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{
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"results": [
{
"id": "mp-1220631",
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"structure_string": "Nb3 S4\n1.0\n1.655546 -2.867490 0.000000\n1.655546 2.867490 0.000000\n0.000000 0.000000 13.106915\nNb S\n3 4\ndirect\n0.000000 0.000000 0.245292 Nb\n0.000000 0.000000 0.754708 Nb\n0.000000 0.000000 0.500000 Nb\n0.333333 0.666667 0.371326 S\n0.666667 0.333333 0.628674 S\n0.666667 0.333333 0.875374 S\n0.333333 0.666667 0.124626 S\n",
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{
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"structure_string": "Zn2 Cr4 O8\n1.0\n1.493141 7.205326 0.000000\n-1.493141 7.205326 0.000000\n0.000000 6.073146 7.273614\nZn Cr O\n2 4 8\ndirect\n0.667845 0.667845 0.315808 Zn\n0.332155 0.332155 0.684192 Zn\n0.364025 0.364025 0.957575 Cr\n0.853863 0.853863 0.313296 Cr\n0.146137 0.146137 0.686704 Cr\n0.635975 0.635975 0.042425 Cr\n0.138315 0.138315 0.902968 O\n0.537301 0.537301 0.750185 O\n0.462699 0.462699 0.249815 O\n0.861685 0.861685 0.097032 O\n0.831017 0.831017 0.837528 O\n0.211506 0.211506 0.420618 O\n0.168983 0.168983 0.162472 O\n0.788494 0.788494 0.579382 O\n",
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],
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"volume": 156.50733683387693,
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"formula_full": "Zn2 Cr4 O8",
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},
{
"id": "mp-27840",
"created_at": "2022-09-04T14:48:12.532758Z",
"structure_string": "Cr3 Se4\n1.0\n1.839794 6.669815 0.000000\n-1.839794 6.669815 0.000000\n0.000000 2.940648 5.723338\nCr Se\n3 4\ndirect\n0.500000 0.500000 0.500000 Cr\n0.761685 0.761685 0.217740 Cr\n0.238315 0.238315 0.782260 Cr\n0.134260 0.134260 0.522731 Se\n0.865740 0.865740 0.477269 Se\n0.622803 0.622803 0.048954 Se\n0.377197 0.377197 0.951046 Se\n",
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"chemical_system": "Cr-Se",
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"energy": -48.30986391,
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"spacegroup": 12
},
{
"id": "mp-615537",
"created_at": "2022-09-04T14:48:12.538563Z",
"structure_string": "Pd8 C16 Cl8 O16\n1.0\n-7.475472 7.475472 4.888752\n7.475472 -7.475472 4.888752\n7.475472 7.475472 -4.888752\nPd C Cl O\n8 16 8 16\ndirect\n0.772845 0.398796 0.080669 Pd\n0.942177 0.068127 0.419331 Pd\n0.477155 0.057823 0.125950 Pd\n0.601204 0.681873 0.374050 Pd\n0.307823 0.227155 0.625950 Pd\n0.931873 0.351204 0.874050 Pd\n0.648796 0.522845 0.580669 Pd\n0.318127 0.692177 0.919331 Pd\n0.259890 0.255927 0.775739 C\n0.480188 0.484151 0.224261 C\n0.505927 0.009890 0.275739 C\n0.019253 0.113235 0.280489 C\n0.769812 0.494073 0.503963 C\n0.734151 0.230188 0.724261 C\n0.886765 0.167254 0.906018 C\n0.990110 0.265849 0.496037 C\n0.515849 0.740110 0.996037 C\n0.744073 0.519812 0.003963 C\n0.363235 0.769253 0.780489 C\n0.261236 0.980747 0.093982 C\n0.832746 0.738764 0.719511 C\n0.417254 0.636765 0.406018 C\n0.988764 0.582746 0.219511 C\n0.230747 0.011236 0.593982 C\n0.203059 0.548575 0.067579 Cl\n0.480995 0.135480 0.932421 Cl\n0.046941 0.614520 0.845516 Cl\n0.798575 0.953059 0.567579 Cl\n0.864520 0.796941 0.345516 Cl\n0.385480 0.230995 0.432421 Cl\n0.451425 0.519005 0.654484 Cl\n0.769005 0.201425 0.154484 Cl\n0.745814 0.607773 0.970652 O\n0.392226 0.362879 0.138041 O\n0.612879 0.142227 0.638041 O\n0.224838 0.254186 0.861959 O\n0.072857 0.171142 0.210932 O\n0.025162 0.387121 0.529348 O\n0.857773 0.495814 0.470652 O\n0.111925 0.710210 0.289068 O\n0.421142 0.822857 0.710932 O\n0.828858 0.039790 0.901715 O\n0.289790 0.578858 0.401715 O\n0.138075 0.927143 0.098285 O\n0.177143 0.888075 0.598285 O\n0.637121 0.775162 0.029348 O\n0.504186 0.974838 0.361959 O\n0.960210 0.861925 0.789068 O\n",
"nsites": 48,
