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{
"id": "jvasp-30658",
"created_at": "2022-09-04T14:37:32.639967Z",
"updated_at": "2022-09-04T14:37:32.639982Z",
"structure_string": "Mg1 Sb4 O8\n1.0\n3.119821 0.113964 0.916304\n1.568630 6.368003 2.543857\n0.362201 1.293275 10.262687\nMg Sb O\n1 4 8\ndirect\n0.241865 0.144823 0.198442 Mg\n0.601024 0.266502 0.477640 Sb\n0.136636 0.719570 0.132625 Sb\n0.861824 0.371716 0.892745 Sb\n0.397546 0.773154 0.556964 Sb\n0.810112 0.675207 0.720711 O\n0.521076 0.281191 0.802491 O\n0.496703 0.755971 0.249840 O\n0.218888 0.376854 0.288704 O\n0.149600 0.049418 0.601273 O\n0.877173 0.103600 0.088081 O\n0.880507 0.010554 0.406661 O\n0.185212 0.462069 -0.007383 O\n",
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{
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"structure_string": "Zn1 Bi4 O8\n1.0\n5.431980 -0.700277 2.854684\n1.407524 5.292984 2.854684\n-1.042858 -0.700277 6.047155\nZn Bi O\n1 4 8\ndirect\n0.500000 0.500000 0.499999 Zn\n0.500000 0.999998 0.500001 Bi\n0.999999 0.499999 0.500001 Bi\n0.500000 0.499999 -0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.736892 0.273813 0.736892 O\n0.263107 0.263108 0.726186 O\n0.263107 0.726186 0.263107 O\n0.726185 0.263107 0.263108 O\n0.256195 0.256196 0.256196 O\n0.743804 0.743803 0.743805 O\n0.273815 0.736892 0.736892 O\n0.736892 0.736891 0.273814 O\n",
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{
"id": "jvasp-11324",
"created_at": "2022-09-04T14:37:17.282655Z",
"updated_at": "2022-09-04T14:37:17.282672Z",
"structure_string": "Mg2 Ti3 O8\n1.0\n4.731643 -0.004986 -1.487113\n-0.873803 5.193332 -2.797649\n-0.093050 -0.211278 5.992391\nMg Ti O\n2 3 8\ndirect\n0.652864 0.723713 0.447427 Mg\n0.347134 0.276287 0.552573 Mg\n0.500000 0.999998 -0.000000 Ti\n0.999999 0.732869 -0.000000 Ti\n0.999998 0.267129 -0.000000 Ti\n0.079937 0.394028 0.788057 O\n0.920063 0.605969 0.211942 O\n0.080547 0.891515 0.783031 O\n0.919453 0.108483 0.216968 O\n0.406507 0.341596 0.231200 O\n0.406507 0.889603 0.231200 O\n0.593493 0.110395 0.768800 O\n0.593494 0.658403 0.768799 O\n",
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"density": 3.70704531406476,
"density_atomic": 0.09063426411020327,
"volume": 143.43361340908717,
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"formula_full": "Mg2 Ti3 O8",
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"formula_anonymous": "A2B3C8",
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{
"id": "jvasp-25448",
"created_at": "2022-09-04T14:37:27.524904Z",
"updated_at": "2022-09-04T14:37:27.524925Z",
"structure_string": "Sn5 B2 Ir6\n1.0\n3.362854 -5.824634 -0.000000\n3.362854 5.824634 0.000000\n0.000000 -0.000000 5.655392\nSn B Ir\n5 2 6\ndirect\n0.666666 0.333333 0.500000 Sn\n0.403871 -0.000000 0.000000 Sn\n0.596128 0.596128 0.000000 Sn\n-0.000000 0.403871 0.000000 Sn\n0.333333 0.666666 0.500000 Sn\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.746787 -0.000000 0.254409 Ir\n0.746787 -0.000000 0.745590 Ir\n0.253212 0.253212 0.745590 Ir\n-0.000000 0.746787 0.254409 Ir\n-0.000000 0.746787 0.745590 Ir\n0.253212 0.253212 0.254409 Ir\n",
"nsites": 13,
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"elements": [
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"density": 13.254959780029338,
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"volume": 221.54877977757758,
"volume_molar": 10.263061054052415,
"formula_full": "Sn5 B2 Ir6",
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"formula_anonymous": "A2B5C6",
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{
"id": "jvasp-10957",
"created_at": "2022-09-04T14:37:13.765153Z",
"updated_at": "2022-09-04T14:37:13.765173Z",
