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{
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{
"id": "jvasp-52579",
"created_at": "2022-09-04T14:36:13.788902Z",
"updated_at": "2022-09-04T14:36:13.788927Z",
"structure_string": "Al10 O15\n1.0\n5.602296 -0.006846 0.040685\n-2.801875 4.872792 0.014162\n-1.493431 -1.249238 9.122689\nAl O\n10 15\ndirect\n0.586550 0.254623 0.123323 Al\n0.904358 -0.013655 0.014375 Al\n0.949167 0.962722 0.310225 Al\n0.482527 0.481788 0.329867 Al\n0.755428 0.872665 0.630820 Al\n0.327566 0.426765 0.823782 Al\n0.398706 0.176795 0.557346 Al\n0.032235 0.520885 0.495282 Al\n0.836389 0.430635 0.825426 Al\n0.322346 0.910797 0.821606 Al\n0.531803 0.271097 0.926566 O\n0.598715 0.066012 0.689631 O\n0.112454 0.559917 0.696486 O\n0.031838 0.784096 0.924497 O\n0.663646 0.337906 0.442976 O\n0.164974 0.851403 0.437154 O\n0.257396 0.147314 0.186560 O\n0.137575 0.071460 0.690788 O\n0.678016 0.827016 0.434659 O\n0.728079 0.607620 0.200913 O\n0.535491 0.779495 0.915516 O\n0.185603 0.327938 0.431141 O\n0.786953 0.099624 0.169735 O\n0.596032 0.526213 0.690971 O\n0.036140 0.288842 0.920347 O\n",
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{
"id": "jvasp-39450",
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"updated_at": "2022-09-04T14:38:03.187083Z",
"structure_string": "Mn4 S6\n1.0\n5.747745 -0.000562 -0.000377\n-2.873376 4.977885 0.000135\n-2.873572 -1.658969 5.292049\nMn S\n4 6\ndirect\n0.684667 0.342333 0.027008 Mn\n0.315334 0.157672 0.472992 Mn\n0.684664 0.842328 0.527009 Mn\n0.315329 0.657666 0.972989 Mn\n0.500005 0.070265 0.250007 S\n0.179739 0.429736 0.249992 S\n0.820251 0.749994 0.250002 S\n0.179747 0.250005 0.749997 S\n0.820257 0.570263 0.750007 S\n0.499994 0.929737 0.749992 S\n",
"nsites": 10,
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"elements": [
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"volume": 151.39961310747105,
"volume_molar": 9.117497811427318,
"formula_full": "Mn4 S6",
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"spacegroup": 167
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{
"id": "jvasp-37346",
"created_at": "2022-09-04T14:38:05.505813Z",
"updated_at": "2022-09-04T14:38:05.505829Z",
"structure_string": "Ti6 O4\n1.0\n5.174365 -0.041520 0.497284\n-2.562928 4.468456 0.281685\n0.481623 -2.204899 4.639924\nTi O\n6 4\ndirect\n0.312117 0.406085 0.250010 Ti\n0.000014 0.750001 0.249992 Ti\n0.687842 0.093924 0.250024 Ti\n0.312157 -0.093925 0.749974 Ti\n-0.000014 0.249999 0.750008 Ti\n0.687881 0.593915 0.749989 Ti\n0.337850 0.668913 -0.000024 O\n0.662190 0.831068 0.500003 O\n0.337809 0.168932 0.499996 O\n0.662149 0.331088 0.000024 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.08949672423201006,
"volume": 111.73593319545573,
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"formula_full": "Ti6 O4",
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"spacegroup": 71
},
{
"id": "jvasp-16362",
"created_at": "2022-09-04T14:38:00.653529Z",
"updated_at": "2022-09-04T14:38:00.653545Z",
"structure_string": "Al3 Cu2\n1.0\n2.073470 -3.591355 0.000000\n2.073470 3.591355 -0.000000\n0.000000 -0.000000 5.074783\nAl Cu\n3 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.650565 Al\n0.666667 0.333333 0.349434 Al\n0.333333 0.666667 0.164831 Cu\n0.666667 0.333333 0.835169 Cu\n",
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"elements": [
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"density": 4.570727320786087,
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"volume": 75.5794217362638,
