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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": "Li4 Cr4 O14\n1.0\n4.262313 3.826454 0.000000\n-4.262313 3.826454 0.000000\n0.000000 3.691187 9.273571\nLi Cr O\n4 4 14\ndirect\n0.655568 0.291885 0.490216 Li\n0.708115 0.344432 0.009784 Li\n0.291885 0.655568 0.990216 Li\n0.344432 0.708115 0.509784 Li\n0.810078 0.790214 0.207564 Cr\n0.790214 0.810078 0.707564 Cr\n0.209786 0.189922 0.292436 Cr\n0.189922 0.209786 0.792436 Cr\n0.676372 0.982213 0.116015 O\n0.930495 0.618682 0.109298 O\n0.612083 0.619241 0.359638 O\n0.982213 0.676372 0.616015 O\n0.046999 0.953001 0.250000 O\n0.618682 0.930495 0.609298 O\n0.619241 0.612083 0.859638 O\n0.380759 0.387917 0.140362 O\n0.381318 0.069505 0.390702 O\n0.953001 0.046999 0.750000 O\n0.017787 0.323628 0.383985 O\n0.387917 0.380759 0.640362 O\n0.069505 0.381318 0.890702 O\n0.323628 0.017787 0.883985 O\n",
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{
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"structure_string": "Ti32 In20\n1.0\n10.012150 0.000000 0.000000\n0.000000 10.012150 0.000000\n0.000000 0.000000 10.012150\nTi In\n32 20\ndirect\n0.481966 0.831773 0.168227 Ti\n0.831773 0.831773 0.518034 Ti\n0.831773 0.481966 0.168227 Ti\n0.481966 0.168227 0.831773 Ti\n0.831773 0.168227 0.481966 Ti\n0.831773 0.518034 0.831773 Ti\n0.518034 0.831773 0.831773 Ti\n0.168227 0.831773 0.481966 Ti\n0.168227 0.481966 0.831773 Ti\n0.518034 0.168227 0.168227 Ti\n0.168227 0.168227 0.518034 Ti\n0.168227 0.518034 0.168227 Ti\n0.500000 0.500000 0.139664 Ti\n0.500000 0.860336 0.500000 Ti\n0.860336 0.500000 0.500000 Ti\n0.500000 0.500000 0.860336 Ti\n0.500000 0.139664 0.500000 Ti\n0.139664 0.500000 0.500000 Ti\n0.000000 0.000000 0.357229 Ti\n0.000000 0.642771 0.000000 Ti\n0.642771 0.000000 0.000000 Ti\n0.000000 0.000000 0.642771 Ti\n0.000000 0.357229 0.000000 Ti\n0.357229 0.000000 0.000000 Ti\n0.903160 0.903160 0.096840 Ti\n0.903160 0.096840 0.903160 Ti\n0.096840 0.903160 0.903160 Ti\n0.096840 0.096840 0.096840 Ti\n0.170936 0.170936 0.829064 Ti\n0.170936 0.829064 0.170936 Ti\n0.829064 0.170936 0.170936 Ti\n0.829064 0.829064 0.829064 Ti\n0.974529 0.689838 0.310162 In\n0.689838 0.689838 0.025471 In\n0.689838 0.974529 0.310162 In\n0.974529 0.310162 0.689838 In\n0.689838 0.310162 0.974529 In\n0.689838 0.025471 0.689838 In\n0.025471 0.689838 0.689838 In\n0.310162 0.689838 0.974529 In\n0.310162 0.974529 0.689838 In\n0.025471 0.310162 0.310162 In\n0.310162 0.310162 0.025471 In\n0.310162 0.025471 0.310162 In\n0.659930 0.659930 0.340070 In\n0.659930 0.340070 0.659930 In\n0.340070 0.659930 0.659930 In\n0.340070 0.340070 0.340070 In\n0.350526 0.350526 0.649474 In\n0.350526 0.649474 0.350526 In\n0.649474 0.350526 0.350526 In\n0.649474 0.649474 0.649474 In\n",
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{
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{
