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{
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{
"id": "mp-551451",
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"structure_string": "Fe1 Bi1 O3\n1.0\n5.430644 0.000000 0.000000\n2.288260 4.955744 0.000000\n2.113503 1.410659 4.904916\nFe Bi O\n1 1 3\ndirect\n0.271751 0.273533 0.283309 Fe\n0.008204 0.039124 0.010625 Bi\n0.009684 0.181800 0.598896 O\n0.604299 0.004128 0.187857 O\n0.220061 0.615416 0.033314 O\n",
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{
"id": "mp-1175644",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.874283 -0.173361 1.395815\n2.291102 7.342554 -0.605358\n-0.356167 -0.176319 7.705243\nLi Mn Co O\n9 2 5 16\ndirect\n0.009148 0.115437 0.368651 Li\n0.990852 0.631349 0.884563 Li\n0.501300 0.000030 0.494278 Li\n0.498700 0.505722 0.999970 Li\n0.001428 0.878628 0.626251 Li\n0.998572 0.373749 0.121372 Li\n0.496172 0.753714 0.758996 Li\n0.503828 0.241004 0.246286 Li\n0.500000 0.875030 0.124970 Li\n0.000000 0.996823 0.003177 Mn\n0.500000 0.631163 0.368837 Mn\n0.000000 0.499973 0.500027 Co\n0.500000 0.373617 0.626383 Co\n0.000000 0.751054 0.248946 Co\n0.000000 0.247659 0.752341 Co\n0.500000 0.122173 0.877827 Co\n0.782143 0.988886 0.237911 O\n0.760567 0.496264 0.742264 O\n0.246153 0.853031 0.368561 O\n0.267956 0.358228 0.864744 O\n0.745548 0.739323 0.482252 O\n0.773627 0.239126 0.996330 O\n0.264696 0.614472 0.609114 O\n0.249892 0.116149 0.101431 O\n0.239433 0.257736 0.503736 O\n0.217857 0.762089 0.011114 O\n0.732044 0.135256 0.641772 O\n0.753847 0.631439 0.146969 O\n0.226373 0.003670 0.760874 O\n0.254452 0.517748 0.260677 O\n0.750108 0.898569 0.883851 O\n0.735304 0.390886 0.385528 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 5
},
{
"id": "mp-776151",
"created_at": "2022-09-04T14:42:07.556382Z",
"structure_string": "Li4 Fe4 F20\n1.0\n5.383473 0.000000 0.000000\n0.000000 7.985087 0.000000\n0.000000 0.000000 9.177388\nLi Fe F\n4 4 20\ndirect\n0.750000 0.699492 0.019012 Li\n0.250000 0.199492 0.480988 Li\n0.750000 0.800508 0.519012 Li\n0.250000 0.300508 0.980988 Li\n0.750000 0.097006 0.223534 Fe\n0.250000 0.597006 0.276466 Fe\n0.750000 0.402994 0.723534 Fe\n0.250000 0.902994 0.776466 Fe\n0.982474 0.182519 0.106113 F\n0.517526 0.182519 0.106113 F\n0.019572 0.570963 0.135087 F\n0.480428 0.570963 0.135087 F\n0.750000 0.877294 0.161763 F\n0.250000 0.377294 0.338237 F\n0.519572 0.070963 0.364913 F\n0.980428 0.070963 0.364913 F\n0.017526 0.682519 0.393887 F\n0.482474 0.682519 0.393887 F\n0.517526 0.317481 0.606113 F\n0.982474 0.317481 0.606113 F\n0.019572 0.929037 0.635087 F\n0.480428 0.929037 0.635087 F\n0.750000 0.622706 0.661763 F\n0.250000 0.122706 0.838237 F\n0.519572 0.429037 0.864913 F\n0.980428 0.429037 0.864913 F\n0.017526 0.817481 0.893887 F\n0.482474 0.817481 0.893887 F\n",
"nsites": 28,
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"elements": [
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"density": 2.656405035455942,
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"formula_full": "Li4 Fe4 F20",
"formula_reduced": "LiFeF5",
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},
{
"id": "mp-849343",
"created_at": "2022-09-04T14:42:07.563938Z",
