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{
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{
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"structure_string": "Li4 V4 P8 H4 O32\n1.0\n7.985956 0.000000 0.000000\n0.000000 7.740476 0.000000\n0.000000 3.606190 9.037168\nLi V P H O\n4 4 8 4 32\ndirect\n0.629814 0.601229 0.522573 Li\n0.129814 0.398771 0.477427 Li\n0.868341 0.102133 0.028099 Li\n0.368341 0.897867 0.971901 Li\n0.504167 0.236560 0.503061 V\n0.004167 0.763440 0.496939 V\n0.495064 0.257357 0.998790 V\n0.995064 0.742643 0.001210 V\n0.153609 0.018678 0.683867 P\n0.346908 0.513427 0.682065 P\n0.653609 0.981322 0.316133 P\n0.149907 0.018271 0.181046 P\n0.846908 0.486573 0.317935 P\n0.342264 0.512444 0.184513 P\n0.649907 0.981729 0.818954 P\n0.842264 0.487556 0.815487 P\n0.492348 0.741848 0.741384 H\n0.493649 0.740231 0.241432 H\n0.992348 0.258152 0.258616 H\n0.993649 0.259769 0.758568 H\n0.058151 0.198728 0.658253 O\n0.669880 0.111123 0.654223 O\n0.327089 0.066202 0.610402 O\n0.056280 0.898870 0.609602 O\n0.451940 0.691238 0.655072 O\n0.825630 0.605703 0.649163 O\n0.175808 0.561909 0.604541 O\n0.450297 0.403994 0.603131 O\n0.556280 0.101130 0.390398 O\n0.827089 0.933798 0.389598 O\n0.169880 0.888877 0.345777 O\n0.558151 0.801272 0.341747 O\n0.950297 0.596006 0.396869 O\n0.675808 0.438091 0.395459 O\n0.045378 0.191208 0.156899 O\n0.671363 0.106313 0.150304 O\n0.325630 0.394297 0.350837 O\n0.951940 0.308762 0.344928 O\n0.322754 0.060658 0.104351 O\n0.048808 0.903202 0.102881 O\n0.439932 0.696261 0.155778 O\n0.828805 0.609734 0.153075 O\n0.172110 0.567062 0.108331 O\n0.441855 0.395570 0.111294 O\n0.548808 0.096798 0.897119 O\n0.822754 0.939342 0.895649 O\n0.171363 0.893687 0.849696 O\n0.545378 0.808792 0.843101 O\n0.941855 0.604430 0.888706 O\n0.672110 0.432938 0.891669 O\n0.328805 0.390266 0.846925 O\n0.939932 0.303739 0.844222 O\n",
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"formula_full": "Li4 V4 P8 H4 O32",
"formula_reduced": "LiVP2HO8",
"formula_anonymous": "ABCD2E8",
"energy": -388.17710364,
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"updated_at": "2021-11-28T01:35:39.196000Z",
"spacegroup": 4
},
{
"id": "mp-1219875",
"created_at": "2022-09-04T14:41:57.752891Z",
"structure_string": "Pr9 Se6 N3 O3\n1.0\n0.000000 4.100771 0.000000\n-0.005079 0.000000 9.774302\n12.338934 2.050385 -1.275704\nPr Se N O\n9 6 3 3\ndirect\n0.088681 0.644950 0.822638 Pr\n0.909464 0.354205 0.181071 Pr\n0.188494 0.011831 0.623012 Pr\n0.811541 0.988545 0.376917 Pr\n0.280825 0.668304 0.438350 Pr\n0.718680 0.332126 0.562640 Pr\n0.000201 0.992091 0.999598 Pr\n0.463309 0.677111 0.073382 Pr\n0.537473 0.320069 0.925054 Pr\n0.132243 0.329568 0.735515 Se\n0.867102 0.664721 0.265796 Se\n0.308769 0.334410 0.382462 Se\n0.690724 0.666918 0.618551 Se\n0.412860 0.045134 0.174279 Se\n0.588161 0.972469 0.823679 Se\n0.277566 0.898118 0.444868 N\n0.723153 0.102666 0.553695 N\n0.001089 0.755542 0.997821 N\n0.446743 0.432316 0.106514 O\n0.553279 0.556485 0.893442 O\n0.999643 0.252422 0.000715 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Pr",
"Se",
"N",
