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{
"id": "mp-1202965",
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"structure_string": "Nb8 Ag4 O22\n1.0\n3.119761 5.508756 0.000000\n-3.119761 5.508756 0.000000\n0.000000 3.596004 12.575630\nNb Ag O\n8 4 22\ndirect\n0.753631 0.607912 0.249346 Nb\n0.607912 0.753631 0.749346 Nb\n0.393610 0.244724 0.249475 Nb\n0.244724 0.393610 0.749475 Nb\n0.125755 0.882169 0.242175 Nb\n0.882169 0.125755 0.742175 Nb\n0.515895 0.000261 0.992992 Nb\n0.000261 0.515895 0.492992 Nb\n0.322692 0.835084 0.511068 Ag\n0.835084 0.322692 0.011068 Ag\n0.177988 0.664220 0.986194 Ag\n0.664220 0.177988 0.486194 Ag\n0.743064 0.719489 0.096046 O\n0.719489 0.743064 0.596046 O\n0.273991 0.254447 0.408568 O\n0.254447 0.273991 0.908568 O\n0.749940 0.569882 0.409315 O\n0.569882 0.749940 0.909315 O\n0.435647 0.238963 0.095769 O\n0.238963 0.435647 0.595769 O\n0.221206 0.938196 0.092935 O\n0.938196 0.221206 0.592935 O\n0.058904 0.777813 0.408910 O\n0.777813 0.058904 0.908910 O\n0.993123 0.248192 0.253663 O\n0.248192 0.993123 0.753663 O\n0.752875 0.003518 0.250077 O\n0.003518 0.752875 0.750077 O\n0.406702 0.905061 0.281227 O\n0.905061 0.406702 0.781227 O\n0.094367 0.590539 0.220110 O\n0.590539 0.094367 0.720110 O\n0.493681 0.503901 0.251880 O\n0.503901 0.493681 0.751880 O\n",
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{
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{
"id": "mp-1517550",
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"structure_string": "Ba2 Tb1 Pr1 O6\n1.0\n0.000000 -4.511998 -4.511998\n4.511998 0.000000 -4.511998\n4.511998 -4.511998 0.000000\nBa Tb Pr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Pr\n0.745545 0.254455 0.254455 O\n0.254455 0.745545 0.745545 O\n0.745545 0.254455 0.745545 O\n0.254455 0.745545 0.254455 O\n0.745545 0.745545 0.254455 O\n0.254455 0.254455 0.745545 O\n",
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{
"id": "mp-1215158",
"created_at": "2022-09-04T14:39:13.815076Z",
"structure_string": "Al12 Ga1 S4 O66\n1.0\n0.000000 7.778432 7.778432\n7.778432 0.000000 7.778432\n7.778432 7.778432 0.000000\nAl Ga S O\n12 1 4 66\ndirect\n0.703208 0.703208 0.427479 Al\n0.703208 0.703208 0.166106 Al\n0.427479 0.166106 0.703208 Al\n0.427479 0.703208 0.703208 Al\n0.166106 0.427479 0.703208 Al\n0.166106 0.703208 0.703208 Al\n0.703208 0.427479 0.166106 Al\n0.703208 0.166106 0.427479 Al\n0.703208 0.427479 0.703208 Al\n0.166106 0.703208 0.427479 Al\n0.427479 0.703208 0.166106 Al\n0.703208 0.166106 0.703208 Al\n0.500000 0.500000 0.500000 Ga\n0.135446 0.135446 0.135446 S\n0.135446 0.135446 0.593663 S\n0.135446 0.593663 0.135446 S\n0.593663 0.135446 0.135446 S\n0.189094 0.189094 0.189094 O\n0.189094 0.189094 0.432718 O\n0.189094 0.432718 0.189094 O\n0.432718 0.189094 0.189094 O\n0.818567 0.818567 0.280488 O\n0.818567 0.818567 0.082378 O\n0.280488 0.082378 0.818567 O\n0.280488 0.818567 0.818567 O\n0.082378 0.280488 0.818567 