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{
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{
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{
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{
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"structure_string": "Ba2 Zr1 O4\n1.0\n-2.124531 2.124531 6.811477\n2.124531 -2.124531 6.811477\n2.124531 2.124531 -6.811477\nBa Zr O\n2 1 4\ndirect\n0.647008 0.647008 0.000000 Ba\n0.352992 0.352992 0.000000 Ba\n0.000000 0.000000 0.000000 Zr\n0.842544 0.842544 0.000000 O\n0.157456 0.157456 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Ba2 Zr7 O16\n1.0\n9.359681 -3.282797 0.000000\n9.359681 3.282797 0.000000\n8.208279 0.000000 5.568172\nBa Zr O\n2 7 16\ndirect\n0.333544 0.333544 0.333544 Ba\n0.666456 0.666456 0.666456 Ba\n0.000000 0.000000 0.000000 Zr\n0.885356 0.251880 0.513338 Zr\n0.486662 0.114644 0.748120 Zr\n0.748120 0.486662 0.114644 Zr\n0.251880 0.513338 0.885356 Zr\n0.513338 0.885356 0.251880 Zr\n0.114644 0.748120 0.486662 Zr\n0.233943 0.233943 0.233943 O\n0.961513 0.218546 0.685088 O\n0.846700 0.149831 0.415374 O\n0.584626 0.153300 0.850169 O\n0.314912 0.038487 0.781454 O\n0.781454 0.314912 0.038487 O\n0.850169 0.584626 0.153300 O\n0.431563 0.431563 0.431563 O\n0.568437 0.568437 0.568437 O\n0.149831 0.415374 0.846700 O\n0.218546 0.685088 0.961513 O\n0.685088 0.961513 0.218546 O\n0.415374 0.846700 0.149831 O\n0.153300 0.850169 0.584626 O\n0.038487 0.781454 0.314912 O\n0.766057 0.766057 0.766057 O\n",
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{
"id": "mp-1183405",
"created_at": "2022-09-04T14:41:02.147048Z",
"structure_string": "Ba1 Zn1 O3\n1.0\n4.114960 0.000000 0.000000\n0.000000 4.114960 0.000000\n0.000000 0.000000 4.114960\nBa Zn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Ba1 Zn1 O3",
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{
"id": "mp-17911",
"created_at": "2022-09-04T14:41:49.867437Z",
"structure_string": "Ba8 Zn4 O12\n1.0\n5.780640 2.982859 0.000000\n-5.780640 2.982859 0.000000\n0.000000 0.712097 12.696305\nBa Zn O\n8 4 12\ndirect\n0.440712 0.030088 0.152335 Ba\n0.030088 0.440712 0.652335 Ba\n0.559288 0.969912 0.847665 Ba\n0.969912 0.559288 0.347665 Ba\n0.865172 0.657969 0.924970 Ba\n0.342031 0.134828 0.575030 Ba\n0.134828 0.342031 0.075030 Ba\n0.657969 0.865172 0.424970 Ba\n0.726331 0.731041 0.663699 Zn\n0.273669 0.268959 0.336301 Zn\n0.268959 0.273669 0.836301 Zn\n0.731041 0.726331 0.163699 Zn\n0.323602 0.126435 0.964943 O\n0.873565 0.676398 0.535057 O\n0.676398 0.873565 0.035057 O\n0.126435 0.323602 0.464943 O\n0.993110 0.006890 0.750000 O\n0.006890 0.993110 0.250000 O\n0.593670 0.406330 0.750000 O\n0.491916 0.149386 0.367577 O\n0.149386 0.491916 0.867577 O\n0.508084 0.850614 0.632423 O\n0.850614 0.508084 0.132423 O\n0.406330 0.593670 0.250000 O\n",
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{
"id": "mp-1182550",
"created_at": "2022-09-04T14:43:05.012896Z",
