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{
"id": "mp-755881",
"created_at": "2022-09-04T14:43:41.233108Z",
"structure_string": "Ba2 Ti6 N2 O11\n1.0\n1.974796 7.705575 0.000000\n-1.974796 7.705575 0.000000\n0.000000 1.365690 9.092091\nBa Ti N O\n2 6 2 11\ndirect\n0.543020 0.543020 0.236069 Ba\n0.443933 0.443933 0.771946 Ba\n0.110879 0.110879 0.907337 Ti\n0.168334 0.168334 0.562103 Ti\n0.233592 0.233592 0.228882 Ti\n0.753660 0.753660 0.759584 Ti\n0.822328 0.822328 0.437067 Ti\n0.864589 0.864589 0.100042 Ti\n0.700795 0.700795 0.574492 N\n0.755589 0.755589 0.234271 N\n0.070337 0.070337 0.706548 O\n0.126459 0.126459 0.383180 O\n0.158905 0.158905 0.088950 O\n0.633587 0.633587 0.887935 O\n0.237941 0.237941 0.763819 O\n0.296246 0.296246 0.425235 O\n0.357940 0.357940 0.105505 O\n0.832834 0.832834 0.906050 O\n0.867714 0.867714 0.614082 O\n0.922158 0.922158 0.290034 O\n0.998088 0.998088 0.996801 O\n",
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},
{
"id": "mp-1189223",
"created_at": "2022-09-04T14:43:41.260957Z",
"structure_string": "Lu10 Ga6\n1.0\n4.224962 -7.317850 0.000000\n4.224962 7.317850 0.000000\n0.000000 0.000000 6.322602\nLu Ga\n10 6\ndirect\n0.666667 0.333333 0.000000 Lu\n0.333333 0.666667 0.000000 Lu\n0.333333 0.666667 0.500000 Lu\n0.666667 0.333333 0.500000 Lu\n0.758612 0.758612 0.750000 Lu\n0.241388 0.000000 0.750000 Lu\n0.000000 0.241388 0.750000 Lu\n0.241388 0.241388 0.250000 Lu\n0.758612 0.000000 0.250000 Lu\n0.000000 0.758612 0.250000 Lu\n0.401162 0.401162 0.750000 Ga\n0.598838 0.000000 0.750000 Ga\n0.000000 0.598838 0.750000 Ga\n0.598838 0.598838 0.250000 Ga\n0.401162 0.000000 0.250000 Ga\n0.000000 0.401162 0.250000 Ga\n",
"nsites": 16,
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"elements": [
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"density": 9.208265389600966,
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"volume": 390.9598418793335,
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"formula_full": "Lu10 Ga6",
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"updated_at": "2021-11-28T01:36:14.661000Z",
"spacegroup": 193
},
{
"id": "mp-1194552",
"created_at": "2022-09-04T14:43:41.180603Z",
"structure_string": "Sm10 As8 Au3 O10\n1.0\n-4.584904 4.584904 7.261771\n4.584904 -4.584904 7.261771\n4.584904 4.584904 -7.261771\nSm As Au O\n10 8 3 10\ndirect\n0.335929 0.335929 0.000000 Sm\n0.664071 0.664071 0.000000 Sm\n0.119401 0.724530 0.195527 Sm\n0.529002 0.923874 0.804473 Sm\n0.724530 0.529002 0.605129 Sm\n0.923874 0.119401 0.394871 Sm\n0.880599 0.275470 0.804473 Sm\n0.470998 0.076126 0.195527 Sm\n0.275470 0.470998 0.394871 Sm\n0.076126 0.880599 0.605129 Sm\n0.248125 0.128379 0.376504 As\n0.751875 0.871621 0.623496 As\n0.128379 0.751875 0.880254 As\n0.871621 0.248125 0.119746 As\n0.272534 0.409271 0.681805 As\n0.727466 0.590729 0.318195 As\n0.409271 0.727466 0.136737 As\n0.590729 0.272534 0.863263 As\n0.000000 0.000000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.451685 0.354575 0.297983 O\n0.056593 0.153702 0.702017 O\n0.354575 0.056593 0.902890 O\n0.153702 0.451685 0.097110 O\n0.548315 0.645425 0.702017 O\n0.943407 0.846298 0.297983 O\n0.645425 0.943407 0.097110 O\n0.846298 0.548315 0.902890 O\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
"nsites": 31,
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"elements": [
