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{
"id": "mp-1076363",
"created_at": "2022-09-04T14:40:55.586210Z",
"structure_string": "K5 Na3 Ta1 Nb7 O24\n1.0\n5.711581 5.711782 0.000000\n-5.711581 5.711782 0.000000\n0.000000 0.000435 8.076500\nK Na Ta Nb O\n5 3 1 7 24\ndirect\n0.749960 0.749960 0.749948 K\n0.749951 0.250040 0.749945 K\n0.250040 0.749951 0.749945 K\n0.250046 0.250046 0.749939 K\n0.250039 0.250039 0.250049 K\n0.750014 0.750014 0.249985 Na\n0.750014 0.249984 0.249984 Na\n0.249984 0.750014 0.249984 Na\n0.999633 0.999633 0.001102 Ta\n0.999645 0.999645 0.498966 Nb\n0.999651 0.500340 0.001059 Nb\n0.999649 0.500355 0.498934 Nb\n0.500340 0.999651 0.001059 Nb\n0.500355 0.999649 0.498934 Nb\n0.500355 0.500355 0.001058 Nb\n0.500354 0.500354 0.498944 Nb\n0.751034 0.999863 0.002026 O\n0.750059 0.999872 0.497987 O\n0.750058 0.500127 0.002019 O\n0.750013 0.500128 0.497973 O\n0.248930 0.999040 0.001229 O\n0.249936 0.999043 0.498790 O\n0.249937 0.500954 0.001214 O\n0.249984 0.500959 0.498782 O\n0.999863 0.751034 0.002026 O\n0.999872 0.750059 0.497987 O\n0.999040 0.248930 0.001229 O\n0.999043 0.249936 0.498790 O\n0.500127 0.750058 0.002019 O\n0.500128 0.750013 0.497973 O\n0.500954 0.249937 0.001214 O\n0.500959 0.249984 0.498782 O\n0.999866 0.999866 0.751102 O\n0.999065 0.999065 0.249002 O\n0.999871 0.500126 0.750067 O\n0.999068 0.500928 0.249946 O\n0.500126 0.999871 0.750067 O\n0.500928 0.999068 0.249946 O\n0.500127 0.500127 0.750013 O\n0.500935 0.500935 0.249984 O\n",
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],
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"formula_full": "K5 Na3 Ta1 Nb7 O24",
"formula_reduced": "K5Na3TaNb7O24",
"formula_anonymous": "AB3C5D7E24",
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"updated_at": "2021-11-28T01:34:56.676000Z",
"spacegroup": 8
},
{
"id": "mp-20476",
"created_at": "2022-09-04T14:40:16.065698Z",
"structure_string": "In2 Cu1 O4\n1.0\n-1.921753 1.921753 5.673775\n1.921753 -1.921753 5.673775\n1.921753 1.921753 -5.673775\nIn Cu O\n2 1 4\ndirect\n0.346614 0.346614 0.000000 In\n0.653386 0.653386 0.000000 In\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 7,
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],
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"density": 7.07633700944431,
"density_atomic": 0.08351621505135923,
"volume": 83.81605890179856,
"volume_molar": 7.210744352215457,
"formula_full": "In2 Cu1 O4",
"formula_reduced": "In2CuO4",
"formula_anonymous": "AB2C4",
"energy": -39.53231905,
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"updated_at": "2021-11-28T01:34:56.675000Z",
"spacegroup": 139
},
{
"id": "mp-1042380",
"created_at": "2022-09-04T14:40:32.069319Z",
"structure_string": "Sb4 As8 O28\n1.0\n9.546176 0.000000 0.000000\n0.000000 7.409935 0.000000\n0.000000 3.099595 9.392847\nSb As O\n4 8 28\ndirect\n0.931006 0.196344 0.706652 Sb\n0.431006 0.803656 0.793348 Sb\n0.068994 0.803656 0.293348 Sb\n0.568994 0.196344 0.206652 Sb\n0.749748 0.588613 0.750000 As\n0.249748 0.411387 0.750000 As\n0.250252 0.411387 0.250000 As\n0.750252 0.588613 0.250000 As\n0.708010 0.968275 0.962163 As\n0.208010 0.031725 0.537837 As\n0.291990 0.031725 0.037837 As\n0.791990 0.968275 0.462163 As\n0.682478 0.143283 0.041420 O\n0.182478 0.856717 0.458580 O\n0.317522 0.856717 0.958580 O\n0.817522 0.143283 0.541420 O\n0.568317 0.630927 0.730544 O\n0.068317 0.369073 0.769456 O\n0.431683 0.369073 0.269456 O\n0.931683 0.630927 0.230544 O\n0.823690 0.618093 0.890743 O\n0.323690 0.381907 0.609257 O\n0.176310 0.381907 0.109257 O\n0.676310 0.618093 0.390743 O\n0.830107 0.749410 0.588043 O\n0.330107 0.250590 0.911957 O\n0.169893 0.250590 0.411957 O\n0.669893 0.749410 0.088043 O\n0.908024 0.984446 0.326156 O\n0.408024 0.015554 0.173844 O\n0.091976 0.015554 0.673844 O\n0.591976 0.984446 0.826156 O\n0.732212 0.373273 0.214811 O\n0.232212 0.626727 0.285189 O\n0.267788 0.626727 0.785189 O\n0.767788 0.373273 0.714811 O\n0.621480 0.998728 0.393404 O\n0.121480 0.001272 0.106596 O\n0.378520 0.001272 0.606596 O\n0.878520 0.998728 0.893404 O\n",
"nsites": 40,
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"elements": [
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"As",
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],
