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{
"id": "jvasp-90543",
"created_at": "2022-09-04T14:36:01.250884Z",
"updated_at": "2022-09-04T14:36:01.250911Z",
"structure_string": "La2 Mo1 O6\n1.0\n4.855738 -0.141857 2.495874\n1.461454 4.632760 2.495873\n-0.199546 -0.141857 5.455984\nLa Mo O\n2 1 6\ndirect\n0.742040 0.742040 0.742040 La\n0.257959 0.257959 0.257959 La\n0.000000 0.000000 0.000000 Mo\n0.328082 0.791211 0.132247 O\n0.791211 0.132246 0.328082 O\n0.132247 0.328082 0.791211 O\n0.671917 0.208788 0.867752 O\n0.867753 0.671917 0.208788 O\n0.208788 0.867752 0.671917 O\n",
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{
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"created_at": "2022-09-04T14:37:13.809816Z",
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"structure_string": "La2 Mo1 O6\n1.0\n4.163790 0.000556 -1.065656\n-0.273235 4.154795 -1.065656\n0.002414 0.002577 8.666842\nLa Mo O\n2 1 6\ndirect\n0.180100 0.180100 0.359813 La\n0.820000 0.820001 0.640181 La\n0.499937 0.499937 -0.000001 Mo\n0.334408 0.798260 0.133023 O\n0.201609 0.201609 0.866914 O\n0.798258 0.334410 0.133024 O\n0.665527 0.665530 0.867045 O\n0.750097 0.250069 0.499998 O\n0.250068 0.750098 0.499999 O\n",
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"spacegroup": 121
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{
"id": "jvasp-119703",
"created_at": "2022-09-04T14:38:51.912168Z",
"updated_at": "2022-09-04T14:38:51.912187Z",
"structure_string": "La4 Mo2 O12\n1.0\n6.289488 0.000000 0.000000\n-0.000000 4.716588 2.917108\n0.000000 0.060953 9.085675\nLa Mo O\n4 2 12\ndirect\n0.587916 0.783512 0.251418 La\n0.087916 0.216488 0.248582 La\n0.912084 0.783512 0.751418 La\n0.412084 0.216488 0.748582 La\n0.500000 0.500000 0.000000 Mo\n0.000000 0.500000 0.500000 Mo\n0.148169 0.159703 0.547764 O\n0.648169 0.840297 0.952235 O\n0.733194 0.293577 0.571074 O\n0.944837 0.601193 0.266701 O\n0.555163 0.601193 0.766701 O\n0.351831 0.159703 0.047764 O\n0.851831 0.840297 0.452235 O\n0.233193 0.706423 0.928926 O\n0.266807 0.706423 0.428926 O\n0.055163 0.398807 0.733299 O\n0.766807 0.293577 0.071074 O\n0.444837 0.398807 0.233299 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 5.812309148412751,
"density_atomic": 0.0670621987130914,
"volume": 268.40754322727224,
"volume_molar": 8.97993336866899,
"formula_full": "La4 Mo2 O12",
"formula_reduced": "La2MoO6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.837719655555556,
"spacegroup": 14
},
{
"id": "jvasp-110316",
"created_at": "2022-09-04T14:38:18.120935Z",
"updated_at": "2022-09-04T14:38:18.120959Z",
"structure_string": "La2 Mo1 O6\n1.0\n4.158532 0.000406 -7.594160\n-0.271907 4.149634 -7.594160\n-0.000380 -0.000406 8.658213\nLa Mo O\n2 1 6\ndirect\n0.679818 0.679819 -0.000001 La\n0.320180 0.320181 -0.000000 La\n0.000000 0.000000 0.000000 Mo\n0.298615 0.834313 -0.000001 O\n0.701383 0.701383 0.535695 O\n0.834312 0.298617 -0.000000 O\n0.165687 0.165687 0.464302 O\n0.749999 0.250000 0.499999 O\n0.249999 0.749999 0.499998 O\n",
"nsites": 9,
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"elements": [
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"density": 5.221641588341129,
"density_atomic": 0.06024709919318419,
"volume": 149.38478566646373,
"volume_molar": 9.995735629843054,
"formula_full": "La2 Mo1 O6",
"formula_reduced": "La2MoO6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.837400766666667,
"spacegroup": 121
},
{