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"structure_string": "Zn4 Sn8 O16\n1.0\n10.951491 0.000000 0.000000\n0.000000 3.206607 0.000000\n0.000000 0.262023 10.911581\nZn Sn O\n4 8 16\ndirect\n0.392385 0.522313 0.744820 Zn\n0.607615 0.522313 0.244820 Zn\n0.891738 0.465433 0.748189 Zn\n0.108262 0.465433 0.248189 Zn\n0.621527 0.125618 0.573717 Sn\n0.378473 0.125618 0.073717 Sn\n0.877868 0.874238 0.072895 Sn\n0.361013 0.220202 0.400100 Sn\n0.858945 0.772676 0.402601 Sn\n0.638987 0.220202 0.900100 Sn\n0.141055 0.772676 0.902601 Sn\n0.122132 0.874238 0.572895 Sn\n0.798952 0.807497 0.891599 O\n0.759437 0.404725 0.136052 O\n0.485787 0.644157 0.015530 O\n0.298385 0.221863 0.893874 O\n0.240563 0.404725 0.636052 O\n0.489104 0.041654 0.235569 O\n0.260687 0.587855 0.138059 O\n0.988275 0.941093 0.234470 O\n0.514213 0.644157 0.515530 O\n0.984255 0.368088 0.013177 O\n0.739313 0.587855 0.638059 O\n0.011725 0.941093 0.734470 O\n0.510896 0.041654 0.735569 O\n0.015745 0.368088 0.513177 O\n0.201048 0.807497 0.391599 O\n0.701615 0.221863 0.393874 O\n",
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],
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"density": 6.358625413948346,
"density_atomic": 0.07307206213317219,
"volume": 383.183383397209,
"volume_molar": 8.241372398968,
"formula_full": "Zn4 Sn8 O16",
"formula_reduced": "Zn(SnO2)2",
"formula_anonymous": "AB2C4",
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"energy_above_hull": null,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:36:03.202000Z",
"spacegroup": 7
},
{
"id": "mp-8487",
"created_at": "2022-09-04T14:43:10.818252Z",
"structure_string": "Ca4 Sb4 Pt4\n1.0\n4.640811 0.000000 0.000000\n0.000000 7.400201 0.000000\n0.000000 0.000000 7.969041\nCa Sb Pt\n4 4 4\ndirect\n0.750000 0.992122 0.698084 Ca\n0.250000 0.007878 0.301916 Ca\n0.750000 0.492122 0.801916 Ca\n0.250000 0.507878 0.198084 Ca\n0.750000 0.313933 0.409451 Sb\n0.250000 0.186067 0.909451 Sb\n0.250000 0.686067 0.590549 Sb\n0.750000 0.813933 0.090549 Sb\n0.250000 0.802344 0.915168 Pt\n0.250000 0.302344 0.584832 Pt\n0.750000 0.697656 0.415168 Pt\n0.750000 0.197656 0.084832 Pt\n",
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"elements": [
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"Pt"
],
"chemical_system": "Ca-Pt-Sb",
"density": 8.662414232096005,
"density_atomic": 0.04384678824376502,
"volume": 273.680250724097,
"volume_molar": 13.7345082757717,
"formula_full": "Ca4 Sb4 Pt4",
"formula_reduced": "CaSbPt",
"formula_anonymous": "ABC",
"energy": -60.54800584,
"energy_per_atom": -5.0456671533333335,
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"energy_uncorrected": -60.54800584,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.434000Z",
"spacegroup": 62
},
{
"id": "mp-834",
"created_at": "2022-09-04T14:43:11.999948Z",
"structure_string": "Th1 N1\n1.0\n0.000000 2.587916 2.587916\n2.587916 0.000000 2.587916\n2.587916 2.587916 0.000000\nTh N\n1 1\ndirect\n0.500000 0.500000 0.500000 Th\n0.000000 0.000000 0.000000 N\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "N-Th",
"density": 11.78644123302887,
"density_atomic": 0.057696500579241645,
"volume": 34.664147390588376,
"volume_molar": 10.437618745575495,
"formula_full": "Th1 N1",
"formula_reduced": "ThN",
"formula_anonymous": "AB",
"energy": -19.25539616,
"energy_per_atom": -9.62769808,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -18.89439616,
"band_gap": 0.0,
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"total_magnetization": 0.0006819,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.147000Z",
"spacegroup": 225
}
]
}