"structure_string": "Ba4 Zn2 O12\n1.0\n6.643828 0.000000 0.000000\n0.000000 5.522379 0.000000\n0.000000 0.333643 8.646883\nBa Zn O\n4 2 12\ndirect\n0.400425 0.778092 0.492700 Ba\n0.900425 0.221908 0.507300 Ba\n0.564242 0.719121 0.010559 Ba\n0.064242 0.280879 0.989441 Ba\n0.987545 0.748484 0.249301 Zn\n0.487545 0.251516 0.750699 Zn\n0.680214 0.981193 0.739667 O\n0.180214 0.018807 0.260333 O\n0.794620 0.474317 0.233016 O\n0.294620 0.525683 0.766984 O\n0.970046 0.724996 0.480635 O\n0.470046 0.275004 0.519365 O\n0.724586 0.877657 0.302266 O\n0.224586 0.122343 0.697734 O\n0.247137 0.602312 0.205967 O\n0.747137 0.397688 0.794033 O\n0.003785 0.780887 0.017685 O\n0.503785 0.219113 0.982315 O\n",
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"formula_full": "Ba4 Zn2 O12",
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},
{
"id": "mp-4236",
"created_at": "2022-09-04T14:40:22.623227Z",
"structure_string": "Ba3 Zn3 O6\n1.0\n2.986150 -5.172164 0.000000\n2.986150 5.172164 0.000000\n0.000000 0.000000 6.826996\nBa Zn O\n3 3 6\ndirect\n0.653959 0.000000 0.833333 Ba\n0.000000 0.653959 0.166667 Ba\n0.346041 0.346041 0.500000 Ba\n0.415945 0.415945 0.000000 Zn\n0.000000 0.584055 0.666667 Zn\n0.584055 0.000000 0.333333 Zn\n0.123916 0.421197 0.876173 O\n0.578803 0.702719 0.209506 O\n0.297281 0.876084 0.542840 O\n0.702719 0.578803 0.790494 O\n0.421197 0.123916 0.123827 O\n0.876084 0.297281 0.457160 O\n",
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},
{
"id": "mp-1182697",
"created_at": "2022-09-04T14:41:11.272891Z",
"structure_string": "Ba12 Zn12 O60\n1.0\n7.922173 0.000000 0.000000\n0.000000 11.482620 0.000000\n0.000000 0.000000 18.555641\nBa Zn O\n12 12 60\ndirect\n0.650136 0.011138 0.453805 Ba\n0.150136 0.988862 0.546195 Ba\n0.150136 0.488862 0.953805 Ba\n0.650136 0.511138 0.046195 Ba\n0.557061 0.992450 0.218765 Ba\n0.057061 0.007550 0.781235 Ba\n0.057061 0.507550 0.718765 Ba\n0.557061 0.492450 0.281235 Ba\n0.562542 0.991119 0.871043 Ba\n0.062542 0.008881 0.128957 Ba\n0.062542 0.508881 0.371043 Ba\n0.562542 0.491119 0.628957 Ba\n0.811014 0.728328 0.224820 Zn\n0.311014 0.271672 0.775180 Zn\n0.311014 0.771672 0.724820 Zn\n0.811014 0.228328 0.275180 Zn\n0.904654 0.737279 0.896877 Zn\n0.404654 0.262721 0.103123 Zn\n0.404654 0.762721 0.396877 Zn\n0.904654 0.237279 0.603123 Zn\n0.854165 0.729942 0.568090 Zn\n0.354165 0.270058 0.431910 Zn\n0.354165 0.770058 0.068090 Zn\n0.854165 0.229942 0.931910 Zn\n0.197275 0.546733 0.207105 O\n0.697275 0.453267 0.792895 O\n0.697275 0.953267 0.707105 O\n0.197275 0.046733 0.292895 O\n0.514570 0.560609 0.878057 O\n0.014570 0.439391 0.121943 O\n0.014570 0.939391 0.378057 O\n0.514570 0.060609 0.621943 O\n0.188863 0.506286 0.543124 O\n0.688863 0.493714 0.456876 O\n0.688863 0.993714 0.043124 O\n0.188863 0.006286 0.956876 O\n0.109069 0.601432 0.163160 O\n0.609069 0.398568 0.836840 O\n0.609069 0.898568 0.663160 O\n0.109069 0.101432 0.336840 O\n0.024892 0.622472 0.843895 O\n0.524892 0.377528 0.156105 O\n0.524892 0.877528 0.343895 O\n0.024892 0.122472 0.656105 O\n0.106058 0.597590 0.514183 O\n0.606058 0.402410 0.485817 O\n0.606058 0.902410 0.014183 O\n0.106058 0.097590 0.985817 O\n0.673858 0.627487 0.171185 O\n0.173858 0.372513 0.828815 O\n0.173858 0.872513 0.671185 O\n0.673858 0.127487 0.328815 O\n0.601977 0.614702 0.834262 O\n0.101977 0.385298 0.165738 O\n0.101977 0.885298 0.334262 O\n0.601977 0.114702 0.665738 O\n0.657085 0.597446 0.488516 O\n0.157085 0.402554 0.511484 O\n0.157085 0.902554 0.988516 O\n0.657085 0.097446 