"O"
],
"chemical_system": "N-O-Pr-Se",
"density": 6.151151989465663,
"density_atomic": 0.042463297356578694,
"volume": 494.5447317398808,
"volume_molar": 14.181990412638102,
"formula_full": "Pr9 Se6 N3 O3",
"formula_reduced": "Pr3Se2NO",
"formula_anonymous": "ABC2D3",
"energy": -154.74856248,
"energy_per_atom": -7.368979165714286,
"energy_above_hull": null,
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"spacegroup": 8
},
{
"id": "mp-1219999",
"created_at": "2022-09-04T14:41:57.765694Z",
"structure_string": "Pr2 Ge2 Pd2\n1.0\n2.264420 5.284256 0.000000\n-2.264420 5.284256 0.000000\n0.000000 5.098286 5.483861\nPr Ge Pd\n2 2 2\ndirect\n0.537403 0.537403 0.701886 Pr\n0.462597 0.462597 0.298114 Pr\n0.839605 0.839605 0.108579 Ge\n0.160395 0.160395 0.891421 Ge\n0.183079 0.183079 0.273558 Pd\n0.816921 0.816921 0.726442 Pd\n",
"nsites": 6,
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"Ge",
"Pd"
],
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"formula_full": "Pr2 Ge2 Pd2",
"formula_reduced": "PrGePd",
"formula_anonymous": "ABC",
"energy": -34.23113526,
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"spacegroup": 12
},
{
"id": "mp-779307",
"created_at": "2022-09-04T14:41:57.774668Z",
"structure_string": "Li6 Fe2 B4 O12\n1.0\n-5.223516 0.000000 0.000000\n-0.193988 -6.881204 0.000000\n0.902158 2.414899 7.440601\nLi Fe B O\n6 2 4 12\ndirect\n0.989909 0.740911 0.267000 Li\n0.699471 0.438681 0.411440 Li\n0.764163 0.599400 0.781789 Li\n0.235837 0.400600 0.218211 Li\n0.300529 0.561319 0.588560 Li\n0.010091 0.259089 0.733000 Li\n0.582862 0.998341 0.805443 Fe\n0.417138 0.001659 0.194557 Fe\n0.573276 0.780570 0.442312 B\n0.754387 0.296482 0.079832 B\n0.245613 0.703518 0.920168 B\n0.426724 0.219430 0.557688 B\n0.659788 0.889932 0.336061 O\n0.142782 0.807574 0.078568 O\n0.725484 0.795412 0.606833 O\n0.368697 0.649597 0.390144 O\n0.871298 0.452345 0.212387 O\n0.489616 0.785121 0.907663 O\n0.510384 0.214879 0.092337 O\n0.128702 0.547655 0.787613 O\n0.631303 0.350403 0.609856 O\n0.274516 0.204588 0.393167 O\n0.857218 0.192426 0.921432 O\n0.340212 0.110068 0.663939 O\n",
"nsites": 24,
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"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 2.4126044003475235,
"density_atomic": 0.08973789190870245,
"volume": 267.44555158947935,
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"formula_full": "Li6 Fe2 B4 O12",
"formula_reduced": "Li3Fe(BO3)2",
"formula_anonymous": "AB2C3D6",
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"updated_at": "2021-11-28T01:35:32.734000Z",
"spacegroup": 2
},
{
"id": "mp-1096573",
"created_at": "2022-09-04T14:41:57.846751Z",
"structure_string": "Sc2 Zn1 Co1\n1.0\n-4.970080 5.627248 8.030064\n4.970080 -5.627248 8.030064\n4.970080 5.627248 -8.030064\nSc Zn Co\n2 1 1\ndirect\n0.000000 0.206643 0.206643 Sc\n0.000000 0.793357 0.793357 Sc\n0.000000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Co\n",
"nsites": 4,
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"elements": [
"Sc",
"Zn",
"Co"
],
"chemical_system": "Co-Sc-Zn",
"density": 0.39604053807680883,
