.289368 0.709727 Fe\n0.289368 0.709727 0.001249 Fe\n0.001249 0.709727 0.289368 Fe\n0.709727 0.289368 0.001249 Fe\n0.289368 0.001249 0.709727 Fe\n0.000980 0.499232 0.000980 Fe\n0.499232 0.000980 0.000980 Fe\n0.000980 0.000980 0.499232 Fe\n0.910759 0.910759 0.910759 Fe\n0.089885 0.089885 0.089885 Fe\n",
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"spacegroup": 160
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{
"id": "mp-1205668",
"created_at": "2022-09-04T14:47:10.444773Z",
"structure_string": "Sr3 Mo1 O6\n1.0\n0.000000 4.295288 4.295288\n4.295288 0.000000 4.295288\n4.295288 4.295288 0.000000\nSr Mo O\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Mo\n0.774397 0.225603 0.225603 O\n0.225603 0.774397 0.774397 O\n0.225603 0.774397 0.225603 O\n0.774397 0.225603 0.774397 O\n0.225603 0.225603 0.774397 O\n0.774397 0.774397 0.225603 O\n",
"nsites": 10,
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"density": 4.764959943056233,
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"volume": 158.49182334671468,
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"formula_full": "Sr3 Mo1 O6",
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"formula_anonymous": "AB3C6",
"energy": -72.80330525,
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"spacegroup": 225
},
{
"id": "mp-779498",
"created_at": "2022-09-04T14:47:10.439368Z",
"structure_string": "Ba24 Cl16 O16\n1.0\n10.600257 0.000000 0.000000\n0.000000 12.360273 0.000000\n0.000000 5.411256 13.316544\nBa Cl O\n24 16 16\ndirect\n0.823815 0.021854 0.365429 Ba\n0.413695 0.096330 0.377496 Ba\n0.111357 0.203324 0.146984 Ba\n0.676185 0.021854 0.865429 Ba\n0.478217 0.334497 0.077891 Ba\n0.086305 0.096330 0.877496 Ba\n0.388643 0.203324 0.646984 Ba\n0.934236 0.433526 0.268720 Ba\n0.021783 0.334497 0.577891 Ba\n0.157591 0.570395 0.015691 Ba\n0.657591 0.429605 0.484309 Ba\n0.434236 0.566474 0.231280 Ba\n0.565764 0.433526 0.768720 Ba\n0.342409 0.570395 0.515691 Ba\n0.842409 0.429605 0.984309 Ba\n0.978217 0.665503 0.422109 Ba\n0.065764 0.566474 0.731280 Ba\n0.611357 0.796676 0.353016 Ba\n0.913695 0.903670 0.122504 Ba\n0.521783 0.665503 0.922109 Ba\n0.323815 0.978146 0.134571 Ba\n0.888643 0.796676 0.853016 Ba\n0.586305 0.903670 0.622504 Ba\n0.176185 0.978146 0.634571 Ba\n0.785255 0.151551 0.127203 Cl\n0.066013 0.159649 0.386771 Cl\n0.714745 0.151551 0.627203 Cl\n0.619173 0.325360 0.297655 Cl\n0.433987 0.159649 0.886771 Cl\n0.267955 0.383412 0.413632 Cl\n0.880827 0.325360 0.797655 Cl\n0.767955 0.616588 0.086368 Cl\n0.232045 0.383412 0.913632 Cl\n0.119173 0.674640 0.202345 Cl\n0.732045 0.616588 0.586368 Cl\n0.566013 0.840351 0.113229 Cl\n0.380827 0.674640 0.702345 Cl\n0.285255 0.848449 0.372797 Cl\n0.933987 0.840351 0.613229 Cl\n0.214745 0.848449 0.872797 Cl\n0.106596 0.036475 0.073298 O\n0.344096 0.149389 0.185038 O\n0.393404 0.036475 0.573298 O\n0.155904 0.149389 0.685038 O\n0.022577 0.402414 0.118645 O\n0.391200 0.526163 0.073746 O\n0.891200 0.473837 0.426254 O\n0.477423 0.402414 0.618645 O\n0.522577 0.597586 0.381355 O\n0.108800 0.526163 0.573746 O\n0.608800 0.473837 0.926254 O\n0.977423 0.597586 0.881355 O\n0.844096 0.850611 0.314962 O\n0.606596 0.963525 0.426702 O\n0.655904 0.850611 0.814962 O\n0.893404 0.963525 0.926702 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Ba-Cl-O",
"density": 3.9202522510521964,
"density_atomic": 0.03209608347150222,
"volume": 1744.7611653216761,
"volume_molar": 18.762852375265652,
"formula_full": "Ba24 Cl16 O16",
"formula_reduced": "Ba3(ClO)2",
"formula_anonymous": "A2B2C3",
"energy": -315.26445915,
"energy_per_atom": -5.6297224848214285,
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"spacegroup": 14
},
{
