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{
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{
"id": "mp-1247507",
"created_at": "2022-09-04T14:45:53.953791Z",
"structure_string": "Mg2 Sc2 Mo2 S8\n1.0\n6.462751 0.000066 3.731218\n2.162600 6.116768 3.716866\n-0.008378 -0.023501 7.476946\nMg Sc Mo S\n2 2 2 8\ndirect\n0.872467 0.877528 0.877526 Mg\n0.127544 0.122462 0.122458 Mg\n0.500006 0.500147 0.499819 Sc\n0.000089 0.499906 0.500085 Sc\n0.499974 0.499987 0.000032 Mo\n0.499948 0.999990 0.500081 Mo\n0.730431 0.745649 0.745696 S\n0.261113 0.252908 0.724865 S\n0.261112 0.724908 0.252863 S\n0.721796 0.254293 0.254332 S\n0.738857 0.275107 0.747143 S\n0.278233 0.745614 0.745685 S\n0.269550 0.254290 0.254361 S\n0.738883 0.747207 0.275056 S\n",
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{
"id": "mp-861512",
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"structure_string": "Pr4 Cr4 Se12\n1.0\n3.984282 0.000000 0.000000\n0.000000 8.173562 0.000000\n0.000000 0.000000 13.796982\nPr Cr Se\n4 4 12\ndirect\n0.250000 0.903458 0.328913 Pr\n0.750000 0.596542 0.828913 Pr\n0.250000 0.403458 0.171087 Pr\n0.750000 0.096542 0.671087 Pr\n0.250000 0.661108 0.551541 Cr\n0.750000 0.838892 0.051541 Cr\n0.250000 0.161108 0.948459 Cr\n0.750000 0.338892 0.448459 Cr\n0.750000 0.986316 0.891838 Se\n0.250000 0.013684 0.108162 Se\n0.750000 0.486316 0.608162 Se\n0.250000 0.810258 0.711779 Se\n0.750000 0.689742 0.211779 Se\n0.250000 0.310258 0.788221 Se\n0.750000 0.189742 0.288221 Se\n0.250000 0.657490 0.996663 Se\n0.750000 0.842510 0.496663 Se\n0.250000 0.157490 0.503337 Se\n0.750000 0.342510 0.003337 Se\n0.250000 0.513684 0.391838 Se\n",
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"formula_full": "Pr4 Cr4 Se12",
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"formula_anonymous": "ABC3",
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},
{
"id": "mp-771073",
"created_at": "2022-09-04T14:45:53.731020Z",
"structure_string": "Li4 Mn3 Co3 Cu2 O16\n1.0\n2.868969 4.972155 0.000000\n-2.868969 4.972155 0.000000\n0.000000 0.024767 9.549548\nLi Mn Co Cu O\n4 3 3 2 16\ndirect\n0.664916 0.664916 0.899718 Li\n0.004441 0.004441 0.998062 Li\n0.005382 0.005382 0.493826 Li\n0.331706 0.331706 0.394330 Li\n0.830803 0.830803 0.214185 Mn\n0.661718 0.169484 0.715525 Mn\n0.169484 0.661718 0.715525 Mn\n0.830609 0.338182 0.213321 Co\n0.338182 0.830609 0.213321 Co\n0.168784 0.168784 0.712232 Co\n0.666883 0.666883 0.483415 Cu\n0.332382 0.332382 0.996681 Cu\n0.843616 0.323860 0.607415 O\n0.516277 0.516277 0.324988 O\n0.667119 0.667119 0.108587 O\n0.999894 0.999894 0.308665 O\n0.001517 0.001517 0.811360 O\n0.323860 0.843616 0.607415 O\n0.961418 0.515185 0.333521 O\n0.515185 0.961418 0.333521 O\n0.159093 0.159093 0.107897 O\n0.841854 0.841854 0.605146 O\n0.475932 0.036145 0.831356 O\n0.036145 0.475932 0.831356 O\n0.334018 0.334018 0.608072 O\n0.680750 0.160034 0.102770 O\n0.482241 0.482241 0.833226 O\n0.160034 0.680750 0.102770 O\n",
"nsites": 28,
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"volume": 272.44781293898785,
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"formula_full": "Li4 Mn3 Co3 Cu2 O16",
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{
"id": "mp-571370",
"created_at": "2022-09-04T14:45:53.735904Z",
"structure_string": "Fe8 Ni4 P4\n1.0\n-4.477138 4.477138 2.191596\n4.477138 -4.477138 2.191596\n4.477138 4.477138 -2.191596\nFe Ni P\n8 4 4\ndirect\n0.151758 0.337498 0.028606 Fe\n0.049466 0.379135 0.392920 Fe\n0.876847 0.848242 0.185740 Fe\n0.662502 0.691108 0.814260 Fe\n0.986215 0.656546 0.607080 Fe\n0.308892 0.123153 0.971394 Fe\n0.343454 0.950534 0.329669 Fe\n0.620865 0.013785 0.670331 Fe\n0.468583 0.421270 0.390747 Ni\n0.922164 0.531417 0.952688 Ni\n0.578730 0.969476 0.047312 Ni\n0.030524 0.077836 0.609253 Ni\n0.466976 0.221032 0.661642 P\n0.778968 0.440610 0.245944 P\n0.559390 0.805334 0.338358 P\n0.194666 0.533024 0.754056 P\n",