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"As",
"Au",
"O"
],
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"density": 7.76103635833865,
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"volume": 610.608764980611,
"volume_molar": 11.861844941945158,
"formula_full": "Sm10 As8 Au3 O10",
"formula_reduced": "Sm10As8Au3O10",
"formula_anonymous": "A3B8C10D10",
"energy": -219.63638357,
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"updated_at": "2021-11-28T01:36:12.906000Z",
"spacegroup": 87
},
{
"id": "mp-1177687",
"created_at": "2022-09-04T14:43:41.416223Z",
"structure_string": "Li9 Mn21 O36\n1.0\n5.237062 0.089831 -0.063307\n2.680947 4.501494 0.061427\n-2.773662 4.774502 29.883182\nLi Mn O\n9 21 36\ndirect\n0.329494 0.840789 0.997877 Li\n0.329747 0.840430 0.664709 Li\n0.665765 0.169958 0.332399 Li\n0.840361 0.329728 0.835292 Li\n0.843946 0.323459 0.501858 Li\n0.841425 0.329470 0.168603 Li\n0.917060 0.917245 0.916660 Li\n0.916809 0.917780 0.583500 Li\n0.924751 0.913473 0.250656 Li\n0.080753 0.080773 0.750037 Mn\n0.081318 0.078072 0.416576 Mn\n0.253090 0.253188 0.916632 Mn\n0.080720 0.081298 0.083345 Mn\n0.253605 0.254388 0.583365 Mn\n0.252594 0.245649 0.250123 Mn\n0.420636 0.420635 0.750065 Mn\n0.574603 0.574936 0.916591 Mn\n0.421760 0.422810 0.416839 Mn\n0.575489 0.574976 0.583562 Mn\n0.420600 0.420938 0.083331 Mn\n0.509505 0.006007 0.835300 Mn\n0.574194 0.579058 0.249547 Mn\n0.752600 0.752976 0.749971 Mn\n0.509080 0.009140 0.502628 Mn\n0.005839 0.509064 0.997926 Mn\n0.750528 0.748935 0.416816 Mn\n0.509628 0.007419 0.168873 Mn\n0.006639 0.508286 0.664781 Mn\n0.752238 0.753616 0.083254 Mn\n0.001484 0.506842 0.330980 Mn\n0.116478 0.375891 0.788064 O\n0.107974 0.353083 0.454875 O\n0.071207 0.763341 0.711194 O\n0.289157 0.533590 0.951058 O\n0.375649 0.115602 0.711779 O\n0.117128 0.379074 0.121095 O\n0.035778 0.784461 0.381705 O\n0.533289 0.288764 0.882148 O\n0.288372 0.534768 0.617893 O\n0.395313 0.148668 0.379366 O\n0.238976 0.970821 0.880206 O\n0.069808 0.762525 0.044392 O\n0.533104 0.292563 0.549065 O\n0.301771 0.509388 0.285581 O\n0.763407 0.071839 0.789038 O\n0.374197 0.113824 0.045104 O\n0.447013 0.734291 0.787496 O\n0.242648 0.970221 0.546521 O\n0.526281 0.289506 0.214571 O\n0.754389 0.074735 0.458436 O\n0.603679 0.849574 0.954369 O\n0.462196 0.714871 0.450884 O\n0.733104 0.445828 0.712655 O\n0.234174 0.969802 0.213538 O\n0.970607 0.239154 0.953033 O\n0.764488 0.073548 0.122206 O\n0.605716 0.846428 0.621300 O\n0.448212 0.737619 0.121036 O\n0.849148 0.603601 0.878921 O\n0.750315 0.423212 0.376174 O\n0.971153 0.238408 0.619574 O\n0.618229 0.865004 0.286964 O\n0.846821 0.607043 0.545263 O\n0.730836 0.445610 0.046033 O\n0.951249 0.243173 0.285665 O\n0.850089 0.601298 0.212136 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-O",
"density": 4.2872462753422225,
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"volume": 694.1353091966597,
"volume_molar": 6.333606876467284,
"formula_full": "Li9 Mn21 O36",
"formula_reduced": "Li3Mn7O12",
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"energy": -521.82126971,
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"spacegroup": 1
},
{
"id": "mp-1247168",
"created_at": "2022-09-04T14:43:41.442981Z",