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"density": 3.8348243074996304,
"density_atomic": 0.06020310735328569,
"volume": 664.4175318936744,
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"formula_full": "Sb4 As8 O28",
"formula_reduced": "SbAs2O7",
"formula_anonymous": "AB2C7",
"energy": -252.99914335,
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"updated_at": "2021-11-28T01:34:56.674000Z",
"spacegroup": 14
},
{
"id": "mp-777904",
"created_at": "2022-09-04T14:40:07.178698Z",
"structure_string": "Li4 Ti6 Cr2 O16\n1.0\n2.947772 -5.105691 0.000000\n2.947772 5.105691 0.000000\n0.000000 0.000000 9.646889\nLi Ti Cr O\n4 6 2 16\ndirect\n0.333333 0.666667 0.892185 Li\n0.000000 0.000000 0.996600 Li\n0.000000 0.000000 0.496600 Li\n0.666667 0.333333 0.392185 Li\n0.169056 0.830944 0.213481 Ti\n0.169056 0.338111 0.213481 Ti\n0.661889 0.830944 0.213481 Ti\n0.338111 0.169056 0.713481 Ti\n0.830944 0.661889 0.713481 Ti\n0.830944 0.169056 0.713481 Ti\n0.333333 0.666667 0.484039 Cr\n0.666667 0.333333 0.984039 Cr\n0.163538 0.836462 0.603512 O\n0.039910 0.519955 0.338358 O\n0.333333 0.666667 0.102901 O\n0.000000 0.000000 0.312207 O\n0.000000 0.000000 0.812207 O\n0.163538 0.327075 0.603512 O\n0.480045 0.960090 0.338358 O\n0.480045 0.519955 0.338358 O\n0.327075 0.163538 0.103512 O\n0.672925 0.836462 0.603512 O\n0.519955 0.480045 0.838358 O\n0.519955 0.039910 0.838358 O\n0.666667 0.333333 0.602901 O\n0.836462 0.672925 0.103512 O\n0.960090 0.480045 0.838358 O\n0.836462 0.163538 0.103512 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.8597049285069165,
"density_atomic": 0.09642559724220089,
"volume": 290.37932666022147,
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"formula_full": "Li4 Ti6 Cr2 O16",
"formula_reduced": "Li2Ti3CrO8",
"formula_anonymous": "AB2C3D8",
"energy": -238.43952502,
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"spacegroup": 186
},
{
"id": "mp-680291",
"created_at": "2022-09-04T14:40:33.078823Z",
"structure_string": "Ba60 Fe28 S100\n1.0\n9.616609 0.000000 0.000000\n0.000000 12.757111 0.000000\n0.000000 0.000000 42.303239\nBa Fe S\n60 28 100\ndirect\n0.250000 0.514784 0.586621 Ba\n0.750000 0.080338 0.314225 Ba\n0.015381 0.778037 0.784825 Ba\n0.250000 0.956199 0.476161 Ba\n0.974472 0.158558 0.014842 Ba\n0.515381 0.278037 0.715175 Ba\n0.530143 0.394079 0.315403 Ba\n0.530143 0.105921 0.815403 Ba\n0.987127 0.656518 0.891286 Ba\n0.015381 0.721963 0.284825 Ba\n0.496470 0.296629 0.906315 Ba\n0.469857 0.894079 0.184597 Ba\n0.030143 0.605921 0.684597 Ba\n0.484619 0.721963 0.284825 Ba\n0.750000 0.498832 0.225316 Ba\n0.512873 0.843482 0.391286 Ba\n0.987127 0.843482 0.391286 Ba\n0.525528 0.341442 0.514842 Ba\n0.503530 0.703371 0.093685 Ba\n0.750000 0.043801 0.523839 Ba\n0.003530 0.296629 0.906315 Ba\n0.012873 0.343482 0.108714 Ba\n0.250000 0.919662 0.685775 Ba\n0.996470 0.703371 0.093685 Ba\n0.750000 0.485216 0.413379 Ba\n0.750000 0.001168 0.725316 Ba\n0.487127 0.156518 0.608714 Ba\n0.250000 0.501168 0.774684 Ba\n0.525528 0.158558 0.014842 Ba\n0.515381 0.221963 0.215175 Ba\n0.025528 0.841442 0.985158 Ba\n0.025528 0.658558 0.485158 Ba\n0.969857 0.394079 0.315403 Ba\n0.474472 0.841442 0.985158 Ba\n0.512873 0.656518 0.891286 Ba\n0.750000 0.456199 0.023839 Ba\n0.030143 0.894079 0.184597 Ba\n0.250000 0.998832 0.274684 Ba\n0.250000 0.558109 0.387788 Ba\n0.750000 0.014784 0.913379 Ba\n0.484619 0.778037 0.784825 Ba\n0.750000 0.058109 0.112212 Ba\n0.469857 0.605921 0.684597 Ba\n0.487127 0.343482 0.108714 Ba\n0.250000 0.543801 0.976161 Ba\n0.984619 0.278037 0.715175 Ba\n0.974472 0.341442 0.514842 Ba\n0.503530 0.796629 0.593685 Ba\n0.996470 0.796629 0.593685 Ba\n0.984619 0.221963 0.215175 Ba\n0.250000 0.580338 0.185775 Ba\n0.003530 0.203371 0.406315 Ba\n0.250000 0.985216 0.086621 Ba\n0.750000 0.441891 0.612212 Ba\n0.474472 0.658558 0.485158 Ba\n0.250000 0.941891 0.887788 Ba\n0.750000 0.419662 0.814225 Ba\n0.012873 0.156518 0.608714 Ba\n0.969857 0.105921 0.815403 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"nsites": 188,
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"elements": [
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"formula_full": "Ba60 Fe28 S100",
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},
{
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