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{
"id": "mp-1234059",
"created_at": "2022-09-04T14:40:57.651721Z",
"structure_string": "Rb2 Ba8 Ca1 Sb6 O2\n1.0\n8.527998 -0.239706 -3.930963\n-2.181038 8.247865 -3.930963\n0.055410 0.069913 10.687426\nRb Ba Ca Sb O\n2 8 1 6 2\ndirect\n0.983771 0.007667 0.000000 Rb\n0.507667 0.483771 0.000000 Rb\n0.495192 0.684099 0.698835 Ba\n0.184099 0.995192 0.698835 Ba\n0.796357 0.985265 0.301165 Ba\n0.969915 0.469915 0.594318 Ba\n0.485265 0.296357 0.301165 Ba\n0.741627 0.241627 0.731059 Ba\n0.010568 0.510568 0.268941 Ba\n0.375598 0.875598 0.405682 Ba\n0.154982 0.654982 0.000000 Ca\n0.842174 0.657947 0.000000 Sb\n0.611418 0.111418 0.000000 Sb\n0.157947 0.342174 0.000000 Sb\n0.386081 0.886081 0.000000 Sb\n0.249137 0.249137 0.500000 Sb\n0.749137 0.749137 0.500000 Sb\n0.741644 0.241644 0.491363 O\n0.250280 0.750280 0.508637 O\n",
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{
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"formula_full": "Nb1 Ga1 Sn2 O6",
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"updated_at": "2021-11-28T01:36:01.733000Z",
"spacegroup": 225
},
{
"id": "mp-1210334",
"created_at": "2022-09-04T14:43:03.516627Z",
"structure_string": "Nd4 N8 Cl20\n1.0\n0.000000 0.000000 -10.242059\n0.000000 -8.333170 0.000000\n-9.807860 0.000000 0.000000\nNd N Cl\n4 8 20\ndirect\n0.550022 0.750000 0.968684 Nd\n0.449978 0.250000 0.031316 Nd\n0.050022 0.250000 0.531316 Nd\n0.949978 0.750000 0.468684 Nd\n0.451845 0.412477 0.594659 N\n0.548155 0.587523 0.405341 N\n0.951845 0.587523 0.905341 N\n0.548155 0.912477 0.405341 N\n0.048155 0.412477 0.094659 N\n0.451845 0.087523 0.594659 N\n0.048155 0.087523 0.094659 N\n0.951845 0.912477 0.905341 N\n0.416927 0.750000 0.741109 Cl\n0.583073 0.250000 0.258891 Cl\n0.916927 0.250000 0.758891 Cl\n0.083073 0.750000 0.241109 Cl\n0.646273 0.447949 0.929126 Cl\n0.353727 0.552051 0.070874 Cl\n0.146273 0.552051 0.570874 Cl\n0.353727 0.947949 0.070874 Cl\n0.853727 0.447949 0.429126 Cl\n0.646273 0.052051 0.929126 Cl\n0.853727 0.052051 0.429126 Cl\n0.146273 0.947949 0.570874 Cl\n0.000646 0.750000 0.958028 Cl\n0.999354 0.250000 0.041972 Cl\n0.500646 0.250000 0.541972 Cl\n0.499354 0.750000 0.458028 Cl\n0.788763 0.750000 0.735813 Cl\n0.211237 0.250000 0.264187 Cl\n0.288763 0.250000 0.764187 Cl\n0.711237 0.750000 0.235813 Cl\n",
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"formula_full": "Nd4 N8 Cl20",
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"energy": -138.62477719,
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},
{
"id": "mp-1520140",
"created_at": "2022-09-04T14:42:59.288517Z",
"structure_string": "Sr1 Mg1 Sn1 W1 O6\n1.0\n-0.000000 -4.012705 -4.012705\n4.012705 -0.000000 -4.012705\n4.012705 -4.012705 -0.000000\nSr Mg Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 -0.000000 Mg\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.742649 0.257351 0.257351 O\n0.257351 0.742649 0.742649 O\n0.742649 0.257351 0.742649 O\n0.257351 0.742649 0.257351 O\n0.742649 0.742649 0.257351 O\n0.257351 0.257351 0.742649 O\n",
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"elements": [
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],
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"density": 6.559622057141325,
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"volume": 129.22355811020665,
"volume_molar": 7.782024564477041,
"formula_full": "Sr1 Mg1 Sn1 W1 O6",
"formula_reduced": "SrMgSnWO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:35:57.485000Z",
"spacegroup": 216
},
{
"id": "mp-8880",
"created_at": "2022-09-04T14:43:07.951804Z",
"structure_string": "Al2 P2\n1.0\n1.942774 -3.364984 0.000000\n1.942774 3.364984 0.000000\n0.000000 0.000000 6.381572\nAl P\n2 2\ndirect\n0.333333 0.666667 0.000064 Al\n0.666667 0.333333 0.500064 Al\n0.333333 0.666667 0.374936 P\n0.666667 0.333333 0.874936 P\n",
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"elements": [
