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{
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{
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{
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"structure_string": "Na40 Co8 O32\n1.0\n6.010302 0.000000 0.000000\n0.000000 10.460423 0.000000\n0.000000 0.000000 18.013091\nNa Co O\n40 8 32\ndirect\n0.099873 0.424359 0.752599 Na\n0.420830 0.300206 0.640693 Na\n0.579171 0.199793 0.140693 Na\n0.079171 0.800207 0.359307 Na\n0.079171 0.300206 0.140693 Na\n0.579171 0.699793 0.359307 Na\n0.420830 0.800207 0.859307 Na\n0.920830 0.199793 0.640693 Na\n0.898718 0.825679 0.171885 Na\n0.398718 0.174320 0.328115 Na\n0.601283 0.325680 0.828115 Na\n0.101282 0.674321 0.671885 Na\n0.101282 0.174320 0.828115 Na\n0.601283 0.825679 0.671885 Na\n0.398718 0.674321 0.171885 Na\n0.898718 0.325680 0.328115 Na\n0.914859 0.160075 0.002115 Na\n0.414859 0.839925 0.497885 Na\n0.585142 0.660074 0.997885 Na\n0.085142 0.339926 0.502115 Na\n0.085142 0.839925 0.997885 Na\n0.585142 0.160075 0.502115 Na\n0.414859 0.339926 0.002115 Na\n0.914859 0.660074 0.497885 Na\n0.921926 0.938392 0.565213 Na\n0.400128 0.924359 0.247401 Na\n0.599873 0.575640 0.747401 Na\n0.920830 0.699793 0.859307 Na\n0.099873 0.924359 0.747401 Na\n0.599873 0.075641 0.752599 Na\n0.400128 0.424359 0.252599 Na\n0.900128 0.575640 0.247401 Na\n0.921926 0.438391 0.934787 Na\n0.421926 0.561608 0.565213 Na\n0.578075 0.938392 0.065213 Na\n0.078074 0.061609 0.434787 Na\n0.078074 0.561608 0.065213 Na\n0.578075 0.438391 0.434787 Na\n0.421926 0.061609 0.934787 Na\n0.900128 0.075641 0.252599 Na\n0.826209 0.459535 0.622736 Co\n0.326209 0.540466 0.877264 Co\n0.673792 0.959534 0.377264 Co\n0.173791 0.040466 0.122736 Co\n0.173791 0.540466 0.377264 Co\n0.673792 0.459535 0.122736 Co\n0.326209 0.040466 0.622736 Co\n0.826209 0.959534 0.877264 Co\n0.861862 0.043070 0.120911 O\n0.361863 0.956930 0.379089 O\n0.638137 0.543070 0.879089 O\n0.138137 0.456929 0.620911 O\n0.138137 0.956930 0.879089 O\n0.638137 0.043070 0.620911 O\n0.361863 0.456929 0.120911 O\n0.861862 0.543070 0.379089 O\n0.809275 0.366081 0.046848 O\n0.309275 0.633919 0.453152 O\n0.690724 0.866082 0.953152 O\n0.190724 0.133918 0.546848 O\n0.190724 0.633919 0.953152 O\n0.690724 0.366081 0.546848 O\n0.309275 0.133918 0.046848 O\n0.809275 0.866082 0.453152 O\n0.735459 0.371453 0.710970 O\n0.235458 0.628547 0.789030 O\n0.764540 0.871453 0.289030 O\n0.264540 0.128546 0.210970 O\n0.264540 0.628547 0.289030 O\n0.764540 0.371453 0.210970 O\n0.235458 0.128546 0.710970 O\n0.735459 0.871453 0.789030 O\n0.741324 0.135445 0.875329 O\n0.241323 0.864555 0.624671 O\n0.758677 0.635445 0.124671 O\n0.258677 0.364555 0.375329 O\n0.258677 0.864555 0.124671 O\n0.758677 0.135445 0.375329 O\n0.241323 0.364555 0.875329 O\n0.741324 0.635445 0.624671 O\n",
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{
