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{
"id": "jvasp-22191",
"created_at": "2022-09-04T14:37:29.766203Z",
"updated_at": "2022-09-04T14:37:29.766222Z",
"structure_string": "Rb2 Na1 Ti1 F6\n1.0\n5.222382 -0.000000 3.015143\n1.740794 4.923709 3.015143\n0.000000 0.000000 6.030287\nRb Na Ti F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ti\n0.233330 0.766669 0.766669 F\n0.233330 0.766669 0.233331 F\n0.766668 0.233331 0.766669 F\n0.233331 0.233331 0.766669 F\n0.766668 0.233331 0.233331 F\n0.766668 0.766669 0.233331 F\n",
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{
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"structure_string": "Zn2 Si4 Sn2 O12\n1.0\n5.336013 0.162113 1.274346\n1.500823 7.085619 0.766569\n0.157827 0.080981 7.281115\nZn Si Sn O\n2 4 2 12\ndirect\n0.750000 0.299147 0.700854 Zn\n0.250001 0.700853 0.299149 Zn\n0.219849 0.171027 0.360228 Si\n0.280150 0.639772 0.828974 Si\n0.719848 0.360227 0.171028 Si\n0.780151 0.828973 0.639773 Si\n0.249999 0.154927 0.845075 Sn\n0.749998 0.845075 0.154927 Sn\n0.667791 0.056900 0.656961 O\n0.832209 0.343038 0.943101 O\n0.617840 0.580286 0.237391 O\n0.882158 0.762611 0.419715 O\n0.382158 0.419713 0.762611 O\n0.037318 0.751017 0.731125 O\n0.962680 0.248983 0.268877 O\n0.537319 0.731124 0.751019 O\n0.332207 0.943100 0.343040 O\n0.462682 0.268877 0.248983 O\n0.117842 0.237389 0.580286 O\n0.167792 0.656961 0.056901 O\n",
"nsites": 20,
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"formula_full": "Zn2 Si4 Sn2 O12",
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{
"id": "jvasp-100902",
"created_at": "2022-09-04T14:37:08.290462Z",
"updated_at": "2022-09-04T14:37:08.290482Z",
"structure_string": "K2 Tl1 Au1 Cl6\n1.0\n6.460601 0.000000 3.730030\n2.153534 6.091113 3.730030\n0.000000 0.000000 7.460060\nK Tl Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Au\n0.742947 0.257052 0.257053 Cl\n0.257052 0.257052 0.742948 Cl\n0.257052 0.742947 0.742948 Cl\n0.257052 0.742947 0.257053 Cl\n0.742947 0.257052 0.742948 Cl\n0.742947 0.742947 0.257053 Cl\n",
"nsites": 10,
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"density_atomic": 0.034063408503508086,
"volume": 293.5701516473353,
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"formula_full": "K2 Tl1 Au1 Cl6",
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{
"id": "jvasp-12643",
"created_at": "2022-09-04T14:37:14.046849Z",
"updated_at": "2022-09-04T14:37:14.046869Z",
"structure_string": "Ba2 U1 Mn1 O6\n1.0\n5.179647 0.000000 2.990470\n1.726549 4.883418 2.990470\n-0.000000 0.000000 5.980941\nBa U Mn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.749999 Ba\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 Mn\n0.250516 0.749484 0.749483 O\n0.250516 0.749484 0.250516 O\n0.749484 0.250516 0.749483 O\n0.250516 0.250516 0.749483 O\n0.749484 0.250516 0.250516 O\n0.749484 0.749484 0.250516 O\n",
"nsites": 10,
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"volume": 151.2842027456983,
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{
"id": "jvasp-21347",
"created_at": "2022-09-04T14:37:08.033075Z",
"updated_at": "2022-09-04T14:37:08.033109Z",
