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{
"id": "mp-759221",
"created_at": "2022-09-04T14:39:31.035635Z",
"structure_string": "Li6 Fe8 P6 H24 O38\n1.0\n9.215816 -5.418078 0.000000\n9.215816 5.418078 0.000000\n6.030469 0.000000 8.827246\nLi Fe P H O\n6 8 6 24 38\ndirect\n0.677773 0.063920 0.940828 Li\n0.563920 0.177773 0.440828 Li\n0.940828 0.677773 0.063920 Li\n0.440828 0.563920 0.177773 Li\n0.177773 0.440828 0.563920 Li\n0.063920 0.940828 0.677773 Li\n0.978000 0.007758 0.305992 Fe\n0.805992 0.507758 0.478000 Fe\n0.507758 0.478000 0.805992 Fe\n0.002857 0.002857 0.002857 Fe\n0.502857 0.502857 0.502857 Fe\n0.007758 0.305992 0.978000 Fe\n0.478000 0.805992 0.507758 Fe\n0.305992 0.978000 0.007758 Fe\n0.838019 0.301666 0.806614 P\n0.801666 0.338019 0.306614 P\n0.338019 0.306614 0.801666 P\n0.806614 0.838019 0.301666 P\n0.301666 0.806614 0.838019 P\n0.306614 0.801666 0.338019 P\n0.757450 0.002074 0.690781 H\n0.807773 0.140864 0.629060 H\n0.456338 0.032196 0.220177 H\n0.640864 0.307773 0.129060 H\n0.956338 0.720177 0.532196 H\n0.502074 0.257450 0.190781 H\n0.307773 0.129060 0.640864 H\n0.896466 0.596227 0.675012 H\n0.396466 0.175012 0.096227 H\n0.720177 0.532196 0.956338 H\n0.257450 0.190781 0.502074 H\n0.175012 0.096227 0.396466 H\n0.596227 0.675012 0.896466 H\n0.690781 0.757450 0.002074 H\n0.032196 0.220177 0.456338 H\n0.675012 0.896466 0.596227 H\n0.096227 0.396466 0.175012 H\n0.629060 0.807773 0.140864 H\n0.220177 0.456338 0.032196 H\n0.190781 0.502074 0.257450 H\n0.532196 0.956338 0.720177 H\n0.140864 0.629060 0.807773 H\n0.129060 0.640864 0.307773 H\n0.002074 0.690781 0.757450 H\n0.960329 0.145013 0.807507 O\n0.816265 0.039407 0.706077 O\n0.788375 0.182898 0.345326 O\n0.923394 0.381632 0.150827 O\n0.853775 0.321942 0.429766 O\n0.821942 0.353775 0.929766 O\n0.881632 0.423394 0.650827 O\n0.682898 0.288375 0.845326 O\n0.470355 0.131337 0.148310 O\n0.970355 0.648310 0.631337 O\n0.381632 0.150827 0.923394 O\n0.539407 0.316265 0.206077 O\n0.845326 0.682898 0.288375 O\n0.645013 0.460329 0.307507 O\n0.460329 0.307507 0.645013 O\n0.929766 0.821942 0.353775 O\n0.316265 0.206077 0.539407 O\n0.648310 0.631337 0.970355 O\n0.079476 0.079476 0.079476 O\n0.579476 0.579476 0.579476 O\n0.131337 0.148310 0.470355 O\n0.706077 0.816265 0.039407 O\n0.321942 0.429766 0.853775 O\n0.807507 0.960329 0.145013 O\n0.182898 0.345326 0.788375 O\n0.423394 0.650827 0.881632 O\n0.650827 0.881632 0.423394 O\n0.148310 0.470355 0.131337 O\n0.631337 0.970355 0.648310 O\n0.307507 0.645013 0.460329 O\n0.206077 0.539407 0.316265 O\n0.429766 0.853775 0.321942 O\n0.345326 0.788375 0.182898 O\n0.288375 0.845326 0.682898 O\n0.353775 0.929766 0.821942 O\n0.039407 0.706077 0.816265 O\n0.145013 0.807507 0.960329 O\n0.150827 0.923394 0.381632 O\n",
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"formula_full": "Li6 Fe8 P6 H24 O38",
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"updated_at": "2021-11-28T01:34:32.250000Z",
"spacegroup": 161
},
{
"id": "mp-1246086",
"created_at": "2022-09-04T14:39:31.040447Z",