0.011484 O\n0.836622 0.632747 0.303312 O\n0.336622 0.367253 0.696688 O\n0.336622 0.867253 0.803312 O\n0.836622 0.132747 0.196688 O\n0.885698 0.636119 0.973641 O\n0.385698 0.363881 0.026359 O\n0.385698 0.863881 0.473641 O\n0.885698 0.136119 0.526359 O\n0.828935 0.627648 0.639528 O\n0.328935 0.372352 0.360472 O\n0.328935 0.872352 0.139528 O\n0.828935 0.127648 0.860472 O\n0.845451 0.875829 0.194921 O\n0.345451 0.124171 0.805079 O\n0.345451 0.624171 0.694921 O\n0.845451 0.375829 0.305079 O\n0.844698 0.873440 0.855482 O\n0.344698 0.126560 0.144518 O\n0.344698 0.626560 0.355482 O\n0.844698 0.373440 0.644518 O\n0.870225 0.859047 0.515677 O\n0.370225 0.140953 0.484323 O\n0.370225 0.640953 0.015677 O\n0.870225 0.359047 0.984323 O\n",
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"formula_full": "Ba12 Zn12 O60",
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},
{
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"created_at": "2022-09-04T14:39:33.136512Z",
"structure_string": "Ba2 Y1 Zr1 O6\n1.0\n0.000000 4.359716 4.359716\n4.359716 0.000000 4.359716\n4.359716 4.359716 0.000000\nBa Y Zr 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 Y\n0.000000 0.000000 0.000000 Zr\n0.757583 0.242417 0.242417 O\n0.242417 0.757583 0.757583 O\n0.242417 0.757583 0.242417 O\n0.757583 0.242417 0.757583 O\n0.242417 0.242417 0.757583 O\n0.757583 0.757583 0.242417 O\n",
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"elements": [
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"Zr",
"O"
],
"chemical_system": "Ba-O-Y-Zr",
"density": 5.518523068367149,
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"volume_molar": 9.980573479284738,
"formula_full": "Ba2 Y1 Zr1 O6",
"formula_reduced": "Ba2YZrO6",
"formula_anonymous": "ABC2D6",
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},
{
"id": "mp-1228317",
"created_at": "2022-09-04T14:46:08.461978Z",
"structure_string": "Ba2 Y2 Zn8 O13\n1.0\n-3.236778 -5.588267 0.016849\n-3.236778 5.588267 -0.016849\n0.000000 0.030213 -10.384310\nBa Y Zn O\n2 2 8 13\ndirect\n0.156341 0.843659 0.944294 Ba\n0.868550 0.131450 0.436637 Ba\n0.170632 0.829368 0.311800 Y\n0.854267 0.145733 0.801162 Y\n0.153962 0.329332 0.126685 Zn\n0.670668 0.846038 0.126685 Zn\n0.840801 0.655950 0.623964 Zn\n0.344050 0.159199 0.623964 Zn\n0.469816 0.530184 0.867972 Zn\n0.501517 0.498483 0.385275 Zn\n0.661615 0.338385 0.161943 Zn\n0.322614 0.677386 0.631392 Zn\n0.490627 0.509373 0.188513 O\n0.499408 0.500592 0.684477 O\n0.999204 0.527597 0.153717 O\n0.472403 0.000796 0.153717 O\n0.002888 0.515529 0.722116 O\n0.484471 0.997112 0.722116 O\n0.178597 0.286894 0.937942 O\n0.713106 0.821403 0.937942 O\n0.840742 0.661879 0.434600 O\n0.338121 0.159258 0.434600 O\n0.332967 0.667033 0.442421 O\n0.982564 0.017436 0.212459 O\n0.993268 0.006732 0.664707 O\n",
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"density": 5.232482965627453,
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"volume": 375.65908119813685,
"volume_molar": 9.0490874589898,
"formula_full": "Ba2 Y2 Zn8 O13",
"formula_reduced": "Ba2Y2Zn8O13",
"formula_anonymous": "A2B2C8D13",
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"updated_at": "2021-11-28T01:37:24.312000Z",
"spacegroup": 8
}
]
}