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{
"id": "mp-1142770",
"created_at": "2022-09-04T14:47:22.279405Z",
"structure_string": "Si12 Sn12 O48\n1.0\n-5.840426 5.840426 5.840426\n5.840426 -5.840426 5.840426\n5.840426 5.840426 -5.840426\nSi Sn O\n12 12 48\ndirect\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.875000 0.250000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.875000 0.625000 0.250000 Sn\n0.625000 0.250000 0.875000 Sn\n0.875000 0.750000 0.625000 Sn\n0.750000 0.625000 0.875000 Sn\n0.250000 0.875000 0.625000 Sn\n0.625000 0.875000 0.750000 Sn\n0.125000 0.375000 0.750000 Sn\n0.375000 0.750000 0.125000 Sn\n0.125000 0.250000 0.375000 Sn\n0.250000 0.375000 0.125000 Sn\n0.750000 0.125000 0.375000 Sn\n0.375000 0.125000 0.250000 Sn\n0.470177 0.369504 0.275852 O\n0.305674 0.899326 0.029823 O\n0.600674 0.906348 0.130496 O\n0.593652 0.194326 0.224148 O\n0.130496 0.029823 0.224148 O\n0.194326 0.224148 0.593652 O\n0.194326 0.470177 0.600674 O\n0.224148 0.593652 0.194326 O\n0.369504 0.593652 0.899326 O\n0.906348 0.275852 0.305674 O\n0.275852 0.305674 0.906348 O\n0.224148 0.130496 0.029823 O\n0.470177 0.600674 0.194326 O\n0.899326 0.369504 0.593652 O\n0.029823 0.224148 0.130496 O\n0.600674 0.194326 0.470177 O\n0.593652 0.899326 0.369504 O\n0.029823 0.305674 0.899326 O\n0.906348 0.130496 0.600674 O\n0.630496 0.406348 0.100674 O\n0.369504 0.275852 0.470177 O\n0.275852 0.470177 0.369504 O\n0.899326 0.029823 0.305674 O\n0.305674 0.906348 0.275852 O\n0.529823 0.630496 0.724148 O\n0.694326 0.100674 0.970177 O\n0.399326 0.093652 0.869504 O\n0.406348 0.805674 0.775852 O\n0.869504 0.970177 0.775852 O\n0.805674 0.775852 0.406348 O\n0.805674 0.529823 0.399326 O\n0.775852 0.406348 0.805674 O\n0.694326 0.093652 0.724148 O\n0.100674 0.970177 0.694326 O\n0.724148 0.529823 0.630496 O\n0.630496 0.724148 0.529823 O\n0.869504 0.399326 0.093652 O\n0.093652 0.869504 0.399326 O\n0.970177 0.694326 0.100674 O\n0.406348 0.100674 0.630496 O\n0.399326 0.805674 0.529823 O\n0.970177 0.775852 0.869504 O\n0.100674 0.630496 0.406348 O\n0.529823 0.399326 0.805674 O\n0.775852 0.869504 0.970177 O\n0.724148 0.694326 0.093652 O\n0.093652 0.724148 0.694326 O\n0.130496 0.600674 0.906348 O\n",
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"elements": [
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"Sn",
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],
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"density": 5.271001817919863,
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"volume": 796.8811765453473,
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"formula_full": "Si12 Sn12 O48",
"formula_reduced": "SiSnO4",
"formula_anonymous": "ABC4",
"energy": -518.29206687,
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"updated_at": "2021-11-28T01:38:05.329000Z",
"spacegroup": 230
},
{
"id": "mp-756779",
"created_at": "2022-09-04T14:42:27.549451Z",
"structure_string": "Fe8 O12 F4\n1.0\n3.008457 -6.908212 0.000000\n3.008457 6.908212 0.000000\n0.000000 0.000000 6.390592\nFe O F\n8 12 4\ndirect\n0.372919 0.124425 0.750000 Fe\n0.875575 0.627081 0.750000 Fe\n0.613982 0.386018 0.250000 Fe\n0.127613 0.872387 0.250000 Fe\n0.872387 0.127613 0.750000 Fe\n0.386018 0.613982 0.750000 Fe\n0.124425 0.372919 0.250000 Fe\n0.627081 0.875575 0.250000 Fe\n0.534460 0.465540 0.750000 O\n0.375204 0.125895 0.444617 O\n0.874105 0.624796 0.444617 O\n0.375204 0.125895 0.055383 O\n0.125895 0.375204 0.555383 O\n0.624796 0.874105 0.555383 O\n0.874105 0.624796 0.055383 O\n0.210945 0.789055 0.750000 O\n0.465540 0.534460 0.250000 O\n0.789055 0.210945 0.250000 O\n0.125895 0.375204 0.944617 O\n0.624796 0.874105 0.944617 O\n0.021826 0.978174 0.750000 F\n0.724806 0.275194 0.750000 F\n0.978174 0.021826 0.250000 F\n0.275194 0.724806 0.250000 F\n",
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"elements": [
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],
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"density": 4.468075772152182,
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"updated_at": "2021-11-28T01:35:46.722000Z",
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},
{