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"chemical_system": "Fe-Ni-P",
"density": 7.611227757467382,
"density_atomic": 0.09105389542136598,
"volume": 175.72010429600542,
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"formula_full": "Fe8 Ni4 P4",
"formula_reduced": "Fe2NiP",
"formula_anonymous": "ABC2",
"energy": -118.66994969,
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"updated_at": "2021-11-28T01:37:12.098000Z",
"spacegroup": 82
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{
"id": "mp-1078540",
"created_at": "2022-09-04T14:45:53.743698Z",
"structure_string": "Ni6 Ge2 B1\n1.0\n3.101056 -5.371186 0.000000\n3.101056 5.371186 0.000000\n0.000000 0.000000 2.956286\nNi Ge B\n6 2 1\ndirect\n0.764828 0.764828 0.000000 Ni\n0.235172 0.000000 0.000000 Ni\n0.000000 0.235172 0.000000 Ni\n0.380492 0.380492 0.500000 Ni\n0.619508 0.000000 0.500000 Ni\n0.000000 0.619508 0.500000 Ni\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n0.000000 0.000000 0.500000 B\n",
"nsites": 9,
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"density": 8.569814823897165,
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"volume": 98.4818601915068,
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"formula_full": "Ni6 Ge2 B1",
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"spacegroup": 189
},
{
"id": "mp-7814",
"created_at": "2022-09-04T14:45:53.798031Z",
"structure_string": "Ta2 C1 S2\n1.0\n9.668368 -1.643348 0.000000\n9.668368 1.643348 0.000000\n9.389046 0.000000 2.832624\nTa C S\n2 1 2\ndirect\n0.625665 0.625665 0.625665 Ta\n0.374335 0.374335 0.374335 Ta\n0.000000 0.000000 0.000000 C\n0.764162 0.764162 0.764162 S\n0.235838 0.235838 0.235838 S\n",
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],
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"volume": 90.01225441532014,
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"formula_full": "Ta2 C1 S2",
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{
"id": "mp-21072",
"created_at": "2022-09-04T14:45:53.719975Z",
"structure_string": "Ba2 Nd2 Co4 O11\n1.0\n3.841923 0.000000 0.000000\n0.000000 7.918990 0.000000\n0.000000 0.000000 7.959669\nBa Nd Co O\n2 2 4 11\ndirect\n0.500000 0.000000 0.242777 Ba\n0.500000 0.000000 0.757223 Ba\n0.500000 0.500000 0.267228 Nd\n0.500000 0.500000 0.732772 Nd\n0.000000 0.750559 0.500000 Co\n0.000000 0.249441 0.500000 Co\n0.000000 0.740761 0.000000 Co\n0.000000 0.259239 0.000000 Co\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.683397 0.000000 O\n0.500000 0.316603 0.000000 O\n0.500000 0.732302 0.500000 O\n0.500000 0.267698 0.500000 O\n0.000000 0.708915 0.237109 O\n0.000000 0.708915 0.762891 O\n0.000000 0.291085 0.762891 O\n0.000000 0.291085 0.237109 O\n",
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"elements": [
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"density": 6.684666598783959,
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"formula_full": "Ba2 Nd2 Co4 O11",
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{