"structure_string": "Li2 Mn2 P8 O24\n1.0\n9.006313 0.000000 0.000000\n0.000000 6.986095 0.000000\n0.000000 0.606573 7.182753\nLi Mn P O\n2 2 8 24\ndirect\n0.352462 0.666860 0.693423 Li\n0.852462 0.333140 0.306577 Li\n0.926909 0.768030 0.233194 Mn\n0.426909 0.231970 0.766806 Mn\n0.369641 0.020434 0.415912 P\n0.569553 0.925074 0.091263 P\n0.733333 0.603623 0.588405 P\n0.386609 0.564492 0.064315 P\n0.886609 0.435508 0.935685 P\n0.233333 0.396377 0.411595 P\n0.069553 0.074926 0.908737 P\n0.869641 0.979566 0.584088 P\n0.947951 0.979546 0.782394 O\n0.543204 0.021434 0.897592 O\n0.977950 0.883478 0.457896 O\n0.721596 0.929783 0.172278 O\n0.737168 0.827070 0.630871 O\n0.310120 0.828300 0.478991 O\n0.529855 0.699234 0.091695 O\n0.267127 0.674436 0.962832 O\n0.790318 0.588437 0.388856 O\n0.860152 0.505983 0.720091 O\n0.940362 0.614172 0.022749 O\n0.582400 0.528674 0.635839 O\n0.082400 0.471326 0.364161 O\n0.440362 0.385828 0.977251 O\n0.360152 0.494017 0.279909 O\n0.290318 0.411563 0.611144 O\n0.767127 0.325564 0.037168 O\n0.029855 0.300766 0.908305 O\n0.810120 0.171700 0.521009 O\n0.237168 0.172930 0.369129 O\n0.221596 0.070217 0.827722 O\n0.477950 0.116522 0.542104 O\n0.043204 0.978566 0.102408 O\n0.447951 0.020454 0.217606 O\n",
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 2.7760707615101707,
"density_atomic": 0.07965811870221663,
"volume": 451.9313358953107,
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"formula_full": "Li2 Mn2 P8 O24",
"formula_reduced": "LiMn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -274.6181808,
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{
"id": "mp-10367",
"created_at": "2022-09-04T14:42:07.568149Z",
"structure_string": "Hf1 Sb1 Rh1\n1.0\n0.000000 3.244530 3.244530\n3.244530 0.000000 3.244530\n3.244530 3.244530 0.000000\nHf Sb Rh\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Rh\n",
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"volume": 68.31017188021536,
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"formula_full": "Hf1 Sb1 Rh1",
"formula_reduced": "HfSbRh",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:34.191000Z",
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},
{
"id": "mp-1103129",
"created_at": "2022-09-04T14:42:07.572383Z",
"structure_string": "I2 N10\n1.0\n5.350466 0.000000 0.000000\n0.000000 5.350466 0.000000\n0.000000 0.000000 4.697233\nI N\n2 10\ndirect\n0.500000 0.000000 0.178804 I\n0.000000 0.500000 0.821196 I\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.500000 N\n0.348713 0.650740 0.313300 N\n0.651287 0.349260 0.313300 N\n0.848713 0.150740 0.686700 N\n0.151287 0.849260 0.686700 N\n0.349260 0.348713 0.686700 N\n0.650740 0.651287 0.686700 N\n0.849260 0.848713 0.313300 N\n0.150740 0.151287 0.313300 N\n",
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"density": 4.86388423204707,
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"volume": 134.46997390571693,
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"formula_full": "I2 N10",
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"energy": -63.71334818,
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"spacegroup": 85
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{
"id": "mp-560578",
"created_at": "2022-09-04T14:42:07.578488Z",
