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{
"id": "jvasp-36532",
"created_at": "2022-09-04T14:37:14.122195Z",
"updated_at": "2022-09-04T14:37:14.122217Z",
"structure_string": "Hf6 Zn2 N2\n1.0\n1.655492 -5.637943 -0.000000\n1.655492 5.637943 0.000000\n0.000000 -0.000000 8.779493\nHf Zn N\n6 2 2\ndirect\n0.628291 0.371708 0.047491 Hf\n0.371708 0.628291 0.547491 Hf\n0.371708 0.628291 0.952508 Hf\n0.628291 0.371708 0.452509 Hf\n0.953048 0.046951 0.250000 Hf\n0.046951 0.953048 0.750000 Hf\n0.255399 0.744600 0.250000 Zn\n0.744600 0.255399 0.750000 Zn\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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{
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"structure_string": "Ga4 O6\n1.0\n4.450472 -0.012273 3.025593\n1.595214 4.154773 3.025593\n-0.017913 -0.012273 5.381504\nGa O\n4 6\ndirect\n0.856055 0.856057 0.856055 Ga\n0.643943 0.643944 0.643943 Ga\n0.143944 0.143944 0.143944 Ga\n0.356056 0.356056 0.356056 Ga\n0.749999 0.447134 0.052866 O\n0.447133 0.052867 0.749999 O\n0.052866 0.750000 0.447133 O\n0.250000 0.552867 0.947132 O\n0.947133 0.250001 0.552865 O\n0.552866 0.947133 0.250000 O\n",
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"formula_full": "Ga4 O6",
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{
"id": "jvasp-34170",
"created_at": "2022-09-04T14:37:27.514751Z",
"updated_at": "2022-09-04T14:37:27.514771Z",
"structure_string": "Ga3 Pd7\n1.0\n3.935744 0.000000 -1.173984\n-0.412073 5.339144 -1.381460\n-0.005975 0.002206 7.164194\nGa Pd\n3 7\ndirect\n0.000000 0.000000 0.000000 Ga\n0.808920 0.335688 0.617840 Ga\n0.191081 0.664312 0.382160 Ga\n0.000000 0.500000 -0.000000 Pd\n0.794334 0.862553 0.588667 Pd\n0.205667 0.137447 0.411333 Pd\n0.626469 0.387493 0.252939 Pd\n0.373532 0.612507 0.747061 Pd\n0.581266 0.856172 0.162530 Pd\n0.418735 0.143828 0.837470 Pd\n",
"nsites": 10,
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"volume": 150.52042866871096,
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"formula_full": "Ga3 Pd7",
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"formula_anonymous": "A3B7",
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"spacegroup": 12
},
{
"id": "jvasp-12626",
"created_at": "2022-09-04T14:37:08.391576Z",
"updated_at": "2022-09-04T14:37:08.391595Z",
"structure_string": "In2 Fe2 O6\n1.0\n1.669719 -2.892038 0.000000\n1.669719 2.892038 -0.000000\n0.000000 0.000000 11.933947\nIn Fe O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.333333 0.666668 0.750000 Fe\n0.666668 0.333333 0.250000 Fe\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n0.666668 0.333333 0.411349 O\n0.333333 0.666668 0.911349 O\n0.666668 0.333333 0.088651 O\n0.333333 0.666668 0.588651 O\n",
"nsites": 10,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-In-O",
"density": 6.30070774667838,
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"volume": 115.25545368805697,
"volume_molar": 6.940845654671402,
"formula_full": "In2 Fe2 O6",
"formula_reduced": "InFeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 194
},
{
"id": "jvasp-9711",
"created_at": "2022-09-04T14:37:14.301896Z",
"updated_at": "2022-09-04T14:37:14.301921Z",
"structure_string": "Mg2 C2 O6\n1.0\n4.240339 -0.015849 3.761554\n1.681814 3.892587 3.761554\n-0.024211 -0.015849 5.668261\nMg C O\n2 2 6\ndirect\n0.500000 0.500000 0.499999 Mg\n0.000000 0.000000 0.000000 Mg\n0.750000 0.750000 0.749999 C\n0.250000 0.250000 0.250000 C\n0.750000 0.472841 0.027158 O\n0.027158 0.750001 0.472841 O\n0.527158 0.972842 0.249999 O\n0.250000 0.527159 0.972841 O\n0.972841 0.250000 0.527158 O\n0.472842 0.027159 0.749999 O\n",
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"elements": [
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"density": 2.971930419613194,
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"volume": 94.21924812467715,
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"formula_full": "Mg2 C2 O6",
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{
"id": "jvasp-102812",
"created_at": "2022-09-04T14:37:14.714449Z",
"updated_at": "2022-09-04T14:37:14.714469Z",
