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{
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{
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"formula_full": "Ba4 Y2 Ni6 O14",
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"spacegroup": 69
},
{
"id": "mp-1048131",
"created_at": "2022-09-04T14:45:17.210676Z",
"structure_string": "Ba2 Y1 Ni3 O8\n1.0\n3.943408 0.000000 0.000000\n0.000000 3.943408 0.000000\n0.000000 0.000000 11.558254\nBa Y Ni O\n2 1 3 8\ndirect\n0.500000 0.500000 0.171780 Ba\n0.500000 0.500000 0.828220 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.343074 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.656926 Ni\n0.000000 0.500000 0.378310 O\n0.500000 0.000000 0.378310 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.171586 O\n0.000000 0.500000 0.621690 O\n0.500000 0.000000 0.621690 O\n0.000000 0.000000 0.828414 O\n0.000000 0.500000 0.000000 O\n",
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"formula_full": "Ba2 Y1 Ni3 O8",
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"energy": -96.28289509,
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"spacegroup": 123
},
{
"id": "mp-504723",
"created_at": "2022-09-04T14:42:11.398441Z",
"structure_string": "Ba4 Ni2 W2 O12\n1.0\n5.025503 0.000031 2.901477\n-3.350318 4.738103 0.000026\n-1.675220 -4.738095 8.704467\nBa Ni W O\n4 2 2 12\ndirect\n0.625000 0.375000 0.125000 Ba\n0.125000 0.875000 0.625000 Ba\n0.875000 0.125000 0.375000 Ba\n0.375000 0.625000 0.875000 Ba\n0.750000 0.250000 0.749999 Ni\n0.250000 0.750000 0.250001 Ni\n0.500000 0.500000 0.500000 W\n0.000000 0.000000 0.999999 W\n0.380333 0.140996 0.380331 O\n0.880334 0.641000 0.880333 O\n0.119667 0.880333 0.119667 O\n0.619667 0.380333 0.619668 O\n0.380332 0.619667 0.380332 O\n0.880334 0.119666 0.880333 O\n0.859004 0.619668 0.380331 O\n0.359000 0.119667 0.880333 O\n0.119667 0.359001 0.119667 O\n0.619667 0.859003 0.619668 O\n0.640999 0.880333 0.119668 O\n0.140997 0.380333 0.619668 O\n",
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"elements": [
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"formula_full": "Ba4 Ni2 W2 O12",
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"spacegroup": 225
},
{
"id": "mp-18723",
"created_at": "2022-09-04T14:48:01.678482Z",
"structure_string": "Ba1 V2 Ni2 O8\n1.0\n-2.680698 4.324248 -0.000038\n-2.147397 -4.324274 1.604587\n2.208850 4.362361 6.646340\nBa V Ni O\n1 2 2 8\ndirect\n0.000001 0.999999 0.999998 Ba\n0.574175 0.425824 0.277474 V\n0.425819 0.574178 0.722529 V\n0.169430 0.830572 0.491723 Ni\n0.830568 0.169433 0.508282 Ni\n0.647542 0.352458 0.057382 O\n0.352462 0.647538 0.942611 O\n0.563305 0.122146 0.344564 O\n0.214271 0.436695 0.344565 O\n0.877853 0.785722 0.344567 O\n0.436696 0.877842 0.655436 O\n0.785715 0.563304 0.655436 O\n0.122163 0.214290 0.655432 O\n",
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"formula_full": "Ba1 V2 Ni2 O8",
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{
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"created_at": "2022-09-04T14:40:28.502706Z",
"structure_string": "Ba2 U1 Ni1 O6\n1.0\n0.000000 4.218773 4.218773\n4.218773 0.000000 4.218773\n4.218773 4.218773 0.000000\nBa U Ni O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 Ni\n0.751922 0.248078 0.751922 O\n0.248078 0.248078 0.751922 O\n0.751922 0.751922 0.248078 O\n0.751922 0.248078 0.248078 O\n0.248078 0.751922 0.248078 O\n0.248078 0.751922 0.751922 O\n",
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"spacegroup": 225
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{
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{
