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{
"id": "mp-1245337",
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"structure_string": "Si40 Ni16 N64\n1.0\n10.652337 0.000000 0.000000\n-0.000000 9.822873 0.000000\n0.000000 0.000000 13.601039\nSi Ni N\n40 16 64\ndirect\n0.390112 0.241073 0.833628 Si\n0.890112 0.258927 0.166372 Si\n0.609888 0.741073 0.666372 Si\n0.109888 0.758927 0.333628 Si\n0.609888 0.758927 0.166372 Si\n0.109888 0.741073 0.833628 Si\n0.390112 0.258927 0.333628 Si\n0.890112 0.241073 0.666372 Si\n0.151674 0.239425 0.715906 Si\n0.651674 0.260575 0.284094 Si\n0.848326 0.739425 0.784094 Si\n0.348326 0.760575 0.215906 Si\n0.848326 0.760575 0.284094 Si\n0.348326 0.739425 0.715906 Si\n0.151674 0.260575 0.215906 Si\n0.651674 0.239425 0.784094 Si\n0.254520 0.986797 0.826122 Si\n0.754520 0.513203 0.173878 Si\n0.745480 0.486797 0.673878 Si\n0.245480 0.013203 0.326122 Si\n0.745480 0.013203 0.173878 Si\n0.245480 0.486797 0.826122 Si\n0.254520 0.513203 0.326122 Si\n0.754520 0.986797 0.673878 Si\n0.976676 0.011842 0.799241 Si\n0.476676 0.488158 0.200759 Si\n0.023324 0.511842 0.700759 Si\n0.523324 0.988158 0.299241 Si\n0.023324 0.988158 0.200759 Si\n0.523324 0.511842 0.799241 Si\n0.976676 0.488158 0.299241 Si\n0.476676 0.011842 0.700759 Si\n0.800139 0.136908 0.975521 Si\n0.300139 0.363092 0.024479 Si\n0.199861 0.636908 0.524479 Si\n0.699861 0.863092 0.475521 Si\n0.199861 0.863092 0.024479 Si\n0.699861 0.636908 0.975521 Si\n0.800139 0.363092 0.475521 Si\n0.300139 0.136908 0.524479 Si\n0.051276 0.153265 0.017499 Ni\n0.551276 0.346735 0.982501 Ni\n0.948724 0.653265 0.482501 Ni\n0.448724 0.846735 0.517499 Ni\n0.948724 0.846735 0.982501 Ni\n0.448724 0.653265 0.017499 Ni\n0.051276 0.346735 0.517499 Ni\n0.551276 0.153265 0.482501 Ni\n0.276541 0.112539 0.026895 Ni\n0.776541 0.387461 0.973105 Ni\n0.723459 0.612539 0.473105 Ni\n0.223459 0.887461 0.526895 Ni\n0.723459 0.887461 0.973105 Ni\n0.223459 0.612539 0.026895 Ni\n0.276541 0.387461 0.526895 Ni\n0.776541 0.112539 0.473105 Ni\n0.892985 0.258120 0.037703 N\n0.392985 0.241880 0.962297 N\n0.107015 0.758120 0.462297 N\n0.607015 0.741880 0.537703 N\n0.107015 0.741880 0.962297 N\n0.607015 0.758120 0.037703 N\n0.892985 0.241880 0.537703 N\n0.392985 0.258120 0.462297 N\n0.925555 0.047722 0.920219 N\n0.425555 0.452278 0.079781 N\n0.074445 0.547722 0.579781 N\n0.574445 0.952278 0.420219 N\n0.074445 0.952278 0.079781 N\n0.574445 0.547722 0.920219 N\n0.925555 0.452278 0.420219 N\n0.425555 0.047722 0.579781 N\n0.696798 0.241428 0.907979 N\n0.196798 0.258572 0.092021 N\n0.303202 0.741428 0.592021 N\n0.803202 0.758572 0.407979 N\n0.303202 0.758572 0.092021 N\n0.803202 0.741428 0.907979 N\n0.696798 0.258572 0.407979 N\n0.196798 0.241428 0.592021 N\n0.287477 0.964001 0.947889 N\n0.787477 0.535999 0.052111 N\n0.712523 0.464001 0.552111 N\n0.212523 0.035999 0.447889 N\n0.712523 0.035999 0.052111 N\n0.212523 0.464001 0.947889 N\n0.287477 0.535999 0.447889 N\n0.787477 0.964001 0.552111 N\n0.009290 0.154255 0.725386 N\n0.509290 0.345745 0.274614 N\n0.990710 0.654255 0.774614 N\n0.490710 0.845745 0.225386 N\n0.990710 0.845745 0.274614 N\n0.490710 0.654255 0.725386 N\n0.009290 0.345745 0.225386 N\n0.509290 0.154255 0.774614 N\n0.364036 0.907793 0.752498 N\n0.864036 0.592207 0.247502 N\n0.635964 0.407793 0.747502 N\n0.135964 0.092207 0.252498 N\n0.635964 0.092207 