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{
"id": "mp-1203394",
"created_at": "2022-09-04T14:43:52.814275Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n-0.003357 0.000000 5.056360\n8.352571 0.000000 -0.418812\n0.000000 13.141366 0.000000\nLi Mn P O\n8 4 8 28\ndirect\n0.227007 0.837701 0.854823 Li\n0.727007 0.337701 0.645177 Li\n0.772993 0.162299 0.145177 Li\n0.272993 0.662299 0.354823 Li\n0.811227 0.851124 0.696584 Li\n0.311227 0.351124 0.803416 Li\n0.188773 0.148876 0.303416 Li\n0.688773 0.648876 0.196584 Li\n0.769767 0.140723 0.870702 Mn\n0.269767 0.640723 0.629298 Mn\n0.230233 0.859277 0.129298 Mn\n0.730233 0.359277 0.370702 Mn\n0.811108 0.542730 0.809566 P\n0.311108 0.042730 0.690434 P\n0.188892 0.457270 0.190434 P\n0.688892 0.957270 0.309566 P\n0.734862 0.777536 0.970512 P\n0.234862 0.277536 0.529488 P\n0.265138 0.222464 0.029488 P\n0.765138 0.722464 0.470512 P\n0.587163 0.758322 0.070736 O\n0.087163 0.258322 0.429264 O\n0.412837 0.241678 0.929264 O\n0.912837 0.741678 0.570736 O\n0.606987 0.891194 0.894559 O\n0.106987 0.391194 0.605441 O\n0.393013 0.108806 0.105441 O\n0.893013 0.608806 0.394559 O\n0.031180 0.820512 0.984149 O\n0.531180 0.320512 0.515851 O\n0.968820 0.179488 0.015851 O\n0.468820 0.679488 0.484149 O\n0.706881 0.598844 0.919260 O\n0.206881 0.098844 0.580740 O\n0.293119 0.401156 0.080740 O\n0.793119 0.901156 0.419260 O\n0.567696 0.523167 0.738770 O\n0.067696 0.023167 0.761230 O\n0.432304 0.476833 0.261230 O\n0.932304 0.976833 0.238770 O\n0.015139 0.672300 0.772422 O\n0.515139 0.172300 0.727578 O\n0.984861 0.327700 0.227578 O\n0.484861 0.827700 0.272422 O\n0.932673 0.380529 0.823894 O\n0.432673 0.880529 0.676106 O\n0.067327 0.619471 0.176106 O\n0.567327 0.119471 0.323894 O\n",
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"formula_full": "Li8 Mn4 P8 O28",
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"updated_at": "2021-11-28T01:36:22.190000Z",
"spacegroup": 14
},
{
"id": "mp-1192376",
"created_at": "2022-09-04T14:43:52.817872Z",
"structure_string": "Ba12 Al4 As12\n1.0\n3.465925 -10.068803 0.000000\n3.465925 10.068803 0.000000\n0.000000 0.000000 13.509327\nBa Al As\n12 4 12\ndirect\n0.830537 0.830537 0.346891 Ba\n0.169463 0.169463 0.653109 Ba\n0.669463 0.669463 0.846891 Ba\n0.330537 0.330537 0.153109 Ba\n0.864259 0.511747 0.130034 Ba\n0.488253 0.135741 0.869966 Ba\n0.988253 0.635741 0.630034 Ba\n0.364259 0.011747 0.369966 Ba\n0.135741 0.488253 0.869966 Ba\n0.511747 0.864259 0.130034 Ba\n0.011747 0.364259 0.369966 Ba\n0.635741 0.988253 0.630034 Ba\n0.082656 0.917344 0.000000 Al\n0.582656 0.417344 0.500000 Al\n0.917344 0.082656 0.000000 Al\n0.417344 0.582656 0.500000 Al\n0.797079 0.797079 0.096092 As\n0.202921 0.202921 0.903908 As\n0.702921 0.702921 0.596092 As\n0.297079 0.297079 0.403908 As\n0.035102 0.346953 0.117802 As\n0.653047 0.964898 0.882198 As\n0.153047 0.464898 0.617802 As\n0.535102 0.846953 0.382198 As\n0.964898 0.653047 0.882198 As\n0.346953 0.035102 0.117802 As\n0.846953 0.535102 0.382198 As\n0.464898 0.153047 0.617802 As\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Al-As-Ba",
"density": 4.6756078694065435,
"density_atomic": 0.029695956411975793,
"volume": 942.8893150148939,
"volume_molar": 20.2793292004274,
"formula_full": "Ba12 Al4 As12",
"formula_reduced": "Ba3AlAs3",
"formula_anonymous": "AB3C3",
"energy": -123.23991181,
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"spacegroup": 64
},
{
"id": "mp-1196607",
"created_at": "2022-09-04T14:43:52.421909Z",
