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{
"id": "mp-20992",
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"structure_string": "Ce3 In1 C1\n1.0\n4.996041 0.000000 0.000000\n0.000000 4.996041 0.000000\n0.000000 0.000000 4.996041\nCe In C\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 C\n",
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{
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"structure_string": "Li4 Fe4 Si4 O16\n1.0\n10.172598 0.000000 0.000000\n0.000000 5.204894 0.000000\n0.000000 5.023758 6.833947\nLi Fe Si O\n4 4 4 16\ndirect\n0.359869 0.286410 0.018682 Li\n0.859869 0.713590 0.481318 Li\n0.140131 0.286410 0.518682 Li\n0.640131 0.713590 0.981318 Li\n0.089611 0.503827 0.797647 Fe\n0.589611 0.496173 0.702353 Fe\n0.410389 0.503827 0.297647 Fe\n0.910389 0.496173 0.202353 Fe\n0.313729 0.797972 0.509795 Si\n0.813729 0.202028 0.990205 Si\n0.186271 0.797972 0.009795 Si\n0.686271 0.202028 0.490205 Si\n0.877280 0.153947 0.184089 O\n0.694407 0.854772 0.526846 O\n0.663656 0.357805 0.948677 O\n0.407819 0.559838 0.703645 O\n0.907819 0.440162 0.796355 O\n0.163656 0.642195 0.551323 O\n0.194407 0.145228 0.973154 O\n0.377280 0.846053 0.315911 O\n0.622720 0.153947 0.684089 O\n0.805593 0.854772 0.026846 O\n0.836344 0.357805 0.448677 O\n0.092181 0.559838 0.203645 O\n0.592181 0.440162 0.296355 O\n0.336344 0.642195 0.051323 O\n0.305593 0.145228 0.473154 O\n0.122720 0.846053 0.815911 O\n",
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},
{
"id": "mp-1193541",
"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",
"nsites": 30,
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"density": 4.315583968148326,
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"volume": 957.5388884340672,
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"formula_full": "Te14 Rh2 Cl14",
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{
"id": "mp-1029569",
"created_at": "2022-09-04T14:39:31.050994Z",
"structure_string": "Na12 Ir4 N8\n1.0\n7.031278 0.000000 0.000000\n0.000000 7.731346 0.000000\n0.000000 7.292641 8.307431\nNa Ir N\n12 4 8\ndirect\n0.010236 0.857611 0.945300 Na\n0.510236 0.142389 0.554700 Na\n0.989764 0.142389 0.054700 Na\n0.489764 0.857611 0.445300 Na\n0.481749 0.805458 0.958393 Na\n0.981749 0.194542 0.541607 Na\n0.518251 0.194542 0.041607 Na\n0.018251 0.805458 0.458393 Na\n0.270064 0.335369 0.758540 Na\n0.770064 0.664631 0.741460 Na\n0.729936 0.664631 0.241460 Na\n0.229936 0.335369 0.258540 Na\n0.202038 0.738073 0.751818 Ir\n0.702038 0.261927 0.748182 Ir\n0.797962 0.261927 0.248182 Ir\n0.297962 0.738073 0.251818 Ir\n0.751593 0.039154 0.958979 N\n0.251593 0.960846 0.541021 N\n0.248407 0.960846 0.041021 N\n0.748407 0.039154 0.458979 N\n0.565775 0.459569 0.548634 N\n0.065775 0.540431 0.951366 N\n0.434225 0.540431 0.451366 N\n0.934225 0.459569 0.048634 N\n",
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"density": 4.253542896762987,
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"volume": 451.6022756305921,
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"formula_full": "Na12 Ir4 N8",
"formula_reduced": "Na3IrN2",
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"energy": -120.94209196,
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"spacegroup": 14
},
{
"id": "mp-4248",
"created_at": "2022-09-04T14:39:31.050362Z",
"structure_string": "Y1 Co1 C2\n1.0\n2.257043 -2.997755 0.000000\n2.257043 2.997755 0.000000\n0.000000 0.000000 3.588026\nY Co C\n1 1 2\ndirect\n0.002237 0.997763 0.000000 Y\n0.385341 0.614659 0.500000 Co\n0.543421 0.150999 0.500000 C\n0.849001 0.456579 0.500000 C\n",