"structure_string": "Sr6 C6 N10\n1.0\n7.447945 0.294582 -2.138798\n-0.470546 5.946405 0.521162\n-5.510426 -2.231828 8.899952\nSr C N\n6 6 10\ndirect\n0.755786 0.322224 0.671388 Sr\n0.244214 0.677776 0.328612 Sr\n0.704952 0.918554 0.924273 Sr\n0.295048 0.081446 0.075727 Sr\n0.648499 0.657159 0.226603 Sr\n0.351501 0.342841 0.773397 Sr\n0.986401 0.338704 0.018243 C\n0.013599 0.661296 0.981757 C\n0.795943 0.904459 0.540867 C\n0.204057 0.095541 0.459133 C\n0.109466 0.795142 0.744514 C\n0.890534 0.204858 0.255487 C\n0.042185 0.022515 0.721932 N\n0.957815 0.977485 0.278068 N\n0.855105 0.678338 0.565119 N\n0.144895 0.321662 0.434881 N\n0.828613 0.510548 0.953899 N\n0.171387 0.489452 0.046101 N\n0.405085 0.023715 0.600398 N\n0.594915 0.976285 0.399602 N\n0.322130 0.729732 0.875955 N\n0.677870 0.270268 0.124045 N\n",
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"elements": [
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],
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"density": 3.702860705235213,
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"volume": 330.88761378612566,
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"formula_full": "Sr6 C6 N10",
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"energy": -161.10658258,
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"spacegroup": 2
},
{
"id": "mp-1207816",
"created_at": "2022-09-04T14:43:41.462303Z",
"structure_string": "Tm6 Al24 Os8\n1.0\n4.405564 -7.630661 0.000000\n4.405564 7.630661 0.000000\n0.000000 0.000000 9.531638\nTm Al Os\n6 24 8\ndirect\n0.194051 0.388102 0.250000 Tm\n0.805949 0.611898 0.750000 Tm\n0.611898 0.805949 0.250000 Tm\n0.388102 0.194051 0.750000 Tm\n0.194051 0.805949 0.250000 Tm\n0.805949 0.194051 0.750000 Tm\n0.333333 0.666667 0.015491 Al\n0.666667 0.333333 0.984509 Al\n0.666667 0.333333 0.515491 Al\n0.333333 0.666667 0.484509 Al\n0.162665 0.325330 0.576257 Al\n0.837335 0.674670 0.423743 Al\n0.674670 0.837335 0.576257 Al\n0.837335 0.674670 0.076257 Al\n0.325330 0.162665 0.423743 Al\n0.162665 0.325330 0.923743 Al\n0.162665 0.837335 0.576257 Al\n0.325330 0.162665 0.076257 Al\n0.837335 0.162665 0.423743 Al\n0.674670 0.837335 0.923743 Al\n0.837335 0.162665 0.076257 Al\n0.162665 0.837335 0.923743 Al\n0.559765 0.119530 0.250000 Al\n0.440235 0.880470 0.750000 Al\n0.880470 0.440235 0.250000 Al\n0.119530 0.559765 0.750000 Al\n0.559765 0.440235 0.250000 Al\n0.440235 0.559765 0.750000 Al\n0.000000 0.000000 0.250000 Al\n0.000000 0.000000 0.750000 Al\n0.500000 0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.000000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n",
"nsites": 38,
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"elements": [
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],
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"density": 8.247547473711121,
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"volume": 640.8571149711875,
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"formula_full": "Tm6 Al24 Os8",
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"updated_at": "2021-11-28T01:36:14.567000Z",
"spacegroup": 194
},
{
"id": "mp-1196140",
"created_at": "2022-09-04T14:43:41.470988Z",