"structure_string": "Na2 In2 I8 O24\n1.0\n5.084520 0.000000 0.000000\n0.000000 7.315483 0.000000\n0.000000 3.080431 15.536806\nNa In I O\n2 2 8 24\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.905942 0.667089 0.163674 I\n0.405942 0.332911 0.336326 I\n0.094058 0.332911 0.836326 I\n0.594058 0.667089 0.663674 I\n0.992234 0.181137 0.137319 I\n0.492234 0.818863 0.362681 I\n0.007766 0.818863 0.862681 I\n0.507766 0.181137 0.637319 I\n0.672179 0.744335 0.072841 O\n0.172179 0.255665 0.427159 O\n0.327821 0.255665 0.927159 O\n0.827821 0.744335 0.572841 O\n0.802197 0.830824 0.231543 O\n0.302197 0.169176 0.268457 O\n0.197803 0.169176 0.768457 O\n0.697803 0.830824 0.731543 O\n0.726591 0.451144 0.206652 O\n0.226591 0.548856 0.293348 O\n0.273409 0.548856 0.793348 O\n0.773409 0.451144 0.706652 O\n0.739586 0.198748 0.050260 O\n0.239586 0.801252 0.449740 O\n0.260414 0.801252 0.949740 O\n0.760414 0.198748 0.550260 O\n0.208398 0.002750 0.103556 O\n0.708398 0.997250 0.396444 O\n0.791602 0.997250 0.896444 O\n0.291602 0.002750 0.603556 O\n0.153898 0.397458 0.091198 O\n0.653898 0.602542 0.408802 O\n0.846102 0.602542 0.908802 O\n0.346102 0.397458 0.591198 O\n",
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"elements": [
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"In",
"I",
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],
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"density": 4.812457525080687,
"density_atomic": 0.062294225753543216,
"volume": 577.90267981543,
"volume_molar": 9.667253565082586,
"formula_full": "Na2 In2 I8 O24",
"formula_reduced": "NaIn(IO3)4",
"formula_anonymous": "ABC4D12",
"energy": -180.09228972,
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"updated_at": "2021-11-28T01:36:22.383000Z",
"spacegroup": 14
},
{
"id": "mp-29588",
"created_at": "2022-09-04T14:43:52.826555Z",
"structure_string": "Nd3 B2 N4\n1.0\n-1.778494 3.154214 5.426650\n1.778494 -3.154214 5.426650\n1.778494 3.154214 -5.426650\nNd B N\n3 2 4\ndirect\n0.701828 0.201828 0.500000 Nd\n0.298172 0.798172 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.356963 0.500000 0.856963 B\n0.643037 0.500000 0.143037 B\n0.362743 0.618956 0.743787 N\n0.875169 0.618956 0.256213 N\n0.124831 0.381044 0.743787 N\n0.637257 0.381044 0.256213 N\n",
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"volume": 121.76861397408373,
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"formula_full": "Nd3 B2 N4",
"formula_reduced": "Nd3(BN2)2",
"formula_anonymous": "A2B3C4",
"energy": -74.1193124,
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"updated_at": "2021-11-28T01:36:18.995000Z",
"spacegroup": 71
},
{
"id": "mp-1188912",
"created_at": "2022-09-04T14:43:52.475200Z",
"structure_string": "Cd2 I4 O14\n1.0\n0.095449 -0.160192 -7.033285\n6.350912 -0.182466 -3.167135\n-2.503102 -7.326939 1.640103\nCd I O\n2 4 14\ndirect\n0.664833 0.704756 0.376972 Cd\n0.335167 0.295244 0.623028 Cd\n0.829926 0.648331 0.837207 I\n0.170074 0.351669 0.162793 I\n0.816181 0.134472 0.354924 I\n0.183819 0.865528 0.645076 I\n0.122680 0.491110 0.879643 O\n0.877320 0.508890 0.120357 O\n0.771019 0.923095 0.002511 O\n0.228981 0.076905 0.997489 O\n0.869904 0.712308 0.643035 O\n0.130096 0.287692 0.356965 O\n0.905053 0.233433 0.592873 O\n0.094947 0.766567 0.407127 O\n0.608371 0.399541 0.325301 O\n0.391629 0.600459 0.674699 O\n0.618955 0.055331 0.403864 O\n0.381045 0.944669 0.596136 O\n0.400924 0.745672 0.130525 O\n0.599076 0.254328 0.869475 O\n",
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],
