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{
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{
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{
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"structure_string": "Zr4 Cr4 Co4\n1.0\n2.483053 -4.404326 0.000000\n2.483053 4.404326 0.000000\n0.000000 0.000000 7.886441\nZr Cr Co\n4 4 4\ndirect\n0.334218 0.665782 0.684298 Zr\n0.665801 0.334199 0.807222 Zr\n0.665801 0.334199 0.192778 Zr\n0.334218 0.665782 0.315702 Zr\n0.665908 0.831803 0.000000 Cr\n0.168197 0.334092 0.000000 Cr\n0.997460 0.002540 0.250567 Cr\n0.997460 0.002540 0.749433 Cr\n0.831942 0.168058 0.500000 Co\n0.332403 0.166194 0.500000 Co\n0.833806 0.667597 0.500000 Co\n0.172474 0.827526 0.000000 Co\n",
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{
"id": "mp-754218",
"created_at": "2022-09-04T14:46:59.870853Z",
"structure_string": "Tb4 Se2 O4\n1.0\n3.860500 0.000000 0.000000\n0.000000 3.870664 0.000000\n0.000000 0.000000 12.243223\nTb Se O\n4 2 4\ndirect\n0.000000 0.070001 0.343196 Tb\n0.500000 0.429999 0.843196 Tb\n0.500000 0.570001 0.156804 Tb\n0.000000 0.929999 0.656804 Tb\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n0.500000 0.065518 0.249471 O\n0.000000 0.434482 0.749471 O\n0.000000 0.565518 0.250529 O\n0.500000 0.934482 0.750529 O\n",
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{
"id": "mp-1194170",
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"structure_string": "Dy6 Al7 Cu16\n1.0\n0.000000 6.149739 6.149739\n6.149739 0.000000 6.149739\n6.149739 6.149739 0.000000\nDy Al Cu\n6 7 16\ndirect\n0.713476 0.713476 0.286524 Dy\n0.286524 0.713476 0.286524 Dy\n0.713476 0.286524 0.286524 Dy\n0.286524 0.286524 0.713476 Dy\n0.713476 0.286524 0.713476 Dy\n0.286524 0.713476 0.713476 Dy\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.878371 0.878371 0.364888 Cu\n0.878371 0.364888 0.878371 Cu\n0.364888 0.878371 0.878371 Cu\n0.878371 0.878371 0.878371 Cu\n0.121629 0.121629 0.635112 Cu\n0.121629 0.635112 0.121629 Cu\n0.635112 0.121629 0.121629 Cu\n0.121629 0.121629 0.121629 Cu\n0.673121 0.673121 0.980638 Cu\n0.673121 0.980638 0.673121 Cu\n0.980638 0.673121 0.673121 Cu\n0.673121 0.673121 0.673121 Cu\n0.326879 0.326879 0.019362 Cu\n0.326879 0.019362 0.326879 Cu\n0.019362 0.326879 0.326879 Cu\n0.326879 0.326879 0.326879 Cu\n",
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{
"id": "mp-1221132",
"created_at": "2022-09-04T14:48:09.777048Z",
"structure_string": "Pr3 Gd3 Mn23\n1.0\n7.430053 -4.359998 0.000000\n7.430053 4.359998 0.000000\n4.871581 0.000000 7.105136\nPr Gd Mn\n3 3 23\ndirect\n0.703042 0.299824 0.703042 Pr\n0.299824 0.703042 0.703042 Pr\n0.703042 0.703042 0.299824 Pr\n0.292233 0.708035 0.292233 Gd\n0.708035 0.292233 0.292233 Gd\n0.292233 0.292233 0.708035 Gd\n0.120756 0.120756 0.120756 Mn\n0.122581 0.122581 0.632330 Mn\n0.632330 0.122581 0.122581 Mn\n0.122581 0.632330 0.122581 Mn\n0.879769 0.879769 0.879769 Mn\n0.879552 0.879552 0.362147 Mn\n0.362147 0.879552 0.879552 Mn\n0.879552 0.362147 0.879552 Mn\n0.001701 0.001701 0.001701 Mn\n0.321006 0.321006 0.321006 Mn\n0.319456 0.319456 0.032133 Mn\n0.032133 0.319456 0.319456 Mn\n0.319456 0.032133 0.319456 Mn\n0.685560 0.685560 0.685560 Mn\n0.675754 0.675754 0.970924 Mn\n0.970924 0.675754 0.675754 Mn\n0.675754 0.970924 0.675754 Mn\n0.999382 0.497241 0.999382 Mn\n0.497241 0.999382 0.999382 Mn\n0.999382 0.999382 0.497241 Mn\n0.498179 0.008217 0.498179 Mn\n0.008217 0.498179 0.498179 Mn\n0.498179 0.498179 0.008217 Mn\n",
