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{
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{
"id": "jvasp-58197",
"created_at": "2022-09-04T14:37:32.158331Z",
"updated_at": "2022-09-04T14:37:32.158353Z",
"structure_string": "Ca2 Mn8 O12\n1.0\n3.110238 0.000000 0.000000\n-1.555119 5.065912 -0.000000\n0.000000 -0.000000 15.280355\nCa Mn O\n2 8 12\ndirect\n0.663555 0.327111 0.750000 Ca\n0.336445 0.672889 0.250000 Ca\n0.862613 0.725229 0.042722 Mn\n0.409449 0.818897 0.634169 Mn\n0.137385 0.274770 0.957277 Mn\n0.590551 0.181103 0.365832 Mn\n0.862613 0.725229 0.457277 Mn\n0.137385 0.274770 0.542722 Mn\n0.590551 0.181103 0.134168 Mn\n0.409449 0.818897 0.865831 Mn\n0.780306 0.560613 0.577598 O\n0.219693 0.439388 0.422401 O\n0.219693 0.439388 0.077598 O\n0.780306 0.560613 0.922402 O\n0.050381 0.100760 0.653915 O\n0.499999 0.000000 0.500000 O\n0.949620 0.899240 0.153915 O\n0.050381 0.100760 0.846085 O\n0.499999 0.000000 0.000000 O\n0.330680 0.661361 0.750000 O\n0.949620 0.899240 0.346085 O\n0.669318 0.338637 0.250000 O\n",
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"formula_full": "Ca2 Mn8 O12",
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"spacegroup": 63
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{
"id": "jvasp-112013",
"created_at": "2022-09-04T14:38:41.016630Z",
"updated_at": "2022-09-04T14:38:41.016653Z",
"structure_string": "Zn1 H2 C3 O4\n1.0\n4.431990 -0.361678 1.841441\n2.182701 4.167497 -0.057615\n0.177126 -0.262143 5.810729\nZn H C O\n1 2 3 4\ndirect\n0.178622 0.751172 0.602752 Zn\n0.376347 0.497211 0.019623 H\n0.296552 0.211793 0.197742 H\n0.864378 0.632112 0.303217 C\n0.200039 0.388496 0.099801 C\n0.156777 0.235162 0.891204 C\n0.606046 0.631325 0.290210 O\n0.844412 0.818293 0.478853 O\n0.119495 0.980225 0.916877 O\n0.155468 0.352779 0.698685 O\n",
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"nelements": 4,
"elements": [
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],
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"density_atomic": 0.09137681821531964,
"volume": 109.4369468680347,
"volume_molar": 6.5904469838394615,
"formula_full": "Zn1 H2 C3 O4",
"formula_reduced": "ZnH2C3O4",
"formula_anonymous": "AB2C3D4",
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"spacegroup": 1
},
{
"id": "jvasp-85686",
"created_at": "2022-09-04T14:36:02.609312Z",
"updated_at": "2022-09-04T14:36:02.609326Z",
"structure_string": "Na2 Zn1 H4 Se2 O10\n1.0\n5.718319 -0.007489 -1.803163\n-2.683877 6.545901 -1.110686\n-0.083518 0.000340 5.584505\nNa Zn H Se O\n2 1 4 2 10\ndirect\n0.723696 0.247627 0.346428 Na\n0.276303 0.752372 0.653573 Na\n0.000000 0.000000 0.000000 Zn\n0.871276 0.607841 0.853496 H\n0.128723 0.392159 0.146505 H\n0.154422 0.701474 0.078377 H\n0.845577 0.298526 0.921624 H\n0.661036 0.758760 0.324090 Se\n0.338963 0.241240 0.675911 Se\n0.641580 0.371568 0.716348 O\n0.358419 0.628432 0.283653 O\n0.175180 0.389574 0.655124 O\n0.824819 0.610425 0.344877 O\n0.652523 0.862777 0.070823 O\n0.773256 0.954916 0.594958 O\n0.347476 0.137223 0.929177 O\n0.037084 0.727898 0.925720 O\n0.226743 0.045083 0.405042 O\n0.962915 0.272102 0.074280 O\n",
"nsites": 19,
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"elements": [
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"O"
],
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"density": 3.460433143321408,
"density_atomic": 0.09137174130133432,
"volume": 207.94175233390828,
"volume_molar": 6.590813170715023,
"formula_full": "Na2 Zn1 H4 Se2 O10",
"formula_reduced": "Na2ZnH4(SeO5)2",
"formula_anonymous": "AB2C2D4E10",
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"spacegroup": 2
},
{
"id": "jvasp-121108",
"created_at": "2022-09-04T14:38:54.328414Z",
"updated_at": "2022-09-04T14:38:54.328438Z",
"structure_string": "Hf1 Zn1 O2\n1.0\n1.485713 0.857777 5.725299\n-1.485713 0.857777 5.725299\n-0.000000 -1.715554 5.725299\nHf Zn O\n1 1 2\ndirect\n0.500002 0.500002 0.499996 Hf\n0.000000 0.000000 0.000000 Zn\n0.258652 0.258652 0.258649 O\n0.741352 0.741352 0.741343 O\n",
"nsites": 4,
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"elements": [
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],
