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{
"id": "mp-16855",
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"structure_string": "K6 Ta6 Si4 O26\n1.0\n4.602647 -7.972018 0.000000\n4.602647 7.972018 0.000000\n0.000000 0.000000 7.892929\nK Ta Si O\n6 6 4 26\ndirect\n0.402516 0.402516 0.500000 K\n0.000000 0.597484 0.500000 K\n0.611194 0.000000 0.000000 K\n0.388806 0.388806 0.000000 K\n0.597484 0.000000 0.500000 K\n0.000000 0.611194 0.000000 K\n0.237411 0.000000 0.250756 Ta\n0.000000 0.237411 0.749244 Ta\n0.000000 0.237411 0.250756 Ta\n0.762589 0.762589 0.250756 Ta\n0.237411 0.000000 0.749244 Ta\n0.762589 0.762589 0.749244 Ta\n0.666667 0.333333 0.209373 Si\n0.666667 0.333333 0.790627 Si\n0.333333 0.666667 0.790627 Si\n0.333333 0.666667 0.209373 Si\n0.000000 0.231841 0.500000 O\n0.768159 0.768159 0.500000 O\n0.231841 0.000000 0.500000 O\n0.514259 0.695629 0.270862 O\n0.304371 0.818630 0.270862 O\n0.181370 0.485741 0.270862 O\n0.485741 0.181370 0.729138 O\n0.181370 0.485741 0.729138 O\n0.514259 0.695629 0.729138 O\n0.304371 0.818630 0.729138 O\n0.695629 0.514259 0.270862 O\n0.818630 0.304371 0.270862 O\n0.818630 0.304371 0.729138 O\n0.695629 0.514259 0.729138 O\n0.485741 0.181370 0.270862 O\n0.824890 0.000000 0.763793 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n0.267807 0.000000 0.000000 O\n0.732193 0.732193 0.000000 O\n0.000000 0.267807 0.000000 O\n0.824890 0.000000 0.236207 O\n0.175110 0.175110 0.763793 O\n0.000000 0.824890 0.763793 O\n0.000000 0.824890 0.236207 O\n0.175110 0.175110 0.236207 O\n",
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"formula_full": "K6 Ta6 Si4 O26",
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{
"id": "mp-1180529",
"created_at": "2022-09-04T14:41:32.494679Z",
"structure_string": "Li4 Mn4 P4 O20\n1.0\n-2.826071 4.051527 1.558754\n-0.013506 -0.015163 6.938006\n9.285620 3.710319 2.367760\nLi Mn P O\n4 4 4 20\ndirect\n0.448170 0.581861 0.177086 Li\n0.948259 0.081810 0.677065 Li\n0.051898 0.918154 0.322931 Li\n0.551820 0.418163 0.822937 Li\n0.499990 0.500086 0.500011 Mn\n0.999961 0.499995 0.000014 Mn\n0.999934 0.000017 0.999979 Mn\n0.500017 0.999895 0.499984 Mn\n0.000462 0.434020 0.323190 P\n0.500430 0.934009 0.823155 P\n0.499522 0.065968 0.176809 P\n0.999549 0.565982 0.676848 P\n0.281193 0.952605 0.165536 O\n0.781186 0.452649 0.665576 O\n0.218708 0.547449 0.334495 O\n0.718711 0.047407 0.834456 O\n0.363480 0.307518 0.110599 O\n0.863587 0.807552 0.610613 O\n0.136588 0.192512 0.389377 O\n0.636483 0.692474 0.889362 O\n0.641231 0.015993 0.330426 O\n0.141200 0.515972 0.830488 O\n0.858814 0.484036 0.169570 O\n0.358855 0.984053 0.669520 O\n0.745521 0.962864 0.117125 O\n0.245592 0.462866 0.617185 O\n0.754404 0.537062 0.382848 O\n0.254330 0.037066 0.882789 O\n0.130251 0.712303 0.026297 O\n0.630358 0.212315 0.526311 O\n0.369787 0.787688 0.473717 O\n0.869710 0.287655 0.973703 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 3.436012153227919,
"density_atomic": 0.09576938131940167,
"volume": 334.13602091963395,
"volume_molar": 6.288169221763564,
"formula_full": "Li4 Mn4 P4 O20",
"formula_reduced": "LiMnPO5",
