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{
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{
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"structure_string": "Li8 Fe7 P8 O32\n1.0\n-0.014126 6.103944 4.788994\n0.014126 6.103944 -4.788994\n-10.264971 0.000000 -4.757916\nLi Fe P O\n8 7 8 32\ndirect\n0.258707 0.250910 0.518981 Li\n0.499090 0.491293 0.518981 Li\n0.748419 0.756148 0.496709 Li\n0.993852 0.001581 0.496709 Li\n0.745236 0.767773 0.995491 Li\n0.982227 0.004764 0.995491 Li\n0.498765 0.487099 0.993542 Li\n0.262901 0.251235 0.993542 Li\n0.008830 0.741170 0.782231 Fe\n0.975598 0.270031 0.719090 Fe\n0.479969 0.774402 0.719090 Fe\n0.027502 0.722498 0.279687 Fe\n0.525428 0.224572 0.281693 Fe\n0.498886 0.752384 0.223001 Fe\n0.997616 0.251114 0.223001 Fe\n0.276551 0.965101 0.901495 P\n0.784899 0.473449 0.901495 P\n0.637926 0.112074 0.598472 P\n0.131775 0.618225 0.589761 P\n0.367200 0.882731 0.406045 P\n0.867269 0.382800 0.406045 P\n0.217558 0.532442 0.094846 P\n0.717119 0.032881 0.098672 P\n0.210396 0.539604 0.954077 O\n0.711436 0.038564 0.961946 O\n0.935373 0.314017 0.889581 O\n0.435983 0.814627 0.889581 O\n0.251206 0.172794 0.824747 O\n0.071942 0.959776 0.833999 O\n0.577206 0.498794 0.824747 O\n0.790224 0.678058 0.833999 O\n0.210419 0.746592 0.665885 O\n0.003408 0.539581 0.665885 O\n0.504933 0.030100 0.663147 O\n0.719900 0.245067 0.663147 O\n0.282336 0.467664 0.578576 O\n0.800053 0.949947 0.599772 O\n0.496159 0.749566 0.549198 O\n0.000434 0.253841 0.549198 O\n0.503613 0.246387 0.459524 O\n0.987454 0.762546 0.456460 O\n0.706498 0.544527 0.404400 O\n0.205473 0.043502 0.404400 O\n0.997864 0.452040 0.334366 O\n0.505972 0.948496 0.341088 O\n0.297960 0.752136 0.334366 O\n0.801504 0.244028 0.341088 O\n0.718123 0.829311 0.173697 O\n0.216666 0.329435 0.163514 O\n0.420565 0.533334 0.163514 O\n0.920689 0.031877 0.173697 O\n0.058708 0.691292 0.098180 O\n0.556314 0.193686 0.101062 O\n0.800570 0.452724 0.043388 O\n0.297276 0.949430 0.043388 O\n",
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"formula_full": "Li8 Fe7 P8 O32",
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{
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"created_at": "2022-09-04T14:47:55.447597Z",
"structure_string": "Ba2 Er8 Si10 O34\n1.0\n19.899266 0.000000 0.000000\n0.000000 5.553703 0.000000\n0.000000 1.974702 6.617170\nBa Er Si O\n2 8 10 34\ndirect\n0.250000 0.758039 0.813556 Ba\n0.750000 0.241961 0.186444 Ba\n0.038621 0.698262 0.117397 Er\n0.538621 0.301738 0.882603 Er\n0.961379 0.301738 0.882603 Er\n0.461379 0.698262 0.117397 Er\n0.158463 0.352782 0.480718 Er\n0.658463 0.647218 0.519282 Er\n0.841537 0.647218 0.519282 Er\n0.341537 0.352782 0.480718 Er\n0.250000 0.936033 0.281183 Si\n0.750000 0.063967 0.718817 Si\n0.135523 0.229626 0.006088 Si\n0.635523 0.770374 0.993912 Si\n0.864477 0.770374 0.993912 Si\n0.364477 0.229626 0.006088 Si\n0.061025 0.803370 0.595221 Si\n0.561025 0.196630 0.404779 