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{
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"structure_string": "Ce12 Ni12 Sb36\n1.0\n6.260320 0.000000 0.000000\n0.000000 12.475883 0.000000\n0.000000 0.000000 18.487361\nCe Ni Sb\n12 12 36\ndirect\n0.560638 0.305137 0.250000 Ce\n0.026854 0.299929 0.416451 Ce\n0.973146 0.700071 0.583549 Ce\n0.026854 0.299929 0.083549 Ce\n0.473146 0.299929 0.916451 Ce\n0.060638 0.694863 0.250000 Ce\n0.526854 0.700071 0.083549 Ce\n0.473146 0.299929 0.583549 Ce\n0.526854 0.700071 0.416451 Ce\n0.939362 0.305137 0.750000 Ce\n0.973146 0.700071 0.916451 Ce\n0.439362 0.694863 0.750000 Ce\n0.673814 0.899463 0.823944 Ni\n0.326186 0.100537 0.176056 Ni\n0.826186 0.899463 0.176056 Ni\n0.250000 0.894994 0.000000 Ni\n0.326186 0.100537 0.323944 Ni\n0.173814 0.100537 0.676056 Ni\n0.173814 0.100537 0.823944 Ni\n0.750000 0.105006 0.000000 Ni\n0.750000 0.105006 0.500000 Ni\n0.250000 0.894994 0.500000 Ni\n0.826186 0.899463 0.323944 Ni\n0.673814 0.899463 0.676056 Ni\n0.795182 0.503261 0.333894 Sb\n0.474532 0.770358 0.584391 Sb\n0.704818 0.503261 0.666106 Sb\n0.540849 0.971843 0.413324 Sb\n0.025468 0.770358 0.084391 Sb\n0.459151 0.028157 0.586676 Sb\n0.295182 0.496739 0.166106 Sb\n0.025468 0.770358 0.415609 Sb\n0.182868 0.940670 0.250000 Sb\n0.974532 0.229642 0.584391 Sb\n0.250000 0.503627 0.500000 Sb\n0.959151 0.971843 0.913324 Sb\n0.204818 0.496739 0.666106 Sb\n0.439132 0.229892 0.750000 Sb\n0.817132 0.059330 0.750000 Sb\n0.540849 0.971843 0.086676 Sb\n0.060868 0.229892 0.250000 Sb\n0.939132 0.770108 0.750000 Sb\n0.560868 0.770108 0.250000 Sb\n0.474532 0.770358 0.915609 Sb\n0.295182 0.496739 0.333894 Sb\n0.204818 0.496739 0.833894 Sb\n0.959151 0.971843 0.586676 Sb\n0.974532 0.229642 0.915609 Sb\n0.750000 0.496373 0.000000 Sb\n0.317132 0.940670 0.750000 Sb\n0.525468 0.229642 0.084391 Sb\n0.459151 0.028157 0.913324 Sb\n0.525468 0.229642 0.415609 Sb\n0.040849 0.028157 0.413324 Sb\n0.250000 0.503627 0.000000 Sb\n0.682868 0.059330 0.250000 Sb\n0.704818 0.503261 0.833894 Sb\n0.795182 0.503261 0.166106 Sb\n0.750000 0.496373 0.500000 Sb\n0.040849 0.028157 0.086676 Sb\n",
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{
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"structure_string": "Ba17 Ho16 Zn8 Pt4 O57\n1.0\n-11.541870 11.541870 2.877667\n11.541870 -11.541870 2.877667\n11.541870 11.541870 -2.877667\nBa Ho Zn Pt O\n17 16 8 4 57\ndirect\n0.723604 0.888106 0.611710 Ba\n0.558222 0.932286 0.490508 Ba\n0.649466 0.342128 0.991594 Ba\n0.189083 0.267757 0.456840 Ba\n0.267757 0.810917 0.078673 Ba\n0.067714 0.558222 0.625936 Ba\n0.111894 0.723604 0.835497 Ba\n0.657872 0.649466 0.307338 Ba\n0.888106 0.276396 0.164503 Ba\n0.342128 0.350534 0.692662 Ba\n0.732243 0.189083 0.921327 Ba\n0.441778 0.067714 0.509492 Ba\n0.810917 0.732243 0.543160 Ba\n0.350534 0.657872 0.008406 Ba\n0.932286 0.441778 0.374064 Ba\n0.000000 0.000000 0.000000 Ba\n0.276396 0.111894 0.388290 Ba\n0.506245 0.250721 0.756966 Ho\n0.052228 0.171847 0.224075 Ho\n0.950393 0.674095 0.624488 Ho\n0.947772 0.828153 0.775925 Ho\n0.488546 