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"structure_string": "Al16 F48\n1.0\n10.326584 0.000000 0.000000\n0.000000 10.326584 0.000000\n0.000000 0.000000 7.275787\nAl F\n16 48\ndirect\n0.500000 0.336444 0.671597 Al\n0.500000 0.663556 0.671597 Al\n0.163556 0.000000 0.671597 Al\n0.836444 0.000000 0.671597 Al\n0.336444 0.500000 0.328403 Al\n0.000000 0.163556 0.328403 Al\n0.000000 0.836444 0.328403 Al\n0.663556 0.500000 0.328403 Al\n0.500000 0.000000 0.587734 Al\n0.000000 0.500000 0.412266 Al\n0.500000 0.000000 0.090699 Al\n0.000000 0.500000 0.909301 Al\n0.250000 0.750000 0.000000 Al\n0.250000 0.250000 0.000000 Al\n0.750000 0.750000 0.000000 Al\n0.750000 0.250000 0.000000 Al\n0.500000 0.500000 0.755063 F\n0.000000 0.000000 0.755063 F\n0.000000 0.000000 0.244937 F\n0.500000 0.500000 0.244937 F\n0.123432 0.876568 0.500000 F\n0.376568 0.376568 0.500000 F\n0.623432 0.623432 0.500000 F\n0.876568 0.123432 0.500000 F\n0.376568 0.623432 0.500000 F\n0.123432 0.123432 0.500000 F\n0.876568 0.876568 0.500000 F\n0.623432 0.376568 0.500000 F\n0.500000 0.173594 0.589195 F\n0.500000 0.826406 0.589195 F\n0.326406 0.000000 0.589195 F\n0.173594 0.500000 0.410805 F\n0.673594 0.000000 0.589195 F\n0.871251 0.628749 0.909254 F\n0.128749 0.371251 0.909254 F\n0.128749 0.628749 0.909254 F\n0.628749 0.871251 0.090746 F\n0.371251 0.128749 0.090746 F\n0.371251 0.871251 0.090746 F\n0.628749 0.128749 0.090746 F\n0.698063 0.372211 0.162987 F\n0.872211 0.801937 0.162987 F\n0.127789 0.198063 0.162987 F\n0.301937 0.627789 0.162987 F\n0.801937 0.872211 0.837013 F\n0.198063 0.127789 0.837013 F\n0.372211 0.698063 0.837013 F\n0.627789 0.301937 0.837013 F\n0.801937 0.127789 0.837013 F\n0.627789 0.698063 0.837013 F\n0.372211 0.301937 0.837013 F\n0.198063 0.872211 0.837013 F\n0.698063 0.627789 0.162987 F\n0.301937 0.372211 0.162987 F\n0.127789 0.801937 0.162987 F\n0.872211 0.198063 0.162987 F\n0.000000 0.500000 0.158613 F\n0.500000 0.000000 0.841387 F\n0.000000 0.500000 0.662110 F\n0.500000 0.000000 0.337890 F\n0.826406 0.500000 0.410805 F\n0.000000 0.673594 0.410805 F\n0.000000 0.326406 0.410805 F\n0.871251 0.371251 0.909254 F\n",
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{
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"structure_string": "K1 Mg6 Ti1\n1.0\n3.325351 -5.639710 0.000000\n3.325351 5.639710 0.000000\n0.000000 0.000000 5.280924\nK Mg Ti\n1 6 1\ndirect\n0.583667 0.416333 0.500000 K\n0.930120 0.593053 0.000000 Mg\n0.406947 0.069880 0.000000 Mg\n0.406311 0.593689 0.000000 Mg\n0.608366 0.928167 0.500000 Mg\n0.071833 0.391634 0.500000 Mg\n0.076621 0.923379 0.500000 Mg\n0.916136 0.083864 0.000000 Ti\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Mg",
"Ti"
],
"chemical_system": "K-Mg-Ti",
"density": 1.9515924377530816,
"density_atomic": 0.04038832182732934,
"volume": 198.07705886375018,
"volume_molar": 14.910599122553865,
"formula_full": "K1 Mg6 Ti1",
"formula_reduced": "KMg6Ti",
"formula_anonymous": "ABC6",
"energy": -16.54448532,
"energy_per_atom": -2.068060665,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.54448532,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.2975079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.989000Z",
