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{
"id": "mp-675067",
"created_at": "2022-09-04T14:46:57.597647Z",
"structure_string": "Sm4 Zn2 S8\n1.0\n-4.158576 4.158576 4.441097\n4.158576 -4.158576 4.441097\n4.158576 4.158576 -4.441097\nSm Zn S\n4 2 8\ndirect\n0.875000 0.479239 0.104239 Sm\n0.229239 0.125000 0.604239 Sm\n0.375000 0.770761 0.895761 Sm\n0.520761 0.625000 0.395761 Sm\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.646646 0.993389 0.781125 S\n0.103354 0.384479 0.846743 S\n0.743389 0.896646 0.281125 S\n0.006611 0.787736 0.653257 S\n0.212264 0.865521 0.218875 S\n0.134479 0.353354 0.346743 S\n0.537736 0.256611 0.153257 S\n0.615521 0.462264 0.718875 S\n",
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{
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"spacegroup": 15
},
{
"id": "mp-1023506",
"created_at": "2022-09-04T14:46:57.600100Z",
"structure_string": "Mg15 Al1\n1.0\n3.182682 -5.512567 0.000000\n3.182682 5.512567 0.000000\n0.000000 0.000000 10.248403\nMg Al\n15 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.998792 0.499396 0.500000 Mg\n0.000406 0.500203 0.000000 Mg\n0.500604 0.499396 0.500000 Mg\n0.499797 0.500203 0.000000 Mg\n0.500604 0.001208 0.500000 Mg\n0.499797 0.999594 0.000000 Mg\n0.165657 0.331315 0.252396 Mg\n0.165657 0.331315 0.747604 Mg\n0.165657 0.834343 0.252396 Mg\n0.165657 0.834343 0.747604 Mg\n0.668685 0.834343 0.252396 Mg\n0.668685 0.834343 0.747604 Mg\n0.666667 0.333333 0.250013 Mg\n0.666667 0.333333 0.749987 Mg\n0.000000 0.000000 0.500000 Al\n",
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},
{
"id": "mp-675638",
"created_at": "2022-09-04T14:46:57.600529Z",
"structure_string": "Pr4 Pb2 S8\n1.0\n-4.374350 4.374350 4.364914\n4.374350 -4.374350 4.364914\n4.374350 4.374350 -4.364914\nPr Pb S\n4 2 8\ndirect\n0.625000 0.007476 0.882476 Pr\n0.992524 0.875000 0.617524 Pr\n0.125000 0.742524 0.117524 Pr\n0.257476 0.375000 0.382476 Pr\n0.500000 0.500000 0.000000 Pb\n0.750000 0.250000 0.500000 Pb\n0.363918 0.115971 0.096858 S\n0.365971 0.113918 0.596858 S\n0.732940 0.636082 0.752053 S\n0.884029 0.980887 0.247947 S\n0.517060 0.769113 0.403142 S\n0.886082 0.482940 0.252053 S\n0.230887 0.634029 0.747947 S\n0.019113 0.267060 0.903142 S\n",
"nsites": 14,
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"density": 6.136139889970201,
"density_atomic": 0.041904946961679936,
"volume": 334.08943370820464,
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"formula_full": "Pr4 Pb2 S8",
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"updated_at": "2021-11-28T01:37:47.585000Z",
"spacegroup": 122
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{
"id": "mp-867157",
"created_at": "2022-09-04T14:46:57.606487Z",
"structure_string": "Sm1 Cd1 Hg2\n1.0\n0.000000 3.652147 3.652147\n3.652147 0.000000 3.652147\n3.652147 3.652147 0.000000\nSm Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"density": 11.316454512002725,
"density_atomic": 0.04105681413174674,
"volume": 97.42597141523075,
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"formula_full": "Sm1 Cd1 Hg2",
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"formula_anonymous": "ABC2",
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{
"id": "mp-1209942",
"created_at": "2022-09-04T14:46:57.611326Z",