"structure_string": "Ca1 V4 O8\n1.0\n2.972196 -0.001414 -0.003461\n-1.482557 6.575072 0.264509\n-1.477650 -0.213052 7.154596\nCa V O\n1 4 8\ndirect\n0.496024 0.054616 0.934500 Ca\n0.198569 0.558419 0.835886 V\n0.378043 0.226014 0.527134 V\n0.659499 0.838801 0.477460 V\n0.842469 0.506439 0.175709 V\n0.470552 0.653623 0.284720 O\n0.174071 0.723415 0.622003 O\n0.869328 0.340068 0.395706 O\n0.568660 0.401176 0.733297 O\n0.842140 0.721228 0.960315 O\n0.872706 0.069144 0.673415 O\n0.194874 0.340520 0.046340 O\n0.179148 0.992817 0.362745 O\n",
"nsites": 13,
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"elements": [
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"density": 4.4123890591813115,
"density_atomic": 0.09289939418677083,
"volume": 139.93632696747167,
"volume_molar": 6.4824327571961415,
"formula_full": "Ca1 V4 O8",
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"spacegroup": 8
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{
"id": "jvasp-11352",
"created_at": "2022-09-04T14:37:17.143493Z",
"updated_at": "2022-09-04T14:37:17.143502Z",
"structure_string": "Ca1 V4 O8\n1.0\n2.972146 0.000088 0.000160\n1.486190 6.573391 -0.281585\n1.485675 0.235487 7.153076\nCa V O\n1 4 8\ndirect\n0.439449 0.054915 0.066045 Ca\n0.638309 0.558753 0.164497 V\n0.150095 0.226398 0.473304 V\n0.818928 0.839105 0.522910 V\n0.334198 0.506773 0.824714 V\n0.815115 0.653958 0.715673 O\n0.448882 0.723750 0.378355 O\n0.527346 0.340412 0.604738 O\n0.165631 0.401517 0.267109 O\n0.119091 0.721592 0.040072 O\n0.801676 0.069508 0.327028 O\n0.852474 0.340852 0.954096 O\n0.184569 0.993118 0.637574 O\n",
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"density_atomic": 0.09289376619766289,
"volume": 139.94480504039535,
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"formula_full": "Ca1 V4 O8",
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"spacegroup": 8
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{
"id": "jvasp-10816",
"created_at": "2022-09-04T14:37:17.698746Z",
"updated_at": "2022-09-04T14:37:17.698770Z",
"structure_string": "Mg1 Ni4 S8\n1.0\n6.803075 0.015820 0.011186\n3.415238 5.915366 -0.000000\n3.415238 1.971789 5.577061\nMg Ni S\n1 4 8\ndirect\n0.500000 -0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.265824 0.259978 0.259978 S\n0.265824 0.259978 0.714221 S\n0.265824 0.714221 0.259978 S\n0.716649 0.261117 0.261118 S\n0.283352 0.738883 0.738883 S\n0.734177 0.740022 0.285780 S\n0.734177 0.285780 0.740022 S\n0.734177 0.740023 0.740022 S\n",
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"density": 3.8224695689867536,
"density_atomic": 0.058039887509727,
"volume": 223.98389379754238,
"volume_molar": 10.375865664782241,
"formula_full": "Mg1 Ni4 S8",
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{
"id": "jvasp-50685",
"created_at": "2022-09-04T14:37:28.257081Z",
"updated_at": "2022-09-04T14:37:28.257104Z",
"structure_string": "Li2 Cu3 F8\n1.0\n5.372951 0.445241 -0.197559\n2.675782 5.191878 -0.299503\n1.365260 0.864496 5.339288\nLi Cu F\n2 3 8\ndirect\n0.323035 0.421343 0.821264 Li\n0.548603 0.708528 0.126583 Li\n0.054236 0.293008 0.357911 Cu\n-0.008212 0.992706 0.015512 Cu\n0.735580 0.905194 0.598320 Cu\n0.363285 0.128499 0.088234 F\n0.326143 0.228001 0.564660 F\n0.132155 0.813556 0.327358 F\n0.352493 0.717129 0.865494 F\n0.755709 0.309470 0.196383 F\n0.795628 0.162050 0.719797 F\n0.721580 0.662282 0.431055 F\n0.899583 0.658242 0.887437 F\n",
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"density": 4.090204656595899,
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"volume": 144.73460996122154,
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"formula_full": "Li2 Cu3 F8",