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"elements": [
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"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-O-Pd",
"density": 2.405662616859383,
"density_atomic": 0.04392441651801165,
"volume": 1092.786286194994,
"volume_molar": 13.710235075133125,
"formula_full": "Pd8 C16 Cl8 O16",
"formula_reduced": "PdC2ClO2",
"formula_anonymous": "ABC2D2",
"energy": -319.80197984,
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"updated_at": "2021-11-28T01:38:29.195000Z",
"spacegroup": 122
},
{
"id": "mp-1220258",
"created_at": "2022-09-04T14:48:12.580274Z",
"structure_string": "Nd3 Ga6 Ni9\n1.0\n4.446228 -7.701093 0.000000\n4.446228 7.701093 0.000000\n0.000000 0.000000 4.149631\nNd Ga Ni\n3 6 9\ndirect\n0.333333 0.666667 0.500000 Nd\n0.666667 0.333333 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.484058 0.000000 0.000000 Ga\n0.000000 0.484058 0.000000 Ga\n0.515942 0.515942 0.000000 Ga\n0.726634 0.000000 0.500000 Ga\n0.000000 0.726634 0.500000 Ga\n0.273366 0.273366 0.500000 Ga\n0.194832 0.369747 0.000000 Ni\n0.630253 0.825085 0.000000 Ni\n0.174915 0.805168 0.000000 Ni\n0.825085 0.630253 0.000000 Ni\n0.805168 0.174915 0.000000 Ni\n0.369747 0.194832 0.000000 Ni\n0.292339 0.000000 0.500000 Ni\n0.000000 0.292339 0.500000 Ni\n0.707661 0.707661 0.500000 Ni\n",
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"elements": [
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],
"chemical_system": "Ga-Nd-Ni",
"density": 8.059826807349571,
"density_atomic": 0.06334158589287472,
"volume": 284.17349749408174,
"volume_molar": 9.50740445650482,
"formula_full": "Nd3 Ga6 Ni9",
"formula_reduced": "NdGa2Ni3",
"formula_anonymous": "AB2C3",
"energy": -93.84561962,
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"spacegroup": 189
},
{
"id": "mp-1203545",
"created_at": "2022-09-04T14:48:12.541911Z",
"structure_string": "Na8 Al12 Si12 N4 O52\n1.0\n5.288204 0.000000 0.000000\n0.000000 15.399721 0.000000\n0.000000 0.000000 16.494171\nNa Al Si N O\n8 12 12 4 52\ndirect\n0.470327 0.251280 0.411564 Na\n0.970327 0.748720 0.588436 Na\n0.970327 0.751280 0.088436 Na\n0.470327 0.248720 0.911564 Na\n0.970141 0.252989 0.083288 Na\n0.470141 0.747011 0.916712 Na\n0.470141 0.752989 0.416712 Na\n0.970141 0.247011 0.583288 Na\n0.992476 0.247550 0.298918 Al\n0.492476 0.752450 0.701082 Al\n0.492476 0.747550 0.201082 Al\n0.992476 0.252450 0.798918 Al\n0.509239 0.393414 0.049742 Al\n0.009239 0.606586 0.950258 Al\n0.009239 0.893414 0.450258 Al\n0.509239 0.106586 0.549742 Al\n0.507002 0.100978 0.052576 Al\n0.007002 0.899022 0.947424 Al\n0.007002 0.600978 0.447424 Al\n0.507002 0.399022 0.552576 Al\n0.010379 0.388422 0.446832 Si\n0.510379 0.611578 0.553168 Si\n0.510379 0.888422 0.053168 Si\n0.010379 0.111578 0.946832 Si\n0.007287 0.106266 0.442269 Si\n0.507287 0.893734 0.557731 Si\n0.507287 0.606266 0.057731 Si\n0.007287 0.393734 0.942269 Si\n0.490724 0.249459 0.194175 Si\n0.990724 0.750541 0.805825 Si\n0.990724 0.749459 0.305825 Si\n0.490724 0.250541 0.694175 Si\n0.287932 0.970153 0.249274 N\n0.787932 0.029847 0.750726 N\n0.787932 0.470153 0.250726 N\n0.287932 0.529847 0.749274 N\n0.732898 0.358355 0.482199 O\n0.232898 0.641645 0.517801 O\n0.232898 0.858355 0.017801 O\n0.732898 0.141645 0.982199 O\n0.218564 0.358473 0.515833 O\n0.718564 0.641527 0.484167 O\n0.718564 0.858473 0.984167 O\n0.218564 0.141527 0.015833 O\n0.731587 0.139672 0.475576 O\n0.231587 0.860328 0.524424 O\n0.231587 0.639672 0.024424 O\n0.731587 0.360328 0.975576 O\n0.215952 0.141136 0.509187 O\n0.715952 0.858864 0.490813 O\n0.715952 0.641136 0.990813 O\n0.215952 0.358864 0.009187 O\n0.026074 0.491263 0.429572 O\n0.526074 0.508737 0.570428 O\n0.526074 0.991263 0.070428 O\n0.026074 0.008737 0.929572 O\n0.020291 0.002945 0.429095 O\n0.520291 0.997055 0.570905 O\n0.520291 0.502945 0.070905 