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{
"id": "mp-1247374",
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"structure_string": "Sr1 Mn2 N2\n1.0\n3.362528 -0.000143 0.000063\n-1.681387 2.912249 0.000000\n0.000162 0.000094 6.323613\nSr Mn N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Sr\n0.666417 0.333208 0.114582 Mn\n0.333583 0.666792 0.885418 Mn\n0.666732 0.333366 0.807976 N\n0.333268 0.666634 0.192024 N\n",
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{
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"structure_string": "Rb3 Sm1\n1.0\n0.000000 5.129492 5.129492\n5.129492 0.000000 5.129492\n5.129492 5.129492 0.000000\nRb Sm\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sm\n",
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},
{
"id": "mp-1224432",
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"structure_string": "Hf1 U3 S3\n1.0\n5.288358 0.000000 0.000000\n0.000000 5.288358 0.000000\n0.000000 0.000000 5.288358\nHf U S\n1 3 3\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 S\n0.000000 0.500000 0.000000 S\n0.500000 0.000000 0.000000 S\n",
"nsites": 7,
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"elements": [
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],
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"density": 11.101523848198,
"density_atomic": 0.04732989028844322,
"volume": 147.89808210709555,
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"formula_full": "Hf1 U3 S3",
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"formula_anonymous": "AB3C3",
"energy": -63.79709307,
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"spacegroup": 221
},
{
"id": "mp-1097289",
"created_at": "2022-09-04T14:42:53.069762Z",
"structure_string": "Hf2 Mg1 Re1\n1.0\n-5.545386 5.960210 8.422366\n5.545386 -5.960210 8.422366\n5.545386 5.960210 -8.422366\nHf Mg Re\n2 1 1\ndirect\n0.000000 0.294798 0.294798 Hf\n0.000000 0.705202 0.705202 Hf\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Re\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.8462942618420547,
"density_atomic": 0.0035922995714155574,
"volume": 1113.4928812253224,
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"formula_full": "Hf2 Mg1 Re1",
"formula_reduced": "Hf2MgRe",
"formula_anonymous": "ABC2",
"energy": -19.5057393,
"energy_per_atom": -4.876434825,
"energy_above_hull": null,
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"energy_uncorrected": -19.5057393,
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"updated_at": "2021-11-28T01:35:55.284000Z",
"spacegroup": 71
},
{
"id": "mp-1177652",
"created_at": "2022-09-04T14:42:53.105010Z",
"structure_string": "Li6 Fe10 P12 O48\n1.0\n6.372424 0.000000 -0.054622\n-3.186211 15.538106 0.027311\n-0.133229 0.000000 10.922760\nLi Fe P O\n6 10 12 48\ndirect\n0.207909 0.727693 0.434275 Li\n0.030031 0.060062 0.250000 Li\n0.519783 0.727693 0.065725 Li\n0.480217 0.272307 0.934275 Li\n0.969969 0.939938 0.750000 Li\n0.792091 0.272307 0.565725 Li\n0.196428 0.899080 0.076916 Fe\n0.000000 0.500000 0.000000 Fe\n0.191721 0.383443 0.750000 Fe\n0.186305 0.372610 0.250000 Fe\n0.297348 0.100920 0.576916 Fe\n0.500000 0.500000 0.500000 Fe\n0.702652 0.899080 0.423084 Fe\n0.813695 0.627390 0.750000 Fe\n0.808279 0.616557 0.250000 Fe\n0.803572 0.100920 0.923084 Fe\n0.213592 0.944062 0.370597 P\n0.004934 0.296601 0.996143 P\n0.281470 0.562940 0.750000 P\n0.279419 0.558837 0.250000 P\n0.291667 0.296601 0.503857 P\n0.269529 0.055938 0.870597 P\n0.730471 0.944062 0.129403 P\n0.708333 0.703399 0.496143 P\n0.720581 0.441163 0.750000 P\n0.718530 0.437060 0.250000 P\n0.995066 0.703399 0.003857 P\n0.786408 0.055938 0.629403 P\n0.005366 0.886814 0.416776 O\n0.204197 0.965391 0.230482 O\n0.211074 0.963902 0.926650 O\n0.185202 0.779801 0.031442 O\n0.100797 0.623964 0.003188 O\n0.116749 0.618782 0.723425 O\n0.123201 0.618936 0.275785 O\n0.391744 0.894825 0.401349 O\n0.213810 0.495442 0.857918 O\n0.210646 0.492618 0.141841 O\n0.118503 0.285285 0.119427 O\n0.175324 0.304009 0.894067 O\n0.128685 0.304009 0.605933 O\n0.166782 0.285285 0.380573 O\n0.281632 0.495442 0.642082 O\n0.281971 0.492618 0.358159 O\n0.503081 0.894825 0.098651 O\n0.118553 0.113186 0.916776 O\n0.502033 0.618782 0.776575 O\n0.495735 0.618936 0.224215 O\n0.523167 