"structure_string": "Rb4 Te4 N4 O12 F16\n1.0\n8.474718 0.000000 0.000000\n-3.167117 -7.948629 0.000000\n-3.416674 1.094602 -10.079840\nRb Te N O F\n4 4 4 12 16\ndirect\n0.425447 0.434897 0.980020 Rb\n0.922646 0.688806 0.494622 Rb\n0.448475 0.956506 0.868099 Rb\n0.886827 0.166103 0.598060 Rb\n0.422898 0.252048 0.567697 Te\n0.439786 0.745703 0.273807 Te\n0.916601 0.875581 0.900938 Te\n0.909696 0.380002 0.195892 Te\n0.996335 0.058289 0.261368 N\n0.356425 0.066602 0.210968 N\n0.339965 0.558432 0.603127 N\n0.998170 0.557597 0.869229 N\n0.463254 0.574222 0.555073 O\n0.059168 0.710055 0.832308 O\n0.059457 0.955693 0.317408 O\n0.888011 0.530632 0.930331 O\n0.295716 0.171591 0.157264 O\n0.051868 0.450536 0.842063 O\n0.322722 0.928597 0.137547 O\n0.905674 0.040106 0.140528 O\n0.446943 0.081585 0.331632 O\n0.255001 0.407620 0.629505 O\n0.300204 0.678298 0.624763 O\n0.027504 0.196919 0.332656 O\n0.528940 0.315603 0.755076 F\n0.679151 0.383122 0.574029 F\n0.822471 0.562358 0.165470 F\n0.120941 0.049019 0.856628 F\n0.240562 0.576764 0.126646 F\n0.805689 0.341851 0.334207 F\n0.811378 0.828348 0.711864 F\n0.114411 0.551148 0.339759 F\n0.516351 0.073354 0.603826 F\n0.224762 0.076874 0.619207 F\n0.549676 0.787015 0.138878 F\n0.694628 0.888395 0.387391 F\n0.827736 0.057253 0.873591 F\n0.654237 0.234469 0.085804 F\n0.659815 0.737119 0.889829 F\n0.524762 0.561888 0.306592 F\n",
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"formula_full": "Rb4 Te4 N4 O12 F16",
"formula_reduced": "RbTeNO3F4",
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{
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"structure_string": "Nb4 I20\n1.0\n6.591404 0.000000 0.000000\n0.000000 11.060237 0.000000\n0.000000 5.142069 14.389308\nNb I\n4 20\ndirect\n0.499613 0.212392 0.696953 Nb\n0.999613 0.787608 0.803047 Nb\n0.500387 0.787608 0.303047 Nb\n0.000387 0.212392 0.196953 Nb\n0.749054 0.999543 0.671545 I\n0.249054 0.000457 0.828455 I\n0.250946 0.000457 0.328455 I\n0.750946 0.999543 0.171545 I\n0.728391 0.186656 0.849649 I\n0.228391 0.813344 0.650351 I\n0.271609 0.813344 0.150351 I\n0.771609 0.186656 0.349649 I\n0.750551 0.381946 0.580448 I\n0.250551 0.618054 0.919552 I\n0.249449 0.618054 0.419552 I\n0.749449 0.381946 0.080448 I\n0.746532 0.617752 0.770363 I\n0.246532 0.382248 0.729637 I\n0.253468 0.382248 0.229637 I\n0.753468 0.617752 0.270363 I\n0.770028 0.816271 0.942070 I\n0.270028 0.183729 0.557930 I\n0.229972 0.183729 0.057930 I\n0.729972 0.816271 0.442070 I\n",
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{
"id": "mp-1096030",
"created_at": "2022-09-04T14:42:57.260988Z",
"structure_string": "Mn1 Zn2 Co1\n1.0\n-4.678901 5.135029 7.008812\n4.678901 -5.135029 7.008812\n4.678901 5.135029 -7.008812\nMn Zn Co\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.737235 0.000000 0.737235 Zn\n0.262765 0.000000 0.262765 Zn\n0.500000 0.000000 0.500000 Co\n",
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{
"id": "mp-1042608",
"created_at": "2022-09-04T14:42:07.585387Z",
"structure_string": "Mg1 Ti4 Cu3 O12\n1.0\n-3.710291 3.710291 3.710291\n3.710291 -3.710291 3.710291\n3.710291 3.710291 -3.710291\nMg Ti Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.300847 0.824606 0.125453 O\n0.699153 0.175394 0.874547 O\n0.699153 0.824606 0.523758 O\n0.874547 0.699153 0.175394 O\n0.824606 0.125453 0.300847 O\n0.175394 0.476242 0.300847 O\n0.476242 0.300847 0.175394 O\n0.175394 0.874547 0.699153 O\n0.300847 0.175394 0.476242 O\n0.125453 0.300847 0.824606 O\n0.824606 0.523758 0.699153 O\n0.523758 0.699153 0.824606 O\n",
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"formula_full": "Mg1 Ti4 Cu3 O12",
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}