O\n0.082378 0.818567 0.818567 O\n0.818567 0.280488 0.082378 O\n0.818567 0.082378 0.280488 O\n0.818567 0.280488 0.818567 O\n0.082378 0.818567 0.280488 O\n0.280488 0.818567 0.082378 O\n0.818567 0.082378 0.818567 O\n0.042524 0.042524 0.262894 O\n0.042524 0.042524 0.652058 O\n0.262894 0.652058 0.042524 O\n0.262894 0.042524 0.042524 O\n0.652058 0.262894 0.042524 O\n0.652058 0.042524 0.042524 O\n0.042524 0.262894 0.652058 O\n0.042524 0.652058 0.262894 O\n0.042524 0.262894 0.042524 O\n0.652058 0.042524 0.262894 O\n0.262894 0.042524 0.652058 O\n0.042524 0.652058 0.042524 O\n0.577287 0.577287 0.577287 O\n0.577287 0.577287 0.268138 O\n0.577287 0.268138 0.577287 O\n0.268138 0.577287 0.577287 O\n0.523412 0.976588 0.976588 O\n0.976588 0.523412 0.523412 O\n0.976588 0.523412 0.976588 O\n0.523412 0.976588 0.523412 O\n0.976588 0.976588 0.523412 O\n0.523412 0.523412 0.976588 O\n0.391280 0.391280 0.391280 O\n0.391280 0.391280 0.826161 O\n0.391280 0.826161 0.391280 O\n0.826161 0.391280 0.391280 O\n0.311374 0.311374 0.803192 O\n0.311374 0.311374 0.574059 O\n0.803192 0.574059 0.311374 O\n0.803192 0.311374 0.311374 O\n0.574059 0.803192 0.311374 O\n0.574059 0.311374 0.311374 O\n0.311374 0.803192 0.574059 O\n0.311374 0.574059 0.803192 O\n0.311374 0.803192 0.311374 O\n0.574059 0.311374 0.803192 O\n0.803192 0.311374 0.574059 O\n0.311374 0.574059 0.311374 O\n0.575088 0.575088 0.815957 O\n0.575088 0.575088 0.033867 O\n0.815957 0.033867 0.575088 O\n0.815957 0.575088 0.575088 O\n0.033867 0.815957 0.575088 O\n0.033867 0.575088 0.575088 O\n0.575088 0.815957 0.033867 O\n0.575088 0.033867 0.815957 O\n0.575088 0.815957 0.575088 O\n0.033867 0.575088 0.815957 O\n0.815957 0.575088 0.033867 O\n0.575088 0.033867 0.575088 O\n",
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"formula_full": "Al12 Ga1 S4 O66",
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"energy": -444.98209858,
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{
"id": "mp-1212808",
"created_at": "2022-09-04T14:39:13.815218Z",
"structure_string": "Dy8 Rh2\n1.0\n0.000000 5.366334 5.366334\n5.366334 0.000000 5.366334\n5.366334 5.366334 0.000000\nDy Rh\n8 2\ndirect\n0.889299 0.889299 0.889299 Dy\n0.889299 0.889299 0.332104 Dy\n0.889299 0.332104 0.889299 Dy\n0.360701 0.360701 0.917896 Dy\n0.360701 0.360701 0.360701 Dy\n0.332104 0.889299 0.889299 Dy\n0.360701 0.917896 0.360701 Dy\n0.917896 0.360701 0.360701 Dy\n0.500000 0.500000 0.500000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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{