"structure_string": "Ca12 V8 N16\n1.0\n5.649323 0.000000 0.000000\n0.000000 9.888059 0.000000\n0.000000 0.000000 9.201000\nCa V N\n12 8 16\ndirect\n0.615330 0.155373 0.417916 Ca\n0.884670 0.844627 0.417916 Ca\n0.615330 0.344627 0.082084 Ca\n0.884670 0.655373 0.082084 Ca\n0.384670 0.844627 0.582084 Ca\n0.115330 0.155373 0.582084 Ca\n0.384670 0.655373 0.917916 Ca\n0.115330 0.344627 0.917916 Ca\n0.750000 0.500000 0.403099 Ca\n0.750000 0.000000 0.096901 Ca\n0.250000 0.500000 0.596901 Ca\n0.250000 0.000000 0.903099 Ca\n0.750000 0.500000 0.736058 V\n0.750000 0.000000 0.763942 V\n0.250000 0.500000 0.263941 V\n0.250000 0.000000 0.236059 V\n0.650532 0.250000 0.750000 V\n0.849468 0.750000 0.750000 V\n0.349468 0.750000 0.250000 V\n0.150532 0.250000 0.250000 V\n0.862917 0.352350 0.624287 N\n0.637083 0.647650 0.624287 N\n0.862917 0.147650 0.875713 N\n0.637083 0.852350 0.875713 N\n0.137083 0.647650 0.375713 N\n0.362917 0.352350 0.375713 N\n0.137083 0.852350 0.124287 N\n0.362917 0.147650 0.124287 N\n0.502316 0.413200 0.837491 N\n0.997684 0.586800 0.837491 N\n0.502316 0.086800 0.662509 N\n0.997684 0.913200 0.662509 N\n0.497684 0.586800 0.162509 N\n0.002316 0.413200 0.162509 N\n0.497684 0.913200 0.337491 N\n0.002316 0.086800 0.337491 N\n",
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{
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"created_at": "2022-09-04T14:39:31.058331Z",
"structure_string": "Te14 Rh2 Cl14\n1.0\n9.554657 0.000000 0.000000\n4.095287 9.570849 0.000000\n4.659452 2.627928 10.471065\nTe Rh Cl\n14 2 14\ndirect\n0.794329 0.050781 0.297380 Te\n0.205671 0.949219 0.702620 Te\n0.657481 0.285849 0.118862 Te\n0.342519 0.714151 0.881138 Te\n0.069337 0.150285 0.195523 Te\n0.930663 0.849715 0.804477 Te\n0.958465 0.337970 0.985279 Te\n0.041535 0.662030 0.014721 Te\n0.808957 0.054969 0.969729 Te\n0.191043 0.945031 0.030271 Te\n0.660917 0.764909 0.271600 Te\n0.339083 0.235091 0.728400 Te\n0.057396 0.657636 0.337751 Te\n0.942604 0.342364 0.662249 Te\n0.927684 0.852075 0.157557 Rh\n0.072316 0.147925 0.842443 Rh\n0.676111 0.741545 0.038662 Cl\n0.323889 0.258455 0.961338 Cl\n0.803177 0.497216 0.308694 Cl\n0.196823 0.502784 0.691306 Cl\n0.650481 0.743165 0.491619 Cl\n0.349519 0.256835 0.508381 Cl\n0.472560 0.032448 0.267964 Cl\n0.527440 0.967552 0.732036 Cl\n0.207603 0.465678 0.205349 Cl\n0.792397 0.534322 0.794651 Cl\n0.318869 0.674770 0.284867 Cl\n0.681131 0.325230 0.715133 Cl\n0.980293 0.843281 0.467384 Cl\n0.019707 0.156719 0.532616 Cl\n",
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"elements": [
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"formula_full": "Te14 Rh2 Cl14",
"formula_reduced": "Te7RhCl7",
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"spacegroup": 2
},
{
"id": "mp-1210731",
"created_at": "2022-09-04T14:39:31.186307Z",
"structure_string": "Mn1 Re2 O10\n1.0\n2.899133 7.177633 0.000000\n-2.899133 7.177633 0.000000\n0.000000 1.915662 5.336797\nMn Re O\n1 2 10\ndirect\n0.000000 0.000000 0.000000 Mn\n0.637935 0.637935 0.146214 Re\n0.362065 0.362065 0.853786 Re\n0.676047 0.676047 0.404753 O\n0.323953 0.323953 0.595247 O\n0.314761 0.814744 0.152044 O\n0.685239 0.185256 0.847956 O\n0.185256 0.685239 0.847956 O\n0.814744 0.314761 0.152044 O\n0.889365 0.889365 0.316484 O\n0.110635 0.110635 0.683516 O\n0.258407 0.258407 0.120531 O\n0.741593 0.741593 0.879469 O\n",
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"density": 4.3911985963210896,
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"formula_full": "Mn1 Re2 O10",
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"energy": -104.35312171999998,
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{