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"formula_full": "Y1 Co1 C2",
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{
"id": "mp-764125",
"created_at": "2022-09-04T14:39:31.040721Z",
"structure_string": "Li8 Mn4 P6 O24\n1.0\n8.583165 0.000000 0.000000\n-4.199469 -7.622948 0.000000\n-4.209203 2.264310 -7.475506\nLi Mn P O\n8 4 6 24\ndirect\n0.931611 0.105000 0.643870 Li\n0.559141 0.270938 0.171561 Li\n0.435573 0.777789 0.443745 Li\n0.353269 0.580050 0.133251 Li\n0.646731 0.419950 0.866749 Li\n0.564427 0.222211 0.556255 Li\n0.440859 0.729062 0.828439 Li\n0.068389 0.895000 0.356130 Li\n0.795739 0.643757 0.456768 Mn\n0.204261 0.356243 0.543232 Mn\n0.779500 0.137492 0.934879 Mn\n0.220500 0.862508 0.065121 Mn\n0.292042 0.247471 0.255628 P\n0.302227 0.067933 0.751125 P\n0.002112 0.459766 0.743159 P\n0.997888 0.540234 0.256841 P\n0.697773 0.932067 0.248875 P\n0.707958 0.752529 0.744372 P\n0.376086 0.119886 0.268876 O\n0.879358 0.258499 0.743240 O\n0.358384 0.062167 0.942667 O\n0.450370 0.429206 0.243576 O\n0.867116 0.119115 0.392420 O\n0.819887 0.486822 0.613793 O\n0.226647 0.205972 0.713062 O\n0.505728 0.155283 0.744831 O\n0.931356 0.827424 0.895776 O\n0.146095 0.599879 0.928803 O\n0.688338 0.734038 0.557824 O\n0.152295 0.488405 0.679134 O\n0.847705 0.511595 0.320866 O\n0.311662 0.265962 0.442176 O\n0.853905 0.400121 0.071197 O\n0.068644 0.172576 0.104224 O\n0.494272 0.844717 0.255169 O\n0.773353 0.794028 0.286938 O\n0.180113 0.513178 0.386207 O\n0.132884 0.880885 0.607580 O\n0.549630 0.570794 0.756424 O\n0.641616 0.937833 0.057333 O\n0.120642 0.741501 0.256760 O\n0.623914 0.880114 0.731124 O\n",
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{
"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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"formula_full": "Ca12 V8 N16",
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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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{
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"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": "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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],
"chemical_system": "Fe-H-Li-O-P",
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"density_atomic": 0.09302069474205191,
"volume": 881.5242697056553,
"volume_molar": 6.473979555516658,
"formula_full": "Li6 Fe8 P6 H24 O38",
"formula_reduced": "Li3Fe4P3H12O19",
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"energy_uncorrected": -485.64330373,
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"updated_at": "2021-11-28T01:34:32.250000Z",
"spacegroup": 161
},
{
"id": "mp-1185413",
"created_at": "2022-09-04T14:39:31.031988Z",
"structure_string": "Li1 Pm2 Co1\n1.0\n0.000000 3.517645 3.517645\n3.517645 0.000000 3.517645\n3.517645 3.517645 0.000000\nLi Pm Co\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Co\n",
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"formula_full": "Li1 Pm2 Co1",
"formula_reduced": "LiPm2Co",
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"updated_at": "2021-11-28T01:34:38.398000Z",
"spacegroup": 225
},
{
"id": "mp-10824",
"created_at": "2022-09-04T14:39:31.030907Z",
"structure_string": "Zn1 Cu2 Ge1 Se4\n1.0\n-2.826414 2.826414 5.645426\n2.826414 -2.826414 5.645426\n2.826414 2.826414 -5.645426\nZn Cu Ge Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.384486 0.875641 0.000000 Se\n0.124359 0.124359 0.508844 Se\n0.615514 0.615514 0.491156 Se\n0.875641 0.384486 0.000000 Se\n",
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}
]
}