O\n0.020291 0.497055 0.929095 O\n0.076706 0.156352 0.357240 O\n0.576706 0.843648 0.642760 O\n0.576706 0.656352 0.142760 O\n0.076706 0.343648 0.857240 O\n0.074326 0.332232 0.365294 O\n0.574326 0.667768 0.634706 O\n0.574326 0.832232 0.134706 O\n0.074326 0.167768 0.865294 O\n0.663058 0.247905 0.277456 O\n0.163058 0.752095 0.722544 O\n0.163058 0.747905 0.222544 O\n0.663058 0.252095 0.777456 O\n0.187718 0.251983 0.212003 O\n0.687718 0.748017 0.787997 O\n0.687718 0.751983 0.287997 O\n0.187718 0.248017 0.712003 O\n0.578011 0.328031 0.134704 O\n0.078011 0.671969 0.865296 O\n0.078011 0.828031 0.365296 O\n0.578011 0.171969 0.634704 O\n0.568437 0.159828 0.143742 O\n0.068437 0.840172 0.856258 O\n0.068437 0.659828 0.356258 O\n0.568437 0.340172 0.643742 O\n0.753169 0.092860 0.241220 O\n0.253169 0.907140 0.758780 O\n0.253169 0.592860 0.258780 O\n0.753169 0.407140 0.741220 O\n",
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{
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{
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"structure_string": "Li1 Ce1 Sn1\n1.0\n0.000000 3.369866 3.369866\n3.369866 0.000000 3.369866\n3.369866 3.369866 0.000000\nLi Ce Sn\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Sn\n",
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{
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"structure_string": "Eu1 Pu1 Rh2\n1.0\n0.000000 3.449525 3.449525\n3.449525 0.000000 3.449525\n3.449525 3.449525 0.000000\nEu Pu Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Pu\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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},
{
"id": "mp-1096305",
"created_at": "2022-09-04T14:48:12.605421Z",
"structure_string": "Hf1 Zr1 Au2\n1.0\n-5.377714 5.775218 8.001893\n5.377714 -5.775218 8.001893\n5.377714 5.775218 -8.001893\nHf Zr Au\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Zr\n0.000000 0.255681 0.255681 Au\n0.000000 0.744319 0.744319 Au\n",
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"elements": [
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"Zr",
"Au"
],
"chemical_system": "Au-Hf-Zr",
"density": 1.108581197061355,
"density_atomic": 0.004023844379119358,
"volume": 994.0742293009413,
"volume_molar": 149.66137336846964,
"formula_full": "Hf1 Zr1 Au2",
"formula_reduced": "HfZrAu2",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "mp-1226688",
"created_at": "2022-09-04T14:48:12.616604Z",
"structure_string": "Gd6 Cu4 Te14\n1.0\n0.000000 0.000000 -6.079392\n-5.727128 -9.622958 0.000000\n-5.727128 9.622958 0.000000\nGd Cu Te\n6 4 14\ndirect\n0.750000 0.411830 0.590448 Gd\n0.250000 0.590448 0.411830 Gd\n0.750000 0.906528 0.618103 Gd\n0.250000 0.618103 0.906528 Gd\n0.250000 0.089858 0.379616 Gd\n0.750000 0.379616 0.089858 Gd\n0.750000 0.237685 0.764917 Cu\n0.250000 0.764917 0.237685 Cu\n0.750000 0.848244 0.292085 Cu\n0.250000 0.292085 0.848244 Cu\n0.750000 0.653436 0.347797 Te\n0.250000 0.347797 0.653436 Te\n0.750000 0.104108 0.496473 Te\n0.250000 0.496473 0.104108 Te\n0.250000 0.894109 0.502928 Te\n0.750000 0.502928 0.894109 Te\n0.500192 0.881329 0.118103 Te\n0.499808 0.118103 0.881329 Te\n0.999808 0.881329 0.118103 Te\n0.000192 0.118103 0.881329 Te\n0.500000 0.306346 0.306346 Te\n0.000000 0.306346 0.306346 Te\n0.500000 0.694740 0.694740 Te\n0.000000 0.694740 0.694740 Te\n",
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"elements": [
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],
"chemical_system": "Cu-Gd-Te",
"density": 7.394767406318268,
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"volume": 670.0938363229872,
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"formula_full": "Gd6 Cu4 Te14",
"formula_reduced": "Gd3Cu2Te7",
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"updated_at": "2021-11-28T01:38:35.324000Z",
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}
]
}