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{
"id": "mp-1227883",
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{
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{
"id": "mp-569094",
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"structure_string": "P64 Se48\n1.0\n10.448517 0.000000 0.000000\n0.000000 12.728907 0.000000\n0.000000 0.000000 28.446544\nP Se\n64 48\ndirect\n0.642687 0.002825 0.744620 P\n0.250000 0.227589 0.832778 P\n0.750000 0.821477 0.398937 P\n0.357313 0.997175 0.255380 P\n0.857313 0.502825 0.755380 P\n0.857556 0.459629 0.129958 P\n0.750000 0.321477 0.101063 P\n0.142687 0.997175 0.255380 P\n0.857313 0.002825 0.744620 P\n0.250000 0.478442 0.982322 P\n0.142513 0.973572 0.854720 P\n0.857506 0.779166 0.912646 P\n0.142494 0.720834 0.412646 P\n0.750000 0.025286 0.213687 P\n0.750000 0.042734 0.678611 P\n0.750000 0.909874 0.877328 P\n0.750000 0.542734 0.821389 P\n0.750000 0.452997 0.501582 P\n0.750000 0.772411 0.167222 P\n0.642444 0.959629 0.370042 P\n0.857556 0.959629 0.370042 P\n0.142687 0.497175 0.244620 P\n0.250000 0.228717 0.306732 P\n0.857487 0.526428 0.354720 P\n0.250000 0.974714 0.786313 P\n0.250000 0.457266 0.178611 P\n0.250000 0.047003 0.001582 P\n0.250000 0.728717 0.193268 P\n0.642494 0.279166 0.587354 P\n0.250000 0.678523 0.898937 P\n0.250000 0.727589 0.667222 P\n0.250000 0.090126 0.122672 P\n0.642687 0.502825 0.755380 P\n0.750000 0.271283 0.806732 P\n0.142513 0.473572 0.645280 P\n0.357506 0.720834 0.412646 P\n0.357487 0.473572 0.645280 P\n0.357313 0.497175 0.244620 P\n0.642513 0.026428 0.145280 P\n0.857487 0.026428 0.145280 P\n0.750000 0.409874 0.622672 P\n0.250000 0.474714 0.713687 P\n0.750000 0.021558 0.482322 P\n0.750000 0.272411 0.332778 P\n0.250000 0.547003 0.498418 P\n0.357556 0.540371 0.870042 P\n0.750000 0.521558 0.017678 P\n0.250000 0.978442 0.517678 P\n0.642513 0.526428 0.354720 P\n0.142444 0.040371 0.629958 P\n0.750000 0.952997 0.998418 P\n0.250000 0.590126 0.377328 P\n0.857506 0.279166 0.587354 P\n0.142494 0.220834 0.087354 P\n0.357487 0.973572 0.854720 P\n0.642444 0.459629 0.129958 P\n0.250000 0.178523 0.601063 P\n0.750000 0.525286 0.286313 P\n0.750000 0.771283 0.693268 P\n0.250000 0.957266 0.321389 P\n0.142444 0.540371 0.870042 P\n0.642494 0.779166 0.912646 P\n0.357506 0.220834 0.087354 P\n0.357556 0.040371 0.629958 P\n0.916127 0.832757 0.737002 Se\n0.915957 0.841911 0.983827 Se\n0.584107 0.857923 0.132260 Se\n0.250000 0.105978 0.364943 Se\n0.084107 0.642077 0.632260 Se\n0.083873 0.167243 0.262998 Se\n0.750000 0.342755 0.022123 Se\n0.583930 0.056638 0.433094 Se\n0.415957 0.158089 0.016173 Se\n0.584107 0.357923 0.367740 Se\n0.083930 0.443362 0.933094 Se\n0.416127 0.167243 0.262998 Se\n0.583930 0.556638 0.066906 Se\n0.750000 0.894022 0.635057 Se\n0.250000 0.605978 0.135057 Se\n0.415893 0.642077 0.632260 Se\n0.084043 0.158089 0.016173 Se\n0.084107 0.142077 0.867740 Se\n0.916070 0.056638 0.433094 Se\n0.750000 0.356193 0.262071 Se\n0.915893 0.357923 0.367740 Se\n0.916070 0.556638 0.066906 Se\n0.750000 0.394022 0.864943 Se\n0.915957 0.341911 0.516173 Se\n0.416070 0.943362 0.566906 Se\n0.416070 0.443362 0.933094 Se\n0.250000 0.157245 0.522123 Se\n0.750000 0.842755 0.477877 Se\n0.916127 0.332757 0.762998 Se\n0.750000 0.856193 0.237929 Se\n0.750000 0.544217 0.570505 Se\n0.583873 0.332757 0.762998 Se\n0.250000 0.657245 0.977877 Se\n0.250000 0.143807 0.762071 Se\n0.083873 0.667243 0.237002 Se\n0.750000 0.044217 0.929495 Se\n0.584043 0.841911 0.983827 Se\n0.584043 0.341911 0.516173 Se\n0.415893 0.142077 0.867740 Se\n0.416127 0.667243 0.237002 Se\n0.583873 0.832757 0.737002 Se\n0.250000 0.643807 0.737929 Se\n0.915893 0.857923 0.132260 Se\n0.250000 0.455783 0.429495 Se\n0.250000 0.955783 0.070505 Se\n0.415957 0.658089 0.483827 Se\n0.084043 0.658089 0.483827 Se\n0.083930 0.943362 0.566906 Se\n",