0.247502 N\n0.135964 0.407793 0.752498 N\n0.364036 0.592207 0.252498 N\n0.864036 0.907793 0.747502 N\n0.254675 0.159126 0.794267 N\n0.754675 0.340874 0.205733 N\n0.745325 0.659126 0.705733 N\n0.245325 0.840874 0.294267 N\n0.745325 0.840874 0.205733 N\n0.245325 0.659126 0.794267 N\n0.254675 0.340874 0.294267 N\n0.754675 0.159126 0.705733 N\n0.111356 0.912650 0.800226 N\n0.611356 0.587350 0.199774 N\n0.888644 0.412650 0.699774 N\n0.388644 0.087350 0.300226 N\n0.888644 0.087350 0.199774 N\n0.388644 0.412650 0.800226 N\n0.111356 0.587350 0.300226 N\n0.611356 0.912650 0.699774 N\n",
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"elements": [
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"Ni",
"N"
],
"chemical_system": "N-Ni-Si",
"density": 3.452472385131863,
"density_atomic": 0.08431905558901717,
"volume": 1423.1658450362243,
"volume_molar": 7.142087536360409,
"formula_full": "Si40 Ni16 N64",
"formula_reduced": "Si5(NiN4)2",
"formula_anonymous": "A2B5C8",
"energy": -939.06497116,
"energy_per_atom": -7.825541426333333,
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"updated_at": "2021-11-28T01:35:21.652000Z",
"spacegroup": 61
},
{
"id": "mp-851105",
"created_at": "2022-09-04T14:44:08.596436Z",
"structure_string": "Li16 Cu16 S24 O96\n1.0\n8.646496 0.000000 0.000000\n0.000000 8.680903 0.000000\n0.000000 0.000000 24.131490\nLi Cu S O\n16 16 24 96\ndirect\n0.037562 0.623532 0.290931 Li\n0.037562 0.876468 0.790931 Li\n0.146502 0.931142 0.008169 Li\n0.146502 0.568858 0.508169 Li\n0.353498 0.068858 0.508169 Li\n0.353498 0.431142 0.008169 Li\n0.462438 0.123532 0.290931 Li\n0.462438 0.376468 0.790931 Li\n0.537562 0.623532 0.209069 Li\n0.537562 0.876468 0.709069 Li\n0.646502 0.568858 0.991831 Li\n0.646502 0.931142 0.491831 Li\n0.853498 0.431142 0.491831 Li\n0.853498 0.068858 0.991831 Li\n0.962438 0.123532 0.209069 Li\n0.962438 0.376468 0.709069 Li\n0.006265 0.401604 0.065674 Cu\n0.006265 0.098396 0.565674 Cu\n0.997630 0.797169 0.179404 Cu\n0.997630 0.702831 0.679404 Cu\n0.502370 0.297169 0.179404 Cu\n0.502370 0.202831 0.679404 Cu\n0.493735 0.598396 0.565674 Cu\n0.493735 0.901604 0.065674 Cu\n0.506265 0.401604 0.434326 Cu\n0.506265 0.098396 0.934326 Cu\n0.497630 0.702831 0.820596 Cu\n0.497630 0.797169 0.320596 Cu\n0.002370 0.297169 0.320596 Cu\n0.002370 0.202831 0.820596 Cu\n0.993735 0.901604 0.434326 Cu\n0.993735 0.598396 0.934326 Cu\n0.142455 0.947928 0.297911 S\n0.142455 0.552072 0.797911 S\n0.147739 0.252881 0.444540 S\n0.147739 0.247119 0.944540 S\n0.195797 0.094149 0.115746 S\n0.195797 0.405851 0.615746 S\n0.304203 0.594149 0.115746 S\n0.304203 0.905851 0.615746 S\n0.352261 0.752881 0.444540 S\n0.352261 0.747119 0.944540 S\n0.357545 0.447928 0.297911 S\n0.357545 0.052072 0.797911 S\n0.642455 0.552072 0.702089 S\n0.642455 0.947928 0.202089 S\n0.647739 0.252881 0.055460 S\n0.647739 0.247119 0.555460 S\n0.695797 0.094149 0.384254 S\n0.695797 0.405851 0.884254 S\n0.804203 0.594149 0.384254 S\n0.804203 0.905851 0.884254 S\n0.852261 0.752881 0.055460 S\n0.852261 0.747119 0.555460 S\n0.857545 0.447928 0.202089 S\n0.857545 0.052072 0.702089 S\n0.061960 0.388826 0.464012 O\n0.061960 0.111174 0.964012 O\n0.079975 0.098378 0.277753 O\n0.079975 0.401622 0.777753 O\n0.084791 0.105859 0.471052 O\n0.084791 0.394141 0.971052 O\n0.085584 0.907980 0.353268 O\n0.085584 0.592020 0.853268 O\n0.093094 0.189328 0.080253 