0.599540 0.088086 Ho\n0.674095 0.049607 0.723702 Ho\n0.400460 0.488546 0.889006 Ho\n0.250721 0.493755 0.744476 Ho\n0.049607 0.325905 0.375512 Ho\n0.171847 0.947772 0.119619 Ho\n0.599540 0.511454 0.110994 Ho\n0.511454 0.400460 0.911914 Ho\n0.493755 0.749279 0.243034 Ho\n0.749279 0.506245 0.255524 Ho\n0.325905 0.950393 0.276298 Ho\n0.828153 0.052228 0.880381 Ho\n0.379418 0.212249 0.591667 Zn\n0.787751 0.379418 0.167170 Zn\n0.075610 0.866677 0.942287 Zn\n0.866677 0.924390 0.791066 Zn\n0.620582 0.787751 0.408333 Zn\n0.133323 0.075610 0.208934 Zn\n0.924390 0.133323 0.057713 Zn\n0.212249 0.620582 0.832830 Zn\n0.417261 0.855677 0.272938 Pt\n0.582739 0.144323 0.727062 Pt\n0.144323 0.417261 0.561583 Pt\n0.855677 0.582739 0.438417 Pt\n0.760589 0.298993 0.059582 O\n0.607620 0.231378 0.838998 O\n0.763553 0.409223 0.689385 O\n0.280162 0.925832 0.689385 O\n0.073821 0.222044 0.797057 O\n0.054789 0.435212 0.490001 O\n0.231378 0.392380 0.623758 O\n0.888083 0.366910 0.767355 O\n0.392380 0.768622 0.161002 O\n0.000610 0.319356 0.823948 O\n0.159274 0.157534 0.316808 O\n0.768622 0.607620 0.376242 O\n0.719838 0.074168 0.310615 O\n0.161340 0.316219 0.975470 O\n0.926179 0.777956 0.202943 O\n0.814130 0.838660 0.154879 O\n0.298993 0.239411 0.538404 O\n0.222044 0.424987 0.148223 O\n0.683781 0.659251 0.845121 O\n0.701007 0.760589 0.461596 O\n0.840726 0.842466 0.683192 O\n0.838660 0.683781 0.024530 O\n0.564788 0.054789 0.619578 O\n0.157534 0.840726 0.998260 O\n0.590777 0.280162 0.354330 O\n0.236447 0.590777 0.310615 O\n0.495407 0.176661 0.176052 O\n0.074168 0.763553 0.354330 O\n0.659251 0.814130 0.975470 O\n0.319356 0.495407 0.318746 O\n0.599555 0.120729 0.232645 O\n0.999390 0.680644 0.176052 O\n0.316219 0.340749 0.154879 O\n0.575013 0.723236 0.797057 O\n0.680644 0.504593 0.681254 O\n0.435212 0.945211 0.380422 O\n0.504593 0.823339 0.823948 O\n0.823339 0.999390 0.318746 O\n0.777956 0.575013 0.851777 O\n0.879271 0.111917 0.478826 O\n0.500000 0.500000 0.000000 O\n0.400445 0.879271 0.767355 O\n0.120729 0.888083 0.521174 O\n0.340749 0.185870 0.024530 O\n0.111917 0.633090 0.232645 O\n0.239411 0.701007 0.940418 O\n0.424987 0.276764 0.202943 O\n0.633090 0.400445 0.521174 O\n0.185870 0.161340 0.845121 O\n0.366910 0.599555 0.478826 O\n0.176661 0.000610 0.681254 O\n0.842466 0.159274 0.001740 O\n0.409223 0.719838 0.645670 O\n0.723236 0.926179 0.148223 O\n0.945211 0.564788 0.509999 O\n0.925832 0.236447 0.645670 O\n0.276764 0.073821 0.851777 O\n",
"nsites": 102,
"nelements": 5,
"elements": [
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"Ho",
"Zn",
"Pt",
"O"
],
"chemical_system": "Ba-Ho-O-Pt-Zn",
"density": 7.785128386565732,
"density_atomic": 0.0665192413022498,
"volume": 1533.3909107070676,
"volume_molar": 9.053231278806424,
"formula_full": "Ba17 Ho16 Zn8 Pt4 O57",
"formula_reduced": "Ba17Ho16Zn8Pt4O57",
"formula_anonymous": "A4B8C16D17E57",
"energy": -728.00101128,
"energy_per_atom": -7.137264816470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -688.84201128,
"band_gap": 2.2984000000000004,
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"total_magnetization": 0.0028124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.061000Z",
"spacegroup": 87
},
{
"id": "mp-863412",
"created_at": "2022-09-04T14:41:48.402768Z",
