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{
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"results": [
{
"id": "mp-1035545",
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"structure_string": "Li1 La1 Mg14 O16\n1.0\n8.698013 0.000000 -0.000000\n0.000000 8.702872 0.000000\n0.000000 0.000000 4.371561\nLi La Mg O\n1 1 14 16\ndirect\n0.000000 0.000000 -0.000000 Li\n0.000000 0.500000 -0.000000 La\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.225652 0.500000 Mg\n0.000000 0.774348 0.500000 Mg\n0.500000 0.244959 0.500000 Mg\n0.500000 0.755041 0.500000 Mg\n0.246108 0.000000 0.500000 Mg\n0.267242 0.500000 0.500000 Mg\n0.753892 0.000000 0.500000 Mg\n0.732758 0.500000 0.500000 Mg\n0.254835 0.235159 0.000000 Mg\n0.254835 0.764841 -0.000000 Mg\n0.745165 0.235159 0.000000 Mg\n0.745165 0.764841 0.000000 Mg\n0.263424 0.000000 0.000000 O\n0.269899 0.500000 0.000000 O\n0.736576 0.000000 -0.000000 O\n0.730101 0.500000 -0.000000 O\n0.249058 0.251916 0.500000 O\n0.249058 0.748084 0.500000 O\n0.750942 0.251916 0.500000 O\n0.750942 0.748084 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.232355 -0.000000 O\n0.000000 0.767645 -0.000000 O\n0.500000 0.248885 -0.000000 O\n0.500000 0.751115 -0.000000 O\n",
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{
"id": "mp-1016216",
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"structure_string": "Mg3 Si1\n1.0\n3.127251 0.000000 0.000000\n0.000000 4.935192 0.000000\n0.000000 0.000000 5.196337\nMg Si\n3 1\ndirect\n0.000000 0.000000 0.667775 Mg\n0.000000 0.500000 0.326476 Mg\n0.500000 0.500000 0.841382 Mg\n0.500000 0.000000 0.164367 Si\n",
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"updated_at": "2021-11-28T01:37:05.611000Z",
"spacegroup": 25
},
{
"id": "mp-1187295",
"created_at": "2022-09-04T14:45:20.727056Z",
"structure_string": "Tb3 Nd1\n1.0\n-2.538428 2.538428 5.080357\n2.538428 -2.538428 5.080357\n2.538428 2.538428 -5.080357\nTb Nd\n3 1\ndirect\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Nd\n",
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"density": 7.875341561633332,
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"formula_full": "Tb3 Nd1",
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"spacegroup": 139
},
{
"id": "mp-1288978",
"created_at": "2022-09-04T14:45:20.727448Z",
"structure_string": "Ba4 Fe2 Mo2 O12\n1.0\n5.024802 -0.002974 -2.897913\n-1.677373 4.736087 2.899103\n1.671416 -4.734457 8.687290\nBa Fe Mo O\n4 2 2 12\ndirect\n0.752349 0.376800 0.124415 Ba\n0.748201 0.872945 0.625864 Ba\n0.252339 0.627996 0.875372 Ba\n0.247254 0.122396 0.374293 Ba\n0.010960 0.511221 0.499897 Fe\n0.991622 0.991846 0.000078 Fe\n0.500713 0.749410 0.250997 Mo\n0.498534 0.249771 0.749019 Mo\n0.753497 0.627675 0.873132 O\n0.734193 0.103905 0.370664 O\n0.264678 0.395543 0.129087 O\n0.246037 0.872724 0.626447 O\n0.734030 0.363519 0.629472 O\n0.754184 0.880383 0.126656 O\n0.242070 0.367806 0.624273 O\n0.255352 0.882336 0.124186 O\n0.265793 0.135625 0.870787 O\n0.246704 0.619437 0.373768 O\n0.757999 0.131316 0.875991 O\n0.743491 0.617348 0.375603 O\n",
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"volume": 275.57648782293916,
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"formula_full": "Ba4 Fe2 Mo2 O12",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:37:03.172000Z",
"spacegroup": 15
},
{
"id": "mp-758899",
"created_at": "2022-09-04T14:45:20.745052Z",
