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{
"id": "mp-1190471",
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"structure_string": "Ba2 Sn12 Ru6\n1.0\n4.117378 -13.260424 0.000000\n4.117378 13.260424 0.000000\n0.000000 0.000000 4.478935\nBa Sn Ru\n2 12 6\ndirect\n0.411697 0.588303 0.250000 Ba\n0.588303 0.411697 0.750000 Ba\n0.865053 0.134947 0.250000 Sn\n0.134947 0.865053 0.750000 Sn\n0.239311 0.147455 0.250000 Sn\n0.147455 0.239311 0.750000 Sn\n0.760689 0.852545 0.750000 Sn\n0.852545 0.760689 0.250000 Sn\n0.249787 0.750213 0.250000 Sn\n0.750213 0.249787 0.750000 Sn\n0.486314 0.132927 0.250000 Sn\n0.132927 0.486314 0.750000 Sn\n0.513686 0.867073 0.750000 Sn\n0.867073 0.513686 0.250000 Sn\n0.596309 0.026609 0.250000 Ru\n0.026609 0.596309 0.750000 Ru\n0.403691 0.973391 0.750000 Ru\n0.973391 0.403691 0.250000 Ru\n0.961980 0.038020 0.250000 Ru\n0.038020 0.961980 0.750000 Ru\n",
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{
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{
"id": "mp-1196117",
"created_at": "2022-09-04T14:48:18.740514Z",
"structure_string": "Sn12 Ir8 S12\n1.0\n8.921064 0.000000 0.000000\n0.000000 8.921064 0.000000\n0.000000 0.000000 8.921064\nSn Ir S\n12 8 12\ndirect\n0.674554 0.000000 0.161072 Sn\n0.325446 0.000000 0.838928 Sn\n0.325446 0.000000 0.161072 Sn\n0.674554 0.000000 0.838928 Sn\n0.161072 0.674554 0.000000 Sn\n0.838928 0.325446 0.000000 Sn\n0.161072 0.325446 0.000000 Sn\n0.838928 0.674554 0.000000 Sn\n0.000000 0.161072 0.674554 Sn\n0.000000 0.838928 0.325446 Sn\n0.000000 0.161072 0.325446 Sn\n0.000000 0.838928 0.674554 Sn\n0.722586 0.277414 0.277414 Ir\n0.277414 0.277414 0.722586 Ir\n0.277414 0.722586 0.277414 Ir\n0.722586 0.722586 0.722586 Ir\n0.277414 0.722586 0.722586 Ir\n0.722586 0.722586 0.277414 Ir\n0.722586 0.277414 0.722586 Ir\n0.277414 0.277414 0.277414 Ir\n0.182003 0.500000 0.628072 S\n0.817997 0.500000 0.371928 S\n0.817997 0.500000 0.628072 S\n0.182003 0.500000 0.371928 S\n0.628072 0.182003 0.500000 S\n0.371928 0.817997 0.500000 S\n0.628072 0.817997 0.500000 S\n0.371928 0.182003 0.500000 S\n0.500000 0.628072 0.182003 S\n0.500000 0.371928 0.817997 S\n0.500000 0.628072 0.817997 S\n0.500000 0.371928 0.182003 S\n",
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{
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"created_at": "2022-09-04T14:40:13.419599Z",
"structure_string": "Gd1 F3\n1.0\n0.000000 2.832415 2.832415\n2.832415 0.000000 2.832415\n2.832415 2.832415 0.000000\nGd F\n1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.250000 0.250000 0.250000 F\n0.750000 0.750000 0.750000 F\n0.500000 0.500000 0.500000 F\n",
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"updated_at": "2021-11-28T01:34:55.213000Z",
"spacegroup": 225
},
{
"id": "mp-1045708",
"created_at": "2022-09-04T14:41:17.387305Z",
"structure_string": "Zn2 W4 O12\n1.0\n5.347412 0.000000 0.000000\n0.000000 5.472090 0.000000\n0.000000 0.000000 7.670839\nZn W O\n2 4 12\ndirect\n0.501870 0.235089 0.500000 Zn\n0.001870 0.764911 0.000000 Zn\n0.502102 0.747598 0.749148 W\n0.002102 0.252402 0.750852 W\n0.002102 0.252402 0.249148 W\n0.502102 0.747598 0.250852 W\n0.678093 0.060287 0.305719 O\n0.178093 0.939713 0.194281 O\n0.799194 0.539436 0.700807 O\n0.299194 0.460564 0.799193 O\n0.299194 0.460564 0.200807 O\n0.799194 0.539436 0.299193 O\n0.178093 0.939713 0.805719 O\n0.678093 0.060287 0.694281 O\n0.135400 0.226159 0.500000 O\n0.635400 0.773841 0.000000 O\n0.406972 0.726187 0.500000 O\n0.906972 0.273813 0.000000 O\n",
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{
"id": "mp-1192456",
"created_at": "2022-09-04T14:46:06.596449Z",
"structure_string": "Nd2 Fe15 Co2 H3\n1.0\n4.802256 -4.312188 0.000000\n4.802256 4.312188 0.000000\n0.930125 0.000000 6.386822\nNd Fe Co H\n2 15 2 3\ndirect\n0.656561 0.656561 0.656561 Nd\n0.343439 0.343439 0.343439 Nd\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.717375 0.282625 0.000000 Fe\n0.000000 0.717375 0.282625 Fe\n0.282625 0.000000 0.717375 Fe\n0.000000 0.282625 0.717375 Fe\n0.717375 0.000000 0.282625 Fe\n0.282625 0.717375 0.000000 Fe\n0.339794 0.339794 0.849809 Fe\n0.849809 0.339794 0.339794 Fe\n0.339794 0.849809 0.339794 Fe\n0.660206 0.660206 0.150191 Fe\n0.150191 0.660206 0.660206 Fe\n0.660206 0.150191 0.660206 Fe\n0.906304 0.906304 0.906304 Co\n0.093696 0.093696 0.093696 Co\n0.500000 0.500000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 H\n",