"density_atomic": 0.004452680755153333,
"volume": 898.3352321790821,
"volume_molar": 135.24753044624285,
"formula_full": "Sc2 Zn1 Co1",
"formula_reduced": "Sc2ZnCo",
"formula_anonymous": "ABC2",
"energy": -12.54208586,
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"updated_at": "2021-11-28T01:35:37.312000Z",
"spacegroup": 71
},
{
"id": "mp-555428",
"created_at": "2022-09-04T14:41:57.850262Z",
"structure_string": "Sr30 Re12 O72\n1.0\n19.363937 -5.044383 0.000000\n19.363937 5.044383 0.000000\n18.049855 0.000000 8.637743\nSr Re O\n30 12 72\ndirect\n0.696782 0.034882 0.329461 Sr\n0.778077 0.490012 0.084323 Sr\n0.965118 0.670539 0.303219 Sr\n0.670539 0.303218 0.965118 Sr\n0.915677 0.221923 0.509988 Sr\n0.221923 0.509988 0.915677 Sr\n0.465118 0.803218 0.170539 Sr\n0.584323 0.990012 0.278077 Sr\n0.084323 0.778077 0.490012 Sr\n0.396182 0.396182 0.396182 Sr\n0.196781 0.829461 0.534882 Sr\n0.034882 0.329461 0.696781 Sr\n0.170539 0.465118 0.803218 Sr\n0.603818 0.603818 0.603818 Sr\n0.490012 0.084323 0.778077 Sr\n0.750000 0.750000 0.750000 Sr\n0.303219 0.965118 0.670539 Sr\n0.329461 0.696781 0.034882 Sr\n0.509988 0.915677 0.221923 Sr\n0.990012 0.278077 0.584323 Sr\n0.829461 0.534882 0.196781 Sr\n0.009988 0.721923 0.415677 Sr\n0.534882 0.196781 0.829461 Sr\n0.721923 0.415677 0.009988 Sr\n0.896182 0.896182 0.896182 Sr\n0.803218 0.170539 0.465118 Sr\n0.415677 0.009988 0.721923 Sr\n0.250000 0.250000 0.250000 Sr\n0.103818 0.103818 0.103818 Sr\n0.278077 0.584323 0.990012 Sr\n0.661733 0.661733 0.661733 Re\n0.082118 0.417882 0.750000 Re\n0.582118 0.250000 0.917882 Re\n0.338267 0.338267 0.338267 Re\n0.917882 0.582118 0.250000 Re\n0.161733 0.161733 0.161733 Re\n0.750000 0.082118 0.417882 Re\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 Re\n0.250000 0.917882 0.582118 Re\n0.838267 0.838267 0.838267 Re\n0.417882 0.750000 0.082118 Re\n0.791171 0.224459 0.303063 O\n0.476834 0.414801 0.184992 O\n0.162834 0.552907 0.536060 O\n0.001052 0.231669 0.303454 O\n0.963940 0.947093 0.337166 O\n0.291171 0.803063 0.724459 O\n0.021237 0.860187 0.174405 O\n0.478763 0.325595 0.639813 O\n0.085199 0.023166 0.315008 O\n0.315008 0.085199 0.023166 O\n0.447093 0.463940 0.837166 O\n0.585199 0.815008 0.523166 O\n0.184992 0.476834 0.414801 O\n0.498948 0.196546 0.268331 O\n0.414801 0.184992 0.476834 O\n0.552907 0.536060 0.162834 O\n0.523166 0.585199 0.815008 O\n0.921913 0.527075 0.725736 O\n0.472925 0.274264 0.078087 O\n0.662834 0.036060 0.052907 O\n0.696546 0.998948 0.768331 O\n0.225736 0.027075 0.421913 O\n0.337166 0.963940 0.947093 O\n0.696937 0.208829 0.775541 O\n0.972925 0.578087 0.774264 O\n0.803454 0.731669 0.501052 O\n0.825595 0.978763 0.139813 O\n0.536060 0.162834 0.552907 O\n0.360187 0.521237 0.674405 O\n0.684992 0.914801 0.976834 O\n0.274264 0.078087 0.472925 O\n0.775541 0.696937 0.208829 O\n0.768331 0.696546 0.998948 O\n0.914801 0.976834 0.684992 O\n0.139813 0.825595 0.978763 O\n0.027075 0.421913 0.225736 O\n0.231669 0.303454 0.001052 O\n0.639813 0.478763 0.325595 O\n0.224459 0.303063 0.791171 O\n0.196546 0.268331 0.498948 O\n0.174405 0.021237 0.860187 O\n0.268331 0.498948 0.196546 O\n0.325595 0.639813 