"structure_string": "Nb8 P32 Se24 Cl40\n1.0\n12.754701 0.000000 0.000000\n0.000000 13.690490 0.000000\n0.000000 0.000000 19.426230\nNb P Se Cl\n8 32 24 40\ndirect\n0.835882 0.927025 0.760877 Nb\n0.164118 0.572975 0.260877 Nb\n0.164118 0.072975 0.239123 Nb\n0.835882 0.427025 0.739123 Nb\n0.664118 0.927025 0.260877 Nb\n0.335882 0.572975 0.760877 Nb\n0.335882 0.072975 0.739123 Nb\n0.664118 0.427025 0.239123 Nb\n0.908701 0.842972 0.891354 P\n0.091299 0.657028 0.391354 P\n0.091299 0.157028 0.108646 P\n0.908701 0.342972 0.608646 P\n0.073019 0.830061 0.929899 P\n0.926981 0.669939 0.429899 P\n0.926981 0.169939 0.070101 P\n0.073019 0.330061 0.570101 P\n0.981006 0.694876 0.901799 P\n0.018994 0.805124 0.401799 P\n0.018994 0.305124 0.098201 P\n0.981006 0.194876 0.598201 P\n0.894732 0.780111 0.061024 P\n0.105268 0.719889 0.561024 P\n0.105268 0.219889 0.938976 P\n0.894732 0.280111 0.438976 P\n0.591299 0.842972 0.391354 P\n0.408701 0.657028 0.891354 P\n0.408701 0.157028 0.608646 P\n0.591299 0.342972 0.108646 P\n0.426981 0.830061 0.429899 P\n0.573019 0.669939 0.929899 P\n0.573019 0.169939 0.570101 P\n0.426981 0.330061 0.070101 P\n0.518994 0.694876 0.401799 P\n0.481006 0.805124 0.901799 P\n0.481006 0.305124 0.598201 P\n0.518994 0.194876 0.098201 P\n0.605268 0.780111 0.561024 P\n0.394732 0.719889 0.061024 P\n0.394732 0.219889 0.438976 P\n0.605268 0.280111 0.938976 P\n0.801474 0.866272 0.982079 Se\n0.198526 0.633728 0.482079 Se\n0.198526 0.133728 0.017921 Se\n0.801474 0.366272 0.517921 Se\n0.056440 0.847634 0.044584 Se\n0.943560 0.652366 0.544584 Se\n0.943560 0.152366 0.955416 Se\n0.056440 0.347634 0.455416 Se\n0.915682 0.637623 0.002053 Se\n0.084318 0.862377 0.502053 Se\n0.084318 0.362377 0.997947 Se\n0.915682 0.137623 0.497947 Se\n0.698526 0.866272 0.482079 Se\n0.301474 0.633728 0.982079 Se\n0.301474 0.133728 0.517921 Se\n0.698526 0.366272 0.017921 Se\n0.443560 0.847634 0.544584 Se\n0.556440 0.652366 0.044584 Se\n0.556440 0.152366 0.455416 Se\n0.443560 0.347634 0.955416 Se\n0.584318 0.637623 0.502053 Se\n0.415682 0.862377 0.002053 Se\n0.415682 0.362377 0.497947 Se\n0.584318 0.137623 0.997947 Se\n0.776104 0.987782 0.658142 Cl\n0.223896 0.512218 0.158142 Cl\n0.223896 0.012218 0.341858 Cl\n0.776104 0.487782 0.841858 Cl\n0.960596 0.047730 0.785899 Cl\n0.039404 0.452270 0.285899 Cl\n0.039404 0.952270 0.214101 Cl\n0.960596 0.547730 0.714101 Cl\n0.718277 0.008351 0.834489 Cl\n0.281723 0.491649 0.334489 Cl\n0.281723 0.991649 0.165511 Cl\n0.718277 0.508351 0.665511 Cl\n0.729692 0.787508 0.767224 Cl\n0.270308 0.712492 0.267224 Cl\n0.270308 0.212492 0.232776 Cl\n0.729692 0.287508 0.732776 Cl\n0.973090 0.828253 0.720315 Cl\n0.026910 0.671747 0.220315 Cl\n0.026910 0.171747 0.279685 Cl\n0.973090 0.328253 0.779685 Cl\n0.723896 0.987782 0.158142 Cl\n0.276104 0.512218 0.658142 Cl\n0.276104 0.012218 0.841858 Cl\n0.723896 0.487782 0.341858 Cl\n0.539404 0.047730 0.285899 Cl\n0.460596 0.452270 0.785899 Cl\n0.460596 0.952270 0.714101 Cl\n0.539404 0.547730 0.214101 Cl\n0.781723 0.008351 0.334489 Cl\n0.218277 0.491649 0.834489 Cl\n0.218277 0.991649 0.665511 Cl\n0.781723 0.508351 0.165511 Cl\n0.770308 0.787508 0.267224 Cl\n0.229692 0.712492 0.767224 Cl\n0.229692 0.212492 0.732776 Cl\n0.770308 0.287508 0.232776 Cl\n0.526910 0.828253 0.220315 Cl\n0.473090 0.671747 0.720315 Cl\n0.473090 0.171747 0.779685 Cl\n0.526910 0.328253 0.279685 Cl\n",
"nsites": 104,
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"elements": [
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"P",
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],
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