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{
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"structure_string": "Yb2 Al14 Au6\n1.0\n7.517828 -4.040694 0.000000\n7.517828 4.040694 0.000000\n5.346030 0.000000 6.653189\nYb Al Au\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.430474 0.647854 0.834250 Al\n0.834250 0.430474 0.647854 Al\n0.647854 0.834250 0.430474 Al\n0.069526 0.665750 0.852146 Al\n0.852146 0.069526 0.665750 Al\n0.665750 0.852146 0.069526 Al\n0.569526 0.352146 0.165750 Al\n0.165750 0.569526 0.352146 Al\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.334250 0.147854 0.930474 Al\n0.147854 0.930474 0.334250 Al\n0.930474 0.334250 0.147854 Al\n0.352146 0.165750 0.569526 Al\n0.750000 0.074877 0.425123 Au\n0.425123 0.750000 0.074877 Au\n0.074877 0.425123 0.750000 Au\n0.250000 0.925123 0.574877 Au\n0.574877 0.250000 0.925123 Au\n0.925123 0.574877 0.250000 Au\n",
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{
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{
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{
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],
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"formula_reduced": "Tl2O3",
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},
{
"id": "mp-1219344",
"created_at": "2022-09-04T14:39:23.856459Z",
"structure_string": "Sm4 Fe34 C3\n1.0\n4.339309 2.504750 4.133676\n-4.327930 2.488585 4.131536\n-0.016538 -10.015347 8.282524\nSm Fe C\n4 34 3\ndirect\n0.665841 0.650495 0.326354 Sm\n0.662259 0.661919 0.823884 Sm\n0.334159 0.349505 0.173646 Sm\n0.337741 0.338081 0.676116 Sm\n0.340812 0.344246 0.428612 Fe\n0.342638 0.342042 0.925803 Fe\n0.341478 0.854752 0.171360 Fe\n0.341760 0.849916 0.671822 Fe\n0.853135 0.342296 0.171000 Fe\n0.849108 0.342142 0.672036 Fe\n0.659188 0.655754 0.071388 Fe\n0.657362 0.657958 0.574197 Fe\n0.658522 0.145248 0.328640 Fe\n0.658240 0.150084 0.828178 Fe\n0.146865 0.657704 0.329000 Fe\n0.150892 0.657858 0.827964 Fe\n0.903113 0.904096 0.452459 Fe\n0.905854 0.905341 0.950631 Fe\n0.096887 0.095904 0.047541 Fe\n0.094146 0.094659 0.549369 Fe\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.750000 Fe\n0.000988 0.500544 0.999300 Fe\n0.999012 0.499456 0.500700 Fe\n0.501168 0.998263 0.998772 Fe\n0.498832 0.001737 0.501228 Fe\n0.285233 0.716435 0.999341 Fe\n0.285251 0.715756 0.500293 Fe\n0.713790 0.000644 0.141960 Fe\n0.712587 0.000516 0.644204 Fe\n0.001716 0.285042 0.357790 Fe\n0.998547 0.287603 0.856238 Fe\n0.286210 0.999356 0.358040 Fe\n0.287413 0.999484 0.855796 Fe\n0.998284 0.714958 0.142210 Fe\n0.001453 0.712397 0.643762 Fe\n0.714767 0.283565 0.500659 Fe\n0.714749 0.284244 0.999707 Fe\n0.499185 0.499740 0.998570 C\n0.500815 0.500260 0.501430 C\n0.500000 0.000000 0.250000 C\n",
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"formula_full": "Sm4 Fe34 C3",
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"updated_at": "2021-11-28T01:34:23.640000Z",
"spacegroup": 2
},
{
"id": "mp-972640",
"created_at": "2022-09-04T14:44:12.000683Z",
"structure_string": "Sm1 Dy1 Zn2\n1.0\n0.000000 3.610174 3.610174\n3.610174 0.000000 3.610174\n3.610174 3.610174 0.000000\nSm Dy Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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"elements": [
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],
"chemical_system": "Dy-Sm-Zn",
"density": 7.828933315198516,
"density_atomic": 0.04250554541002429,
"volume": 94.10536816818872,
"volume_molar": 14.167894334511397,
"formula_full": "Sm1 Dy1 Zn2",
"formula_reduced": "SmDyZn2",
"formula_anonymous": "ABC2",
"energy": -13.18279752,
"energy_per_atom": -3.29569938,
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"updated_at": "2021-11-28T01:36:28.044000Z",
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}
]
}