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{
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{
"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",
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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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"spacegroup": 60
},
{
"id": "mp-764918",
"created_at": "2022-09-04T14:45:20.736009Z",
"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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"elements": [
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"formula_full": "Mn2 Fe3 Ni1 P6 O24",
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"spacegroup": 146
},
{
"id": "mp-1184521",
"created_at": "2022-09-04T14:45:20.779070Z",
"structure_string": "Gd1 Er1 Zn2\n1.0\n0.000000 3.568018 3.568018\n3.568018 0.000000 3.568018\n3.568018 3.568018 0.000000\nGd Er Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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"energy": -24.5282461,
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{
"id": "mp-974822",
"created_at": "2022-09-04T14:45:20.931236Z",
"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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{
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"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",
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{
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"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",
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"formula_full": "Ga1 Cu1 Te2",
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{
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"structure_string": "K3 In1 I6\n1.0\n0.000000 6.282672 6.282672\n6.282672 0.000000 6.282672\n6.282672 6.282672 0.000000\nK In I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 In\n0.766532 0.233468 0.233468 I\n0.233468 0.233468 0.766532 I\n0.233468 0.766532 0.766532 I\n0.233468 0.766532 0.233468 I\n0.766532 0.233468 0.766532 I\n0.766532 0.766532 0.233468 I\n",
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{
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"structure_string": "Li2 Mn4 O5 F3\n1.0\n3.001830 5.342282 0.000000\n-3.001830 5.342282 0.000000\n0.000000 3.225546 4.938125\nLi Mn O F\n2 4 5 3\ndirect\n0.870452 0.381373 0.379695 Li\n0.381373 0.870452 0.379695 Li\n0.389020 0.389020 0.861922 Mn\n0.987098 0.987098 0.012219 Mn\n0.754698 0.754698 0.729260 Mn\n0.375313 0.375313 0.375904 Mn\n0.596745 0.163852 0.619453 O\n0.597309 0.597309 0.648032 O\n0.582784 0.154162 0.131894 O\n0.154162 0.582784 0.131894 O\n0.163852 0.596745 0.619453 O\n0.125325 0.125325 0.600680 F\n0.144749 0.144749 0.114849 F\n0.627122 0.627122 0.145047 F\n",
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{
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"created_at": "2022-09-04T14:45:21.301952Z",
"structure_string": "V1 S2\n1.0\n3.190710 0.000000 0.000000\n1.592765 2.763931 0.000000\n1.261744 0.309795 11.384890\nV S\n1 2\ndirect\n0.500000 0.500000 0.500000 V\n0.122739 0.152187 0.628816 S\n0.877261 0.847813 0.371184 S\n",
"nsites": 3,
"nelements": 2,
"elements": [
"V",
"S"
],
"chemical_system": "S-V",
"density": 1.9031521177730517,
"density_atomic": 0.029879813711167692,
"volume": 100.40223239004796,
"volume_molar": 20.154545869036664,
"formula_full": "V1 S2",
"formula_reduced": "VS2",
"formula_anonymous": "AB2",
"energy": -20.90435729,
"energy_per_atom": -6.968119096666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.89835729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5885356,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.699000Z",
"spacegroup": 2
},
{
"id": "mp-1181657",
"created_at": "2022-09-04T14:45:21.307136Z",
"structure_string": "Fe12 O16\n1.0\n6.065710 0.000000 0.000000\n0.000000 6.063353 0.000000\n0.000000 0.031827 8.685326\nFe O\n12 16\ndirect\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.753040 0.622475 Fe\n0.500000 0.246960 0.377525 Fe\n0.000000 0.751931 0.878468 Fe\n0.000000 0.248069 0.121532 Fe\n0.752045 0.252628 0.749409 Fe\n0.752045 0.747372 0.250591 Fe\n0.247955 0.252628 0.749409 Fe\n0.247955 0.747372 0.250591 Fe\n0.000000 0.976110 0.268180 O\n0.000000 0.476826 0.741231 O\n0.000000 0.523174 0.258769 O\n0.000000 0.023890 0.731820 O\n0.242369 0.760975 0.492926 O\n0.242369 0.239025 0.507074 O\n0.757631 0.239025 0.507074 O\n0.757631 0.760975 0.492926 O\n0.267853 0.240721 0.978873 O\n0.267853 0.759279 0.021127 O\n0.732147 0.759279 0.021127 O\n0.732147 0.240721 0.978873 O\n0.500000 0.516893 0.258061 O\n0.500000 0.011870 0.757136 O\n0.500000 0.483107 0.741939 O\n0.500000 0.988130 0.242864 O\n",
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"elements": [
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],
"chemical_system": "Fe-O",
"density": 4.814382784222388,
"density_atomic": 0.08765514474587628,
"volume": 319.43361774343833,
"volume_molar": 6.870265034025069,
"formula_full": "Fe12 O16",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy": -225.74347915,
"energy_per_atom": -8.0622671125,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -187.67947915,
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"total_magnetization": 56.0003166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.828000Z",
"spacegroup": 10
}
]
}