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"density": 4.832537697899539,
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"volume": 328.6455142929073,
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"formula_full": "Cd2 I4 O14",
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{
"id": "mp-16974",
"created_at": "2022-09-04T14:43:52.849282Z",
"structure_string": "Sr2 V12 O22\n1.0\n5.832962 0.000000 0.000000\n-2.916481 5.051494 0.000000\n0.000000 0.000000 13.162318\nSr V O\n2 12 22\ndirect\n0.666667 0.333333 0.754193 Sr\n0.333333 0.666667 0.254193 Sr\n0.333333 0.666667 0.759135 V\n0.666667 0.333333 0.259135 V\n0.000000 0.000000 0.859004 V\n0.000000 0.000000 0.359004 V\n0.000000 0.000000 0.653616 V\n0.000000 0.000000 0.153616 V\n0.496747 0.503253 0.507567 V\n0.993494 0.496747 0.007567 V\n0.503253 0.006506 0.007567 V\n0.496747 0.993494 0.507567 V\n0.006506 0.503253 0.507567 V\n0.503253 0.496747 0.007567 V\n0.333333 0.666667 0.921871 O\n0.666667 0.333333 0.421871 O\n0.333333 0.666667 0.597529 O\n0.666667 0.333333 0.097529 O\n0.848369 0.151631 0.257082 O\n0.696738 0.848369 0.757082 O\n0.151631 0.303262 0.757082 O\n0.848369 0.696738 0.257082 O\n0.303262 0.151631 0.257082 O\n0.151631 0.848369 0.757082 O\n0.828966 0.171034 0.925599 O\n0.657933 0.828966 0.425599 O\n0.171034 0.342067 0.425599 O\n0.828966 0.657933 0.925599 O\n0.172188 0.827812 0.087970 O\n0.344375 0.172188 0.587970 O\n0.827812 0.655625 0.587970 O\n0.172188 0.344375 0.087970 O\n0.655625 0.827812 0.087970 O\n0.827812 0.172188 0.587970 O\n0.171034 0.828966 0.425599 O\n0.342067 0.171034 0.925599 O\n",
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{
"id": "mp-1195550",
"created_at": "2022-09-04T14:43:53.963199Z",
"structure_string": "K8 Ce4 P8 O32\n1.0\n11.033896 0.000000 0.000000\n0.000000 7.831175 0.000000\n0.000000 4.522719 8.615979\nK Ce P O\n8 4 8 32\ndirect\n0.370966 0.149250 0.956173 K\n0.129034 0.149250 0.456173 K\n0.629034 0.850750 0.043827 K\n0.870966 0.850750 0.543827 K\n0.386003 0.335739 0.540620 K\n0.113997 0.335739 0.040620 K\n0.613997 0.664261 0.459380 K\n0.886003 0.664261 0.959380 K\n0.360520 0.745113 0.780424 Ce\n0.139480 0.745113 0.280424 Ce\n0.639480 0.254887 0.219576 Ce\n0.860520 0.254887 0.719576 Ce\n0.359464 0.935943 0.353246 P\n0.140536 0.935943 0.853246 P\n0.640536 0.064057 0.646754 P\n0.859464 0.064057 0.146754 P\n0.631010 0.464804 0.864335 P\n0.868990 0.464804 0.364335 P\n0.368990 0.535196 0.135665 P\n0.131010 0.535196 0.635665 P\n0.243481 0.033369 0.255713 O\n0.256519 0.033369 0.755713 O\n0.756519 0.966631 0.744287 O\n0.743481 0.966631 0.244287 O\n0.353931 0.939114 0.512166 O\n0.146069 0.939114 0.012166 O\n0.646069 0.060886 0.487834 O\n0.853931 0.060886 0.987834 O\n0.476069 0.036051 0.263009 O\n0.023931 0.036051 0.763009 O\n0.523931 0.963949 0.736991 O\n0.976069 0.963949 0.236991 O\n0.353513 0.726825 0.376094 O\n0.146487 0.726825 0.876094 O\n0.646487 0.273175 0.623906 O\n0.853513 0.273175 0.123906 O\n0.649314 0.547319 0.981193 O\n0.850686 0.547319 0.481193 O\n0.350686 0.452681 0.018807 O\n0.149314 0.452681 0.518807 O\n0.747591 0.489120 0.768114 O\n0.752409 0.489120 0.268114 O\n0.252409 0.510880 0.231886 O\n0.247591 0.510880 0.731886 O\n0.523015 0.568678 0.752735 O\n0.976985 0.568678 0.252735 O\n0.476985 0.431322 0.247265 O\n0.023015 0.431322 0.747265 O\n0.601915 0.248751 0.973596 O\n0.898085 0.248751 0.473596 O\n0.398085 0.751249 0.026404 O\n0.101915 0.751249 0.526404 O\n",
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{
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