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{
"id": "mp-768763",
"created_at": "2022-09-04T14:39:30.924306Z",
"structure_string": "Li8 Al2 Cr6 O16\n1.0\n4.381435 2.529623 0.000907\n1.461220 0.843636 4.856801\n5.859217 -10.148464 0.000000\nLi Al Cr O\n8 2 6 16\ndirect\n0.500008 0.000001 0.124997 Li\n0.500004 0.999998 0.624996 Li\n0.500003 0.999995 0.374994 Li\n0.500004 0.000007 0.874994 Li\n0.000001 0.000004 0.001302 Li\n0.000004 0.999995 0.501306 Li\n0.999998 0.999998 0.248682 Li\n0.000004 0.999999 0.748685 Li\n0.999978 0.500000 0.124998 Al\n0.000007 0.499998 0.625006 Al\n0.999940 0.500002 0.875017 Cr\n0.500052 0.500028 0.501144 Cr\n0.500033 0.499996 0.248861 Cr\n0.000072 0.499946 0.375005 Cr\n0.499859 0.500046 0.001161 Cr\n0.499994 0.499968 0.748840 Cr\n0.245824 0.720076 0.125014 O\n0.245838 0.720059 0.624994 O\n0.754156 0.279957 0.125006 O\n0.754177 0.279938 0.624996 O\n0.260069 0.728407 0.374993 O\n0.260076 0.728425 0.874989 O\n0.739926 0.271581 0.374992 O\n0.739924 0.271614 0.874995 O\n0.234312 0.278879 0.004779 O\n0.234316 0.278879 0.504773 O\n0.234313 0.278873 0.245233 O\n0.234319 0.278878 0.745232 O\n0.765701 0.721114 0.004777 O\n0.765698 0.721117 0.504772 O\n0.765692 0.721110 0.245236 O\n0.765703 0.721111 0.745232 O\n",
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"spacegroup": 10
},
{
"id": "mp-1234204",
"created_at": "2022-09-04T14:39:36.704227Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.148666 2.630391 4.946145\n4.785708 -1.959090 5.752910\n4.088947 2.156671 -6.340248\nMg Al H O\n1 4 12 12\ndirect\n0.789872 0.119270 0.419899 Mg\n0.397860 0.815248 0.261056 Al\n0.545919 0.154780 0.709809 Al\n0.944959 0.670729 0.599101 Al\n0.042194 0.344854 0.347228 Al\n0.010565 0.032676 0.781770 H\n0.933654 0.990394 0.188206 H\n0.638707 0.499324 0.922884 H\n0.340189 0.442297 0.122851 H\n0.155554 0.703891 0.446417 H\n0.171399 0.437042 0.789673 H\n0.254152 0.142418 0.226036 H\n0.626170 0.827092 0.691524 H\n0.543274 0.745945 0.042147 H\n0.404202 0.229558 0.942314 H\n0.161957 0.248035 0.869843 H\n0.812744 0.591884 0.803696 H\n0.871363 0.906762 0.588990 O\n0.065923 0.093551 0.391667 O\n0.508519 0.415096 0.712186 O\n0.488360 0.581956 0.250942 O\n0.002904 0.604136 0.382689 O\n0.989789 0.420956 0.577837 O\n0.447401 0.088908 0.371147 O\n0.439081 0.866857 0.543727 O\n0.407214 0.819706 0.010803 O\n0.586565 0.208084 0.992303 O\n0.994365 0.234553 0.065440 O\n0.948829 0.708372 0.872494 O\n",
"nsites": 29,
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"elements": [
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],
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"density": 2.4040717783833316,
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"volume": 232.3022268269204,
"volume_molar": 4.823988651079872,
"formula_full": "Mg1 Al4 H12 O12",
"formula_reduced": "MgAl4(HO)12",
"formula_anonymous": "AB4C12D12",
"energy": -173.42367614,
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"spacegroup": 1
},
{
"id": "mp-1233919",
"created_at": "2022-09-04T14:40:00.485469Z",
