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{
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{
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"structure_string": "Cs8 Mo4 S8 O8\n1.0\n8.009290 0.000000 0.000000\n0.000000 9.605579 0.000000\n0.000000 0.000000 11.284499\nCs Mo S O\n8 4 8 8\ndirect\n0.210035 0.885779 0.087797 Cs\n0.289965 0.614221 0.587797 Cs\n0.289965 0.385779 0.912203 Cs\n0.210035 0.114221 0.412203 Cs\n0.789964 0.114221 0.912203 Cs\n0.710036 0.385779 0.412203 Cs\n0.710036 0.614221 0.087797 Cs\n0.789964 0.885779 0.587797 Cs\n0.194799 0.500000 0.250000 Mo\n0.305201 0.000000 0.750000 Mo\n0.805201 0.500000 0.750000 Mo\n0.694799 0.000000 0.250000 Mo\n0.032035 0.667659 0.325323 S\n0.467965 0.832341 0.825323 S\n0.467965 0.167659 0.674677 S\n0.032035 0.332341 0.174677 S\n0.967965 0.332341 0.674677 S\n0.532035 0.167659 0.174677 S\n0.532035 0.832341 0.325323 S\n0.967965 0.667659 0.825323 S\n0.319857 0.572046 0.134050 O\n0.180143 0.927954 0.634050 O\n0.180143 0.072046 0.865950 O\n0.319857 0.427954 0.365950 O\n0.680143 0.427954 0.865950 O\n0.819857 0.072046 0.365950 O\n0.819857 0.927954 0.134050 O\n0.680143 0.572046 0.634050 O\n",
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{
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"structure_string": "Ca28 Si4 N24\n1.0\n6.175974 0.000000 0.000000\n0.000000 10.816288 0.000000\n0.000000 0.000000 12.996187\nCa Si N\n28 4 24\ndirect\n0.735323 0.038444 0.979738 Ca\n0.764677 0.461556 0.479738 Ca\n0.764677 0.538444 0.020262 Ca\n0.735323 0.961556 0.520262 Ca\n0.264677 0.961556 0.020262 Ca\n0.235323 0.538444 0.520262 Ca\n0.235323 0.461556 0.979738 Ca\n0.264677 0.038444 0.479738 Ca\n0.856098 0.225562 0.625342 Ca\n0.643902 0.274438 0.125342 Ca\n0.643902 0.725562 0.374658 Ca\n0.856098 0.774438 0.874658 Ca\n0.143902 0.774438 0.374658 Ca\n0.356098 0.725562 0.874658 Ca\n0.356098 0.274438 0.625342 Ca\n0.143902 0.225562 0.125342 Ca\n0.611718 0.294297 0.878495 Ca\n0.888282 0.205703 0.378495 Ca\n0.888282 0.794297 0.121505 Ca\n0.611718 0.705703 0.621505 Ca\n0.388282 0.705703 0.121505 Ca\n0.111718 0.794297 0.621505 Ca\n0.111718 0.205703 0.878495 Ca\n0.388282 0.294297 0.378495 Ca\n0.443055 0.000000 0.750000 Ca\n0.056945 0.500000 0.250000 Ca\n0.556945 0.000000 0.250000 Ca\n0.943055 0.500000 0.750000 Ca\n0.932911 0.000000 0.750000 Si\n0.567089 0.500000 0.250000 Si\n0.067089 0.000000 0.250000 Si\n0.432911 0.500000 0.750000 Si\n0.763532 0.126114 0.790905 N\n0.736468 0.373886 0.290905 N\n0.736468 0.626114 0.209095 N\n0.763532 0.873886 0.709095 N\n0.236468 0.873886 0.209095 N\n0.263532 0.626114 0.709095 N\n0.263532 0.373886 0.790905 N\n0.236468 0.126114 0.290905 N\n0.592198 0.166554 0.503273 N\n0.907802 0.333446 0.003273 N\n0.907802 0.666554 0.496727 N\n0.592198 0.833446 0.996727 N\n0.407802 0.833446 0.496727 N\n0.092198 0.666554 0.996727 N\n0.092198 0.333446 0.503273 N\n0.407802 0.166554 0.003273 N\n0.600200 0.454611 0.644947 N\n0.899800 0.045389 0.144947 N\n0.899800 0.954611 0.355053 N\n0.600200 0.545389 0.855053 N\n0.399800 0.545389 0.355053 N\n0.100200 0.954611 0.855053 N\n0.100200 0.045389 0.644947 N\n0.399800 0.454611 0.144947 N\n",
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{