0.478763 O\n0.501052 0.803454 0.731669 O\n0.078087 0.472925 0.274264 O\n0.724459 0.291171 0.803063 O\n0.731669 0.501052 0.803454 O\n0.303454 0.001052 0.231669 O\n0.978763 0.139813 0.825595 O\n0.527075 0.725736 0.921913 O\n0.774264 0.972925 0.578087 O\n0.837166 0.447093 0.463940 O\n0.947093 0.337166 0.963940 O\n0.275541 0.708829 0.196937 O\n0.463940 0.837166 0.447093 O\n0.196937 0.275541 0.708829 O\n0.725736 0.921913 0.527075 O\n0.052907 0.662834 0.036060 O\n0.578087 0.774264 0.972925 O\n0.023166 0.315008 0.085199 O\n0.708829 0.196937 0.275541 O\n0.976834 0.684992 0.914801 O\n0.421913 0.225736 0.027075 O\n0.803063 0.724459 0.291171 O\n0.674405 0.360187 0.521237 O\n0.303063 0.791171 0.224459 O\n0.860187 0.174405 0.021237 O\n0.208829 0.775541 0.696937 O\n0.998948 0.768331 0.696546 O\n0.036060 0.052907 0.662834 O\n0.815008 0.523166 0.585199 O\n0.521237 0.674405 0.360187 O\n",
"nsites": 114,
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"elements": [
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"Re",
"O"
],
"chemical_system": "O-Re-Sr",
"density": 5.919100128170659,
"density_atomic": 0.06755739003238943,
"volume": 1687.4541770388748,
"volume_molar": 8.914111035243916,
"formula_full": "Sr30 Re12 O72",
"formula_reduced": "Sr5(ReO6)2",
"formula_anonymous": "A2B5C12",
"energy": -884.12583911,
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"spacegroup": 167
},
{
"id": "mp-1209545",
"created_at": "2022-09-04T14:41:58.004375Z",
"structure_string": "Sm46 Mg8 Rh14\n1.0\n4.974363 -8.615850 0.000000\n4.974363 8.615850 0.000000\n0.000000 0.000000 22.420430\nSm Mg Rh\n46 8 14\ndirect\n0.208129 0.416258 0.719094 Sm\n0.208129 0.791871 0.719094 Sm\n0.791871 0.583742 0.219094 Sm\n0.583742 0.791871 0.719094 Sm\n0.791871 0.208129 0.219094 Sm\n0.416258 0.208129 0.219094 Sm\n0.791835 0.583669 0.948245 Sm\n0.791835 0.208165 0.948245 Sm\n0.208165 0.416331 0.448245 Sm\n0.416331 0.208165 0.948245 Sm\n0.208165 0.791835 0.448245 Sm\n0.583669 0.791835 0.448245 Sm\n0.210388 0.420776 0.991027 Sm\n0.210388 0.789612 0.991027 Sm\n0.789612 0.579224 0.491027 Sm\n0.579224 0.789612 0.991027 Sm\n0.789612 0.210388 0.491027 Sm\n0.420776 0.210388 0.491027 Sm\n0.871491 0.742982 0.634821 Sm\n0.871491 0.128509 0.634821 Sm\n0.128509 0.257018 0.134821 Sm\n0.257018 0.128509 0.634821 Sm\n0.128509 0.871491 0.134821 Sm\n0.742982 0.871491 0.134821 Sm\n0.457993 0.915987 0.856427 Sm\n0.457993 0.542007 0.856427 Sm\n0.542007 0.084013 0.356427 Sm\n0.084013 0.542007 0.856427 Sm\n0.542007 0.457993 0.356427 Sm\n0.915987 0.457993 0.356427 Sm\n0.000000 0.000000 0.999970 Sm\n0.000000 0.000000 0.499970 Sm\n0.459759 0.919517 0.584879 Sm\n0.459759 0.540241 0.584879 Sm\n0.540241 0.080483 0.084879 Sm\n0.080483 0.540241 0.584879 Sm\n0.540241 0.459759 0.084879 Sm\n0.919517 0.459759 0.084879 Sm\n0.794536 0.589072 0.781789 Sm\n0.794536 0.205464 0.781789 Sm\n0.205464 0.410928 0.281789 Sm\n0.410928 0.205464 0.781789 Sm\n0.205464 0.794536 0.281789 Sm\n0.589072 0.794536 0.281789 Sm\n0.666667 0.333333 0.644951 Sm\n0.333333 0.666667 0.144951 Sm\n0.000000 0.000000 0.750321 Mg\n0.000000 0.000000 0.250321 Mg\n0.105855 