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{
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"structure_string": "Ca4 Mn4 Ge4 O16\n1.0\n5.151772 0.000000 0.000000\n0.000000 6.605767 0.000000\n0.000000 0.000000 11.444211\nCa Mn Ge O\n4 4 4 16\ndirect\n0.010493 0.750000 0.722745 Ca\n0.989507 0.250000 0.277255 Ca\n0.510493 0.250000 0.777255 Ca\n0.489507 0.750000 0.222745 Ca\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.574304 0.750000 0.911464 Ge\n0.425696 0.250000 0.088536 Ge\n0.074304 0.250000 0.588536 Ge\n0.925696 0.750000 0.411464 Ge\n0.231852 0.750000 0.913275 O\n0.768148 0.250000 0.086725 O\n0.731852 0.250000 0.586725 O\n0.268148 0.750000 0.413275 O\n0.764722 0.750000 0.551753 O\n0.235278 0.250000 0.448247 O\n0.264722 0.250000 0.948247 O\n0.735278 0.750000 0.051753 O\n0.726410 0.536921 0.843900 O\n0.273590 0.463079 0.156100 O\n0.226410 0.463079 0.656100 O\n0.273590 0.036921 0.156100 O\n0.773590 0.536921 0.343900 O\n0.726410 0.963079 0.843900 O\n0.773590 0.963079 0.343900 O\n0.226410 0.036921 0.656100 O\n",
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"nelements": 4,
"elements": [
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"Ge",
"O"
],
"chemical_system": "Ca-Ge-Mn-O",
"density": 3.9507767106851066,
"density_atomic": 0.07189394075758355,
"volume": 389.462584815209,
"volume_molar": 8.376423237537956,
"formula_full": "Ca4 Mn4 Ge4 O16",
"formula_reduced": "CaMnGeO4",
"formula_anonymous": "ABCD4",
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"energy_per_atom": -7.6518854464285715,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.5887925,
"band_gap": 1.7912999999999997,
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"total_magnetization": 19.998661,
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"updated_at": "2021-11-28T01:34:33.752000Z",
"spacegroup": 62
},
{
"id": "mp-1192415",
"created_at": "2022-09-04T14:39:41.358948Z",
"structure_string": "Yb4 Tm8 S16\n1.0\n3.838580 0.000000 0.000000\n0.000000 12.816304 0.000000\n0.000000 0.000000 13.012143\nYb Tm S\n4 8 16\ndirect\n0.250000 0.368609 0.583687 Yb\n0.250000 0.868609 0.916313 Yb\n0.750000 0.631391 0.416313 Yb\n0.750000 0.131391 0.083687 Yb\n0.250000 0.107353 0.416699 Tm\n0.250000 0.607353 0.083301 Tm\n0.750000 0.892647 0.583301 Tm\n0.750000 0.392647 0.916699 Tm\n0.250000 0.146842 0.797495 Tm\n0.250000 0.646842 0.702505 Tm\n0.750000 0.853158 0.202505 Tm\n0.750000 0.353158 0.297495 Tm\n0.250000 0.216668 0.237051 S\n0.250000 0.716668 0.262949 S\n0.750000 0.783332 0.762949 S\n0.750000 0.283332 0.737051 S\n0.250000 0.257559 0.974128 S\n0.250000 0.757559 0.525872 S\n0.750000 0.742441 0.025872 S\n0.750000 0.242441 0.474128 S\n0.250000 0.469787 0.382756 S\n0.250000 0.969787 0.117244 S\n0.750000 0.530213 0.617244 S\n0.750000 0.030213 0.882756 S\n0.250000 0.033724 0.618061 S\n0.250000 0.533724 0.881939 S\n0.750000 0.966276 0.381939 S\n0.750000 0.466276 0.118061 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Tm",
"S"
],
"chemical_system": "S-Tm-Yb",
"density": 6.631964215388252,
"density_atomic": 0.043739700756659824,
"volume": 640.1506986930336,
"volume_molar": 13.76813433979213,
"formula_full": "Yb4 Tm8 S16",
"formula_reduced": "Yb(TmS2)2",
"formula_anonymous": "AB2C4",
"energy": -175.97283542,
"energy_per_atom": -6.284744122142857,
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"energy_uncorrected": -167.92483542,
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"total_magnetization": 0.003423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.021000Z",
"spacegroup": 62
}
]
}