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{
"id": "mp-1041845",
"created_at": "2022-09-04T14:41:14.948037Z",
"structure_string": "Mg8 Mn8 Si16 O48\n1.0\n5.334934 0.000000 0.000000\n0.000000 9.097246 0.000000\n0.000000 0.000000 18.664053\nMg Mn Si O\n8 8 16 48\ndirect\n0.616273 0.151039 0.374926 Mg\n0.383727 0.848961 0.625074 Mg\n0.616273 0.651039 0.125074 Mg\n0.116273 0.848961 0.125074 Mg\n0.883727 0.151039 0.874926 Mg\n0.383727 0.348961 0.874926 Mg\n0.116273 0.348961 0.374926 Mg\n0.883727 0.651039 0.625074 Mg\n0.380555 0.984458 0.876862 Mn\n0.619445 0.015542 0.123138 Mn\n0.880555 0.015542 0.623138 Mn\n0.119445 0.984458 0.376862 Mn\n0.380555 0.484458 0.623138 Mn\n0.619445 0.515542 0.376862 Mn\n0.880555 0.515542 0.876862 Mn\n0.119445 0.484458 0.123138 Mn\n0.559672 0.660922 0.771049 Si\n0.707980 0.836625 0.475919 Si\n0.792020 0.836625 0.975919 Si\n0.940328 0.160922 0.228951 Si\n0.059672 0.339078 0.728951 Si\n0.440328 0.839078 0.271049 Si\n0.207980 0.663375 0.475919 Si\n0.707980 0.336625 0.024081 Si\n0.792020 0.336625 0.524081 Si\n0.940328 0.660922 0.271049 Si\n0.440328 0.339078 0.228951 Si\n0.559672 0.160922 0.728951 Si\n0.292020 0.163375 0.524081 Si\n0.059672 0.839078 0.771049 Si\n0.292020 0.663375 0.975919 Si\n0.207980 0.163375 0.024081 Si\n0.943523 0.502566 0.310221 O\n0.285930 0.012886 0.064403 O\n0.056477 0.497434 0.689779 O\n0.707555 0.336325 0.936342 O\n0.207555 0.163675 0.936342 O\n0.919975 0.211542 0.051169 O\n0.944101 0.664708 0.183595 O\n0.055899 0.835292 0.683595 O\n0.707555 0.836325 0.563658 O\n0.944101 0.164708 0.316405 O\n0.443523 0.497434 0.189779 O\n0.792445 0.336325 0.436342 O\n0.714070 0.987114 0.935597 O\n0.444101 0.835292 0.183595 O\n0.556477 0.002566 0.689779 O\n0.285930 0.512886 0.435597 O\n0.443523 0.997434 0.310221 O\n0.169552 0.768275 0.301266 O\n0.330448 0.768275 0.801266 O\n0.580025 0.711542 0.948831 O\n0.792445 0.836325 0.063658 O\n0.555899 0.664708 0.683595 O\n0.785930 0.487114 0.064403 O\n0.169552 0.268275 0.198734 O\n0.292445 0.163675 0.436342 O\n0.555899 0.164708 0.816405 O\n0.714070 0.487114 0.564403 O\n0.207555 0.663675 0.563658 O\n0.214070 0.512886 0.935597 O\n0.669552 0.731725 0.301266 O\n0.056477 0.997434 0.810221 O\n0.830448 0.731725 0.801266 O\n0.830448 0.231725 0.698734 O\n0.785930 0.987114 0.435597 O\n0.292445 0.663675 0.063658 O\n0.214070 0.012886 0.564403 O\n0.330448 0.268275 0.698734 O\n0.080025 0.788458 0.948831 O\n0.419975 0.788458 0.448831 O\n0.669552 0.231725 0.198734 O\n0.419975 0.288458 0.051169 O\n0.580025 0.211542 0.551169 O\n0.080025 0.288458 0.551169 O\n0.444101 0.335292 0.316405 O\n0.556477 0.502566 0.810221 O\n0.919975 0.711542 0.448831 O\n0.055899 0.335292 0.816405 O\n0.943523 0.002566 0.189779 O\n",
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"elements": [
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"Mn",
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],
"chemical_system": "Mg-Mn-O-Si",
"density": 3.3937284812199633,
"density_atomic": 0.08831714844241541,
"volume": 905.8263475542537,
"volume_molar": 6.818767211360497,
"formula_full": "Mg8 Mn8 Si16 O48",
"formula_reduced": "MgMn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -651.5946281900001,
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"energy_uncorrected": -605.27462819,
"band_gap": 3.1024000000000003,
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"updated_at": "2021-11-28T01:35:13.925000Z",
"spacegroup": 61
},
{
"id": "mp-754892",
"created_at": "2022-09-04T14:41:13.243372Z",
"structure_string": "Rb3 Cl1 O1\n1.0\n5.533679 0.000000 0.000000\n0.000000 5.533679 0.000000\n0.000000 0.000000 5.533679\nRb Cl O\n3 1 1\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-O-Rb",
"density": 3.0168557789202524,
