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{
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{
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{
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{
"id": "mp-559106",
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"structure_string": "K2 Li6 Pb2 O8\n1.0\n-6.029632 0.000000 0.000000\n-0.192878 -6.026646 0.000000\n2.180264 2.023490 6.422195\nK Li Pb O\n2 6 2 8\ndirect\n0.512415 0.986594 0.249897 K\n0.487585 0.013406 0.750103 K\n0.049007 0.131204 0.909048 Li\n0.950993 0.868796 0.090952 Li\n0.684885 0.461571 0.157035 Li\n0.064935 0.164333 0.445712 Li\n0.935065 0.835667 0.554288 Li\n0.315115 0.538429 0.842965 Li\n0.754965 0.507682 0.702137 Pb\n0.245035 0.492318 0.297863 Pb\n0.363625 0.359112 0.563495 O\n0.882163 0.174423 0.635510 O\n0.117837 0.825577 0.364490 O\n0.654105 0.671749 0.968456 O\n0.345895 0.328251 0.031544 O\n0.058707 0.766831 0.830741 O\n0.941293 0.233169 0.169259 O\n0.636375 0.640888 0.436505 O\n",
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{
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{
"id": "mp-1029145",
"created_at": "2022-09-04T14:43:09.016179Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.701033 -2.946276 0.000000\n1.701033 2.946276 0.000000\n0.000000 0.000000 40.097652\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.000000 0.000000 0.327761 Te\n0.333333 0.666667 0.423903 Te\n0.333333 0.666667 0.517745 Te\n0.000000 0.000000 0.233883 Te\n0.000000 0.000000 0.093685 Mo\n0.000000 0.000000 0.470814 W\n0.333333 0.666667 0.280864 W\n0.333333 0.666667 0.657581 W\n0.333333 0.666667 0.052600 Se\n0.333333 0.666667 0.134698 Se\n0.000000 0.000000 0.695137 S\n0.000000 0.000000 0.620077 S\n",
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:34:24.261000Z",
"spacegroup": 6
},
{
"id": "mp-30800",
"created_at": "2022-09-04T14:40:27.054035Z",
"structure_string": "Nd2 Zn4\n1.0\n-2.303974 3.729949 3.780886\n2.303974 -3.729949 3.780886\n2.303974 3.729949 -3.780886\nNd Zn\n2 4\ndirect\n0.211076 0.461076 0.750000 Nd\n0.788924 0.538924 0.250000 Nd\n0.220379 0.165388 0.054991 Zn\n0.779621 0.834612 0.945009 Zn\n0.610397 0.165388 0.445009 Zn\n0.389603 0.834612 0.554991 Zn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Nd",
"Zn"
],
"chemical_system": "Nd-Zn",
"density": 7.028659264216473,
"density_atomic": 0.04616546439811365,
"volume": 129.96728351432253,
"volume_molar": 13.044687925301295,
"formula_full": "Nd2 Zn4",
"formula_reduced": "NdZn2",
"formula_anonymous": "AB2",
"energy": -16.77559339,
"energy_per_atom": -2.795932231666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.77559339,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001201,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.964000Z",
"spacegroup": 74
},
{
"id": "mp-1206656",
"created_at": "2022-09-04T14:42:00.783378Z",
"structure_string": "Tb1 Mg2 Cu1\n1.0\n0.000000 3.481991 3.481991\n3.481991 0.000000 3.481991\n3.481991 3.481991 0.000000\nTb Mg Cu\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tb",
"Mg",
"Cu"
],
"chemical_system": "Cu-Mg-Tb",
"density": 5.331332988064506,
"density_atomic": 0.04737476437040176,
"volume": 84.43313762419623,
"volume_molar": 12.711705989534044,
"formula_full": "Tb1 Mg2 Cu1",
"formula_reduced": "TbMg2Cu",
"formula_anonymous": "ABC2",
"energy": -11.7231894,
"energy_per_atom": -2.93079735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.7231894,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.210000Z",
"spacegroup": 225
}
]
}