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"structure_string": "Eu2 As3 Pt3\n1.0\n6.556194 0.000000 0.000000\n0.000000 6.556194 0.000000\n0.000000 0.000000 20.197273\nEu As Pt\n2 3 3\ndirect\n0.500000 0.500000 0.755328 Eu\n0.500000 0.500000 0.244672 Eu\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.388540 As\n0.500000 0.500000 0.611460 As\n0.500000 0.500000 0.114887 Pt\n0.500000 0.500000 0.885113 Pt\n0.500000 0.500000 0.500000 Pt\n",
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"structure_string": "Fe8 S12 O48\n1.0\n8.662091 0.000000 0.000000\n0.000000 8.446651 0.000000\n0.000000 8.320937 11.865459\nFe S O\n8 12 48\ndirect\n0.467072 0.866051 0.384634 Fe\n0.967072 0.133949 0.115366 Fe\n0.532928 0.133949 0.615366 Fe\n0.032928 0.866051 0.884634 Fe\n0.034431 0.632434 0.614679 Fe\n0.534431 0.367566 0.885321 Fe\n0.965569 0.367566 0.385321 Fe\n0.465569 0.632434 0.114679 Fe\n0.252104 0.458892 0.503913 S\n0.752104 0.541108 0.996087 S\n0.747896 0.541108 0.496087 S\n0.247896 0.458892 0.003913 S\n0.381510 0.745338 0.650324 S\n0.881510 0.254662 0.849676 S\n0.618490 0.254662 0.349676 S\n0.118490 0.745338 0.150324 S\n0.115295 0.037739 0.353987 S\n0.615295 0.962261 0.146013 S\n0.884705 0.962261 0.646013 S\n0.384705 0.037739 0.853987 S\n0.127849 0.483517 0.426449 O\n0.627849 0.516483 0.073551 O\n0.872151 0.516483 0.573551 O\n0.372151 0.483517 0.926449 O\n0.189146 0.463594 0.597608 O\n0.689146 0.536406 0.902392 O\n0.810854 0.536406 0.402392 O\n0.310854 0.463594 0.097608 O\n0.328241 0.270210 0.551230 O\n0.828241 0.729790 0.948770 O\n0.671759 0.729790 0.448770 O\n0.171759 0.270210 0.051230 O\n0.364326 0.617304 0.436257 O\n0.864326 0.382696 0.063743 O\n0.635674 0.382696 0.563743 O\n0.135674 0.617304 0.936257 O\n0.478461 0.569997 0.720931 O\n0.978461 0.430003 0.779069 O\n0.521539 0.430003 0.279069 O\n0.021539 0.569997 0.220931 O\n0.416408 0.886983 0.676601 O\n0.916408 0.113017 0.823399 O\n0.583592 0.113017 0.323399 O\n0.083592 0.886983 0.176601 O\n0.413611 0.831268 0.530340 O\n0.913611 0.168732 0.969660 O\n0.586389 0.168732 0.469660 O\n0.086389 0.831268 0.030340 O\n0.214592 0.697346 0.674269 O\n0.714592 0.302654 0.825731 O\n0.785408 0.302654 0.325731 O\n0.285408 0.697346 0.174269 O\n0.005021 0.104616 0.260522 O\n0.505021 0.895384 0.239478 O\n0.994979 0.895384 0.739478 O\n0.494979 0.104616 0.760522 O\n0.068897 0.841568 0.450382 O\n0.568897 0.158432 0.049618 O\n0.931103 0.158432 0.549618 O\n0.431103 0.841568 0.950382 O\n0.112533 0.176178 0.386132 O\n0.612533 0.823822 0.113868 O\n0.887467 0.823822 0.613868 O\n0.387467 0.176178 0.886132 O\n0.273054 0.029659 0.317271 O\n0.773054 0.970341 0.182729 O\n0.726946 0.970341 0.682729 O\n0.226946 0.029659 0.817271 O\n",
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{
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{
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"volume": 867.8162562795374,
"volume_molar": 8.165799451768136,
"formula_full": "Na16 Ga16 O32",
"formula_reduced": "NaGaO2",
"formula_anonymous": "ABC2",
"energy": -369.42944547,
"energy_per_atom": -5.77233508546875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.44544547,
"band_gap": 2.7387,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004541,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.938000Z",
"spacegroup": 61
}
]
}