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{
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{
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{
"id": "mp-1206878",
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"structure_string": "Tb3 Ga1 C1\n1.0\n4.885899 0.000000 0.000000\n0.000000 4.885899 0.000000\n0.000000 0.000000 4.885899\nTb Ga C\n3 1 1\ndirect\n0.500000 0.000000 0.000000 Tb\n0.000000 0.500000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 C\n",
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{
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{
"id": "mp-570845",
"created_at": "2022-09-04T14:42:51.850482Z",
"structure_string": "Zn8 Ga24 Ni24\n1.0\n-5.730893 5.730893 5.730893\n5.730893 -5.730893 5.730893\n5.730893 5.730893 -5.730893\nZn Ga Ni\n8 24 24\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.750000 0.511333 0.761333 Ga\n0.750000 0.238667 0.488667 Ga\n0.761333 0.750000 0.511333 Ga\n0.511333 0.250000 0.761333 Ga\n0.011333 0.250000 0.261333 Ga\n0.738667 0.988667 0.750000 Ga\n0.511333 0.761333 0.750000 Ga\n0.238667 0.250000 0.488667 Ga\n0.011333 0.261333 0.750000 Ga\n0.250000 0.761333 0.511333 Ga\n0.988667 0.738667 0.250000 Ga\n0.238667 0.488667 0.750000 Ga\n0.250000 0.261333 0.011333 Ga\n0.261333 0.750000 0.011333 Ga\n0.488667 0.750000 0.238667 Ga\n0.761333 0.511333 0.250000 Ga\n0.750000 0.738667 0.988667 Ga\n0.750000 0.011333 0.261333 Ga\n0.250000 0.988667 0.738667 Ga\n0.261333 0.011333 0.250000 Ga\n0.988667 0.750000 0.738667 Ga\n0.250000 0.488667 0.238667 Ga\n0.738667 0.250000 0.988667 Ga\n0.488667 0.238667 0.250000 Ga\n0.007990 0.015979 0.757990 Ni\n0.507990 0.750000 0.992010 Ni\n0.015979 0.757990 0.007990 Ni\n0.242010 0.992010 0.984021 Ni\n0.750000 0.992010 0.507990 Ni\n0.250000 0.742010 0.757990 Ni\n0.757990 0.007990 0.015979 Ni\n0.742010 0.757990 0.250000 Ni\n0.984021 0.242010 0.992010 Ni\n0.750000 0.257990 0.242010 Ni\n0.007990 0.492010 0.250000 Ni\n0.492010 0.250000 0.007990 Ni\n0.992010 0.984021 0.242010 Ni\n0.257990 0.515979 0.507990 Ni\n0.507990 0.257990 0.515979 Ni\n0.242010 0.750000 0.257990 Ni\n0.515979 0.507990 0.257990 Ni\n0.492010 0.742010 0.484021 Ni\n0.992010 0.507990 0.750000 Ni\n0.757990 0.250000 0.742010 Ni\n0.257990 0.242010 0.750000 Ni\n0.484021 0.492010 0.742010 Ni\n0.250000 0.007990 0.492010 Ni\n0.742010 0.484021 0.492010 Ni\n",
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{
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"structure_string": "Ba4 Sr1 Hf5 O15\n1.0\n12.231939 -2.967646 0.000000\n12.231939 2.967646 0.000000\n11.511945 0.000000 5.089439\nBa Sr Hf O\n4 1 5 15\ndirect\n0.899841 0.899841 0.899841 Ba\n0.300028 0.300028 0.300028 Ba\n0.699972 0.699972 0.699972 Ba\n0.100159 0.100159 0.100159 Ba\n0.500000 0.500000 0.500000 Sr\n0.800238 0.800238 0.800238 Hf\n0.000000 0.000000 0.000000 Hf\n0.400301 0.400301 0.400301 Hf\n0.199762 0.199762 0.199762 Hf\n0.599699 0.599699 0.599699 Hf\n0.000000 0.000000 0.500000 O\n0.200139 0.200139 0.699842 O\n0.599621 0.599621 0.102276 O\n0.400379 0.400379 0.897724 O\n0.799861 0.799861 0.300158 O\n0.102276 0.599621 0.599621 O\n0.300158 0.799861 0.799861 O\n0.699842 0.200139 0.200139 O\n0.500000 0.000000 0.000000 O\n0.897724 0.400379 0.400379 O\n0.599621 0.102276 0.599621 O\n0.799861 0.300158 0.799861 O\n0.200139 0.699842 0.200139 O\n0.000000 0.500000 0.000000 O\n0.400379 0.897724 0.400379 O\n",
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{
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"structure_string": "Nd2 Ta2 O8\n1.0\n5.664192 0.000000 0.000000\n0.000000 5.281667 0.000000\n0.000000 0.650167 5.433255\nNd Ta O\n2 2 8\ndirect\n0.765060 0.000000 0.750000 Nd\n0.234940 0.000000 0.250000 Nd\n0.686264 0.500000 0.250000 Ta\n0.313736 0.500000 0.750000 Ta\n0.562712 0.275136 0.007312 O\n0.562712 0.724864 0.492688 O\n0.437288 0.724864 0.992688 O\n0.437288 0.275136 0.507312 O\n0.094778 0.744461 0.610906 O\n0.094778 0.255539 0.889094 O\n0.905222 0.255539 0.389094 O\n0.905222 0.744461 0.110906 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nd",
"Ta",
"O"
],
"chemical_system": "Nd-O-Ta",
"density": 7.951862888394088,
"density_atomic": 0.07382648224143003,
"volume": 162.54329931036355,
"volume_molar": 8.157155233681836,
"formula_full": "Nd2 Ta2 O8",
"formula_reduced": "NdTaO4",
"formula_anonymous": "ABC4",
"energy": -116.97223780000002,
"energy_per_atom": -9.747686483333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.4762378,
"band_gap": 3.9439,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002073,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.387000Z",
"spacegroup": 13
},
{
"id": "mp-1103066",
"created_at": "2022-09-04T14:44:56.447607Z",
"structure_string": "Sm4 Si4 Pd4\n1.0\n4.326026 0.000000 0.000000\n0.000000 7.167704 0.000000\n0.000000 0.000000 7.673634\nSm Si Pd\n4 4 4\ndirect\n0.250000 0.002923 0.307054 Sm\n0.250000 0.502923 0.192946 Sm\n0.750000 0.997077 0.692946 Sm\n0.750000 0.497077 0.807054 Sm\n0.250000 0.295436 0.601386 Si\n0.250000 0.795436 0.898614 Si\n0.750000 0.704564 0.398614 Si\n0.750000 0.204564 0.101386 Si\n0.250000 0.166457 0.927563 Pd\n0.250000 0.666457 0.572437 Pd\n0.750000 0.833543 0.072437 Pd\n0.750000 0.333543 0.427563 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Si",
"Pd"
],
"chemical_system": "Pd-Si-Sm",
"density": 7.952042180269676,
"density_atomic": 0.05043255573832964,
"volume": 237.94154042603452,
"volume_molar": 11.940978742473419,
"formula_full": "Sm4 Si4 Pd4",
"formula_reduced": "SmSiPd",
"formula_anonymous": "ABC",
"energy": -72.03627528999999,
"energy_per_atom": -6.003022940833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -72.32027529,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001557,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.563000Z",
"spacegroup": 62
}
]
}