"spacegroup": 38
},
{
"id": "mp-557624",
"created_at": "2022-09-04T14:42:50.711340Z",
"structure_string": "Ce3 P3 O12\n1.0\n3.593686 -6.224446 0.000000\n3.593686 6.224446 0.000000\n0.000000 0.000000 6.488136\nCe P O\n3 3 12\ndirect\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.166667 Ce\n0.000000 0.500000 0.833333 Ce\n0.000000 0.500000 0.333333 P\n0.500000 0.000000 0.000000 P\n0.500000 0.500000 0.666667 P\n0.136933 0.691105 0.479992 O\n0.445828 0.308895 0.520008 O\n0.308895 0.863067 0.853342 O\n0.308895 0.445828 0.813325 O\n0.445828 0.136933 0.146658 O\n0.554172 0.691105 0.520008 O\n0.863067 0.554172 0.186675 O\n0.863067 0.308895 0.479992 O\n0.554172 0.863067 0.146658 O\n0.691105 0.554172 0.813325 O\n0.691105 0.136933 0.853342 O\n0.136933 0.445828 0.186675 O\n",
"nsites": 18,
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"elements": [
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"P",
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],
"chemical_system": "Ce-O-P",
"density": 4.034677841199279,
"density_atomic": 0.062012856027585994,
"volume": 290.2623932042869,
"volume_molar": 9.711116606726018,
"formula_full": "Ce3 P3 O12",
"formula_reduced": "CePO4",
"formula_anonymous": "ABC4",
"energy": -154.7068117,
"energy_per_atom": -8.594822872222222,
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"updated_at": "2021-11-28T01:35:52.647000Z",
"spacegroup": 181
},
{
"id": "mp-1372851",
"created_at": "2022-09-04T14:42:50.716473Z",
"structure_string": "Mg6 Bi4 O14\n1.0\n2.841026 -9.790433 0.000000\n2.841026 9.790433 0.000000\n0.000000 0.000000 5.648485\nMg Bi O\n6 4 14\ndirect\n0.738822 0.738822 0.259319 Mg\n0.261178 0.261178 0.759319 Mg\n0.003725 0.591403 0.207273 Mg\n0.996275 0.408597 0.707273 Mg\n0.591403 0.003725 0.207273 Mg\n0.408597 0.996275 0.707273 Mg\n0.157633 0.366969 0.251622 Bi\n0.842367 0.633031 0.751622 Bi\n0.633031 0.842367 0.751622 Bi\n0.366969 0.157633 0.251622 Bi\n0.339772 0.921633 0.340981 O\n0.660228 0.078367 0.840981 O\n0.078367 0.660228 0.840981 O\n0.921633 0.339772 0.340981 O\n0.552462 0.260892 0.920502 O\n0.447538 0.739108 0.420502 O\n0.739108 0.447538 0.420502 O\n0.260892 0.552462 0.920502 O\n0.991633 0.837628 0.095366 O\n0.008367 0.162372 0.595366 O\n0.417280 0.417280 0.089191 O\n0.582720 0.582720 0.589191 O\n0.837628 0.991633 0.095366 O\n0.162372 0.008367 0.595366 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Mg-O",
"density": 6.371839610713438,
"density_atomic": 0.07637868172749322,
"volume": 314.2238050877615,
"volume_molar": 7.884583268255434,
"formula_full": "Mg6 Bi4 O14",
"formula_reduced": "Mg3Bi2O7",
"formula_anonymous": "A2B3C7",
"energy": -146.11638166,
"energy_per_atom": -6.0881825691666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -136.49838166,
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"total_magnetization": 0.00233,
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"updated_at": "2021-11-28T01:35:52.870000Z",
"spacegroup": 36
}
]
}