"density_atomic": 0.0295072078543845,
"volume": 169.45012298942564,
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"formula_full": "Rb3 Cl1 O1",
"formula_reduced": "Rb3ClO",
"formula_anonymous": "ABC3",
"energy": -17.501883409999998,
"energy_per_atom": -3.5003766819999997,
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"energy_uncorrected": -16.20088341,
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"total_magnetization": 4.69e-05,
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"updated_at": "2021-11-28T01:35:13.853000Z",
"spacegroup": 221
},
{
"id": "mp-1201",
"created_at": "2022-09-04T14:41:16.390597Z",
"structure_string": "Sb2 Te3\n1.0\n10.524230 -2.166418 0.000000\n10.524230 2.166418 0.000000\n10.078272 0.000000 3.725752\nSb Te\n2 3\ndirect\n0.603278 0.603278 0.603278 Sb\n0.396722 0.396722 0.396722 Sb\n0.784625 0.784625 0.784625 Te\n0.215375 0.215375 0.215375 Te\n0.000000 0.000000 0.000000 Te\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Sb-Te",
"density": 6.121655030547824,
"density_atomic": 0.029430218012246948,
"volume": 169.89340676713044,
"volume_molar": 20.46244019495192,
"formula_full": "Sb2 Te3",
"formula_reduced": "Sb2Te3",
"formula_anonymous": "A2B3",
"energy": -19.60391939,
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"updated_at": "2021-11-28T01:35:18.480000Z",
"spacegroup": 166
},
{
"id": "mp-1202195",
"created_at": "2022-09-04T14:41:14.921528Z",
"structure_string": "Pr8 Zr4 S20\n1.0\n7.453222 0.000000 0.000000\n0.000000 8.039291 0.000000\n0.000000 0.000000 11.837529\nPr Zr S\n8 4 20\ndirect\n0.527630 0.498569 0.322872 Pr\n0.972370 0.001431 0.822872 Pr\n0.472370 0.998569 0.677128 Pr\n0.027630 0.501431 0.177128 Pr\n0.472370 0.501431 0.677128 Pr\n0.027630 0.998569 0.177128 Pr\n0.527630 0.001431 0.322872 Pr\n0.972370 0.498569 0.822872 Pr\n0.076503 0.750000 0.492768 Zr\n0.423497 0.750000 0.992768 Zr\n0.923497 0.250000 0.507232 Zr\n0.576503 0.250000 0.007232 Zr\n0.840663 0.964820 0.588504 S\n0.659337 0.535180 0.088504 S\n0.159337 0.464820 0.411496 S\n0.340663 0.035180 0.911496 S\n0.159337 0.035180 0.411496 S\n0.340663 0.464820 0.911496 S\n0.840663 0.535180 0.588504 S\n0.659337 0.964820 0.088504 S\n0.837117 0.750000 0.319198 S\n0.662883 0.750000 0.819198 S\n0.162883 0.250000 0.680802 S\n0.337117 0.250000 0.180802 S\n0.442129 0.750000 0.495385 S\n0.057871 0.750000 0.995385 S\n0.557871 0.250000 0.504615 S\n0.942129 0.250000 0.004615 S\n0.184601 0.750000 0.705185 S\n0.315399 0.750000 0.205185 S\n0.815399 0.250000 0.294815 S\n0.684601 0.250000 0.794815 S\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Pr-S-Zr",
"density": 4.994708761373266,
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"volume": 709.2884083485595,
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"formula_full": "Pr8 Zr4 S20",
"formula_reduced": "Pr2ZrS5",
"formula_anonymous": "AB2C5",
"energy": -225.58896399,
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"updated_at": "2021-11-28T01:35:16.849000Z",
"spacegroup": 62
},
{
"id": "mp-1200599",
"created_at": "2022-09-04T14:41:13.251158Z",
"structure_string": "Na4 Al12 P8 O56\n1.0\n7.166496 0.000000 0.000000\n0.000000 7.166496 0.000000\n0.000000 0.000000 19.392317\nNa Al P O\n4 12 8 56\ndirect\n0.883658 0.116342 0.250000 Na\n0.116342 0.883658 0.750000 Na\n0.616342 0.616342 0.000000 Na\n0.383658 0.383658 0.500000 Na\n0.903897 0.395772 0.485414 Al\n0.096103 0.604228 0.985414 Al\n0.895772 0.596103 0.235414 Al\n0.104228 0.403897 0.735414 Al\n0.604228 0.096103 0.014586 Al\n0.395772 0.903897 0.514586 Al\n0.596103 0.895772 0.764586 Al\n0.403897 0.104228 0.264586 Al\n0.613985 0.386015 0.750000 Al\n0.386015 0.613985 0.250000 Al\n0.886015 0.886015 0.500000 Al\n0.113985 0.113986 