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"structure_string": "Cu1 O2\n1.0\n2.421291 0.000000 0.000000\n0.000000 6.445952 0.000000\n0.000000 0.000000 7.067043\nCu O\n1 2\ndirect\n0.000000 0.500000 0.000000 Cu\n0.000000 0.500000 0.412435 O\n0.000000 0.500000 0.587565 O\n",
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{
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{
"id": "mp-1211393",
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"structure_string": "La2 Ti8 Mn6 O24\n1.0\n-3.824234 -3.824234 3.824234\n-3.824234 3.824234 -3.824234\n0.000000 -7.648468 -7.648468\nLa Ti Mn O\n2 8 6 24\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.750000 0.750000 0.250000 Ti\n0.250000 0.250000 0.750000 Ti\n0.750000 0.250000 0.750000 Mn\n0.750000 0.250000 0.250000 Mn\n0.250000 0.750000 0.750000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.250000 0.750000 0.250000 Mn\n0.551231 0.448769 0.257708 O\n0.051231 0.948769 0.757708 O\n0.948769 0.051231 0.242292 O\n0.448769 0.551231 0.742292 O\n0.742292 0.257708 0.448769 O\n0.242292 0.757708 0.948769 O\n0.757708 0.242292 0.051231 O\n0.257708 0.742292 0.551231 O\n0.302007 0.110946 0.404469 O\n0.802007 0.610946 0.904469 O\n0.197993 0.389054 0.095531 O\n0.697993 0.889054 0.595531 O\n0.610946 0.802007 0.095531 O\n0.110946 0.302007 0.595531 O\n0.889054 0.697993 0.404469 O\n0.389054 0.197993 0.904469 O\n0.162177 0.455701 0.353238 O\n0.662177 0.955701 0.853238 O\n0.337823 0.044299 0.146762 O\n0.837823 0.544299 0.646762 O\n0.955701 0.662177 0.146762 O\n0.455701 0.162177 0.646762 O\n0.544299 0.837823 0.353238 O\n0.044299 0.337823 0.853238 O\n",
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"formula_full": "La2 Ti8 Mn6 O24",
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{
"id": "mp-1229164",
"created_at": "2022-09-04T14:39:31.298945Z",
"structure_string": "Cs1 Th2 Se6\n1.0\n-2.125176 2.787452 12.180520\n2.125176 -2.787452 12.180520\n2.125176 2.787452 -12.180520\nCs Th Se\n1 2 6\ndirect\n0.500000 0.000000 0.500000 Cs\n0.683924 0.183924 0.500000 Th\n0.316076 0.816076 0.500000 Th\n0.770403 0.770403 0.000000 Se\n0.229597 0.229597 0.000000 Se\n0.862939 0.615761 0.247178 Se\n0.137061 0.384239 0.752822 Se\n0.631416 0.384239 0.247178 Se\n0.368584 0.615761 0.752822 Se\n",
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{
"id": "mp-1219892",
"created_at": "2022-09-04T14:39:31.035900Z",
"structure_string": "Pr6 Ge3 Se14\n1.0\n5.388297 -9.332805 0.000000\n5.388297 9.332805 0.000000\n0.000000 0.000000 6.128944\nPr Ge Se\n6 3 14\ndirect\n0.309167 0.106536 0.752718 Pr\n0.797369 0.690833 0.752718 Pr\n0.893464 0.202631 0.752718 Pr\n0.024449 0.560438 0.251332 Pr\n0.535989 0.975551 0.251332 Pr\n0.439562 0.464011 0.251332 Pr\n0.000000 0.000000 0.170911 Ge\n0.333333 0.666667 0.668990 Ge\n0.666667 0.333333 0.516198 Ge\n0.000000 0.000000 0.554311 Se\n0.333333 0.666667 0.052621 Se\n0.148708 0.232726 0.011708 Se\n0.084018 0.851292 0.011708 Se\n0.767274 0.915982 0.011708 Se\n0.184942 0.434425 0.509600 Se\n0.249483 0.815058 0.509600 Se\n0.565575 0.750517 0.509600 Se\n0.411481 0.172859 0.275645 Se\n0.761379 0.588519 0.275645 Se\n0.827141 0.238621 0.275645 Se\n0.922196 0.496349 0.766003 Se\n0.574153 0.077804 0.766003 Se\n0.503651 0.425847 0.766003 Se\n",
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{