"formula_anonymous": "ABCD5",
"energy": -239.77561269,
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"total_magnetization": 7e-07,
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"updated_at": "2021-11-28T01:35:08.443000Z",
"spacegroup": 2
},
{
"id": "mp-1174508",
"created_at": "2022-09-04T14:41:32.504961Z",
"structure_string": "Li14 Mn4 Co6 O24\n1.0\n-2.779104 -4.318127 0.551473\n-2.344449 4.249122 9.447511\n-7.185090 4.626140 -0.001552\nLi Mn Co O\n14 4 6 24\ndirect\n0.250086 0.500180 0.916573 Li\n0.749916 0.499816 0.416760 Li\n0.369182 0.258465 0.537303 Li\n0.867613 0.258996 0.038034 Li\n0.132347 0.740982 0.297168 Li\n0.630850 0.741552 0.795755 Li\n0.377861 0.254621 0.201596 Li\n0.873210 0.253898 0.702245 Li\n0.126732 0.746060 0.956136 Li\n0.622008 0.745415 0.456267 Li\n0.872580 0.253332 0.376712 Li\n0.376663 0.255315 0.876847 Li\n0.623476 0.744642 0.132225 Li\n0.127450 0.746702 0.629989 Li\n0.999933 0.000048 0.998580 Mn\n0.000074 0.999978 0.336758 Mn\n0.500033 0.000075 0.832578 Mn\n0.499922 0.999901 0.499370 Mn\n0.249894 0.500072 0.245000 Co\n0.750130 0.499926 0.745055 Co\n0.000001 0.000004 0.667278 Co\n0.499971 0.999974 0.164261 Co\n0.250034 0.500072 0.588327 Co\n0.749994 0.499933 0.088383 Co\n0.173895 0.116626 0.108620 O\n0.665895 0.119747 0.606485 O\n0.334074 0.880228 0.726405 O\n0.826113 0.883395 0.225201 O\n0.410790 0.608030 0.362605 O\n0.910457 0.607704 0.862937 O\n0.089581 0.392314 0.470576 O\n0.589247 0.391975 0.970610 O\n0.162882 0.116392 0.772707 O\n0.665505 0.120389 0.273475 O\n0.159657 0.117384 0.445404 O\n0.665878 0.120427 0.937552 O\n0.334203 0.879378 0.394456 O\n0.837190 0.883620 0.889163 O\n0.334377 0.879824 0.058325 O\n0.840289 0.882626 0.562839 O\n0.454744 0.607863 0.044784 O\n0.953524 0.608007 0.544961 O\n0.953504 0.608247 0.180307 O\n0.454966 0.607781 0.680794 O\n0.046441 0.391964 0.152971 O\n0.545207 0.392139 0.652616 O\n0.545057 0.392200 0.288526 O\n0.046565 0.391780 0.788478 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.115568166367833,
"density_atomic": 0.11281603847382954,
"volume": 425.47141921788705,
"volume_molar": 5.338018283098094,
"formula_full": "Li14 Mn4 Co6 O24",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -314.37845468,
"energy_per_atom": -6.549551139166667,
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"updated_at": "2021-11-28T01:35:22.498000Z",
"spacegroup": 12
},
{
"id": "mp-1218702",
"created_at": "2022-09-04T14:41:32.517901Z",
"structure_string": "Sr4 Ta2 V2 O12\n1.0\n-3.995938 3.995602 -0.000023\n-3.995937 -3.995601 -0.000047\n0.000065 0.000024 8.138374\nSr Ta V O\n4 2 2 12\ndirect\n0.000001 0.000000 0.999997 Sr\n0.500004 0.499995 0.500004 Sr\n0.000000 0.000000 0.500004 Sr\n0.499996 0.500006 0.999997 Sr\n0.500000 0.000000 0.750001 Ta\n0.000001 0.500001 0.250001 Ta\n0.999993 0.500008 0.749994 V\n0.500003 0.999987 0.249992 V\n0.749381 0.249382 0.750001 O\n0.249401 0.749401 0.250001 O\n0.250618 0.750619 0.750001 O\n0.750600 0.250599 0.250000 O\n0.500000 0.999996 0.505258 O\n0.999997 0.500001 0.005255 O\n0.500001 0.000005 0.994743 O\n0.000003 0.500000 0.494747 O\n0.250621 0.249379 0.750001 O\n0.750599 0.749402 0.250001 O\n0.749379 0.750621 0.750001 O\n0.249402 0.250598 0.250000 O\n",