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"density": 10.464984552704514,
"density_atomic": 0.0913694999371378,
"volume": 43.77828490636371,
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"formula_full": "Hf1 Zn1 O2",
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"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-119062",
"created_at": "2022-09-04T14:38:50.539138Z",
"updated_at": "2022-09-04T14:38:50.539162Z",
"structure_string": "Mg4 Ti8 O16\n1.0\n6.006263 -0.000000 0.000000\n0.000000 6.006263 0.000000\n-0.000000 -0.000000 8.494736\nMg Ti O\n4 8 16\ndirect\n0.250003 0.749997 0.750000 Mg\n0.749997 0.250003 0.250000 Mg\n0.249997 0.249997 0.500000 Mg\n0.750003 0.750003 -0.000000 Mg\n0.999954 0.250005 0.874999 Ti\n0.000046 0.749995 0.374999 Ti\n0.750005 0.500045 0.624999 Ti\n0.249995 0.499954 0.124999 Ti\n0.749995 0.000046 0.625001 Ti\n0.500045 0.750005 0.375001 Ti\n0.499954 0.249995 0.875002 Ti\n0.250005 0.999954 0.125001 Ti\n0.749957 0.484020 0.867015 O\n0.484020 0.749957 0.132985 O\n0.515979 0.250043 0.632986 O\n0.015979 0.249957 0.117015 O\n0.984020 0.750042 0.617015 O\n0.250043 0.515979 0.367015 O\n0.484021 0.249965 0.117004 O\n0.015979 0.749964 0.132996 O\n0.250035 0.984021 0.367004 O\n0.749964 0.015979 0.867004 O\n0.249965 0.484021 0.882997 O\n0.750035 0.515979 0.382996 O\n0.750042 0.984020 0.382985 O\n0.984021 0.250035 0.632997 O\n0.515979 0.750035 0.617004 O\n0.249957 0.015979 0.882986 O\n",
"nsites": 28,
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"O"
],
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"density_atomic": 0.09136912269849187,
"volume": 306.4492595862712,
"volume_molar": 6.591002060808231,
"formula_full": "Mg4 Ti8 O16",
"formula_reduced": "MgTi2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-102848",
"created_at": "2022-09-04T14:36:53.259278Z",
"updated_at": "2022-09-04T14:36:53.259304Z",
"structure_string": "Li1 Fe1 F4\n1.0\n4.628993 0.042218 0.000000\n-0.221132 4.623901 0.000000\n-0.000000 -0.000000 3.066839\nLi Fe F\n1 1 4\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Fe\n0.793894 0.793895 -0.000000 F\n0.694384 0.305616 0.500000 F\n0.206105 0.206106 -0.000000 F\n0.305616 0.694384 0.500000 F\n",
"nsites": 6,
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"elements": [
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"F"
],
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"density": 3.509129181622185,
"density_atomic": 0.0913641541045804,
"volume": 65.67126964402333,
"volume_molar": 6.591360494737059,
"formula_full": "Li1 Fe1 F4",
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"formula_anonymous": "ABC4",
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"spacegroup": 65
},
{
"id": "jvasp-35720",
"created_at": "2022-09-04T14:37:31.628279Z",
"updated_at": "2022-09-04T14:37:31.628308Z",
"structure_string": "Cr1 Fe2 Si1\n1.0\n2.797383 2.797383 -0.000000\n2.797383 0.000000 -2.797383\n0.000000 2.797383 -2.797383\nCr Fe Si\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.749999 0.749999 0.749999 Fe\n0.250000 0.250000 0.250000 Fe\n0.499999 0.499999 0.499999 Si\n",
"nsites": 4,
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],
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"density": 7.273569611626563,
"density_atomic": 0.09136380995728437,
"volume": 43.78101134212916,
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"formula_full": "Cr1 Fe2 Si1",
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"spacegroup": 225
},
{
"id": "jvasp-99194",
"created_at": "2022-09-04T14:36:32.639329Z",
"updated_at": "2022-09-04T14:36:32.639350Z",
"structure_string": "Al8 Si4 O20\n1.0\n5.290964 0.060637 0.645096\n-1.275523 7.981473 -2.659840\n0.897797 -0.253950 8.471036\nAl Si O\n8 4 20\ndirect\n0.783678 0.830006 0.313056 Al\n0.262331 0.993532 0.944225 Al\n0.672051 0.190027 0.808338 Al\n0.327950 0.809973 0.191663 Al\n0.875973 0.817931 0.670764 Al\n0.737670 0.006468 0.055776 Al\n0.124027 0.182069 0.329237 Al\n0.216323 0.169994 0.686945 Al\n0.576906 0.392120 0.574395 Si\n0.011504 0.455156 0.674076 Si\n0.423094 0.607880 0.425606 Si\n0.988497 0.544844 0.325925 Si\n0.878484 0.295997 0.509752 O\n0.788143 0.574299 0.686833 O\n0.909784 0.041167 0.678297 O\n0.211858 0.425701 0.313168 O\n0.950268 0.872052 0.878943 O\n0.649448 0.770021 0.515416 O\n0.680760 0.463415 0.380140 O\n0.090216 0.958833 0.321704 O\n0.319241 0.536585 0.619861 O\n0.411559 0.846781 0.991253 O\n0.121516 0.704003 0.490249 O\n0.499059 0.331198 0.752534 O\n0.500941 0.668802 0.247467 O\n0.049732 0.127948 0.121057 O\n0.375744 0.040675 0.748949 O\n0.350552 0.229979 0.484585 O\n0.588441 0.153219 0.008748 O\n0.008532 0.646729 0.193728 O\n-0.008531 0.353270 0.806272 O\n0.624256 0.959325 0.251052 O\n",