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"density_atomic": 0.04793989029592962,
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"formula_full": "Al2 P2",
"formula_reduced": "AlP",
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},
{
"id": "mp-14128",
"created_at": "2022-09-04T14:42:59.446932Z",
"structure_string": "K4 Hf2 F12\n1.0\n5.835963 3.323471 0.000000\n-5.835963 3.323471 0.000000\n0.000000 0.013575 6.965729\nK Hf F\n4 2 12\ndirect\n0.673728 0.358759 0.997454 K\n0.641241 0.326272 0.502546 K\n0.358759 0.673728 0.497454 K\n0.326272 0.641241 0.002546 K\n0.951997 0.048003 0.750000 Hf\n0.048003 0.951997 0.250000 Hf\n0.068242 0.873787 0.955602 F\n0.126213 0.931758 0.544398 F\n0.931758 0.126213 0.044398 F\n0.873787 0.068242 0.455602 F\n0.379826 0.997311 0.228185 F\n0.002689 0.620174 0.271815 F\n0.300230 0.274358 0.778272 F\n0.725642 0.699770 0.721728 F\n0.699770 0.725642 0.221728 F\n0.274358 0.300230 0.278272 F\n0.997311 0.379826 0.728185 F\n0.620174 0.002689 0.771815 F\n",
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"elements": [
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"volume": 270.20973612411416,
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"formula_full": "K4 Hf2 F12",
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{
"id": "mp-13658",
"created_at": "2022-09-04T14:43:07.632239Z",
"structure_string": "Rb2 N2 O6\n1.0\n4.997331 0.000000 0.000000\n0.000000 5.643449 0.000000\n0.000000 0.000000 5.885722\nRb N O\n2 2 6\ndirect\n0.600329 0.500000 0.000000 Rb\n0.399671 0.000000 0.500000 Rb\n0.010451 0.000000 0.000000 N\n0.989549 0.500000 0.500000 N\n0.884250 0.000000 0.186974 O\n0.884250 0.000000 0.813026 O\n0.734586 0.500000 0.500000 O\n0.265414 0.000000 0.000000 O\n0.115750 0.500000 0.313026 O\n0.115750 0.500000 0.686974 O\n",
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{
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"structure_string": "Au4 I12 N4\n1.0\n10.079424 0.000000 0.000000\n0.000000 7.625739 0.000000\n0.000000 7.450421 10.396990\nAu I N\n4 12 4\ndirect\n0.000000 0.000000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n0.348350 0.238682 0.538782 I\n0.651650 0.761318 0.461218 I\n0.848350 0.761318 0.961218 I\n0.151650 0.238682 0.038782 I\n0.044743 0.361762 0.751607 I\n0.955257 0.638238 0.248393 I\n0.544743 0.638238 0.748393 I\n0.455257 0.361762 0.251607 I\n0.355654 0.815826 0.967860 I\n0.644346 0.184174 0.032140 I\n0.855654 0.184174 0.532140 I\n0.144346 0.815826 0.467860 I\n0.615953 0.177631 0.748252 N\n0.384047 0.822369 0.251748 N\n0.115953 0.822369 0.751748 N\n0.884047 0.177631 0.248252 N\n",
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{
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"structure_string": "Te4 Xe1 O4 F20\n1.0\n5.710998 0.000000 0.000000\n-0.191448 8.845129 0.000000\n-1.455020 -3.603511 9.814529\nTe Xe O F\n4 1 4 20\ndirect\n0.262566 0.099574 0.741097 Te\n0.737434 0.900426 0.258903 Te\n0.227027 0.392621 0.251827 Te\n0.772973 0.607379 0.748173 Te\n0.000000 0.000000 0.000000 Xe\n0.764417 0.033342 0.148976 O\n0.235583 0.966658 0.851024 O\n0.262853 0.169818 0.149901 O\n0.737147 0.830182 0.850099 O\n0.131646 0.270812 0.864315 F\n0.868354 0.729188 0.135685 F\n0.084310 0.335433 0.379968 F\n0.915690 0.664567 0.620032 F\n0.301302 0.228902 0.637157 F\n0.698698 0.771098 0.362843 F\n0.927951 0.385615 0.148820 F\n0.072049 0.614385 0.851180 F\n0.609211 0.068930 0.384252 F\n0.390789 0.931070 0.615748 F\n0.371440 0.464514 0.131874 F\n0.628560 0.535486 0.868126 F\n0.526688 0.401472 0.352777 F\n0.473312 0.598528 0.647223 F\n0.042354 0.969339 0.357125 F\n0.957646 0.030661 0.642875 F\n0.431508 0.823712 0.162926 F\n0.568492 0.176288 0.837074 F\n0.194377 0.607222 0.352921 F\n0.805623 0.392778 0.647079 F\n",
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{
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{
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{
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}