"structure_string": "Ta8 Cr3 O24\n1.0\n-3.370511 3.386865 9.284283\n3.370511 -3.386865 9.284283\n3.370511 3.386865 -9.284283\nTa Cr O\n8 3 24\ndirect\n0.323964 0.823964 0.500000 Ta\n0.152531 0.652531 0.500000 Ta\n0.500490 0.000490 0.500000 Ta\n0.084317 0.084317 0.000000 Ta\n0.914793 0.914793 0.000000 Ta\n0.422688 0.422688 0.000000 Ta\n0.834582 0.334582 0.500000 Ta\n0.672139 0.172139 0.500000 Ta\n0.252752 0.252752 0.000000 Cr\n0.742825 0.742825 0.000000 Cr\n0.000087 0.500087 0.500000 Cr\n0.489348 0.275082 0.785734 O\n0.999845 0.809369 0.809524 O\n0.164390 0.971063 0.806673 O\n0.273058 0.582350 0.690709 O\n0.447837 0.751348 0.696488 O\n0.054860 0.751348 0.303512 O\n0.891641 0.582350 0.309291 O\n0.383885 0.081264 0.302621 O\n0.217355 0.916096 0.301259 O\n0.336093 0.537012 0.200919 O\n0.678555 0.898018 0.219463 O\n0.164390 0.357718 0.193327 O\n0.336093 0.135175 0.799081 O\n0.837459 0.639122 0.801663 O\n0.678555 0.459092 0.780537 O\n0.778643 0.081264 0.697379 O\n0.614837 0.916096 0.698741 O\n0.115172 0.415032 0.700140 O\n0.951623 0.255855 0.695768 O\n0.560087 0.255855 0.304232 O\n0.714892 0.415032 0.299860 O\n0.837459 0.035796 0.198337 O\n0.999845 0.190321 0.190476 O\n0.489348 0.703614 0.214266 O\n",
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"elements": [
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],
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"density": 7.785144546698834,
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"volume": 423.9376579541405,
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"formula_full": "Ta8 Cr3 O24",
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"updated_at": "2021-11-28T01:35:24.268000Z",
"spacegroup": 44
},
{
"id": "mp-769399",
"created_at": "2022-09-04T14:42:41.797278Z",
"structure_string": "Ba2 Ta8 O22\n1.0\n3.184783 -5.516206 0.000000\n3.184783 5.516206 0.000000\n0.000000 0.000000 12.591688\nBa Ta O\n2 8 22\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.000000 0.646037 0.500000 Ta\n0.000000 0.353963 0.000000 Ta\n0.333333 0.666667 0.250000 Ta\n0.353963 0.353963 0.500000 Ta\n0.646037 0.646037 0.000000 Ta\n0.353963 0.000000 0.000000 Ta\n0.666667 0.333333 0.750000 Ta\n0.646037 0.000000 0.500000 Ta\n0.000000 0.758287 0.000000 O\n0.072810 0.638578 0.347962 O\n0.072810 0.434232 0.152038 O\n0.000000 0.241713 0.500000 O\n0.361422 0.927190 0.152038 O\n0.333333 0.666667 0.533106 O\n0.333333 0.666667 0.966894 O\n0.565768 0.927190 0.347962 O\n0.241713 0.241713 0.000000 O\n0.361422 0.434232 0.347962 O\n0.434232 0.361422 0.652038 O\n0.241713 0.000000 0.500000 O\n0.565768 0.638578 0.152038 O\n0.638578 0.565768 0.847962 O\n0.758287 0.758287 0.500000 O\n0.434232 0.072810 0.847962 O\n0.666667 0.333333 0.033106 O\n0.666667 0.333333 0.466894 O\n0.638578 0.072810 0.652038 O\n0.927190 0.565768 0.652038 O\n0.758287 0.000000 0.000000 O\n0.927190 0.361422 0.847962 O\n",
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],
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"density": 7.7852120561400895,
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"volume": 442.41951206410266,
"volume_molar": 8.325976801939202,
"formula_full": "Ba2 Ta8 O22",
"formula_reduced": "BaTa4O11",
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"updated_at": "2021-11-28T01:35:52.120000Z",
"spacegroup": 182
}
]
}