"structure_string": "Pr16 Cd4 Ni4\n1.0\n0.000000 7.049688 7.049688\n7.049688 0.000000 7.049688\n7.049688 7.049688 0.000000\nPr Cd Ni\n16 4 4\ndirect\n0.347285 0.347285 0.347285 Pr\n0.347285 0.347285 0.958144 Pr\n0.347285 0.958144 0.347285 Pr\n0.958144 0.347285 0.347285 Pr\n0.808952 0.191048 0.191048 Pr\n0.191048 0.808952 0.808952 Pr\n0.191048 0.808952 0.191048 Pr\n0.808952 0.191048 0.808952 Pr\n0.191048 0.191048 0.808952 Pr\n0.808952 0.808952 0.191048 Pr\n0.936568 0.563432 0.563432 Pr\n0.563432 0.936568 0.936568 Pr\n0.563432 0.936568 0.563432 Pr\n0.936568 0.563432 0.936568 Pr\n0.563432 0.563432 0.936568 Pr\n0.936568 0.936568 0.563432 Pr\n0.580303 0.580303 0.580303 Cd\n0.580303 0.580303 0.259090 Cd\n0.580303 0.259090 0.580303 Cd\n0.259090 0.580303 0.580303 Cd\n0.141322 0.141322 0.141322 Ni\n0.141322 0.141322 0.576033 Ni\n0.141322 0.576033 0.141322 Ni\n0.576033 0.141322 0.141322 Ni\n",
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"density": 6.964663391789527,
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{
"id": "mp-23539",
"created_at": "2022-09-04T14:46:57.612446Z",
"structure_string": "K2 Sn4 Cl10\n1.0\n-4.046652 4.046652 7.204170\n4.046652 -4.046652 7.204170\n4.046652 4.046652 -7.204170\nK Sn Cl\n2 4 10\ndirect\n0.750000 0.750000 0.000000 K\n0.250000 0.250000 0.000000 K\n0.674476 0.825524 0.500000 Sn\n0.174476 0.674476 0.848951 Sn\n0.325524 0.174476 0.500000 Sn\n0.825524 0.325524 0.151049 Sn\n0.198603 0.698603 0.161713 Cl\n0.463110 0.963110 0.161713 Cl\n0.801397 0.301397 0.838287 Cl\n0.301397 0.463110 0.500000 Cl\n0.963110 0.801397 0.500000 Cl\n0.698603 0.536890 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.000000 0.000000 0.000000 Cl\n0.536890 0.036890 0.838287 Cl\n0.036890 0.198603 0.500000 Cl\n",
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{
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"structure_string": "Gd2 Sn2 Pt4\n1.0\n2.288698 -3.964142 0.000000\n2.288698 3.964142 0.000000\n0.000000 0.000000 9.232647\nGd Sn Pt\n2 2 4\ndirect\n0.333333 0.666667 0.250000 Gd\n0.666667 0.333333 0.750000 Gd\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.333333 0.666667 0.910086 Pt\n0.666667 0.333333 0.089914 Pt\n0.666667 0.333333 0.410086 Pt\n0.333333 0.666667 0.589914 Pt\n",
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{
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"structure_string": "Tl2 S1 I2\n1.0\n5.549717 0.000000 0.000000\n0.000000 5.549717 0.000000\n0.000000 0.000000 13.830428\nTl S I\n2 1 2\ndirect\n0.500000 0.500000 0.180550 Tl\n0.500000 0.500000 0.819450 Tl\n0.500000 0.500000 0.000000 S\n0.500000 0.500000 0.610336 I\n0.500000 0.500000 0.389664 I\n",
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{
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"structure_string": "Mg7 Cu17 O24\n1.0\n6.472541 0.000000 0.000000\n0.000000 8.088461 0.000000\n0.000000 0.000000 9.427526\nMg Cu O\n7 17 24\ndirect\n0.184845 0.750826 0.000000 Mg\n0.684737 0.749623 0.000000 Mg\n0.315125 0.000000 0.500000 Mg\n0.814428 0.000000 0.500000 Mg\n0.184845 0.249174 0.000000 Mg\n0.684737 0.250377 0.000000 Mg\n0.317405 0.500000 0.500000 Mg\n0.085659 0.749622 0.335142 Cu\n0.584733 0.748725 0.335135 Cu\n0.085659 0.749622 0.664858 Cu\n0.584733 0.748725 0.664865 Cu\n0.416028 0.000000 0.835137 Cu\n0.915599 0.000000 0.835401 Cu\n0.416028 0.000000 0.164863 Cu\n0.915599 0.000000 0.164599 Cu\n0.085659 0.250378 