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{
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{
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{
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{
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{
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{
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{
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"structure_string": "H40 Se4 O32\n1.0\n6.265855 0.000000 0.000000\n0.000000 9.297973 0.000000\n0.000000 0.000000 12.786575\nH Se O\n40 4 32\ndirect\n0.012441 0.201285 0.107041 H\n0.012441 0.201285 0.392959 H\n0.057561 0.367863 0.144197 H\n0.057561 0.367863 0.355803 H\n0.064022 0.332300 0.009239 H\n0.064022 0.332300 0.490761 H\n0.121992 0.293029 0.642694 H\n0.121992 0.293029 0.857306 H\n0.235018 0.923709 0.099532 H\n0.235018 0.923709 0.400468 H\n0.264982 0.423709 0.599532 H\n0.264982 0.423709 0.900468 H\n0.378008 0.793029 0.142694 H\n0.378008 0.793029 0.357306 H\n0.435978 0.832300 0.509239 H\n0.435978 0.832300 0.990761 H\n0.442439 0.867863 0.644197 H\n0.442439 0.867863 0.855803 H\n0.487559 0.701285 0.607041 H\n0.487559 0.701285 0.892959 H\n0.512441 0.298715 0.107041 H\n0.512441 0.298715 0.392959 H\n0.557561 0.132137 0.144197 H\n0.557561 0.132137 0.355803 H\n0.564022 0.167700 0.009239 H\n0.564022 0.167700 0.490761 H\n0.621992 0.206971 0.642694 H\n0.621992 0.206971 0.857306 H\n0.735018 0.576291 0.099532 H\n0.735018 0.576291 0.400468 H\n0.764982 0.076291 0.599532 H\n0.764982 0.076291 0.900468 H\n0.878008 0.706971 0.142694 H\n0.878008 0.706971 0.357306 H\n0.935978 0.667700 0.509239 H\n0.935978 0.667700 0.990761 H\n0.942439 0.632137 0.644197 H\n0.942439 0.632137 0.855803 H\n0.987559 0.798715 0.607041 H\n0.987559 0.798715 0.892959 H\n0.106557 0.014625 0.750000 Se\n0.393443 0.514625 0.250000 Se\n0.606557 0.485375 0.750000 Se\n0.893443 0.985375 0.250000 Se\n0.007829 0.693496 0.586663 O\n0.007829 0.693496 0.913337 O\n0.021079 0.035935 0.140223 O\n0.021079 0.035935 0.359777 O\n0.122531 0.192769 0.750000 O\n0.133871 0.366548 0.585789 O\n0.133871 0.366548 0.914211 O\n0.151382 0.435683 0.250000 O\n0.348618 0.935683 0.750000 O\n0.366129 0.866548 0.085789 O\n0.366129 0.866548 0.414211 O\n0.377469 0.692769 0.250000 O\n0.478921 0.535935 0.640223 O\n0.478921 0.535935 0.859777 O\n0.492171 0.193496 0.086663 O\n0.492171 0.193496 0.413337 O\n0.507829 0.806504 0.586663 O\n0.507829 0.806504 0.913337 O\n0.521079 0.464065 0.140223 O\n0.521079 0.464065 0.359777 O\n0.622531 0.307231 0.750000 O\n0.633871 0.133452 0.585789 O\n0.633871 0.133452 0.914211 O\n0.651382 0.064317 0.250000 O\n0.848618 0.564317 0.750000 O\n0.866129 0.633452 0.085789 O\n0.866129 0.633452 0.414211 O\n0.877469 0.807231 0.250000 O\n0.978921 0.964065 0.640223 O\n0.978921 0.964065 0.859777 O\n0.992171 0.306504 0.086663 O\n0.992171 0.306504 0.413337 O\n",
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"id": "mp-1227930",
"created_at": "2022-09-04T14:40:30.583389Z",
"structure_string": "Ba2 La2 Sm2 Mn6 O18\n1.0\n2.810834 -4.868507 0.000000\n2.810834 4.868507 0.000000\n0.000000 0.000000 13.532326\nBa La Sm Mn O\n2 2 2 6 18\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.831352 La\n0.666667 0.333333 0.168648 La\n0.333333 0.666667 0.330243 Sm\n0.666667 0.333333 0.669757 Sm\n0.000000 0.000000 0.251763 Mn\n0.333333 0.666667 0.582225 Mn\n0.666667 0.333333 0.916539 Mn\n0.000000 0.000000 0.748237 Mn\n0.333333 0.666667 0.083461 Mn\n0.666667 0.333333 0.417775 Mn\n0.755135 0.097093 0.327580 O\n0.097093 0.755135 0.672420 O\n0.478112 0.478112 0.000000 O\n0.341958 0.244865 0.327580 O\n0.658042 0.902907 0.672420 O\n0.000000 0.521888 0.000000 O\n0.902907 0.658042 0.327580 O\n0.244865 0.341958 0.672420 O\n0.521888 0.000000 0.000000 O\n0.656810 0.767519 0.175321 O\n0.000000 0.473488 0.500000 O\n0.343190 0.110709 0.824679 O\n0.110709 0.343190 0.175321 O\n0.473488 0.000000 0.500000 O\n0.767519 0.656810 0.824679 O\n0.232481 0.889291 0.175321 O\n0.526512 0.526512 0.500000 O\n0.889291 0.232481 0.824679 O\n",
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"nelements": 5,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Ba-La-Mn-O-Sm",
"density": 6.594319513173938,
"density_atomic": 0.08100052067185227,
"volume": 370.36798962731876,
"volume_molar": 7.434693888446445,
"formula_full": "Ba2 La2 Sm2 Mn6 O18",
"formula_reduced": "BaLaSmMn3O9",
"formula_anonymous": "ABCD3E9",
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"energy_per_atom": -8.369502708666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -228.71108126,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 22.0025589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.498000Z",
"spacegroup": 150
},
{
"id": "mp-1008501",
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"structure_string": "Be4\n1.0\n3.746814 0.000000 0.000000\n0.000000 3.746814 0.000000\n0.000000 0.000000 2.281280\nBe\n4\ndirect\n0.297408 0.297408 0.000000 Be\n0.702592 0.702592 0.000000 Be\n0.202592 0.797408 0.500000 Be\n0.797408 0.202592 0.500000 Be\n",
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"elements": [
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],
"chemical_system": "Be",
"density": 1.8691156800886053,
"density_atomic": 0.12489847326770111,
"volume": 32.02601197075165,
"volume_molar": 4.8216288017327855,
"formula_full": "Be4",
"formula_reduced": "Be",
"formula_anonymous": "A",
"energy": -14.75546744,
"energy_per_atom": -3.68886686,
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"formation_energy": null,
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"energy_uncorrected": -14.75546744,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 5.7e-06,
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"updated_at": "2021-11-28T01:35:00.976000Z",
"spacegroup": 136
}
]
}