Si\n0.938975 0.196630 0.404779 Si\n0.438975 0.803370 0.595221 Si\n0.250000 0.136603 0.415062 O\n0.750000 0.863397 0.584938 O\n0.250000 0.641589 0.418495 O\n0.750000 0.358411 0.581505 O\n0.183678 0.981799 0.129253 O\n0.683678 0.018201 0.870747 O\n0.816322 0.018201 0.870747 O\n0.316322 0.981799 0.129253 O\n0.173582 0.362416 0.794061 O\n0.673582 0.637584 0.205939 O\n0.826418 0.637584 0.205939 O\n0.326418 0.362416 0.794061 O\n0.062771 0.102145 0.981260 O\n0.562771 0.897855 0.018740 O\n0.937229 0.897855 0.018740 O\n0.437229 0.102145 0.981260 O\n0.129519 0.422758 0.148162 O\n0.629519 0.577242 0.851838 O\n0.870481 0.577242 0.851838 O\n0.370481 0.422758 0.148162 O\n0.128568 0.959907 0.614009 O\n0.628568 0.040093 0.385991 O\n0.871432 0.040093 0.385991 O\n0.371432 0.959907 0.614009 O\n0.033748 0.625213 0.814321 O\n0.533748 0.374787 0.185679 O\n0.966252 0.374787 0.185679 O\n0.466252 0.625213 0.814321 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.073644 0.629729 0.439073 O\n0.573644 0.370271 0.560927 O\n0.926356 0.370271 0.560927 O\n0.426356 0.629729 0.439073 O\n",
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{
"id": "mp-1212472",
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"structure_string": "K4 Nd8 Ge8 O34\n1.0\n18.461800 0.000000 0.000000\n0.000000 6.885112 0.000000\n0.000000 3.020882 6.429719\nK Nd Ge O\n4 8 8 34\ndirect\n0.250000 0.726752 0.002750 K\n0.750000 0.273248 0.997250 K\n0.250000 0.720778 0.554695 K\n0.750000 0.279222 0.445305 K\n0.037241 0.713044 0.729218 Nd\n0.537241 0.286956 0.270782 Nd\n0.462759 0.713044 0.729218 Nd\n0.962759 0.286956 0.270782 Nd\n0.876757 0.776037 0.334933 Nd\n0.376757 0.223963 0.665067 Nd\n0.623243 0.776037 0.334933 Nd\n0.123243 0.223963 0.665067 Nd\n0.440267 0.779722 0.235708 Ge\n0.940267 0.220278 0.764292 Ge\n0.059733 0.779722 0.235708 Ge\n0.559733 0.220278 0.764292 Ge\n0.156853 0.204609 0.132048 Ge\n0.656853 0.795391 0.867952 Ge\n0.343147 0.204609 0.132048 Ge\n0.843147 0.795391 0.867952 Ge\n0.017725 0.660104 0.088280 O\n0.517725 0.339896 0.911720 O\n0.093890 0.592703 0.473285 O\n0.593890 0.407297 0.526715 O\n0.504509 0.909593 0.330873 O\n0.004509 0.090407 0.669127 O\n0.250000 0.320541 0.545432 O\n0.750000 0.679459 0.454568 O\n0.103890 0.229873 0.321927 O\n0.603890 0.770127 0.678073 O\n0.144178 0.883345 0.697933 O\n0.644178 0.116655 0.302067 O\n0.750000 0.820207 0.247520 O\n0.250000 0.179793 0.752480 O\n0.995491 0.909593 0.330873 O\n0.495491 0.090407 0.669127 O\n0.482275 0.660104 0.088280 O\n0.982275 0.339896 0.911720 O\n0.852029 0.581898 0.111055 O\n0.352029 0.418102 0.888945 O\n0.647971 0.581898 0.111055 O\n0.147971 0.418102 0.888945 O\n0.355822 0.883345 0.697933 O\n0.855822 0.116655 0.302067 O\n0.406110 0.592703 0.473285 O\n0.906110 0.407297 0.526715 O\n0.396110 0.229873 0.321927 O\n0.896110 0.770127 0.678073 O\n0.371286 0.971151 0.083060 O\n0.871286 0.028849 0.916940 O\n0.250000 0.131267 0.216978 O\n0.750000 0.868733 0.783022 O\n0.128714 0.971151 0.083060 O\n0.628714 0.028849 0.916940 O\n",