0.335142 Cu\n0.584733 0.251275 0.335135 Cu\n0.085659 0.250378 0.664858 Cu\n0.584733 0.251275 0.664865 Cu\n0.407274 0.500000 0.835676 Cu\n0.915101 0.500000 0.836210 Cu\n0.407274 0.500000 0.164324 Cu\n0.915101 0.500000 0.163790 Cu\n0.822305 0.500000 0.500000 Cu\n0.939842 0.750101 0.846254 O\n0.939842 0.750101 0.153746 O\n0.440071 0.748908 0.846259 O\n0.440071 0.748908 0.153741 O\n0.260479 0.749928 0.500000 O\n0.757562 0.744367 0.500000 O\n0.238557 0.000000 0.000000 O\n0.739169 0.000000 0.000000 O\n0.058398 0.000000 0.347723 O\n0.562922 0.000000 0.347745 O\n0.058398 0.000000 0.652277 O\n0.562922 0.000000 0.652255 O\n0.939842 0.249899 0.846254 O\n0.440071 0.251092 0.846259 O\n0.440071 0.251092 0.153741 O\n0.939842 0.249899 0.153746 O\n0.260479 0.250072 0.500000 O\n0.757562 0.255633 0.500000 O\n0.233518 0.500000 0.000000 O\n0.738779 0.500000 0.000000 O\n0.071406 0.500000 0.340462 O\n0.555772 0.500000 0.341442 O\n0.071406 0.500000 0.659538 O\n0.555772 0.500000 0.658558 O\n",
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{
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"structure_string": "Mn4 Fe1 S5\n1.0\n14.661125 -1.793417 0.000000\n14.661125 1.793417 0.000000\n14.441746 0.000000 3.098532\nMn Fe S\n4 1 5\ndirect\n0.601521 0.601521 0.601521 Mn\n0.199865 0.199865 0.199865 Mn\n0.800135 0.800135 0.800135 Mn\n0.398479 0.398479 0.398479 Mn\n0.000000 0.000000 0.000000 Fe\n0.698892 0.698892 0.698892 S\n0.500000 0.500000 0.500000 S\n0.099897 0.099897 0.099897 S\n0.301108 0.301108 0.301108 S\n0.900103 0.900103 0.900103 S\n",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.86474146,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.521599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.606000Z",
"spacegroup": 166
},
{
"id": "mp-1210818",
"created_at": "2022-09-04T14:46:57.627204Z",
"structure_string": "Lu6 F18\n1.0\n3.343926 -5.791850 0.000000\n3.343926 5.791850 0.000000\n0.000000 0.000000 6.823228\nLu F\n6 18\ndirect\n0.346634 0.000000 0.750000 Lu\n0.653366 0.000000 0.250000 Lu\n0.000000 0.346634 0.750000 Lu\n0.000000 0.653366 0.250000 Lu\n0.653366 0.653366 0.750000 Lu\n0.346634 0.346634 0.250000 Lu\n0.000000 0.000000 0.750000 F\n0.000000 0.000000 0.250000 F\n0.333333 0.666667 0.688933 F\n0.666667 0.333333 0.311067 F\n0.666667 0.333333 0.811067 F\n0.333333 0.666667 0.188933 F\n0.375434 0.302261 0.575865 F\n0.624566 0.697739 0.424135 F\n0.697739 0.073174 0.575865 F\n0.302261 0.375434 0.924135 F\n0.302261 0.926826 0.424135 F\n0.697739 0.624566 0.075865 F\n0.926826 0.624566 0.575865 F\n0.073174 0.697739 0.924135 F\n0.073174 0.375434 0.424135 F\n0.926826 0.302261 0.075865 F\n0.624566 0.926826 0.924135 F\n0.375434 0.073174 0.075865 F\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Lu",
"F"
],
"chemical_system": "F-Lu",
"density": 8.744273680073405,
"density_atomic": 0.09080659656479348,
"volume": 264.2979795292208,
"volume_molar": 6.631831813785693,
"formula_full": "Lu6 F18",
"formula_reduced": "LuF3",
"formula_anonymous": "AB3",
"energy": -167.20769844,
"energy_per_atom": -6.966987435,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -158.89169844,
"band_gap": 7.689900000000001,
"is_gap_direct": true,
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"total_magnetization": 1.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.837000Z",
"spacegroup": 165
}
]
}