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"structure_string": "Li4 Mn4 Si4 O14\n1.0\n2.544907 -4.809577 0.000000\n2.544907 4.809577 0.000000\n0.000000 0.000000 13.451367\nLi Mn Si O\n4 4 4 14\ndirect\n0.016405 0.016405 0.000000 Li\n0.016405 0.016405 0.500000 Li\n0.006798 0.983861 0.250000 Li\n0.983861 0.006798 0.750000 Li\n0.343072 0.783084 0.587946 Mn\n0.343072 0.783084 0.912054 Mn\n0.783084 0.343072 0.412054 Mn\n0.783084 0.343072 0.087946 Mn\n0.441333 0.668393 0.137851 Si\n0.441333 0.668393 0.362149 Si\n0.668393 0.441333 0.637851 Si\n0.668393 0.441333 0.862149 Si\n0.146983 0.329894 0.122769 O\n0.146983 0.329894 0.377231 O\n0.434836 0.803363 0.250000 O\n0.685320 0.753200 0.866936 O\n0.685320 0.753200 0.633064 O\n0.444335 0.904861 0.060671 O\n0.444335 0.904861 0.439329 O\n0.329894 0.146983 0.877231 O\n0.329894 0.146983 0.622769 O\n0.803363 0.434836 0.750000 O\n0.753200 0.685320 0.366936 O\n0.753200 0.685320 0.133064 O\n0.904861 0.444335 0.560671 O\n0.904861 0.444335 0.939329 O\n",
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{
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{
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"structure_string": "Mg2 Ni3 O8\n1.0\n2.833441 5.026762 0.000000\n-2.833441 5.026762 0.000000\n0.000000 1.602382 4.509928\nMg Ni O\n2 3 8\ndirect\n0.719802 0.719802 0.350628 Mg\n0.280198 0.280198 0.649372 Mg\n0.000000 0.000000 0.500000 Ni\n0.745167 0.254833 0.000000 Ni\n0.254833 0.745167 0.000000 Ni\n0.390252 0.390252 0.945581 O\n0.609748 0.609748 0.054419 O\n0.896897 0.896897 0.909443 O\n0.103103 0.103103 0.090557 O\n0.337741 0.887851 0.602784 O\n0.887851 0.337741 0.602784 O\n0.112149 0.662259 0.397216 O\n0.662259 0.112149 0.397216 O\n",
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{
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"structure_string": "Tb4 V2 Fe2 O12\n1.0\n5.671891 0.000000 0.000000\n0.000000 5.360709 0.000000\n0.000000 5.368120 7.731443\nTb V Fe O\n4 2 2 12\ndirect\n0.569575 0.729891 0.750334 Tb\n0.069575 0.270109 0.749666 Tb\n0.430425 0.270109 0.249666 Tb\n0.930425 0.729891 0.250334 Tb\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.959692 0.862562 0.751212 O\n0.459692 0.137438 0.748788 O\n0.040308 0.137438 0.248788 O\n0.540308 0.862562 0.251212 O\n0.803551 0.247883 0.942894 O\n0.303551 0.752117 0.557106 O\n0.197367 0.370052 0.442002 O\n0.697367 0.629948 0.057998 O\n0.196449 0.752117 0.057106 O\n0.696449 0.247883 0.442894 O\n0.802633 0.629948 0.557998 O\n0.302633 0.370052 0.942002 O\n",
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"elements": [
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],
"chemical_system": "Fe-O-Tb-V",
"density": 7.355303853870495,
"density_atomic": 0.08507840284585146,
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"volume_molar": 7.078342515328082,
"formula_full": "Tb4 V2 Fe2 O12",
"formula_reduced": "Tb2VFeO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "mp-1299461",
"created_at": "2022-09-04T14:39:13.820471Z",