"id": "mp-1224441",
"created_at": "2022-09-04T14:47:10.430377Z",
"structure_string": "H1 W4 O12\n1.0\n-3.853853 3.853853 3.907841\n3.853853 -3.853853 3.907841\n3.853853 3.853853 -3.907841\nH W O\n1 4 12\ndirect\n0.000000 0.000000 0.000000 H\n0.480639 0.978926 0.000000 W\n0.978926 0.480639 0.000000 W\n0.021074 0.021074 0.501713 W\n0.519361 0.519361 0.498287 W\n0.745520 0.246656 0.000000 O\n0.246656 0.745520 0.000000 O\n0.753344 0.753344 0.498864 O\n0.254480 0.254480 0.501136 O\n0.250140 0.999901 0.749631 O\n0.749860 0.499491 0.749761 O\n0.250271 0.500509 0.250369 O\n0.749729 0.000099 0.250239 O\n0.999901 0.250140 0.749631 O\n0.499491 0.749860 0.749761 O\n0.500509 0.250271 0.250369 O\n0.000099 0.749729 0.250239 O\n",
"nsites": 17,
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"elements": [
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"W",
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],
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"density": 6.640162336233376,
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"volume": 232.15987781740648,
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"formula_full": "H1 W4 O12",
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"formula_anonymous": "AB4C12",
"energy": -147.09396281,
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{
"id": "mp-770394",
"created_at": "2022-09-04T14:47:10.428788Z",
"structure_string": "Na10 Fe4 P4 C4 O28\n1.0\n6.687310 0.000000 0.000000\n-0.093777 8.973490 0.000000\n-0.047041 -0.048760 10.460324\nNa Fe P C O\n10 4 4 4 28\ndirect\n0.731970 0.925300 0.386374 Na\n0.739273 0.910554 0.876094 Na\n0.996998 0.735331 0.120595 Na\n0.504426 0.734576 0.120881 Na\n0.989067 0.739051 0.629406 Na\n0.010933 0.260949 0.370594 Na\n0.495574 0.265424 0.879119 Na\n0.003002 0.264669 0.879405 Na\n0.260727 0.089446 0.123906 Na\n0.268030 0.074700 0.613626 Na\n0.261856 0.646852 0.398762 Fe\n0.253467 0.652651 0.883798 Fe\n0.746533 0.347349 0.116202 Fe\n0.738144 0.353148 0.601238 Fe\n0.753352 0.585128 0.355440 P\n0.752188 0.576464 0.852208 P\n0.247812 0.423536 0.147792 P\n0.246648 0.414872 0.644560 P\n0.240193 0.928440 0.363030 C\n0.245377 0.945418 0.866855 C\n0.754623 0.054582 0.133145 C\n0.759807 0.071560 0.636970 C\n0.752277 0.910523 0.142340 O\n0.771473 0.931779 0.649278 O\n0.243203 0.864382 0.475302 O\n0.255906 0.882890 0.979674 O\n0.253883 0.835289 0.265466 O\n0.236148 0.862499 0.765332 O\n0.938884 0.682631 0.395013 O\n0.561997 0.676828 0.386690 O\n0.936109 0.678648 0.881180 O\n0.569129 0.674079 0.884087 O\n0.246714 0.570702 0.072147 O\n0.244454 0.565763 0.572288 O\n0.757367 0.555424 0.209962 O\n0.758738 0.532619 0.705624 O\n0.241262 0.467381 0.294376 O\n0.242633 0.444576 0.790038 O\n0.755546 0.434237 0.427712 O\n0.753286 0.429298 0.927853 O\n0.430871 0.325921 0.115913 O\n0.063891 0.321352 0.118820 O\n0.438003 0.323172 0.613310 O\n0.061116 0.317369 0.604987 O\n0.763852 0.137501 0.234668 O\n0.746117 0.164711 0.734534 O\n0.744094 0.117110 0.020326 O\n0.756797 0.135618 0.524698 O\n0.228527 0.068221 0.350722 O\n0.247723 0.089477 0.857660 O\n",
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{
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"structure_string": "Ca3 Y1\n1.0\n5.412807 0.000000 0.000000\n0.000000 5.412807 0.000000\n0.000000 0.000000 5.412807\nCa Y\n3 1\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Y\n",
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{
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{
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{