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"structure_string": "Cr12 P6\n1.0\n-3.166838 3.275649 5.106224\n3.166838 -3.275649 5.106224\n3.166838 3.275649 -5.106224\nCr P\n12 6\ndirect\n0.795091 0.257840 0.052931 Cr\n0.204909 0.257840 0.462749 Cr\n0.833605 0.997552 0.580726 Cr\n0.166395 0.747121 0.163947 Cr\n0.416826 0.997552 0.163947 Cr\n0.583174 0.747121 0.580726 Cr\n0.712094 0.445146 0.733051 Cr\n0.287906 0.020957 0.733051 Cr\n0.214923 0.363991 0.149068 Cr\n0.785077 0.934145 0.149068 Cr\n0.500000 0.548815 0.048815 Cr\n0.000000 0.627034 0.627034 Cr\n0.392577 0.665767 0.728342 P\n0.607423 0.335765 0.273189 P\n0.937425 0.665767 0.273189 P\n0.062575 0.335765 0.728342 P\n0.500000 0.079923 0.579923 P\n0.000000 0.973601 0.973601 P\n",
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{
"id": "mp-976884",
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"structure_string": "Pr1 Bi1 Pd2\n1.0\n0.000000 3.549779 3.549779\n3.549779 0.000000 3.549779\n3.549779 3.549779 0.000000\nPr Bi Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Bi\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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"volume": 89.46104012529172,
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"formula_full": "Pr1 Bi1 Pd2",
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"spacegroup": 225
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{
"id": "mp-727247",
"created_at": "2022-09-04T14:45:53.772309Z",
"structure_string": "Na2 Zn1 Cl4 O3\n1.0\n6.331257 3.766218 0.000000\n-6.331257 3.766218 0.000000\n0.000000 0.015825 5.176333\nNa Zn Cl O\n2 1 4 3\ndirect\n0.667495 0.328678 0.834642 Na\n0.328678 0.667495 0.834642 Na\n0.997896 0.997896 0.007607 Zn\n0.002321 0.002321 0.566344 Cl\n0.000622 0.310419 0.099293 Cl\n0.310419 0.000622 0.099293 Cl\n0.692365 0.692365 0.091796 Cl\n0.000798 0.468276 0.662900 O\n0.468276 0.000798 0.662900 O\n0.531130 0.531130 0.660584 O\n",
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"volume": 246.85822417447574,
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"formula_full": "Na2 Zn1 Cl4 O3",
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{
"id": "mp-1208743",
"created_at": "2022-09-04T14:45:53.791698Z",
"structure_string": "Sr8 Rh2\n1.0\n0.000000 6.166602 6.166602\n6.166602 0.000000 6.166602\n6.166602 6.166602 0.000000\nSr Rh\n8 2\ndirect\n0.378671 0.378671 0.378671 Sr\n0.378671 0.378671 0.863987 Sr\n0.378671 0.863987 0.378671 Sr\n0.871329 0.871329 0.386013 Sr\n0.871329 0.871329 0.871329 Sr\n0.863987 0.378671 0.378671 Sr\n0.871329 0.386013 0.871329 Sr\n0.386013 0.871329 0.871329 Sr\n0.000000 0.000000 0.000000 Rh\n0.250000 0.250000 0.250000 Rh\n",
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{
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"created_at": "2022-09-04T14:45:53.800169Z",
"structure_string": "Ga2 Ni4 Ge6\n1.0\n2.872130 -5.438557 0.000000\n2.872130 5.438557 0.000000\n0.000000 0.000000 5.739826\nGa Ni Ge\n2 4 6\ndirect\n0.750278 0.750278 0.000000 Ga\n0.249722 0.249722 0.500000 Ga\n0.365702 0.634298 0.250000 Ni\n0.865851 0.134149 0.750000 Ni\n0.134149 0.865851 0.250000 Ni\n0.634298 0.365702 0.750000 Ni\n0.249812 0.249812 0.000000 Ge\n0.750188 0.750188 0.500000 Ge\n0.407049 0.906119 0.906792 Ge\n0.093881 0.592951 0.593208 Ge\n0.906119 0.407049 0.093208 Ge\n0.592951 0.093881 0.406792 Ge\n",
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"Ge"
],
"chemical_system": "Ga-Ge-Ni",
"density": 7.501525154618367,
"density_atomic": 0.06692135800092364,
"volume": 179.31495053992148,
"volume_molar": 8.998832271032043,
"formula_full": "Ga2 Ni4 Ge6",
"formula_reduced": "GaNi2Ge3",
"formula_anonymous": "AB2C3",
"energy": -59.66115864,
"energy_per_atom": -4.97176322,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.66115864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.655000Z",
"spacegroup": 20
}
]
}