0.623964 0.496812 O\n0.238807 0.034609 0.730482 O\n0.594599 0.779801 0.468558 O\n0.247172 0.036099 0.426650 O\n0.752828 0.963902 0.573350 O\n0.405401 0.220199 0.531442 O\n0.761193 0.965391 0.269518 O\n0.476833 0.376036 0.503188 O\n0.504266 0.381064 0.775785 O\n0.497967 0.381218 0.223425 O\n0.881447 0.886814 0.083224 O\n0.496919 0.105175 0.901349 O\n0.718029 0.507382 0.641841 O\n0.718368 0.504558 0.357918 O\n0.833218 0.714715 0.619427 O\n0.871315 0.695991 0.394067 O\n0.824676 0.695991 0.105933 O\n0.881497 0.714715 0.880573 O\n0.789354 0.507382 0.858159 O\n0.786190 0.504558 0.142082 O\n0.608256 0.105175 0.598651 O\n0.876799 0.381064 0.724215 O\n0.883251 0.381218 0.276575 O\n0.899203 0.376036 0.996812 O\n0.814798 0.220199 0.968558 O\n0.788926 0.036099 0.073350 O\n0.795803 0.034609 0.769518 O\n0.994634 0.113186 0.583224 O\n",
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"elements": [
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],
"chemical_system": "Fe-Li-O-P",
"density": 2.671448464205922,
"density_atomic": 0.07027872355877716,
"volume": 1081.4083715740494,
"volume_molar": 8.56893872718593,
"formula_full": "Li6 Fe10 P12 O48",
"formula_reduced": "Li3Fe5(PO4)6",
"formula_anonymous": "A3B5C6D24",
"energy": -579.53509715,
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"spacegroup": 15
},
{
"id": "mp-1188690",
"created_at": "2022-09-04T14:42:53.257621Z",
"structure_string": "Sm4 Mn2 Co2 O12\n1.0\n5.388031 0.000000 -0.003696\n0.000000 5.647319 0.000000\n-0.006227 0.000000 7.706943\nSm Mn Co O\n4 2 2 12\ndirect\n0.516449 0.565190 0.249508 Sm\n0.016449 0.934810 0.749508 Sm\n0.483551 0.434810 0.750492 Sm\n0.983551 0.065190 0.250492 Sm\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.404336 0.972820 0.256916 O\n0.904336 0.527180 0.756916 O\n0.595664 0.027180 0.743084 O\n0.095664 0.472820 0.243084 O\n0.810346 0.788839 0.050923 O\n0.310346 0.711161 0.550923 O\n0.189654 0.211161 0.949077 O\n0.689654 0.288839 0.449077 O\n0.792066 0.806349 0.452026 O\n0.292066 0.693651 0.952026 O\n0.207934 0.193651 0.547974 O\n0.707934 0.306349 0.047974 O\n",
"nsites": 20,
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],
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"formula_full": "Sm4 Mn2 Co2 O12",
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"spacegroup": 14
},
{
"id": "mp-1023211",
"created_at": "2022-09-04T14:42:53.267136Z",
"structure_string": "Ca2 La2 Mg12\n1.0\n5.352721 0.000000 0.000000\n0.000000 7.316394 0.000000\n0.000000 0.000000 11.371870\nCa La Mg\n2 2 12\ndirect\n0.500000 0.000000 0.161867 Ca\n0.500000 0.500000 0.661867 Ca\n0.500000 0.000000 0.655044 La\n0.500000 0.500000 0.155044 La\n0.500000 0.256740 0.415518 Mg\n0.500000 0.743260 0.415518 Mg\n0.000000 0.251030 0.581118 Mg\n0.000000 0.748970 0.581118 Mg\n0.000000 0.000000 0.347173 Mg\n0.000000 0.000000 0.842640 Mg\n0.500000 0.756740 0.915518 Mg\n0.500000 0.243260 0.915518 Mg\n0.000000 0.751030 0.081118 Mg\n0.000000 0.248970 0.081118 Mg\n0.000000 0.500000 0.847173 Mg\n0.000000 0.500000 0.342640 Mg\n",
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],
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{
"id": "mp-761853",
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"structure_string": "Na12 P4 H88 S12 O48\n1.0\n9.534222 0.000000 0.000000\n0.000000 12.990383 0.000000\n0.000000 0.000000 14.282645\nNa P H S O\n12 4 88 12 48\ndirect\n0.014696 0.990790 0.399352 Na\n0.993674 0.207837 0.766962 Na\n0.006745 0.236682 0.461137 Na\n0.506745 0.263318 0.961137 Na\n0.493674 0.292163 0.266962 Na\n0.514696 0.509210 0.899352 Na\n0.485304 0.490790 0.399352 Na\n0.506326 0.707837 0.766962 Na\n0.493255 0.736682 0.461137 Na\n0.993255 0.763318 0.961137 Na\n0.006326 0.792163 0.266962 Na\n0.985304 0.009210 0.899352 Na\n0.475236 0.088335 0.597591 P\n0.975236 0.411665 0.097591 P\n0.024764 0.588335 0.597591 P\n0.524764 0.911665 0.097591 P\n0.855368 0.996571 0.209145 H\n0.009252 0.033991 0.183875 H\n0.371768 0.061660 0.962692 H\n0.741335 0.076632 0.760455 H\n0.094165 0.079877 0.584037 H\n0.452064 0.082121 0.292392 H\n0.224960 0.078817 0.516262 H\n0.767904 0.100157 0.449305 H\n0.386792 0.091923 0.854180 H\n0.664883 0.080485 0.011455 H\n0.122058 0.121635 0.300871 H\n0.738076 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