"structure_string": "Li6 Mn6 Co2 O16\n1.0\n-0.057286 -3.148758 4.907730\n1.712989 -5.766608 -0.003013\n8.754583 5.703445 -0.155137\nLi Mn Co O\n6 6 2 16\ndirect\n0.760994 0.242494 0.243346 Li\n0.239006 0.757519 0.756586 Li\n0.244858 0.246940 0.252715 Li\n0.755151 0.752984 0.747276 Li\n0.253296 0.756944 0.247701 Li\n0.746722 0.243096 0.752289 Li\n0.000133 0.500000 0.499994 Mn\n0.999903 0.999790 0.500024 Mn\n0.999879 0.500261 0.999948 Mn\n0.500054 0.999957 0.999940 Mn\n0.499795 0.500377 0.000041 Mn\n0.499829 0.999918 0.500057 Mn\n0.999975 0.000136 0.999990 Co\n0.500085 0.499798 0.499952 Co\n0.363994 0.400531 0.114276 O\n0.851358 0.886241 0.622529 O\n0.148932 0.113301 0.377522 O\n0.635577 0.599764 0.885653 O\n0.866246 0.344577 0.109753 O\n0.372788 0.876084 0.606279 O\n0.374603 0.857013 0.102426 O\n0.866570 0.369090 0.603941 O\n0.873958 0.874413 0.102018 O\n0.373087 0.354204 0.604776 O\n0.627285 0.645458 0.395304 O\n0.126255 0.125709 0.897960 O\n0.133548 0.630640 0.395999 O\n0.625405 0.143388 0.897641 O\n0.627130 0.123729 0.393870 O\n0.133583 0.655645 0.890198 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.195648968462428,
"density_atomic": 0.10172756189908874,
"volume": 294.9053279165313,
"volume_molar": 5.919871318624362,
"formula_full": "Li6 Mn6 Co2 O16",
"formula_reduced": "Li3Mn3CoO8",
"formula_anonymous": "AB3C3D8",
"energy": -218.20240375,
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"updated_at": "2021-11-28T01:34:38.135000Z",
"spacegroup": 2
},
{
"id": "mp-1034380",
"created_at": "2022-09-04T14:39:13.731648Z",
"structure_string": "Na1 Hf1 Mg14 O15\n1.0\n8.648359 0.000000 0.000000\n0.000000 8.701867 0.000000\n0.000000 0.000000 4.324696\nNa Hf Mg O\n1 1 14 15\ndirect\n0.002742 -0.000000 -0.000000 Na\n0.999327 0.500000 -0.000000 Hf\n0.498934 -0.000000 -0.000000 Mg\n0.501126 0.500000 -0.000000 Mg\n0.000540 0.234672 0.500000 Mg\n0.000540 0.765328 0.500000 Mg\n0.500233 0.247414 0.500000 Mg\n0.500233 0.752586 0.500000 Mg\n0.249904 -0.000000 0.500000 Mg\n0.257615 0.500000 0.500000 Mg\n0.751987 -0.000000 0.500000 Mg\n0.742567 0.500000 0.500000 Mg\n0.257029 0.246119 -0.000000 Mg\n0.257029 0.753881 0.000000 Mg\n0.744721 0.241274 0.000000 Mg\n0.744721 0.758726 0.000000 Mg\n0.254751 0.500000 -0.000000 O\n0.735845 -0.000000 -0.000000 O\n0.745678 0.500000 -0.000000 O\n0.248716 0.254063 0.500000 O\n0.248716 0.745937 0.500000 O\n0.751934 0.250848 0.500000 O\n0.751934 0.749151 0.500000 O\n0.000577 -0.000000 0.500000 O\n0.999597 0.500000 0.500000 O\n0.501590 -0.000000 0.500000 O\n0.500328 0.500000 0.500000 O\n0.999173 0.263420 -0.000000 O\n0.999173 0.736580 -0.000000 O\n0.501371 0.254426 -0.000000 O\n0.501371 0.745574 -0.000000 O\n",
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"elements": [
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"Mg",
"O"
],
"chemical_system": "Hf-Mg-Na-O",
"density": 3.988504848039351,
"density_atomic": 0.09524889779830807,
"volume": 325.4630837371292,
"volume_molar": 6.3225306530601895,
"formula_full": "Na1 Hf1 Mg14 O15",
"formula_reduced": "NaHfMg14O15",
"formula_anonymous": "ABC14D15",
"energy": -195.21987488,
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"total_magnetization": 3.06e-05,
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"updated_at": "2021-11-28T01:34:41.773000Z",
"spacegroup": 25
}
]
}