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"structure_string": "Ba4 Tm8 Ni4 O20\n1.0\n5.675707 0.000000 0.000000\n0.000000 7.010122 0.000000\n0.000000 0.000000 12.244736\nBa Tm Ni O\n4 8 4 20\ndirect\n0.250000 0.924647 0.902053 Ba\n0.750000 0.075353 0.097947 Ba\n0.750000 0.424647 0.597947 Ba\n0.250000 0.575353 0.402053 Ba\n0.250000 0.119432 0.291505 Tm\n0.750000 0.880568 0.708495 Tm\n0.750000 0.619432 0.208495 Tm\n0.250000 0.380568 0.791505 Tm\n0.250000 0.398388 0.073770 Tm\n0.750000 0.601612 0.926230 Tm\n0.750000 0.898388 0.426230 Tm\n0.250000 0.101612 0.573770 Tm\n0.250000 0.697387 0.655750 Ni\n0.750000 0.302613 0.344250 Ni\n0.750000 0.197387 0.844250 Ni\n0.250000 0.802613 0.155750 Ni\n0.997825 0.164879 0.434210 O\n0.497825 0.835121 0.565790 O\n0.002175 0.664879 0.065790 O\n0.502175 0.335121 0.934210 O\n0.002175 0.835121 0.565790 O\n0.502175 0.164879 0.434210 O\n0.997825 0.335121 0.934210 O\n0.497825 0.664879 0.065790 O\n0.499594 0.361498 0.225278 O\n0.999594 0.638502 0.774722 O\n0.500406 0.861498 0.274722 O\n0.000406 0.138502 0.725278 O\n0.500406 0.638502 0.774722 O\n0.000406 0.361498 0.225278 O\n0.499594 0.138502 0.725278 O\n0.999594 0.861498 0.274722 O\n0.250000 0.075497 0.103582 O\n0.750000 0.924503 0.896418 O\n0.750000 0.575497 0.396418 O\n0.250000 0.424503 0.603582 O\n",
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"formula_full": "Ba4 Tm8 Ni4 O20",
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{
"id": "mp-1214595",
"created_at": "2022-09-04T14:43:14.314762Z",
"structure_string": "Ba5 Tm8 Ni4 O21\n1.0\n-6.831191 6.831191 2.842512\n6.831191 -6.831191 2.842512\n6.831191 6.831191 -2.842512\nBa Tm Ni O\n5 8 4 21\ndirect\n0.138405 0.461404 0.599809 Ba\n0.861595 0.538596 0.400191 Ba\n0.538596 0.138405 0.677001 Ba\n0.461404 0.861595 0.322999 Ba\n0.000000 0.000000 0.000000 Ba\n0.411042 0.357543 0.768585 Tm\n0.588958 0.642457 0.231415 Tm\n0.642457 0.411042 0.053499 Tm\n0.357543 0.588958 0.946501 Tm\n0.250169 0.167004 0.417173 Tm\n0.749831 0.832996 0.582827 Tm\n0.832996 0.250169 0.083165 Tm\n0.167004 0.749831 0.916835 Tm\n0.040665 0.243009 0.283674 Ni\n0.959335 0.756991 0.716326 Ni\n0.756991 0.040665 0.797656 Ni\n0.243009 0.959335 0.202344 Ni\n0.429141 0.299460 0.226219 O\n0.570859 0.700540 0.773781 O\n0.073240 0.202921 0.773781 O\n0.202921 0.429141 0.129681 O\n0.926760 0.797079 0.226219 O\n0.797079 0.570859 0.870319 O\n0.299460 0.073240 0.870319 O\n0.700540 0.926760 0.129681 O\n0.395625 0.504483 0.404747 O\n0.604375 0.495517 0.595253 O\n0.099736 0.990877 0.595253 O\n0.990877 0.395625 0.891141 O\n0.900264 0.009123 0.404747 O\n0.009123 0.604375 0.108859 O\n0.504483 0.099736 0.108859 O\n0.495517 0.900264 0.891141 O\n0.500000 0.500000 0.000000 O\n0.366874 0.039869 0.406744 O\n0.633126 0.960131 0.593256 O\n0.960131 0.366874 0.327005 O\n0.039869 0.633126 0.672995 O\n",
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{
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"structure_string": "Ba2 Tl2 Zn2 Ni3 O10\n1.0\n3.632748 0.000000 0.000000\n-0.000243 3.703488 0.000000\n-1.808953 -1.802145 20.652972\nBa Tl Zn Ni O\n2 2 2 3 10\ndirect\n0.836279 0.896575 0.710356 Ba\n0.159465 0.200910 0.288809 Ba\n0.275114 0.330359 0.559952 Tl\n0.724402 0.772696 0.440917 Tl\n0.055365 0.108688 0.084777 Zn\n0.949085 0.017722 0.915865 Zn\n0.597327 0.645583 0.161108 Ni\n0.400803 0.475207 0.838254 Ni\n0.499207 0.563391 0.997645 Ni\n0.118930 0.662685 0.204428 O\n0.684298 0.720544 0.341702 O\n0.576697 0.128504 0.128108 O\n0.231424 0.240654 0.457138 O\n0.471872 0.045083 0.961657 O\n0.377168 0.955540 0.797313 O\n0.313544 0.367677 0.659449 O\n0.919770 0.497724 0.875527 O\n0.769939 0.781933 0.544159 O\n0.021348 0.587434 0.041870 O\n",
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{
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"volume_molar": 9.033390232438597,
"formula_full": "Ba2 Y1 Tl1 Ni2 O7",
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]
}