O\n0.093094 0.310672 0.580253 O\n0.090744 0.822850 0.258978 O\n0.090744 0.677150 0.758978 O\n0.096593 0.008556 0.156430 O\n0.096593 0.491444 0.656430 O\n0.139594 0.235817 0.383711 O\n0.139594 0.264183 0.883711 O\n0.185568 0.457945 0.295827 O\n0.185568 0.042055 0.795827 O\n0.190280 0.683832 0.146701 O\n0.190280 0.816168 0.646701 O\n0.187295 0.763683 0.463022 O\n0.187295 0.736317 0.963022 O\n0.227864 0.017439 0.576234 O\n0.227864 0.482561 0.076234 O\n0.272136 0.982561 0.076234 O\n0.272136 0.517439 0.576234 O\n0.312705 0.236317 0.963022 O\n0.312705 0.263683 0.463022 O\n0.309720 0.183832 0.146701 O\n0.309720 0.316168 0.646701 O\n0.314432 0.957945 0.295827 O\n0.314432 0.542055 0.795827 O\n0.360406 0.735817 0.383711 O\n0.360406 0.764183 0.883711 O\n0.403407 0.991444 0.656430 O\n0.403407 0.508556 0.156430 O\n0.409256 0.322850 0.258978 O\n0.409256 0.177150 0.758978 O\n0.406906 0.689328 0.080253 O\n0.406906 0.810672 0.580253 O\n0.414416 0.092020 0.853268 O\n0.414416 0.407980 0.353268 O\n0.415209 0.894141 0.971052 O\n0.415209 0.605859 0.471052 O\n0.420025 0.598378 0.277753 O\n0.420025 0.901622 0.777753 O\n0.438040 0.611174 0.964012 O\n0.438040 0.888826 0.464012 O\n0.561960 0.388826 0.035988 O\n0.561960 0.111174 0.535988 O\n0.579975 0.098378 0.222247 O\n0.579975 0.401622 0.722247 O\n0.584791 0.105859 0.028948 O\n0.584791 0.394141 0.528948 O\n0.585584 0.592020 0.646732 O\n0.585584 0.907980 0.146732 O\n0.593094 0.189328 0.419747 O\n0.593094 0.310672 0.919747 O\n0.590744 0.822850 0.241022 O\n0.590744 0.677150 0.741022 O\n0.596593 0.008556 0.343570 O\n0.596593 0.491444 0.843570 O\n0.639594 0.235817 0.116289 O\n0.639594 0.264183 0.616289 O\n0.685568 0.457945 0.204173 O\n0.685568 0.042055 0.704173 O\n0.690280 0.683832 0.353299 O\n0.690280 0.816168 0.853299 O\n0.687295 0.763683 0.036978 O\n0.687295 0.736317 0.536978 O\n0.727864 0.482561 0.423766 O\n0.727864 0.017439 0.923766 O\n0.772136 0.982561 0.423766 O\n0.772136 0.517439 0.923766 O\n0.812705 0.263683 0.036978 O\n0.812705 0.236317 0.536978 O\n0.809720 0.183832 0.353299 O\n0.809720 0.316168 0.853299 O\n0.814432 0.542055 0.704173 O\n0.814432 0.957945 0.204173 O\n0.860406 0.735817 0.116289 O\n0.860406 0.764183 0.616289 O\n0.903407 0.508556 0.343570 O\n0.903407 0.991444 0.843570 O\n0.909256 0.322850 0.241022 O\n0.909256 0.177150 0.741022 O\n0.906906 0.689328 0.419747 O\n0.906906 0.810672 0.919747 O\n0.914416 0.407980 0.146732 O\n0.914416 0.092020 0.646732 O\n0.915209 0.605859 0.028948 O\n0.915209 0.894141 0.528948 O\n0.920025 0.598378 0.222247 O\n0.920025 0.901622 0.722247 O\n0.938040 0.611174 0.535988 O\n0.938040 0.888826 0.035988 O\n",
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"elements": [
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"chemical_system": "Cu-Li-O-S",
"density": 3.147537811245122,
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"volume": 1811.2949931755459,
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"formula_full": "Li16 Cu16 S24 O96",
"formula_reduced": "Li2Cu2(SO4)3",
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"energy": -938.76399358,
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},
{
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},
{
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"created_at": "2022-09-04T14:40:24.466844Z",
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}
]
}