0.211709 0.862828 Mg\n0.105855 0.894145 0.862828 Mg\n0.894145 0.788291 0.362828 Mg\n0.788291 0.894145 0.862828 Mg\n0.894145 0.105855 0.362828 Mg\n0.211709 0.105855 0.362828 Mg\n0.521077 0.042154 0.709605 Rh\n0.521077 0.478923 0.709605 Rh\n0.478923 0.957846 0.209605 Rh\n0.957846 0.478923 0.709605 Rh\n0.478923 0.521077 0.209605 Rh\n0.042154 0.521077 0.209605 Rh\n0.666667 0.333333 0.863886 Rh\n0.333333 0.666667 0.363886 Rh\n0.143494 0.286988 0.563817 Rh\n0.143494 0.856506 0.563817 Rh\n0.856506 0.713012 0.063817 Rh\n0.713012 0.856506 0.563817 Rh\n0.856506 0.143494 0.063817 Rh\n0.286988 0.143494 0.063817 Rh\n",
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"formula_full": "Sm46 Mg8 Rh14",
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"id": "mp-1019733",
"created_at": "2022-09-04T14:41:57.577859Z",
"structure_string": "Eu4 N12 O36\n1.0\n6.460677 0.000000 0.000000\n0.000000 10.191296 0.000000\n0.000000 0.515073 11.403729\nEu N O\n4 12 36\ndirect\n0.681304 0.287412 0.740607 Eu\n0.181304 0.212588 0.259393 Eu\n0.318696 0.712588 0.259393 Eu\n0.818696 0.787412 0.740607 Eu\n0.383936 0.173241 0.492528 N\n0.883936 0.326759 0.507472 N\n0.616064 0.826759 0.507472 N\n0.116064 0.673241 0.492528 N\n0.730652 0.195793 0.210596 N\n0.230652 0.304207 0.789404 N\n0.269348 0.804207 0.789404 N\n0.769348 0.695793 0.210596 N\n0.721433 0.532372 0.879592 N\n0.221433 0.967628 0.120408 N\n0.278567 0.467628 0.120408 N\n0.778567 0.032372 0.879592 N\n0.421116 0.274552 0.426055 O\n0.921116 0.225448 0.573945 O\n0.578884 0.725448 0.573945 O\n0.078884 0.774552 0.426055 O\n0.265396 0.086252 0.453367 O\n0.765396 0.413748 0.546633 O\n0.734604 0.913748 0.546633 O\n0.234604 0.586252 0.453367 O\n0.460673 0.159882 0.592866 O\n0.960673 0.340118 0.407134 O\n0.539327 0.840118 0.407134 O\n0.039327 0.659882 0.592866 O\n0.820567 0.105696 0.271689 O\n0.320567 0.394304 0.728311 O\n0.179433 0.894304 0.728311 O\n0.679433 0.605696 0.271689 O\n0.539683 0.189873 0.190592 O\n0.039683 0.310127 0.809408 O\n0.460317 0.810127 0.809408 O\n0.960317 0.689873 0.190592 O\n0.836913 0.291098 0.169179 O\n0.336913 0.208902 0.830821 O\n0.163087 0.708902 0.830821 O\n0.663087 0.791098 0.169179 O\n0.732039 0.539882 0.765571 O\n0.232039 0.960118 0.234429 O\n0.267961 0.460118 0.234429 O\n0.767961 0.039882 0.765571 O\n0.672659 0.424218 0.928274 O\n0.172659 0.075782 0.071726 O\n0.327341 0.575782 0.071726 O\n0.827341 0.924218 0.928274 O\n0.761456 0.633099 0.933666 O\n0.261456 0.866901 0.066334 O\n0.238544 0.366901 0.066334 O\n0.738544 0.133099 0.933666 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Eu",
"N",
"O"
],
"chemical_system": "Eu-N-O",
"density": 2.9898134212366245,
"density_atomic": 0.06925466148476274,
"volume": 750.8519843309165,
"volume_molar": 8.695646806857871,
"formula_full": "Eu4 N12 O36",
"formula_reduced": "Eu(NO3)3",
"formula_anonymous": "AB3C9",
"energy": -388.06087551,
"energy_per_atom": -7.462709144423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.32887551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999548,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.176000Z",
"spacegroup": 14
}
]
}