"structure_string": "Ca2 Cr2 Si4 O12\n1.0\n5.157354 -0.005868 1.056897\n1.237638 6.640718 0.594138\n-0.037810 -0.011614 6.781027\nCa Cr Si O\n2 2 4 12\ndirect\n0.750000 0.300762 0.699239 Ca\n0.250001 0.699238 0.300764 Ca\n0.249999 0.095273 0.904729 Cr\n0.749999 0.904730 0.095272 Cr\n0.274101 0.193518 0.379647 Si\n0.225898 0.620354 0.806483 Si\n0.774101 0.379647 0.193518 Si\n0.725899 0.806483 0.620354 Si\n0.639996 0.975460 0.789334 O\n0.860004 0.210665 0.024541 O\n0.672308 0.606531 0.116576 O\n0.827690 0.883426 0.393469 O\n0.327690 0.393468 0.883426 O\n0.982687 0.628063 0.675175 O\n0.017312 0.371937 0.324826 O\n0.482688 0.675175 0.628065 O\n0.360003 0.024541 0.210667 O\n0.517312 0.324827 0.371936 O\n0.172309 0.116574 0.606532 O\n0.139997 0.789335 0.975460 O\n",
"nsites": 20,
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"volume": 232.57537659034134,
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{
"id": "jvasp-102410",
"created_at": "2022-09-04T14:37:13.432271Z",
"updated_at": "2022-09-04T14:37:13.432292Z",
"structure_string": "Na2 Li1 Er1 Cl6\n1.0\n6.179428 -0.000000 3.567694\n2.059809 5.826020 3.567694\n-0.000000 -0.000000 7.135389\nNa Li Er Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Er\n0.744777 0.255224 0.255223 Cl\n0.255224 0.255224 0.744776 Cl\n0.255224 0.744776 0.744776 Cl\n0.255224 0.744776 0.255223 Cl\n0.744777 0.255224 0.744776 Cl\n0.744777 0.744776 0.255223 Cl\n",
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"density_atomic": 0.038928000566415356,
"volume": 256.8845009889199,
"volume_molar": 15.469946240176348,
"formula_full": "Na2 Li1 Er1 Cl6",
"formula_reduced": "Na2LiErCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-11774",
"created_at": "2022-09-04T14:37:13.233058Z",
"updated_at": "2022-09-04T14:37:13.233080Z",
"structure_string": "Ba2 Ca1 W1 O6\n1.0\n5.204627 0.010531 2.995500\n1.742231 4.881619 2.987848\n0.028456 0.007706 5.982637\nBa Ca W O\n2 1 1 6\ndirect\n0.250681 0.750218 0.750218 Ba\n0.749319 0.249783 0.249782 Ba\n0.499999 0.999999 0.000001 Ca\n0.000000 0.499999 0.500001 W\n0.752713 0.749197 0.289081 O\n0.247287 0.710919 0.250803 O\n0.247288 0.250805 0.710919 O\n0.752712 0.289080 0.749197 O\n0.191640 0.271130 0.271131 O\n0.808361 0.728870 0.728871 O\n",
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"density": 6.521322305473843,
"density_atomic": 0.06605181317820266,
"volume": 151.39629813069288,
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"formula_full": "Ba2 Ca1 W1 O6",
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{
"id": "jvasp-102181",
"created_at": "2022-09-04T14:37:06.041373Z",
"updated_at": "2022-09-04T14:37:06.041403Z",
"structure_string": "Sr2 Fe1 Co1 O6\n1.0\n5.415224 -0.000000 0.000000\n-0.000000 5.415224 0.000000\n-0.000000 -0.000000 3.811888\nSr Fe Co O\n2 1 1 6\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Co\n0.247446 0.247446 0.000000 O\n0.752554 0.752554 0.000000 O\n0.247446 0.752554 0.000000 O\n0.752554 0.247446 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 10,
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"volume": 111.78228513740227,
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"formula_full": "Sr2 Fe1 Co1 O6",
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{