"structure_string": "Ca1 Sc4 Si4 O14\n1.0\n6.575008 0.738827 5.002583\n2.888243 5.952701 5.002583\n1.044859 0.738827 8.195415\nCa Sc Si O\n1 4 4 14\ndirect\n0.251040 0.251040 0.251040 Ca\n0.971193 0.504258 0.971193 Sc\n0.504258 0.971193 0.971193 Sc\n0.971193 0.971193 0.504258 Sc\n0.013371 0.013371 0.013371 Sc\n0.528762 0.036514 0.528762 Si\n0.036514 0.528762 0.528762 Si\n0.528762 0.528762 0.036514 Si\n0.495391 0.495391 0.495391 Si\n0.427012 0.818605 0.818605 O\n0.164567 0.575222 0.575222 O\n0.818605 0.427012 0.818605 O\n0.818605 0.818605 0.427012 O\n0.381296 0.381296 0.820033 O\n0.381296 0.820033 0.381296 O\n0.207589 0.592826 0.207589 O\n0.575222 0.164567 0.575222 O\n0.101493 0.101493 0.101493 O\n0.868163 0.868163 0.868163 O\n0.820033 0.381296 0.381296 O\n0.575222 0.575222 0.164567 O\n0.207589 0.207589 0.592826 O\n0.592826 0.207589 0.207589 O\n",
"nsites": 23,
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"elements": [
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],
"chemical_system": "Ca-O-Sc-Si",
"density": 3.5201003778232196,
"density_atomic": 0.08765471463862474,
"volume": 262.39318780310225,
"volume_molar": 6.870298745284335,
"formula_full": "Ca1 Sc4 Si4 O14",
"formula_reduced": "CaSc4(Si2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -192.01542814,
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"updated_at": "2021-11-28T01:34:45.575000Z",
"spacegroup": 160
},
{
"id": "mp-1517357",
"created_at": "2022-09-04T14:39:58.658518Z",
"structure_string": "Sr2 Ce1 Ni1 O6\n1.0\n-0.000000 -4.058975 -4.058975\n4.058975 0.000000 -4.058975\n4.058975 -4.058975 -0.000000\nSr Ce Ni O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Ni\n0.731675 0.268325 0.268325 O\n0.268325 0.731675 0.731675 O\n0.731675 0.268325 0.731675 O\n0.268325 0.731675 0.268325 O\n0.731675 0.731675 0.268325 O\n0.268325 0.268325 0.731675 O\n",
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"elements": [
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],
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"density": 5.835931007545351,
"density_atomic": 0.07476887997984881,
"volume": 133.74548345107124,
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"formula_full": "Sr2 Ce1 Ni1 O6",
"formula_reduced": "Sr2CeNiO6",
"formula_anonymous": "ABC2D6",
"energy": -71.26067291999999,
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"updated_at": "2021-11-28T01:34:42.317000Z",
"spacegroup": 225
},
{
"id": "mp-1523297",
"created_at": "2022-09-04T14:41:02.385194Z",
"structure_string": "K1 La1 Mg1 W1 O6\n1.0\n-0.000000 -3.996435 -3.996435\n3.996435 0.000000 -3.996435\n3.996435 -3.996435 0.000000\nK La Mg W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n-0.000000 -0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 W\n0.742869 0.257131 0.257131 O\n0.257131 0.742869 0.742869 O\n0.742869 0.257131 0.742869 O\n0.257131 0.742869 0.257131 O\n0.742869 0.742869 0.257131 O\n0.257131 0.257131 0.742869 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.271604469264034,