"structure_string": "Sb8 O4 F32\n1.0\n5.547240 0.000000 0.000000\n0.000000 9.248581 0.000000\n0.000000 3.854311 15.138275\nSb O F\n8 4 32\ndirect\n0.804759 0.900628 0.874828 Sb\n0.195241 0.900628 0.374828 Sb\n0.068707 0.534647 0.843388 Sb\n0.068707 0.465353 0.656612 Sb\n0.931293 0.534647 0.343388 Sb\n0.931293 0.465353 0.156612 Sb\n0.804759 0.099372 0.625172 Sb\n0.195241 0.099372 0.125172 Sb\n0.946121 0.713908 0.854184 O\n0.053879 0.713908 0.354184 O\n0.946121 0.286092 0.645816 O\n0.053879 0.286092 0.145816 O\n0.947704 0.000000 0.750000 F\n0.111871 0.938082 0.917188 F\n0.678947 0.798420 0.985664 F\n0.532931 0.859098 0.811539 F\n0.696463 0.906494 0.623102 F\n0.052296 0.000000 0.250000 F\n0.888129 0.938082 0.417188 F\n0.321053 0.798420 0.485664 F\n0.467069 0.859098 0.311539 F\n0.303537 0.906494 0.123102 F\n0.193168 0.632674 0.715916 F\n0.377163 0.519979 0.893527 F\n0.905876 0.607598 0.569562 F\n0.814078 0.500000 0.750000 F\n0.806832 0.632674 0.215916 F\n0.905876 0.392402 0.930438 F\n0.622837 0.519979 0.393527 F\n0.377163 0.480021 0.606473 F\n0.094124 0.607598 0.069562 F\n0.193168 0.367326 0.784084 F\n0.185922 0.500000 0.250000 F\n0.094124 0.392402 0.430438 F\n0.622837 0.480021 0.106473 F\n0.806832 0.367326 0.284084 F\n0.696463 0.093506 0.876898 F\n0.532931 0.140902 0.688461 F\n0.678947 0.201580 0.514336 F\n0.111871 0.061918 0.582812 F\n0.303537 0.093506 0.376898 F\n0.467069 0.140902 0.188461 F\n0.321053 0.201580 0.014336 F\n0.888129 0.061918 0.082812 F\n",
"nsites": 44,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-O-Sb",
"density": 3.5193095673218195,
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"volume": 776.655551212047,
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"formula_full": "Sb8 O4 F32",
"formula_reduced": "Sb2OF8",
"formula_anonymous": "AB2C8",
"energy": -220.72639633,
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{
"id": "mp-1203165",
"created_at": "2022-09-04T14:45:20.750395Z",
"structure_string": "Mg4 H32 Cl8 O16\n1.0\n7.350381 0.000000 0.000000\n0.000000 8.483815 0.000000\n0.000000 0.000000 10.967656\nMg H Cl O\n4 32 8 16\ndirect\n0.500000 0.123661 0.750000 Mg\n0.000000 0.376339 0.250000 Mg\n0.500000 0.876339 0.250000 Mg\n0.000000 0.623661 0.750000 Mg\n0.713117 0.032024 0.559325 H\n0.786883 0.467976 0.059325 H\n0.213117 0.467976 0.440675 H\n0.286883 0.032024 0.940675 H\n0.286883 0.967976 0.440675 H\n0.213117 0.532024 0.940675 H\n0.786883 0.532024 0.559325 H\n0.713117 0.967976 0.059325 H\n0.705397 0.215534 0.556825 H\n0.794603 0.284466 0.056825 H\n0.205397 0.284466 0.443175 H\n0.294603 0.215534 0.943175 H\n0.294603 0.784466 0.443175 H\n0.205397 0.715534 0.943175 H\n0.794603 0.715534 0.556825 H\n0.705397 0.784466 0.056825 H\n0.572527 0.438094 0.802746 H\n0.927473 0.061906 0.302746 H\n0.072527 0.061906 0.197254 H\n0.427473 0.438094 0.697254 H\n0.427473 0.561906 0.197254 H\n0.072527 0.938094 0.697254 H\n0.927473 0.938094 0.802746 H\n0.572527 0.561906 0.302746 H\n0.574127 0.808506 0.801491 H\n0.925873 0.691494 0.301491 H\n0.074127 0.691494 0.198509 H\n0.425873 0.808506 0.698509 H\n0.425873 0.191494 0.198509 H\n0.074127 0.308506 0.698509 H\n0.925873 0.308506 0.801491 H\n0.574127 0.191494 0.301491 H\n0.230091 0.123015 0.596494 Cl\n0.269909 0.376985 0.096494 Cl\n0.730091 0.376985 0.403506 Cl\n0.769909 0.123015 0.903506 Cl\n0.769909 0.876985 0.403506 Cl\n0.730091 0.623015 0.903506 Cl\n0.269909 0.623015 0.596494 Cl\n0.230091 0.876985 0.096494 Cl\n0.500000 0.367976 0.750000 O\n0.000000 0.132024 0.250000 O\n0.500000 0.632024 0.250000 O\n0.000000 0.867976 0.750000 O\n0.691113 0.124614 0.611927 O\n0.808887 0.375386 0.111927 O\n0.191113 0.375386 0.388073 O\n0.308887 0.124614 0.888073 O\n0.308887 0.875386 0.388073 O\n0.191113 0.624614 0.888073 O\n0.808887 0.624614 0.611927 O\n0.691113 0.875386 0.111927 O\n0.500000 0.878798 0.750000 O\n0.000000 0.621202 0.250000 O\n0.500000 0.121202 0.250000 O\n0.000000 0.378798 0.750000 O\n",
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"formula_full": "Mg4 H32 Cl8 O16",
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{
