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{
"id": "jvasp-37913",
"created_at": "2022-09-04T14:38:00.961434Z",
"updated_at": "2022-09-04T14:38:00.961460Z",
"structure_string": "Dy1 Al8 Cu4\n1.0\n-0.000000 0.000000 -5.169871\n-4.412636 -4.412636 2.584936\n-4.412636 4.412636 -2.584936\nDy Al Cu\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.281245 0.781246 0.218755 Al\n0.500000 0.218756 0.218756 Al\n-0.000000 0.347153 0.347153 Al\n0.652847 0.652847 0.347153 Al\n0.347153 0.347153 0.652847 Al\n-0.000000 0.652847 0.652847 Al\n0.500000 0.781246 0.781246 Al\n0.718755 0.218755 0.781246 Al\n0.000001 0.500000 0.000000 Cu\n0.499999 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.499999 0.000000 0.500000 Cu\n",
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{
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"structure_string": "Li1 Y1 Mo3 O8\n1.0\n2.908808 -5.038204 0.000000\n2.908808 5.038204 -0.000000\n0.000000 0.000000 5.181177\nLi Y Mo O\n1 1 3 8\ndirect\n0.666667 0.333333 0.304077 Li\n0.333333 0.666667 0.270957 Y\n0.853253 0.146747 0.746045 Mo\n0.293495 0.146747 0.746045 Mo\n0.853254 0.706506 0.746045 Mo\n0.666667 0.333333 0.944565 O\n0.672448 0.836224 0.977112 O\n0.163777 0.836224 0.977112 O\n0.163776 0.327552 0.977112 O\n0.000000 0.000000 0.469338 O\n0.977688 0.488845 0.529865 O\n0.511156 0.488845 0.529865 O\n0.511156 0.022313 0.529865 O\n",
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"formula_full": "Li1 Y1 Mo3 O8",
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"formula_anonymous": "ABC3D8",
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{
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"created_at": "2022-09-04T14:37:53.702783Z",
"updated_at": "2022-09-04T14:37:53.702809Z",
"structure_string": "Cu3 Se2 Cl2 O6\n1.0\n5.319048 0.075549 1.535571\n1.616304 5.068091 1.535571\n-0.021577 -0.016002 7.616257\nCu Se Cl O\n3 2 2 6\ndirect\n0.593942 0.593942 0.156312 Cu\n0.000000 0.000000 0.000000 Cu\n0.406057 0.406058 0.843689 Cu\n0.166018 0.166019 0.265122 Se\n0.833981 0.833982 0.734879 Se\n0.294526 0.294527 0.623945 Cl\n0.705473 0.705473 0.376055 Cl\n0.725948 0.107304 0.852557 O\n0.274051 0.892696 0.147444 O\n0.354871 0.354871 0.131963 O\n0.645128 0.645129 0.868037 O\n0.892696 0.274052 0.147443 O\n0.107303 0.725948 0.852557 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Cl-Cu-O-Se",
"density": 4.182651932857679,
"density_atomic": 0.06352587765810433,
"volume": 204.64101369784888,
"volume_molar": 9.479822998134878,
"formula_full": "Cu3 Se2 Cl2 O6",
"formula_reduced": "Cu3Se2(ClO3)2",
"formula_anonymous": "A2B2C3D6",
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{
"id": "jvasp-22087",
"created_at": "2022-09-04T14:37:42.223421Z",
"updated_at": "2022-09-04T14:37:42.223447Z",
"structure_string": "Ba1 Cu8 P4\n1.0\n3.762620 0.000000 1.012333\n1.881310 7.256191 0.506167\n-0.003928 0.000001 7.513177\nBa Cu P\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.660961 0.109482 0.568595 Cu\n0.770443 0.568595 0.890518 Cu\n0.635148 0.379054 0.350649 Cu\n0.364852 0.620946 0.649352 Cu\n0.985798 0.649351 0.379054 Cu\n0.229556 0.431405 0.109482 Cu\n0.014202 0.350649 0.620946 Cu\n0.339039 0.890517 0.431405 Cu\n0.765607 0.809137 0.659649 P\n0.234393 0.190863 0.340351 P\n0.425255 0.340351 0.809138 P\n0.574744 0.659649 0.190863 P\n",
"nsites": 13,
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"elements": [
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"density": 6.229092349946234,
"density_atomic": 0.06336647980769183,
"volume": 205.15578645765288,
"volume_molar": 9.503669413665287,
"formula_full": "Ba1 Cu8 P4",
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"formula_anonymous": "AB4C8",
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"spacegroup": 87
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{
"id": "jvasp-46718",
"created_at": "2022-09-04T14:38:00.652506Z",
"updated_at": "2022-09-04T14:38:00.652533Z",