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"volume": 127.65806493078323,
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"formula_full": "K1 La1 Mg1 W1 O6",
"formula_reduced": "KLaMgWO6",
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"spacegroup": 216
},
{
"id": "mp-22516",
"created_at": "2022-09-04T14:41:03.645526Z",
"structure_string": "Na3 Co1 N6 O12\n1.0\n6.442917 -0.012557 2.171330\n1.555666 6.252299 2.171330\n-0.016097 -0.012557 6.798941\nN O Na Co\n6 12 3 1\ndirect\n0.806070 0.171548 0.806069 N\n0.806070 0.806069 0.171548 N\n0.171548 0.806069 0.806069 N\n0.828452 0.193930 0.193931 N\n0.193930 0.828452 0.193931 N\n0.193930 0.193930 0.828451 N\n0.724104 0.724103 0.087998 O\n0.087997 0.724103 0.724104 O\n0.912003 0.275897 0.275896 O\n0.724103 0.087997 0.724103 O\n0.234558 0.628723 0.234558 O\n0.275896 0.275897 0.912003 O\n0.628723 0.234559 0.234558 O\n0.371278 0.765442 0.765441 O\n0.765442 0.371277 0.765442 O\n0.765442 0.765442 0.371277 O\n0.275897 0.912002 0.275896 O\n0.234558 0.234559 0.628723 O\n0.735880 0.735880 0.735880 Na\n0.264120 0.264120 0.264121 Na\n0.500001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Co\n",
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"elements": [
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{
"id": "mp-569098",
"created_at": "2022-09-04T14:39:58.538750Z",
"structure_string": "Rb4 Na44 W16 N48\n1.0\n11.765668 0.000000 0.000000\n0.000000 12.266772 0.000000\n0.000000 0.000000 12.592647\nRb Na W N\n4 44 16 48\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.131135 0.554878 0.235902 Na\n0.868865 0.445122 0.764098 Na\n0.631135 0.945122 0.235902 Na\n0.631135 0.445122 0.264098 Na\n0.779198 0.189169 0.672045 Na\n0.257105 0.375720 0.405976 Na\n0.757105 0.624280 0.094024 Na\n0.279198 0.310831 0.672045 Na\n0.382839 0.020770 0.268758 Na\n0.449982 0.740782 0.378027 Na\n0.368865 0.054878 0.764098 Na\n0.949982 0.259218 0.121973 Na\n0.882839 0.979230 0.231242 Na\n0.117161 0.020770 0.768758 Na\n0.757105 0.124280 0.405976 Na\n0.742895 0.124280 0.905976 Na\n0.550018 0.259218 0.621973 Na\n0.131135 0.054878 0.264098 Na\n0.949982 0.759218 0.378027 Na\n0.242895 0.875720 0.594024 Na\n0.220802 0.810831 0.327955 Na\n0.617161 0.479230 0.768758 Na\n0.000000 0.000000 0.000000 Na\n0.257105 0.875720 0.094024 Na\n0.050018 0.740782 0.878027 Na\n0.742895 0.624280 0.594024 Na\n0.117161 0.520770 0.731242 Na\n0.449982 0.240782 0.121973 Na\n0.279198 0.810831 0.827955 Na\n0.500000 0.500000 0.000000 Na\n0.242895 0.375720 0.905976 Na\n0.382839 0.520770 0.231242 Na\n0.000000 0.500000 0.500000 Na\n0.368865 0.554878 0.735902 Na\n0.500000 0.000000 0.500000 Na\n0.617161 0.979230 0.731242 Na\n0.720802 0.189169 0.172045 Na\n0.550018 0.759218 0.878027 Na\n0.868865 0.945122 0.735902 Na\n0.882839 0.479230 0.268758 Na\n0.220802 0.310831 0.172045 Na\n0.720802 0.689169 0.327955 Na\n0.779198 0.689169 0.827955 Na\n0.050018 0.240782 0.621973 Na\n0.990045 0.738039 0.636104 W\n0.734419 0.383221 0.991826 W\n0.734419 0.883221 0.508174 W\n0.009955 0.261961 