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{
"id": "jvasp-11504",
"created_at": "2022-09-04T14:37:17.185407Z",
"updated_at": "2022-09-04T14:37:17.185431Z",
"structure_string": "Ba2 Ti3 O8\n1.0\n4.078522 0.000000 0.000000\n0.000000 3.901062 0.000000\n0.000000 0.000000 12.114430\nBa Ti O\n2 3 8\ndirect\n0.505097 0.500000 0.826310 Ba\n0.505097 0.500000 0.173690 Ba\n0.028814 0.000000 0.674172 Ti\n0.979074 0.000000 0.000000 Ti\n0.028814 0.000000 0.325828 Ti\n0.468631 0.000000 0.665737 O\n0.979185 0.500000 0.662180 O\n0.021319 0.500000 0.000000 O\n0.003873 0.000000 0.832191 O\n0.468631 0.000000 0.334263 O\n0.979185 0.500000 0.337820 O\n0.003873 0.000000 0.167809 O\n0.528400 0.000000 0.000000 O\n",
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"density": 4.7060014829234476,
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"volume": 192.7474524879614,
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"formula_full": "Ba2 Ti3 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 25
},
{
"id": "jvasp-10901",
"created_at": "2022-09-04T14:37:16.705152Z",
"updated_at": "2022-09-04T14:37:16.705179Z",
"structure_string": "Ca1 Ti4 S8\n1.0\n7.095235 0.078063 0.055199\n3.615222 6.261746 0.000000\n3.615222 2.087249 5.903632\nCa Ti S\n1 4 8\ndirect\n0.500000 -0.000000 0.000000 Ca\n-0.000000 0.500000 0.500000 Ti\n0.499999 0.500000 0.000000 Ti\n0.499999 0.500000 0.500000 Ti\n0.500000 -0.000000 0.500000 Ti\n0.247754 0.261592 0.261591 S\n0.247754 0.261592 0.729064 S\n0.247753 0.729064 0.261592 S\n0.732334 0.255888 0.255888 S\n0.267665 0.744113 0.744112 S\n0.752245 0.738409 0.270936 S\n0.752245 0.270936 0.738408 S\n0.752245 0.738409 0.738408 S\n",
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"volume": 259.7907223323499,
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"formula_full": "Ca1 Ti4 S8",
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{
"id": "jvasp-11542",
"created_at": "2022-09-04T14:37:16.706855Z",
"updated_at": "2022-09-04T14:37:16.706881Z",
"structure_string": "Mg2 Cr3 O8\n1.0\n4.628505 0.004046 -1.438133\n-0.846470 5.030876 -2.710134\n-0.063361 -0.156925 5.885204\nMg Cr O\n2 3 8\ndirect\n0.656031 0.726576 0.453149 Mg\n0.343968 0.273427 0.546853 Mg\n0.500000 1.000000 0.000001 Cr\n0.999998 0.733922 0.000001 Cr\n0.999998 0.266080 0.000001 Cr\n0.074976 0.393508 0.787015 O\n0.925024 0.606493 0.212986 O\n0.080973 0.894139 0.788275 O\n0.919027 0.105863 0.211726 O\n0.403619 0.341541 0.226874 O\n0.403619 0.885335 0.226875 O\n0.596382 0.114667 0.773127 O\n0.596382 0.658462 0.773128 O\n",
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"volume": 134.44248575315376,
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"formula_full": "Mg2 Cr3 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 12
},
{
"id": "jvasp-30661",
"created_at": "2022-09-04T14:37:39.627756Z",
"updated_at": "2022-09-04T14:37:39.627800Z",
"structure_string": "Mg2 Sb3 O8\n1.0\n5.500673 0.249378 -1.255128\n-0.922673 5.483781 -2.954114\n0.150866 -0.359857 5.995848\nMg Sb O\n2 3 8\ndirect\n0.585505 0.706020 0.412040 Mg\n0.414496 0.293981 0.587962 Mg\n0.499998 0.000000 0.000002 Sb\n-0.000000 0.741523 -0.000000 Sb\n-0.000001 0.258476 -0.000001 Sb\n0.141173 0.401645 0.803290 O\n0.858827 0.598354 0.196711 O\n0.098642 0.893899 0.787799 O\n0.901359 0.106100 0.212202 O\n0.344913 0.372806 0.266811 O\n0.344913 0.894005 0.266812 O\n0.655088 0.105995 0.733187 O\n0.655088 0.627191 0.733187 O\n",
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],
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"volume": 176.90425194934724,
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"formula_full": "Mg2 Sb3 O8",
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}
]
}