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"structure_string": "Mn2 Fe3 Ni1 P6 O24\n1.0\n7.403831 -4.339332 0.000000\n7.403831 4.339332 0.000000\n4.860580 0.000000 7.072573\nMn Fe Ni P O\n2 3 1 6 24\ndirect\n0.000916 0.000916 0.000916 Mn\n0.500341 0.500341 0.500341 Mn\n0.854672 0.854672 0.854672 Fe\n0.646194 0.646194 0.646194 Fe\n0.354508 0.354508 0.354508 Fe\n0.143435 0.143435 0.143435 Ni\n0.954453 0.249913 0.545343 P\n0.545343 0.954453 0.249913 P\n0.249913 0.545343 0.954453 P\n0.750372 0.454195 0.045981 P\n0.454195 0.045981 0.750372 P\n0.045981 0.750372 0.454195 P\n0.891287 0.680775 0.496756 O\n0.680775 0.496756 0.891287 O\n0.940978 0.090297 0.743582 O\n0.496756 0.891287 0.680775 O\n0.987442 0.184951 0.392885 O\n0.756414 0.409653 0.564029 O\n0.743582 0.940978 0.090297 O\n0.564029 0.756414 0.409653 O\n0.819059 0.608874 0.004129 O\n0.409653 0.564029 0.756414 O\n0.908494 0.257239 0.058208 O\n0.608874 0.004129 0.819059 O\n0.392885 0.987442 0.184951 O\n0.090297 0.743582 0.940978 O\n0.590443 0.440788 0.242699 O\n0.184951 0.392885 0.987442 O\n0.440788 0.242699 0.590443 O\n0.257239 0.058208 0.908494 O\n0.242699 0.590443 0.440788 O\n0.004129 0.819059 0.608874 O\n0.504070 0.109831 0.316798 O\n0.058208 0.908494 0.257239 O\n0.316798 0.504070 0.109831 O\n0.109831 0.316798 0.504070 O\n",
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{
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{
"id": "mp-974822",
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"structure_string": "Rb3 P1\n1.0\n0.000000 4.221138 4.221138\n4.221138 0.000000 4.221138\n4.221138 4.221138 0.000000\nRb P\n3 1\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 P\n",
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{
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"energy_uncorrected": -39.67057645,
"band_gap": 0.0,
"is_gap_direct": false,
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"total_magnetization": 0.0001907,
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"updated_at": "2021-11-28T01:37:04.887000Z",
"spacegroup": 225
},
{
"id": "mp-1094005",
"created_at": "2022-09-04T14:45:21.063684Z",
"structure_string": "Zn2 Ir4 O8\n1.0\n0.000000 4.374684 4.374684\n4.374684 0.000000 4.374684\n4.374684 4.374684 0.000000\nZn Ir O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.625000 0.625000 0.125000 Ir\n0.625000 0.125000 0.625000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.625000 0.625000 Ir\n0.863562 0.863562 0.409314 O\n0.863562 0.409314 0.863562 O\n0.409314 0.863562 0.863562 O\n0.863562 0.863562 0.863562 O\n0.386438 0.386438 0.840686 O\n0.386438 0.840686 0.386438 O\n0.840686 0.386438 0.386438 O\n0.386438 0.386438 0.386438 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Ir",
"O"
],
"chemical_system": "Ir-O-Zn",
"density": 10.191484547303592,
"density_atomic": 0.08360995250843509,
"volume": 167.44418074615692,
"volume_molar": 7.202660184973134,
"formula_full": "Zn2 Ir4 O8",
"formula_reduced": "Zn(IrO2)2",
"formula_anonymous": "AB2C4",
"energy": -92.32867907,
"energy_per_atom": -6.594905647857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.83267907,
"band_gap": 0.3452000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.945000Z",
"spacegroup": 227
},
{
"id": "mp-1224825",
"created_at": "2022-09-04T14:45:21.197033Z",
"structure_string": "Ga1 Cu1 Te2\n1.0\n7.119433 -2.162819 0.000000\n7.119433 2.162819 0.000000\n6.462388 0.000000 3.688041\nGa Cu Te\n1 1 2\ndirect\n0.506973 0.506973 0.506973 Ga\n0.994042 0.994042 0.994042 Cu\n0.118291 0.118291 0.118291 Te\n0.630694 0.630694 0.630694 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ga",
"Cu",
"Te"
],
"chemical_system": "Cu-Ga-Te",
"density": 5.6795528552436645,
"density_atomic": 0.035218322965237484,
"volume": 113.5772422766476,
"volume_molar": 17.09945350306487,
"formula_full": "Ga1 Cu1 Te2",
"formula_reduced": "GaCuTe2",
"formula_anonymous": "ABC2",
"energy": -15.19671205,
"energy_per_atom": -3.7991780125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -14.35271205,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0024944,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.960000Z",
"spacegroup": 160
}
]
}