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"formula_full": "Al3 Cu2",
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"spacegroup": 164
},
{
"id": "jvasp-116940",
"created_at": "2022-09-04T14:38:47.588431Z",
"updated_at": "2022-09-04T14:38:47.588460Z",
"structure_string": "C12 N8\n1.0\n5.080225 -0.000000 0.000000\n0.000000 5.080225 0.000000\n-0.000000 -0.000000 5.080225\nC N\n12 8\ndirect\n0.504668 0.844152 0.155847 C\n0.155847 0.495332 0.155847 C\n0.155847 0.155847 0.495332 C\n0.155847 0.504668 0.844152 C\n0.155847 0.844152 0.504668 C\n0.495332 0.844152 0.844152 C\n0.495332 0.155847 0.155847 C\n0.844152 0.155847 0.504668 C\n0.504668 0.155847 0.844152 C\n0.844152 0.504668 0.155847 C\n0.844152 0.844152 0.495332 C\n0.844152 0.495332 0.844152 C\n0.724890 0.275109 0.275109 N\n0.759100 0.759100 0.240899 N\n0.759100 0.240899 0.759100 N\n0.240899 0.759100 0.759100 N\n0.240899 0.240899 0.240899 N\n0.275109 0.275109 0.724890 N\n0.275109 0.724890 0.275109 N\n0.724890 0.724890 0.724890 N\n",
"nsites": 20,
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"elements": [
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],
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},
{
"id": "jvasp-16862",
"created_at": "2022-09-04T14:38:00.648781Z",
"updated_at": "2022-09-04T14:38:00.648793Z",
"structure_string": "Mn3 N2\n1.0\n2.782694 -0.000000 -0.648226\n-0.151004 2.778594 -0.648226\n0.000610 0.000645 6.299483\nMn N\n3 2\ndirect\n0.668774 0.668773 0.337547 Mn\n0.331226 0.331227 0.662452 Mn\n0.000000 0.000000 0.000000 Mn\n0.840275 0.840275 0.680551 N\n0.159725 0.159725 0.319448 N\n",
"nsites": 5,
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"volume": 48.70978203880872,
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"formula_full": "Mn3 N2",
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"spacegroup": 139
},
{
"id": "jvasp-109810",
"created_at": "2022-09-04T14:38:06.076417Z",
"updated_at": "2022-09-04T14:38:06.076446Z",
"structure_string": "Mn4 O6\n1.0\n4.934602 -0.228184 0.107444\n2.578561 3.458795 2.403288\n-0.122864 -0.104217 5.356064\nMn O\n4 6\ndirect\n0.653555 0.692983 0.960465 Mn\n0.846443 0.307045 0.539535 Mn\n0.153553 0.692961 0.460458 Mn\n0.346448 0.307016 0.039537 Mn\n0.560475 0.500026 0.749983 O\n0.749977 0.810553 0.249980 O\n0.060434 0.189538 0.250003 O\n0.939569 0.810460 0.749995 O\n0.250023 0.189451 0.750018 O\n0.439521 0.499976 0.250016 O\n",
"nsites": 10,
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"elements": [
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"density": 5.467991996929177,
"density_atomic": 0.10428872709875864,
"volume": 95.88764076610377,
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"formula_full": "Mn4 O6",
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"formula_anonymous": "A2B3",
"energy_above_hull": 2.993854996551724,
"spacegroup": 167
},
{
"id": "jvasp-10154",
"created_at": "2022-09-04T14:37:07.777721Z",
"updated_at": "2022-09-04T14:37:07.777740Z",
"structure_string": "K4 Se6\n1.0\n6.464735 -0.025388 -0.000000\n-1.921681 6.172568 0.000000\n0.000000 0.000000 7.566236\nK Se\n4 6\ndirect\n0.098762 0.901238 0.871558 K\n0.901239 0.098762 0.371557 K\n0.584993 0.415008 0.151260 K\n0.415008 0.584992 0.651261 K\n0.788933 0.211068 0.812090 Se\n0.211068 0.788932 0.312090 Se\n0.090068 0.405561 0.001446 Se\n0.909933 0.594439 0.501446 Se\n0.594440 0.909932 0.001446 Se\n0.405561 0.090068 0.501446 Se\n",
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],