"structure_string": "Y2 Mg2 Se6\n1.0\n6.913099 0.059370 2.091139\n-3.226581 6.114216 2.091139\n0.041449 0.069412 6.482840\nY Mg Se\n2 2 6\ndirect\n0.772381 0.772381 0.206369 Y\n0.227620 0.227620 0.793631 Y\n0.329781 0.670220 -0.000000 Mg\n0.670220 0.329781 0.000000 Mg\n0.188994 0.879157 0.222574 Se\n0.811007 0.120844 0.777426 Se\n0.120844 0.811007 0.777426 Se\n0.879156 0.188993 0.222574 Se\n0.593711 0.593711 0.701190 Se\n0.406289 0.406289 0.298810 Se\n",
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"volume": 273.2631343994656,
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"formula_full": "Y2 Mg2 Se6",
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"spacegroup": 12
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{
"id": "jvasp-1139",
"created_at": "2022-09-04T14:37:13.204152Z",
"updated_at": "2022-09-04T14:37:13.204191Z",
"structure_string": "La2 Al2 O6\n1.0\n4.667327 -0.006649 2.682654\n1.549169 4.402733 2.682654\n-0.009401 -0.006649 5.383353\nLa Al O\n2 2 6\ndirect\n0.750001 0.749999 0.749998 La\n0.250000 0.250000 0.249999 La\n0.500001 0.499999 0.499999 Al\n0.000000 0.000000 0.000000 Al\n0.285049 0.749999 0.214950 O\n0.750001 0.214951 0.285048 O\n0.214952 0.285048 0.749999 O\n0.714952 0.249999 0.785047 O\n0.785050 0.714951 0.249999 O\n0.250001 0.785048 0.714950 O\n",
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"density_atomic": 0.0902162595304116,
"volume": 110.8447640375628,
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"formula_full": "La2 Al2 O6",
"formula_reduced": "LaAlO3",
"formula_anonymous": "ABC3",
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"spacegroup": 167
},
{
"id": "jvasp-58376",
"created_at": "2022-09-04T14:37:27.479662Z",
"updated_at": "2022-09-04T14:37:27.479683Z",
"structure_string": "Zn6 As4\n1.0\n5.956945 0.000000 0.000000\n0.000000 5.956945 0.000000\n0.000000 0.000000 5.956945\nZn As\n6 4\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.250000 0.250000 0.250000 As\n0.750001 0.250000 0.750001 As\n0.750001 0.750001 0.250000 As\n0.250000 0.750001 0.750001 As\n",
"nsites": 10,
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"volume": 211.3833473819746,
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"formula_full": "Zn6 As4",
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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",
"nsites": 10,
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"volume": 151.39629813069288,
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{
"id": "jvasp-10702",
"created_at": "2022-09-04T14:37:14.560102Z",
"updated_at": "2022-09-04T14:37:14.560129Z",
"structure_string": "Ba2 Pr1 Sb1 O6\n1.0\n5.320699 0.000000 3.071907\n1.773566 5.016403 3.071907\n0.000000 0.000000 6.143814\nBa Pr Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750000 0.750000 Ba\n0.500001 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Sb\n0.231498 0.768502 0.768503 O\n0.231498 0.768502 0.231497 O\n0.768503 0.231497 0.768503 O\n0.231497 0.231497 0.768503 O\n0.768503 0.231497 0.231497 O\n0.768504 0.768502 0.231498 O\n",
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"volume": 163.9831290121832,
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"formula_full": "Ba2 Pr1 Sb1 O6",
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"spacegroup": 225
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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",
"nsites": 10,
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"density_atomic": 0.038928000566415356,
"volume": 256.8845009889199,
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"formula_full": "Na2 Li1 Er1 Cl6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-50909",
"created_at": "2022-09-04T14:37:14.183531Z",
"updated_at": "2022-09-04T14:37:14.183559Z",
"structure_string": "Li4 Cu2 S4\n1.0\n5.530687 0.016785 0.005750\n-0.016471 5.530597 0.005296\n-0.010353 -0.009722 5.802619\nLi Cu S\n4 2 4\ndirect\n0.497726 0.497308 0.237402 Li\n0.997367 0.997692 0.237402 Li\n0.496835 0.497277 0.737451 Li\n0.997338 0.996755 0.737450 Li\n0.497387 -0.002672 0.737261 Cu\n0.497394 -0.002667 0.237482 Cu\n0.730630 0.230572 0.487720 S\n0.730450 0.764113 0.987409 S\n0.264170 0.230390 0.987393 S\n0.264098 0.764041 0.487084 S\n",
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