0.363896 W\n0.990045 0.238039 0.863896 W\n0.234419 0.616779 0.508174 W\n0.490045 0.261961 0.863896 W\n0.509955 0.738039 0.136104 W\n0.765581 0.383221 0.491826 W\n0.509955 0.238039 0.363896 W\n0.265581 0.616779 0.008174 W\n0.009955 0.761961 0.136104 W\n0.490045 0.761961 0.636104 W\n0.265581 0.116779 0.491826 W\n0.765581 0.883221 0.008174 W\n0.234419 0.116779 0.991826 W\n0.067483 0.342654 0.788445 N\n0.271335 0.604617 0.367542 N\n0.271283 0.480348 0.069626 N\n0.228665 0.104617 0.632458 N\n0.144670 0.199310 0.425991 N\n0.855330 0.300690 0.925991 N\n0.771335 0.895383 0.367542 N\n0.567483 0.157346 0.788445 N\n0.055608 0.873006 0.225515 N\n0.728665 0.895383 0.867542 N\n0.728717 0.519652 0.930374 N\n0.944392 0.626994 0.725515 N\n0.932517 0.657346 0.211555 N\n0.728665 0.395383 0.632458 N\n0.914189 0.312649 0.480336 N\n0.585811 0.812649 0.519664 N\n0.271335 0.104617 0.132458 N\n0.067483 0.842654 0.711555 N\n0.228717 0.480348 0.569626 N\n0.355330 0.199310 0.925991 N\n0.228717 0.980348 0.930374 N\n0.228665 0.604617 0.867542 N\n0.585811 0.312649 0.980336 N\n0.914189 0.812649 0.019664 N\n0.644670 0.300690 0.425991 N\n0.085811 0.687351 0.519664 N\n0.271283 0.980348 0.430374 N\n0.444392 0.373006 0.774485 N\n0.771283 0.019652 0.069626 N\n0.144670 0.699310 0.074009 N\n0.414189 0.687351 0.019664 N\n0.855330 0.800690 0.574009 N\n0.085811 0.187351 0.980336 N\n0.444392 0.873006 0.725515 N\n0.932517 0.157346 0.288445 N\n0.355330 0.699310 0.574009 N\n0.728717 0.019652 0.569626 N\n0.555608 0.126994 0.274485 N\n0.432517 0.342654 0.288445 N\n0.055608 0.373006 0.274485 N\n0.414189 0.187351 0.480336 N\n0.555608 0.626994 0.225515 N\n0.771335 0.395383 0.132458 N\n0.644670 0.800690 0.074009 N\n0.944392 0.126994 0.774485 N\n0.567483 0.657346 0.711555 N\n0.432517 0.842654 0.211555 N\n0.771283 0.519652 0.430374 N\n",
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"formula_full": "Rb4 Na44 W16 N48",
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"spacegroup": 61
},
{
"id": "mp-1020610",
"created_at": "2022-09-04T14:40:12.410374Z",
"structure_string": "Zn8 Si4 O16\n1.0\n4.997373 0.000000 0.000000\n0.000000 5.109753 0.000000\n0.000000 0.000000 10.432361\nZn Si O\n8 4 16\ndirect\n0.496349 0.055474 0.163360 Zn\n0.996349 0.444526 0.836640 Zn\n0.503651 0.555474 0.336640 Zn\n0.003651 0.944526 0.663360 Zn\n0.503651 0.944526 0.836640 Zn\n0.003651 0.555474 0.163360 Zn\n0.496349 0.444526 0.663360 Zn\n0.996349 0.055474 0.336640 Zn\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.701202 0.287599 0.450961 O\n0.201202 0.212401 0.549039 O\n0.298798 0.787599 0.049039 O\n0.798798 0.712401 0.950961 O\n0.298798 0.712401 0.549039 O\n0.798798 0.787599 0.450961 O\n0.701202 0.212401 0.950961 O\n0.201202 0.287599 0.049039 O\n0.385379 0.955356 0.341605 O\n0.885379 0.544644 0.658395 O\n0.614621 0.455356 0.158395 O\n0.114621 0.044644 0.841605 O\n0.614621 0.044644 0.658395 O\n0.114621 0.455356 0.341605 O\n0.385379 0.544644 0.841605 O\n0.885379 0.955356 0.158395 O\n",
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