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"density": 3.4700046278031995,
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"volume": 301.55406657352415,
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"formula_full": "K4 Se6",
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"formula_anonymous": "A2B3",
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"spacegroup": 36
},
{
"id": "jvasp-20780",
"created_at": "2022-09-04T14:37:07.505212Z",
"updated_at": "2022-09-04T14:37:07.505246Z",
"structure_string": "Rb8 O12\n1.0\n7.523704 0.000000 -2.660031\n-3.761852 6.515718 -2.660031\n-0.000000 -0.000000 7.980093\nRb O\n8 12\ndirect\n0.607472 0.607472 0.607472 Rb\n0.500000 0.000000 0.392528 Rb\n0.000000 0.392528 0.500000 Rb\n0.500000 0.000000 0.892527 Rb\n0.000000 0.892528 0.500000 Rb\n0.892528 0.500000 0.000000 Rb\n0.107472 0.107472 0.107472 Rb\n0.392528 0.500000 0.000000 Rb\n0.750000 0.798628 0.048628 O\n0.750000 0.951373 0.201372 O\n0.250000 0.548628 0.298628 O\n0.201373 0.750000 0.951372 O\n0.951372 0.201372 0.750000 O\n0.250000 0.701373 0.451372 O\n0.701372 0.451372 0.250000 O\n0.798627 0.048628 0.750000 O\n0.048628 0.750000 0.798628 O\n0.451372 0.250000 0.701372 O\n0.548628 0.298628 0.250000 O\n0.298628 0.250000 0.548628 O\n",
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"volume": 391.20278104120945,
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"formula_full": "Rb8 O12",
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"spacegroup": 220
},
{
"id": "jvasp-26180",
"created_at": "2022-09-04T14:38:00.098552Z",
"updated_at": "2022-09-04T14:38:00.098568Z",
"structure_string": "Mo4 As6\n1.0\n3.220460 0.000000 0.648643\n1.409852 6.690157 1.319184\n0.011252 -0.001965 8.263109\nMo As\n4 6\ndirect\n0.247894 0.876811 0.627398 Mo\n0.752104 0.123190 0.372601 Mo\n0.350123 0.433122 0.866630 Mo\n0.649875 0.566879 0.133369 Mo\n0.128337 0.790689 0.952636 As\n0.871662 0.209313 0.047363 As\n0.414357 0.857578 0.313707 As\n0.585642 0.142424 0.686292 As\n0.105590 0.418886 0.369932 As\n0.894408 0.581115 0.630067 As\n",
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"volume": 177.989571049466,
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"spacegroup": 12
},
{
"id": "jvasp-99626",
"created_at": "2022-09-04T14:36:33.079181Z",
"updated_at": "2022-09-04T14:36:33.079211Z",
"structure_string": "Fe4 O6\n1.0\n4.978267 -0.000014 0.000011\n-2.489156 3.638658 -2.312496\n0.000009 0.035642 5.415095\nFe O\n4 6\ndirect\n0.644511 0.289012 0.933529 Fe\n0.355490 0.710990 0.066471 Fe\n0.855509 0.711008 0.566501 Fe\n0.144491 0.288993 0.433500 Fe\n0.440413 0.190407 0.250010 O\n0.559588 0.809594 0.749989 O\n0.749994 0.809586 0.249988 O\n0.250007 0.190414 0.750013 O\n0.059606 0.500009 0.250001 O\n0.940394 0.499992 0.749999 O\n",
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"volume": 98.50030261545555,
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"formula_full": "Fe4 O6",
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"spacegroup": 167
},
{
"id": "jvasp-109143",
"created_at": "2022-09-04T14:38:19.295857Z",
"updated_at": "2022-09-04T14:38:19.295885Z",
"structure_string": "Tb2 Ge3\n1.0\n4.362867 0.000000 0.000000\n-2.181434 3.778354 0.000000\n-0.000000 -0.000000 7.204815\nTb Ge\n2 3\ndirect\n0.666667 0.333333 0.229342 Tb\n0.666667 0.333333 0.770657 Tb\n0.000000 0.000000 0.500000 Ge\n0.333334 0.666666 -0.000000 Ge\n0.333334 0.666666 0.500000 Ge\n",
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],
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"spacegroup": 187
}
]
}