0.000000 Al\n0.636648 0.132599 0.403918 P\n0.363352 0.867401 0.903918 P\n0.632599 0.863352 0.153918 P\n0.367401 0.136648 0.653918 P\n0.867401 0.363352 0.096082 P\n0.132599 0.636648 0.596082 P\n0.863352 0.632599 0.846082 P\n0.136648 0.367401 0.346082 P\n0.460402 0.074373 0.444176 O\n0.539598 0.925627 0.944176 O\n0.574373 0.039598 0.194176 O\n0.425627 0.960402 0.694176 O\n0.925627 0.539598 0.055824 O\n0.074373 0.460402 0.555824 O\n0.039598 0.574373 0.805824 O\n0.960402 0.425627 0.305824 O\n0.806091 0.998399 0.416167 O\n0.193909 0.001601 0.916167 O\n0.498399 0.693909 0.166167 O\n0.501601 0.306091 0.666167 O\n0.001601 0.193909 0.083833 O\n0.998399 0.806091 0.583833 O\n0.693909 0.498399 0.833833 O\n0.306091 0.501601 0.333833 O\n0.695712 0.330747 0.428550 O\n0.304288 0.669253 0.928550 O\n0.830747 0.804288 0.178550 O\n0.169253 0.195712 0.678550 O\n0.669253 0.304288 0.071450 O\n0.330747 0.695712 0.571450 O\n0.804288 0.830747 0.821450 O\n0.195712 0.169253 0.321450 O\n0.600095 0.136187 0.325973 O\n0.399905 0.863813 0.825973 O\n0.636187 0.899905 0.075973 O\n0.363813 0.100095 0.575973 O\n0.863813 0.399905 0.174027 O\n0.136187 0.600095 0.674027 O\n0.899905 0.636187 0.924027 O\n0.100095 0.363813 0.424027 O\n0.632374 0.147380 0.786048 O\n0.367626 0.852620 0.286048 O\n0.647380 0.867626 0.536048 O\n0.352620 0.132374 0.036048 O\n0.852620 0.367626 0.713952 O\n0.147380 0.632374 0.213952 O\n0.867626 0.647380 0.463952 O\n0.132374 0.352620 0.963952 O\n0.699755 0.474988 0.541293 O\n0.300245 0.525012 0.041293 O\n0.974988 0.800245 0.291293 O\n0.025012 0.199755 0.791293 O\n0.525012 0.300245 0.958707 O\n0.474988 0.699755 0.458707 O\n0.800245 0.974988 0.708707 O\n0.199755 0.025012 0.208707 O\n0.897786 0.144458 0.517232 O\n0.102214 0.855542 0.017232 O\n0.644458 0.602214 0.267232 O\n0.355542 0.397786 0.767232 O\n0.855542 0.102214 0.982768 O\n0.144458 0.897786 0.482768 O\n0.602214 0.644458 0.732768 O\n0.397786 0.355542 0.232768 O\n",
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{
"id": "mp-23617",
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"structure_string": "Mg6 B14 Cl2 O26\n1.0\n0.000000 6.086001 6.086001\n6.086001 0.000000 6.086001\n6.086001 6.086001 0.000000\nMg B Cl O\n6 14 2 26\ndirect\n0.250000 0.750000 0.750000 Mg\n0.250000 0.250000 0.750000 Mg\n0.250000 0.750000 0.250000 Mg\n0.750000 0.250000 0.250000 Mg\n0.750000 0.750000 0.250000 Mg\n0.750000 0.250000 0.750000 Mg\n0.500000 0.000000 0.000000 B\n0.830640 0.830640 0.830640 B\n0.830640 0.830640 0.508081 B\n0.500000 0.500000 0.000000 B\n0.330640 0.330640 0.330640 B\n0.008081 0.330640 0.330640 B\n0.830640 0.508081 0.830640 B\n0.000000 0.500000 0.500000 B\n0.500000 0.000000 0.500000 B\n0.330640 0.330640 0.008081 B\n0.508081 0.830640 0.830640 B\n0.330640 0.008081 0.330640 B\n0.000000 0.500000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.508026 0.354188 0.187303 O\n0.854188 0.450483 0.008026 O\n0.950483 0.354188 0.508026 O\n0.450483 0.687303 0.008026 O\n0.508026 0.950483 0.354188 O\n0.950483 0.508026 0.187303 O\n0.450483 0.854188 0.687303 O\n0.354188 0.187303 0.508026 O\n0.008026 0.687303 0.854188 O\n0.187303 0.508026 0.354188 O\n0.008026 0.854188 0.450483 O\n0.854188 0.008026 0.687303 O\n0.508026 0.187303 0.950483 O\n0.354188 0.508026 0.950483 O\n0.187303 0.950483 0.508026 O\n0.250000 0.250000 0.250000 O\n0.687303 0.854188 0.008026 O\n0.354188 0.950483 0.187303 O\n0.008026 0.450483 0.687303 O\n0.950483 0.187303 0.354188 O\n0.687303 0.008026 0.450483 O\n0.687303 0.450483 0.854188 O\n0.750000 0.750000 0.750000 O\n0.450483 0.008026 0.854188 O\n0.187303 0.354188 0.950483 O\n0.854188 0.687303 0.450483 O\n",
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{
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