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"structure_string": "Cd1 Sn2 H12 O6 F6\n1.0\n6.710542 0.000000 0.000000\n2.367415 6.627982 0.000000\n1.326450 1.084929 6.853251\nCd Sn H O F\n1 2 12 6 6\ndirect\n0.000000 0.000000 0.000000 Cd\n0.655315 0.665464 0.622044 Sn\n0.344685 0.334536 0.377956 Sn\n0.636808 0.898333 0.196524 H\n0.270325 0.899408 0.296952 H\n0.094214 0.785147 0.381834 H\n0.738059 0.731514 0.053503 H\n0.131264 0.708510 0.732420 H\n0.263522 0.615016 0.915202 H\n0.736478 0.384984 0.084798 H\n0.868736 0.291490 0.267580 H\n0.261941 0.268486 0.946497 H\n0.905786 0.214853 0.618166 H\n0.729675 0.100592 0.703048 H\n0.363192 0.101667 0.803476 H\n0.188440 0.819629 0.262678 O\n0.773465 0.808504 0.138840 O\n0.222713 0.737716 0.812260 O\n0.777287 0.262284 0.187740 O\n0.226535 0.191496 0.861160 O\n0.811560 0.180371 0.737322 O\n0.576577 0.973278 0.677637 F\n0.976463 0.685867 0.586007 F\n0.684229 0.590940 0.924409 F\n0.315771 0.409060 0.075591 F\n0.023537 0.314133 0.413993 F\n0.423423 0.026722 0.322363 F\n",
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"formula_full": "Cd1 Sn2 H12 O6 F6",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.905939 0.000000 0.000000\n-0.373416 5.904697 0.000000\n-0.109828 -0.121469 8.114396\nLi Mn Co O\n9 2 5 16\ndirect\n0.499848 0.001405 0.005077 Li\n0.246808 0.742122 0.755024 Li\n0.753905 0.740124 0.247803 Li\n0.497777 0.497857 0.003875 Li\n0.000332 0.500358 0.495798 Li\n0.753339 0.261070 0.245990 Li\n0.245516 0.258780 0.752140 Li\n0.004126 0.001131 0.495856 Li\n0.999820 0.502337 0.003595 Li\n0.002301 0.001541 0.001111 Mn\n0.752989 0.739494 0.750298 Mn\n0.499081 0.497520 0.499670 Co\n0.242534 0.262054 0.248144 Co\n0.753249 0.244814 0.750446 Co\n0.502011 0.995960 0.498195 Co\n0.246077 0.753044 0.249274 Co\n0.242679 0.239465 0.008648 O\n0.998718 0.976731 0.760295 O\n0.481072 0.993365 0.263301 O\n0.227476 0.776637 0.014272 O\n0.739402 0.732707 0.510782 O\n0.491637 0.486121 0.262064 O\n0.963870 0.505054 0.748301 O\n0.735883 0.235681 0.514727 O\n0.756972 0.762519 0.986500 O\n0.504328 0.511564 0.742057 O\n0.020695 0.516163 0.251096 O\n0.772671 0.229563 0.981709 O\n0.263579 0.262901 0.491807 O\n0.999853 0.025679 0.236524 O\n0.534918 0.984257 0.737519 O\n0.266535 0.761982 0.488100 O\n",
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],
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"density": 4.2427310531570965,
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"volume": 282.97154893854605,
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"structure_string": "Ti4 V4 O16\n1.0\n5.539251 0.296780 -0.001792\n-1.267969 -7.126583 2.688958\n2.849635 -4.549331 -5.367861\nTi V O\n4 4 16\ndirect\n0.625370 0.125467 0.307539 Ti\n0.622178 0.125809 0.818514 Ti\n0.136639 0.633984 0.562602 Ti\n0.117620 0.615202 0.062073 Ti\n0.990422 0.999996 0.502701 V\n0.494537 0.502607 0.250841 V\n0.006777 0.998049 0.998047 V\n0.506327 0.496219 0.748754 V\n0.310765 0.230498 0.365239 O\n0.316084 0.228063 0.863003 O\n0.821650 0.741775 0.608355 O\n0.798261 0.717958 0.121461 O\n0.938182 0.021364 0.251772 O\n0.939127 0.020225 0.768209 O\n0.438718 0.521635 0.517948 O\n0.438417 0.520194 0.001973 O\n0.813811 0.392497 0.201413 O\n0.806064 0.402732 0.695054 O\n0.317990 0.897124 0.446322 O\n0.299496 0.895683 0.951712 O\n0.198666 0.599263 0.300634 O\n0.180265 0.605011 0.803687 O\n0.699938 0.101261 0.551385 O\n0.682695 0.107385 0.050763 O\n",
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],
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"formula_full": "Ti4 V4 O16",
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}