"nsites": 20,
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"elements": [
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"V",
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],
"chemical_system": "O-Sr-Ta-V",
"density": 6.429647594256583,
"density_atomic": 0.07695936960970157,
"volume": 259.8773885678864,
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"formula_full": "Sr4 Ta2 V2 O12",
"formula_reduced": "Sr2TaVO6",
"formula_anonymous": "ABC2D6",
"energy": -173.31702217,
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"total_magnetization": 5.78e-05,
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"updated_at": "2021-11-28T01:35:27.714000Z",
"spacegroup": 225
},
{
"id": "mp-1112217",
"created_at": "2022-09-04T14:41:32.529227Z",
"structure_string": "K2 Ta1 Cu1 Br6\n1.0\n0.000000 5.319697 5.319697\n5.319697 0.000000 5.319697\n5.319697 5.319697 0.000000\nK Ta Cu Br\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Cu\n0.251396 0.251396 0.748604 Br\n0.251396 0.748604 0.748604 Br\n0.748604 0.748604 0.251396 Br\n0.251396 0.748604 0.251396 Br\n0.748604 0.251396 0.748604 Br\n0.748604 0.251396 0.251396 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.423792714251469,
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"volume": 301.0860851672876,
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"formula_full": "K2 Ta1 Cu1 Br6",
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"energy": -40.45552344,
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"spacegroup": 225
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{
"id": "mp-1034395",
"created_at": "2022-09-04T14:41:32.545079Z",
"structure_string": "Ba1 Mg14 Nb1 O16\n1.0\n8.790378 0.000000 0.000000\n0.000000 8.790378 -0.000000\n0.000000 0.000000 4.531280\nBa Mg Nb O\n1 14 1 16\ndirect\n0.000000 0.000000 -0.000000 Ba\n0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.000000 0.263794 0.500000 Mg\n0.000000 0.736206 0.500000 Mg\n0.500000 0.246663 0.500000 Mg\n0.500000 0.753337 0.500000 Mg\n0.263794 0.000000 0.500000 Mg\n0.246663 0.500000 0.500000 Mg\n0.736206 0.000000 0.500000 Mg\n0.753337 0.500000 0.500000 Mg\n0.256175 0.256175 0.000000 Mg\n0.256175 0.743825 -0.000000 Mg\n0.743825 0.256175 0.000000 Mg\n0.743825 0.743825 -0.000000 Mg\n0.500000 0.500000 -0.000000 Nb\n0.280064 0.000000 -0.000000 O\n0.244341 0.500000 0.000000 O\n0.719936 0.000000 0.000000 O\n0.755659 0.500000 -0.000000 O\n0.251026 0.251026 0.500000 O\n0.251026 0.748974 0.500000 O\n0.748974 0.251026 0.500000 O\n0.748974 0.748974 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.280064 0.000000 O\n0.000000 0.719936 -0.000000 O\n0.500000 0.244341 0.000000 O\n0.500000 0.755659 -0.000000 O\n",
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"formula_full": "Ba1 Mg14 Nb1 O16",
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{
"id": "mp-1042009",
"created_at": "2022-09-04T14:41:27.911640Z",