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"structure_string": "Co2 Cu2 S8\n1.0\n5.593216 0.000000 0.000000\n0.000000 5.592509 0.000000\n0.000000 0.100039 5.741614\nCo Cu S\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.597088 0.100015 0.116615 S\n0.097088 0.399985 0.883385 S\n0.382474 0.618039 0.407926 S\n0.882474 0.881961 0.592074 S\n0.402912 0.899985 0.883385 S\n0.902912 0.600015 0.116615 S\n0.617526 0.381961 0.592074 S\n0.117526 0.118039 0.407926 S\n",
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{
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"created_at": "2022-09-04T14:47:10.417800Z",
"structure_string": "Si12 Te8 O48\n1.0\n-5.933196 5.933196 5.933196\n5.933196 -5.933196 5.933196\n5.933196 5.933196 -5.933196\nSi Te O\n12 8 48\ndirect\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.584207 0.894334 0.387038 O\n0.387038 0.584207 0.894334 O\n0.302831 0.310127 0.915793 O\n0.492704 0.605666 0.189873 O\n0.310127 0.894334 0.007296 O\n0.112962 0.007296 0.197169 O\n0.387038 0.302831 0.492704 O\n0.894334 0.387038 0.584207 O\n0.189873 0.197169 0.584207 O\n0.492704 0.387038 0.302831 O\n0.894334 0.007296 0.310127 O\n0.605666 0.915793 0.112962 O\n0.915793 0.112962 0.605666 O\n0.302831 0.492704 0.387038 O\n0.584207 0.189873 0.197169 O\n0.197169 0.584207 0.189873 O\n0.007296 0.310127 0.894334 O\n0.915793 0.302831 0.310127 O\n0.007296 0.197169 0.112962 O\n0.810127 0.802831 0.415793 O\n0.189873 0.492704 0.605666 O\n0.605666 0.189873 0.492704 O\n0.197169 0.112962 0.007296 O\n0.112962 0.605666 0.915793 O\n0.415793 0.105666 0.612962 O\n0.612962 0.415793 0.105666 O\n0.697169 0.689873 0.084207 O\n0.507296 0.394334 0.810127 O\n0.689873 0.105666 0.992704 O\n0.887038 0.992704 0.802831 O\n0.612962 0.697169 0.507296 O\n0.105666 0.612962 0.415793 O\n0.887038 0.394334 0.084207 O\n0.802831 0.887038 0.992704 O\n0.394334 0.810127 0.507296 O\n0.689873 0.084207 0.697169 O\n0.810127 0.507296 0.394334 O\n0.992704 0.802831 0.887038 O\n0.084207 0.697169 0.689873 O\n0.992704 0.689873 0.105666 O\n0.802831 0.415793 0.810127 O\n0.415793 0.810127 0.802831 O\n0.697169 0.507296 0.612962 O\n0.084207 0.887038 0.394334 O\n0.394334 0.084207 0.887038 O\n0.105666 0.992704 0.689873 O\n0.507296 0.612962 0.697169 O\n0.310127 0.915793 0.302831 O\n",
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"elements": [
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"density": 4.225176455326999,
"density_atomic": 0.08139220902094943,
"volume": 835.4607992332236,
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"formula_full": "Si12 Te8 O48",
"formula_reduced": "Si3(TeO6)2",
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"energy_uncorrected": -446.46831727,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.875000Z",
"spacegroup": 230
},
{
"id": "mp-1210252",
"created_at": "2022-09-04T14:47:10.416877Z",
"structure_string": "Na4 Sr1 U3 O12\n1.0\n-4.345429 4.345429 4.345429\n4.345429 -4.345429 4.345429\n4.345429 4.345429 -4.345429\nNa Sr U O\n4 1 3 12\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.500000 0.750000 0.250000 O\n0.500000 0.250000 0.750000 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.250000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.000000 0.276352 0.276352 O\n0.000000 0.723648 0.723648 O\n0.276352 0.000000 0.276352 O\n0.723648 0.000000 0.723648 O\n0.276352 0.276352 0.000000 O\n0.723648 0.723648 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Na-O-Sr-U",
"density": 5.492681426299987,
"density_atomic": 0.06093573153386494,
"volume": 328.2146533169136,
"volume_molar": 9.882774208845273,
"formula_full": "Na4 Sr1 U3 O12",
"formula_reduced": "Na4SrU3O12",
"formula_anonymous": "AB3C4D12",
"energy": -162.97395911,
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"updated_at": "2021-11-28T01:37:52.374000Z",
"spacegroup": 229
}
]
}