"id": "jvasp-104889",
"created_at": "2022-09-04T14:36:58.927024Z",
"updated_at": "2022-09-04T14:36:58.927037Z",
"structure_string": "La2 Ni1 Mo1 O6\n1.0\n4.852346 -0.000000 2.801503\n1.617449 4.574836 2.801503\n-0.000000 -0.000000 5.603006\nLa Ni Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 La\n0.750001 0.750001 0.749999 La\n0.500000 0.500000 0.499999 Ni\n0.000000 0.000000 0.000000 Mo\n0.752291 0.247710 0.247709 O\n0.247710 0.752291 0.752290 O\n0.247710 0.752291 0.247709 O\n0.752291 0.247710 0.752290 O\n0.247710 0.247710 0.752291 O\n0.752291 0.752291 0.247708 O\n",
"nsites": 10,
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"density": 7.05499988538131,
"density_atomic": 0.0803991804004976,
"volume": 124.37937737905236,
"volume_molar": 7.490301182178133,
"formula_full": "La2 Ni1 Mo1 O6",
"formula_reduced": "La2NiMoO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-101173",
"created_at": "2022-09-04T14:36:39.992725Z",
"updated_at": "2022-09-04T14:36:39.992751Z",
"structure_string": "La1 Y1 Mn2 Si2\n1.0\n3.981124 -0.000000 0.000000\n0.000000 3.981124 0.000000\n-0.000000 -0.000000 7.368951\nLa Y Mn Si\n1 1 2 2\ndirect\n0.500000 0.500000 0.339406 La\n0.000000 0.000000 0.689429 Y\n0.500000 0.000000 0.993848 Mn\n-0.000000 0.500000 0.993848 Mn\n0.500000 0.500000 0.806378 Si\n0.000000 0.000000 0.177091 Si\n",
"nsites": 6,
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],
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"volume": 116.79307102951087,
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"formula_full": "La1 Y1 Mn2 Si2",
"formula_reduced": "LaY(MnSi)2",
"formula_anonymous": "ABC2D2",
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"spacegroup": 99
},
{
"id": "jvasp-15513",
"created_at": "2022-09-04T14:36:47.954753Z",
"updated_at": "2022-09-04T14:36:47.954776Z",
"structure_string": "La1 Mn2 Si2\n1.0\n3.782463 0.000000 -1.367587\n-0.494464 3.750004 -1.367587\n0.046907 0.053499 6.044283\nLa Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.250001 0.749999 0.499999 Mn\n0.750000 0.250000 0.499999 Mn\n0.630216 0.630215 0.260431 Si\n0.369785 0.369784 0.739568 Si\n",
"nsites": 5,
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"elements": [
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],
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"density": 5.868612854743804,
"density_atomic": 0.05794608297340729,
"volume": 86.28710938571307,
"volume_molar": 10.392662369885624,
"formula_full": "La1 Mn2 Si2",
"formula_reduced": "La(MnSi)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-109728",
"created_at": "2022-09-04T14:38:47.397786Z",
"updated_at": "2022-09-04T14:38:47.397801Z",
"structure_string": "La2 Mn1 Sb4\n1.0\n4.493026 0.000000 0.000000\n0.000000 4.493026 0.000000\n0.000000 0.000000 10.076132\nLa Mn Sb\n2 1 4\ndirect\n0.500000 0.000000 0.754511 La\n-0.000000 0.500000 0.245489 La\n0.500000 0.500000 -0.000000 Mn\n0.500000 0.000000 0.136146 Sb\n-0.000000 0.500000 0.863853 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.692362613679921,
"density_atomic": 0.03441330061702248,
"volume": 203.40972456845543,
"volume_molar": 17.49945704720098,
"formula_full": "La2 Mn1 Sb4",
"formula_reduced": "La2MnSb4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.250303091625616,
"spacegroup": 115
},
{
"id": "jvasp-109724",
"created_at": "2022-09-04T14:37:56.073520Z",
"updated_at": "2022-09-04T14:37:56.073541Z",