"structure_string": "Li1 Fe2 P2 O8\n1.0\n2.397278 1.979262 -4.054612\n-2.397278 4.511628 -0.050636\n4.787206 2.525916 3.993778\nLi Fe P O\n1 2 2 8\ndirect\n0.501618 0.501618 -0.000000 Li\n0.991195 0.991194 -0.000000 Fe\n0.510356 0.510356 0.500000 Fe\n0.485063 0.013401 0.252222 P\n0.013401 0.485063 0.747779 P\n0.561130 0.706672 0.254610 O\n0.136498 0.574697 0.554997 O\n0.626606 0.121375 0.067880 O\n0.185804 0.085589 0.223899 O\n0.085589 0.185804 0.776102 O\n0.121376 0.626606 0.932121 O\n0.574696 0.136498 0.445004 O\n0.706672 0.561129 0.745390 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Fe-Li-O-P",
"density": 2.9432004986718643,
"density_atomic": 0.0746715491635254,
"volume": 174.09575863400022,
"volume_molar": 8.064839724714883,
"formula_full": "Li1 Fe2 P2 O8",
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"formula_anonymous": "AB2C2D8",
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{
"id": "jvasp-35118",
"created_at": "2022-09-04T14:37:42.203686Z",
"updated_at": "2022-09-04T14:37:42.203721Z",
"structure_string": "Ba1 Al2 Si2 O8\n1.0\n2.670723 -4.625827 0.000000\n2.670723 4.625827 -0.000000\n0.000000 -0.000000 7.867780\nBa Al Si O\n1 2 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333332 0.666667 0.705853 Al\n0.666667 0.333332 0.294147 Al\n0.333332 0.666667 0.283514 Si\n0.666667 0.333332 0.716486 Si\n0.333332 0.666667 0.487280 O\n0.666667 0.333332 0.512720 O\n0.575138 0.563948 0.793526 O\n0.988809 0.424861 0.793526 O\n0.436052 0.011190 0.793526 O\n0.424861 0.436051 0.206474 O\n0.011190 0.575138 0.206474 O\n0.563947 0.988809 0.206474 O\n",
"nsites": 13,
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"elements": [
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"Si",
"O"
],
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"density": 3.2070669821118485,
"density_atomic": 0.0668717849834642,
"volume": 194.4018692369972,
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"formula_full": "Ba1 Al2 Si2 O8",
"formula_reduced": "BaAl2(SiO4)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.4640059053846155,
"spacegroup": 147
},
{
"id": "jvasp-39056",
"created_at": "2022-09-04T14:37:53.660975Z",
"updated_at": "2022-09-04T14:37:53.661002Z",
"structure_string": "Sm1 Mn4 Al8\n1.0\n-4.418329 4.418329 2.480966\n4.418329 -4.418329 2.480966\n4.418329 4.418329 -2.480966\nSm Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500001 0.500001 0.500000 Mn\n1.000000 1.000000 0.500000 Mn\n0.500001 0.000001 0.000000 Mn\n0.000001 0.500001 0.000000 Mn\n0.500000 0.279593 0.779592 Al\n0.500001 0.720408 0.220407 Al\n0.720408 0.500001 0.220407 Al\n0.279593 0.500000 0.779592 Al\n-0.000000 0.658048 0.658048 Al\n-0.000000 0.341952 0.341952 Al\n0.341952 -0.000000 0.341952 Al\n0.658048 -0.000000 0.658048 Al\n",
"nsites": 13,
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"elements": [
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],
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"density": 5.022540969098095,
"density_atomic": 0.06710369665834344,
"volume": 193.73001261300297,
"volume_molar": 8.974380041477534,
"formula_full": "Sm1 Mn4 Al8",
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"formula_anonymous": "AB4C8",
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"spacegroup": 139
},
{
"id": "jvasp-20930",
"created_at": "2022-09-04T14:37:59.176119Z",
"updated_at": "2022-09-04T14:37:59.176137Z",
"structure_string": "Ba3 P2 O8\n1.0\n5.259608 -0.001801 5.712720\n2.228122 4.764342 5.712720\n-0.002832 -0.001801 7.765220\nBa P O\n3 2 8\ndirect\n0.208328 0.208328 0.208328 Ba\n0.791672 0.791672 0.791672 Ba\n0.000000 0.000000 0.000000 Ba\n0.407725 0.407725 0.407724 P\n0.592276 0.592275 0.592275 P\n0.282764 0.282764 0.733266 O\n0.282764 0.733266 0.282764 O\n0.733266 0.282764 0.282763 O\n0.266734 0.717236 0.717236 O\n0.717236 0.717236 0.266734 O\n0.665442 0.665442 0.665442 O\n0.334558 0.334558 0.334558 O\n0.717236 0.266734 0.717236 O\n",
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"elements": [
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"density": 5.132977264186866,
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"volume": 194.72477811056373,