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],
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"density": 3.073021194477671,
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"volume": 350.25207374930966,
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"formula_full": "Al8 Si4 O20",
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"formula_anonymous": "AB2C5",
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"spacegroup": 2
},
{
"id": "jvasp-17625",
"created_at": "2022-09-04T14:37:32.579050Z",
"updated_at": "2022-09-04T14:37:32.579075Z",
"structure_string": "Mn3 Ge1 C1\n1.0\n3.796652 -0.000000 -0.000000\n-0.000000 3.796652 -0.000000\n-0.000000 -0.000000 3.796652\nMn Ge C\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 C\n",
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"formula_anonymous": "ABC3",
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},
{
"id": "jvasp-107392",
"created_at": "2022-09-04T14:36:53.298620Z",
"updated_at": "2022-09-04T14:36:53.298652Z",
"structure_string": "Li2 Mn2 F6\n1.0\n5.136196 -0.000000 0.000000\n-2.568097 4.448076 0.000000\n-0.000000 -0.000000 4.791277\nLi Mn F\n2 2 6\ndirect\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.333334 0.666667 0.750000 Mn\n0.666667 0.333334 0.250000 Mn\n0.309843 0.000000 0.500000 F\n-0.000000 0.309843 0.500000 F\n0.309843 0.309843 -0.000000 F\n0.690158 0.690158 0.500000 F\n-0.000000 0.690158 -0.000000 F\n0.690158 0.000000 -0.000000 F\n",
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],
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"volume": 109.46242544594475,
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"formula_reduced": "LiMnF3",
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"spacegroup": 182
},
{
"id": "jvasp-101683",
"created_at": "2022-09-04T14:36:46.364503Z",
"updated_at": "2022-09-04T14:36:46.364526Z",
"structure_string": "Ti1 Mo1 O4\n1.0\n4.750553 -0.051844 0.000000\n-0.084855 4.750078 0.000000\n0.000000 0.000000 2.911374\nTi Mo O\n1 1 4\ndirect\n0.499999 0.500001 0.499999 Ti\n0.000000 0.000000 0.000000 Mo\n0.207045 0.792954 0.499999 O\n0.792953 0.207047 0.499999 O\n0.300060 0.300061 -0.000000 O\n0.699938 0.699941 -0.000000 O\n",
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"formula_full": "Ti1 Mo1 O4",
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"formula_anonymous": "ABC4",
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"spacegroup": 65
},
{
"id": "jvasp-48071",
"created_at": "2022-09-04T14:38:19.061255Z",
"updated_at": "2022-09-04T14:38:19.061277Z",
"structure_string": "V8 O8 F8\n1.0\n0.000000 5.529881 -0.038370\n4.606296 0.000000 0.000000\n0.000000 -1.136600 -10.306782\nV O F\n8 8 8\ndirect\n0.383825 0.481452 0.140625 V\n0.616175 0.518549 0.859375 V\n0.874212 0.523853 0.607551 V\n0.125788 0.476148 0.392449 V\n0.874212 0.976148 0.107551 V\n0.383825 0.018548 0.640625 V\n0.616175 0.981453 0.359375 V\n0.125788 0.023853 0.892449 V\n0.152580 0.205880 0.055886 O\n0.392766 0.200776 0.807003 O\n0.152580 0.294120 0.555886 O\n0.392766 0.299224 0.307004 O\n0.847420 0.705881 0.444114 O\n0.607234 0.700776 0.692996 O\n0.847420 0.794121 0.944113 O\n0.607234 0.799225 0.192996 O\n0.349653 0.800891 0.456444 F\n0.105828 0.799895 0.709956 F\n0.349653 0.699111 0.956444 F\n0.105828 0.700107 0.209956 F\n0.894172 0.299894 0.790044 F\n0.650347 0.300890 0.043556 F\n0.650347 0.199110 0.543556 F\n0.894172 0.200106 0.290044 F\n",
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],
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"formula_full": "V8 O8 F8",
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"formula_anonymous": "ABC",
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"spacegroup": 14
}
]
}