"structure_string": "La1 Pr1 Mn4 Si4\n1.0\n3.997506 0.000000 0.000000\n0.000000 3.997506 0.000000\n-0.000000 0.000000 10.580778\nLa Pr Mn Si\n1 1 4 4\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Pr\n-0.000000 0.500000 0.252038 Mn\n0.500000 0.000000 0.747962 Mn\n0.500000 0.000000 0.252038 Mn\n-0.000000 0.500000 0.747962 Mn\n0.500000 0.500000 0.131360 Si\n0.000000 0.000000 0.626848 Si\n0.000000 0.000000 0.373152 Si\n0.500000 0.500000 0.868641 Si\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.009507491353037,
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"volume": 169.08140613016405,
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"formula_full": "La1 Pr1 Mn4 Si4",
"formula_reduced": "LaPr(MnSi)4",
"formula_anonymous": "ABC4D4",
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},
{
"id": "jvasp-106330",
"created_at": "2022-09-04T14:38:18.167972Z",
"updated_at": "2022-09-04T14:38:18.167992Z",
"structure_string": "Sr1 La1 Ti1 Mn1 O6\n1.0\n4.803870 -0.004819 2.717787\n1.582759 4.535644 2.717787\n-0.006793 -0.004819 5.519374\nSr La Ti Mn O\n1 1 1 1 6\ndirect\n0.749995 0.749993 0.749994 Sr\n0.250635 0.250634 0.250635 La\n0.000771 0.000771 0.000771 Ti\n0.499998 0.499997 0.499997 Mn\n0.202935 0.751509 0.294342 O\n0.751511 0.294341 0.202935 O\n0.294342 0.202934 0.751510 O\n0.247727 0.692422 0.809670 O\n0.692423 0.809669 0.247727 O\n0.809671 0.247726 0.692422 O\n",
"nsites": 10,
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"formula_full": "Sr1 La1 Ti1 Mn1 O6",
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"formula_anonymous": "ABCDE6",
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"spacegroup": 146
},
{
"id": "jvasp-101692",
"created_at": "2022-09-04T14:36:34.537668Z",
"updated_at": "2022-09-04T14:36:34.537691Z",
"structure_string": "Sr1 La1 Mn1 O4\n1.0\n3.715569 -0.000000 1.075185\n-0.311130 3.702520 1.075185\n0.022149 0.024088 6.881084\nSr La Mn O\n1 1 1 4\ndirect\n0.358469 0.358469 0.283062 Sr\n0.641632 0.641633 0.716736 La\n0.996963 0.996963 0.006076 Mn\n0.504676 0.004676 0.990648 O\n0.004675 0.504676 0.990648 O\n0.165254 0.165254 0.669491 O\n0.828331 0.828331 0.343339 O\n",
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],
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"density": 6.072290416002309,
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"volume": 94.47039554250415,
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"formula_full": "Sr1 La1 Mn1 O4",
"formula_reduced": "SrLaMnO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-119453",
"created_at": "2022-09-04T14:38:33.539159Z",
"updated_at": "2022-09-04T14:38:33.539177Z",
"structure_string": "Sr1 La2 Mn3 O9\n1.0\n5.478227 0.002254 -0.003991\n-2.741843 4.744774 -0.003044\n0.002905 0.002923 6.703669\nSr La Mn O\n1 2 3 9\ndirect\n0.000003 0.999994 -0.000001 Sr\n0.666656 0.333317 0.330727 La\n0.333350 0.666674 0.669273 La\n0.666681 0.333336 0.834811 Mn\n0.333328 0.666653 0.165190 Mn\n0.000004 -0.000002 0.500000 Mn\n0.830822 0.661599 0.660704 O\n0.169190 0.338400 0.339301 O\n0.830830 0.169251 0.660669 O\n0.169182 0.830746 0.339330 O\n0.338475 0.169254 0.660638 O\n0.661536 0.830742 0.339362 O\n0.500003 0.499991 0.000004 O\n0.000001 0.499991 0.000002 O\n0.500002 -0.000010 -0.000004 O\n",
"nsites": 15,
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"formula_full": "Sr1 La2 Mn3 O9",
"formula_reduced": "SrLa2Mn3O9",
"formula_anonymous": "AB2C3D9",
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}
]
}