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"formula_full": "Ba3 P2 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 166
},
{
"id": "jvasp-21635",
"created_at": "2022-09-04T14:38:00.741224Z",
"updated_at": "2022-09-04T14:38:00.741246Z",
"structure_string": "Y1 Mn4 Al8\n1.0\n4.589385 0.000000 1.864333\n2.294693 6.218374 0.932166\n-0.045648 -0.000000 6.693328\nY Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.500000 Mn\n-0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 -0.000000 Mn\n-0.000000 0.000000 0.500000 Mn\n0.340795 0.659205 0.659206 Al\n-0.000000 0.340795 0.659206 Al\n-0.000000 0.659205 0.340796 Al\n0.659206 0.340795 0.340795 Al\n0.281091 0.218909 0.218910 Al\n0.500000 0.781090 0.218910 Al\n0.500000 0.218909 0.781091 Al\n0.718910 0.781090 0.781091 Al\n",
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"volume": 191.54682659258728,
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"formula_full": "Y1 Mn4 Al8",
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"formula_anonymous": "AB4C8",
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"spacegroup": 139
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{
"id": "jvasp-11736",
"created_at": "2022-09-04T14:37:37.268844Z",
"updated_at": "2022-09-04T14:37:37.268872Z",
"structure_string": "Ba1 Ni4 O8\n1.0\n5.230541 -0.007301 4.797216\n2.105027 4.788264 4.797216\n-0.011202 -0.007301 7.097303\nBa Ni O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000001 Ni\n0.000001 0.500000 0.500000 Ni\n0.779798 0.284924 0.779798 O\n0.220202 0.220202 0.715076 O\n0.220202 0.715076 0.220202 O\n0.715076 0.220202 0.220202 O\n0.281430 0.281429 0.281430 O\n0.718571 0.718570 0.718571 O\n0.779799 0.779798 0.284925 O\n0.284925 0.779798 0.779798 O\n",
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"volume": 178.22970496321383,
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"formula_full": "Ba1 Ni4 O8",
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{
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"created_at": "2022-09-04T14:36:43.150419Z",
"updated_at": "2022-09-04T14:36:43.150439Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.657038 -0.078462 -0.106265\n-1.124614 4.400027 -0.270047\n0.061925 -0.053981 7.531503\nCd H C O\n1 4 4 4\ndirect\n0.362299 0.764708 0.266674 Cd\n0.588179 0.975275 0.668755 H\n0.046379 0.997546 0.747351 H\n0.678120 0.531869 0.785988 H\n0.136319 0.554133 0.864587 H\n0.031151 0.245251 0.522165 C\n0.868290 0.137405 0.696759 C\n0.856203 0.392004 0.836585 C\n0.693337 0.284179 0.011181 C\n0.960856 0.050487 0.384873 O\n0.239739 0.515452 0.518679 O\n0.484662 0.014008 0.014669 O\n0.763711 0.478940 0.148476 O\n",
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],
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"density_atomic": 0.10788754141350947,
"volume": 120.49584066591923,
"volume_molar": 5.5818685652669044,
"formula_full": "Cd1 H4 C4 O4",
"formula_reduced": "CdH4(CO)4",
"formula_anonymous": "AB4C4D4",
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"spacegroup": 2
},
{
"id": "jvasp-56825",
"created_at": "2022-09-04T14:36:50.376393Z",
"updated_at": "2022-09-04T14:36:50.376415Z",
"structure_string": "Rb2 Hg2 Pd1 Br8\n1.0\n6.684631 0.022477 1.935016\n2.861186 6.041390 1.935016\n-0.066775 -0.042418 10.236648\nRb Hg Pd Br\n2 2 1 8\ndirect\n0.399050 0.399050 0.828077 Rb\n0.600950 0.600950 0.171924 Rb\n0.133010 0.133010 0.602040 Hg\n0.866990 0.866990 0.397961 Hg\n0.000000 0.000000 0.000000 Pd\n0.353263 0.353263 0.497171 Br\n0.894303 0.379084 0.866517 Br\n0.088242 0.088242 0.303692 Br\n0.911759 0.911759 0.696309 Br\n0.646737 0.646737 0.502830 Br\n0.105696 0.620916 0.133484 Br\n0.620916 0.105696 0.133484 Br\n0.379084 0.894304 0.866517 Br\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Br-Hg-Pd-Rb",
"density": 5.287629048457458,
"density_atomic": 0.03141350595941488,
"volume": 413.83473773336635,
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"formula_full": "Rb2 Hg2 Pd1 Br8",
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"spacegroup": 12
}
]
}