"structure_string": "Ca4 V4 P8 O28\n1.0\n6.313761 0.010624 0.167517\n-1.404718 12.382038 1.419349\n-0.016933 -0.008172 7.149255\nCa V P O\n4 4 8 28\ndirect\n0.659636 0.355319 0.635414 Ca\n0.159636 0.855283 0.635487 Ca\n0.840359 0.144716 0.364513 Ca\n0.340363 0.644679 0.364579 Ca\n0.822242 0.565885 0.187131 V\n0.177765 0.434112 0.812870 V\n0.322285 0.065868 0.187202 V\n0.677715 0.934134 0.812817 V\n0.500612 0.329108 0.121923 P\n0.000593 0.829095 0.121931 P\n0.999411 0.170905 0.878074 P\n0.499389 0.670892 0.878073 P\n0.345613 0.110276 0.620830 P\n0.845612 0.610242 0.620830 P\n0.154389 0.389759 0.379165 P\n0.654384 0.889722 0.379174 P\n0.456451 0.366152 0.915393 O\n0.956399 0.866151 0.915434 O\n0.043603 0.133849 0.084570 O\n0.543553 0.633847 0.084603 O\n0.655317 0.407083 0.212404 O\n0.155301 0.907065 0.212448 O\n0.844700 0.092935 0.787560 O\n0.344685 0.592918 0.787589 O\n0.550987 0.211523 0.149548 O\n0.050991 0.711512 0.149523 O\n0.949013 0.288487 0.850476 O\n0.449011 0.788477 0.850453 O\n0.955540 0.315098 0.447705 O\n0.455519 0.815071 0.447699 O\n0.544474 0.184926 0.552297 O\n0.044459 0.684905 0.552288 O\n0.191443 0.085898 0.462618 O\n0.691456 0.585841 0.462630 O\n0.308543 0.414160 0.537365 O\n0.808544 0.914099 0.537394 O\n0.232158 0.174781 0.768448 O\n0.732150 0.674727 0.768474 O\n0.267850 0.325274 0.231521 O\n0.767847 0.825219 0.231558 O\n0.107510 0.497877 0.271059 O\n0.607553 0.997845 0.271079 O\n0.392449 0.002153 0.728919 O\n0.892495 0.502124 0.728934 O\n",
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"formula_full": "Ca4 V4 P8 O28",
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{
"id": "mp-1201833",
"created_at": "2022-09-04T14:41:32.505939Z",
"structure_string": "Fe6 Pb1 S4 O28\n1.0\n12.123163 -3.522934 0.000000\n12.123163 3.522934 0.000000\n11.099415 0.000000 6.015407\nFe Pb S O\n6 1 4 28\ndirect\n0.258617 0.739729 0.258617 Fe\n0.258617 0.258617 0.739729 Fe\n0.739729 0.258617 0.258617 Fe\n0.741383 0.260271 0.741383 Fe\n0.741383 0.741383 0.260271 Fe\n0.260271 0.741383 0.741383 Fe\n0.000000 0.000000 0.000000 Pb\n0.846821 0.846821 0.846821 S\n0.153179 0.153179 0.153179 S\n0.345828 0.345828 0.345828 S\n0.654172 0.654172 0.654172 S\n0.806069 0.806069 0.806069 O\n0.193931 0.193931 0.193931 O\n0.305459 0.305459 0.305459 O\n0.694541 0.694541 0.694541 O\n0.754656 0.408008 0.754656 O\n0.754656 0.754656 0.408008 O\n0.408008 0.754656 0.754656 O\n0.245344 0.591992 0.245344 O\n0.245344 0.245344 0.591992 O\n0.591992 0.245344 0.245344 O\n0.255504 0.907413 0.255504 O\n0.255504 0.255504 0.907413 O\n0.907413 0.255504 0.255504 O\n0.744496 0.092587 0.744496 O\n0.744496 0.744496 0.092587 O\n0.092587 0.744496 0.744496 O\n0.958245 0.289116 0.958245 O\n0.958245 0.958245 0.289116 O\n0.289116 0.958245 0.958245 O\n0.041755 0.710884 0.041755 O\n0.041755 0.041755 0.710884 O\n0.710884 0.041755 0.041755 O\n0.442765 0.826656 0.442765 O\n0.442765 0.442765 0.826656 O\n0.826656 0.442765 0.442765 O\n0.557235 0.173344 0.557235 O\n0.557235 0.557235 0.173344 O\n0.173344 0.557235 0.557235 O\n",
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"formula_full": "Fe6 Pb1 S4 O28",
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