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{
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{
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"formula_anonymous": "AB2C4D6E14",
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"total_magnetization": 0.0013479,
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"updated_at": "2021-11-28T01:35:37.535000Z",
"spacegroup": 14
},
{
"id": "mp-1333286",
"created_at": "2022-09-04T14:42:10.565445Z",
"structure_string": "Ca2 V4 Ni4 P8 O36\n1.0\n6.403230 0.000000 0.000000\n0.000000 7.552126 0.000000\n0.000000 0.000000 13.989640\nCa V Ni P O\n2 4 4 8 36\ndirect\n0.000000 0.873679 0.218088 Ca\n0.000000 0.126321 0.718089 Ca\n0.500000 0.098222 0.879493 V\n0.000000 0.404115 0.122337 V\n0.000000 0.595885 0.622337 V\n0.500000 0.901778 0.379493 V\n0.252329 0.745313 0.996474 Ni\n0.252329 0.254687 0.496474 Ni\n0.747671 0.254687 0.496474 Ni\n0.747671 0.745313 0.996474 Ni\n0.000000 0.099791 0.940561 P\n0.500000 0.399369 0.062534 P\n0.500000 0.600631 0.562534 P\n0.000000 0.900209 0.440561 P\n0.500000 0.139780 0.692114 P\n0.000000 0.358417 0.312138 P\n0.000000 0.641583 0.812138 P\n0.500000 0.860220 0.192114 P\n0.800118 0.357610 0.369273 O\n0.301580 0.142290 0.630931 O\n0.698420 0.857710 0.130931 O\n0.199882 0.642390 0.869273 O\n0.698420 0.142290 0.630931 O\n0.199882 0.357610 0.369273 O\n0.800118 0.642390 0.869273 O\n0.301580 0.857710 0.130931 O\n0.000000 0.083434 0.487376 O\n0.500000 0.415653 0.517729 O\n0.500000 0.584347 0.017729 O\n0.000000 0.916566 0.987376 O\n0.500000 0.906429 0.941640 O\n0.000000 0.600251 0.061336 O\n0.000000 0.399749 0.561336 O\n0.500000 0.093571 0.441640 O\n0.500000 0.970313 0.759428 O\n0.000000 0.529098 0.241439 O\n0.000000 0.470902 0.741439 O\n0.500000 0.029687 0.259428 O\n0.188853 0.881253 0.370935 O\n0.698255 0.622693 0.623734 O\n0.301745 0.377307 0.123734 O\n0.811147 0.118747 0.870935 O\n0.301745 0.622693 0.623734 O\n0.811147 0.881253 0.370935 O\n0.188853 0.118747 0.870935 O\n0.698255 0.377307 0.123734 O\n0.500000 0.718290 0.272954 O\n0.000000 0.784576 0.728585 O\n0.000000 0.215424 0.228585 O\n0.500000 0.281710 0.772954 O\n0.500000 0.746017 0.483348 O\n0.000000 0.755796 0.516364 O\n0.000000 0.244204 0.016364 O\n0.500000 0.253983 0.983348 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
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"V",
"Ni",
"P",
"O"
],
"chemical_system": "Ca-Ni-O-P-V",
"density": 3.2951630513257415,
"density_atomic": 0.07982131757294965,
"volume": 676.5110078601341,
"volume_molar": 7.544526879672581,
"formula_full": "Ca2 V4 Ni4 P8 O36",
"formula_reduced": "CaV2Ni2(P2O9)2",
"formula_anonymous": "AB2C2D4E18",
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"band_gap": 1.0623,
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"total_magnetization": 8.0005249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.106000Z",
"spacegroup": 26
}
]
}