"id": "jvasp-55616",
"created_at": "2022-09-04T14:37:14.235690Z",
"updated_at": "2022-09-04T14:37:14.235718Z",
"structure_string": "Sr4 Nd2 Bi2 O12\n1.0\n0.000000 6.003517 0.002078\n6.194033 0.000000 0.000000\n0.000000 -5.963455 -8.594225\nSr Nd Bi O\n4 2 2 12\ndirect\n0.763499 0.050120 0.249451 Sr\n0.236502 0.550120 0.250550 Sr\n0.236503 0.949879 0.750550 Sr\n0.763500 0.449880 0.749451 Sr\n0.500000 0.500000 -0.000000 Nd\n0.500001 0.000000 0.500000 Nd\n0.000001 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.655058 0.044602 0.762466 O\n0.344944 0.544602 0.737534 O\n0.126815 0.786817 0.440060 O\n0.873186 0.286818 0.059940 O\n0.873187 0.213182 0.559940 O\n0.765661 0.692213 0.554193 O\n0.234341 0.307787 0.445807 O\n0.765660 0.807786 0.054193 O\n0.655058 0.455398 0.262466 O\n0.234342 0.192213 0.945807 O\n0.126816 0.713182 0.940060 O\n0.344943 0.955398 0.237534 O\n",
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"created_at": "2022-09-04T14:37:06.064445Z",
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"structure_string": "Sr4 Sc2 Ir2 O12\n1.0\n0.000000 5.695163 0.005457\n5.669969 0.000000 0.000000\n0.000000 -5.675597 -8.033133\nSr Sc Ir O\n4 2 2 12\ndirect\n0.746585 0.481531 0.249577 Sr\n0.253413 0.518469 0.750422 Sr\n0.253414 0.981532 0.250423 Sr\n0.746584 0.018469 0.749577 Sr\n0.000000 0.500000 0.000000 Sc\n-0.000000 0.000000 0.500000 Sc\n0.500000 0.000000 -0.000000 Ir\n0.499999 0.500000 0.500000 Ir\n0.740743 0.719478 0.472603 O\n0.259256 0.219478 0.027397 O\n0.308783 0.730881 0.027417 O\n0.691216 0.230880 0.472582 O\n0.691215 0.269120 0.972582 O\n0.796562 0.005499 0.243829 O\n0.203436 0.994502 0.756170 O\n0.796562 0.494502 0.743829 O\n0.740742 0.780522 0.972603 O\n0.203436 0.505499 0.256170 O\n0.308782 0.769120 0.527417 O\n0.259255 0.280522 0.527397 O\n",
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{
"id": "jvasp-10852",
"created_at": "2022-09-04T14:37:07.006068Z",
"updated_at": "2022-09-04T14:37:07.006083Z",
"structure_string": "Ti1 Zn1 Bi2 O6\n1.0\n3.781591 0.000000 0.000000\n-0.000000 3.781591 0.000000\n0.000000 0.000000 9.701589\nTi Zn Bi O\n1 1 2 6\ndirect\n0.500000 0.500000 0.212447 Ti\n0.500000 0.500000 0.736263 Zn\n0.000000 0.000000 0.526715 Bi\n0.000000 0.000000 -0.003456 Bi\n0.500000 0.500000 0.389828 O\n0.500000 0.000000 0.652130 O\n0.000000 0.500000 0.152247 O\n0.000000 0.500000 0.652130 O\n0.500000 0.500000 0.938750 O\n0.500000 0.000000 0.152247 O\n",
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"formula_full": "Ti1 Zn1 Bi2 O6",
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{
"id": "jvasp-11771",
"created_at": "2022-09-04T14:37:08.116402Z",
"updated_at": "2022-09-04T14:37:08.116424Z",
"structure_string": "Ba2 U1 Ni1 O6\n1.0\n5.131517 0.000000 2.962682\n1.710506 4.838041 2.962682\n0.000000 0.000000 5.925365\nBa U Ni O\n2 1 1 6\ndirect\n0.249999 0.250001 0.249999 Ba\n0.750000 0.750001 0.749999 Ba\n0.000000 0.000000 0.000000 U\n0.500001 0.500000 0.500000 Ni\n0.249685 0.750315 0.750314 O\n0.249685 0.750315 0.249684 O\n0.750314 0.249686 0.750314 O\n0.249686 0.249686 0.750314 O\n0.750314 0.249686 0.249685 O\n0.750317 0.750315 0.249683 O\n",
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}