"id": "mp-764589",
"created_at": "2022-09-04T14:47:11.560210Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n-5.247024 0.000000 0.000000\n-0.002339 -9.145588 0.000000\n2.571871 4.419269 10.148404\nLi Fe B O\n4 8 8 24\ndirect\n0.028753 0.032993 0.397150 Li\n0.483244 0.507104 0.657746 Li\n0.988381 0.010498 0.666595 Li\n0.765267 0.748170 0.158833 Li\n0.017859 0.359951 0.374320 Fe\n0.272436 0.933341 0.884530 Fe\n0.471460 0.152956 0.628371 Fe\n0.236393 0.561569 0.131139 Fe\n0.770379 0.429753 0.875403 Fe\n0.527760 0.842579 0.386080 Fe\n0.963685 0.658187 0.628179 Fe\n0.749672 0.069486 0.129141 Fe\n0.025837 0.683983 0.372944 B\n0.263031 0.600765 0.875978 B\n0.480477 0.820698 0.635565 B\n0.238053 0.888015 0.128188 B\n0.514392 0.186019 0.379245 B\n0.767063 0.100811 0.875796 B\n0.976033 0.314644 0.621837 B\n0.729333 0.404236 0.130793 B\n0.012990 0.070638 0.857344 O\n0.138067 0.714058 0.838248 O\n0.134418 0.516789 0.929470 O\n0.082967 0.172566 0.608503 O\n0.084898 0.423216 0.583543 O\n0.245254 0.856278 0.677026 O\n0.247701 0.654164 0.322678 O\n0.507793 0.565790 0.856288 O\n0.640817 0.217953 0.840362 O\n0.425635 0.070688 0.416929 O\n0.365736 0.307048 0.376424 O\n0.636697 0.015240 0.924886 O\n0.351462 0.980675 0.078016 O\n0.592643 0.686077 0.633012 O\n0.594795 0.926601 0.595331 O\n0.393563 0.775281 0.160701 O\n0.471305 0.409404 0.126410 O\n0.752521 0.350664 0.673854 O\n0.763981 0.177519 0.349005 O\n0.942033 0.582272 0.423113 O\n0.895425 0.813931 0.369167 O\n0.847954 0.504993 0.083672 O\n0.883183 0.307797 0.179507 O\n0.989579 0.903084 0.147556 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 3.2222361939313284,
"density_atomic": 0.09035043441964165,
"volume": 486.9926778175475,
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"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.41443207,
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"updated_at": "2021-11-28T01:38:00.248000Z",
"spacegroup": 1
},
{
"id": "mp-849554",
"created_at": "2022-09-04T14:47:11.697025Z",
"structure_string": "Li8 Mn12 B12 O36\n1.0\n6.338812 8.273860 0.000000\n-6.338812 8.273860 0.000000\n0.000000 4.144290 7.175755\nLi Mn B O\n8 12 12 36\ndirect\n0.981146 0.487535 0.296996 Li\n0.735947 0.735947 0.297362 Li\n0.526021 0.526021 0.972234 Li\n0.487535 0.981146 0.296996 Li\n0.024530 0.024530 0.983718 Li\n0.615138 0.111137 0.726785 Li\n0.111137 0.615138 0.726785 Li\n0.366416 0.366416 0.708781 Li\n0.813829 0.563694 0.005210 Mn\n0.507752 0.255690 0.339192 Mn\n0.255690 0.507752 0.339192 Mn\n0.761194 0.005109 0.377390 Mn\n0.929823 0.174916 0.642415 Mn\n0.681761 0.428436 0.628370 Mn\n0.428436 0.681761 0.628370 Mn\n0.563694 0.813829 0.005210 Mn\n0.314506 0.062924 0.014448 Mn\n0.062924 0.314506 0.014448 Mn\n0.005109 0.761194 0.377390 Mn\n0.174916 0.929823 0.642415 Mn\n0.999904 0.746072 0.015781 B\n0.707283 0.707283 0.658203 B\n0.746072 0.999904 0.015781 B\n0.958225 0.465919 0.661781 B\n0.465919 0.958225 0.661781 B\n0.543358 0.543358 0.324243 B\n0.208245 0.208245 0.666319 B\n0.796997 0.281792 0.345478 B\n0.040016 0.040016 0.337067 B\n0.501494 0.249718 0.988468 B\n0.249718 0.501494 0.988468 B\n0.281792 0.796997 0.345478 B\n0.942981 0.700721 0.211184 O\n0.652336 0.652336 0.576807 O\n0.906367 0.406199 0.582758 O\n0.586365 0.356103 0.906170 O\n0.356103 0.586365 0.906170 O\n0.851031 0.085971 0.921382 O\n0.462732 0.181949 0.178185 O\n0.181949 0.462732 0.178185 O\n0.700721 0.942981 0.211184 O\n0.668861 0.668861 0.848487 O\n0.930716 0.430699 0.848895 O\n0.967478 0.684335 0.919482 O\n0.975062 0.975062 0.264953 O\n0.487375 0.487375 0.241758 O\n0.406199 0.906367 0.582758 O\n0.145438 0.145438 0.602819 O\n0.751888 0.210832 0.269117 O\n0.210832 0.751888 0.269117 O\n0.804822 0.804822 0.539770 O\n0.570882 0.049956 0.543625 O\n0.049956 0.570882 0.543625 O\n0.640764 0.640764 0.209862 O\n0.304211 0.304211 0.545920 O\n0.881712 0.387063 0.226595 O\n0.085971 0.851031 0.921382 O\n0.503234 0.503234 0.515956 O\n0.430699 0.930716 0.848895 O\n0.171060 0.171060 0.858220 O\n0.755061 0.245846 0.538226 O\n0.455996 0.211512 0.877874 O\n0.211512 0.455996 0.877874 O\n0.684335 0.967478 0.919482 O\n0.132275 0.132275 0.207924 O\n0.387063 0.881712 0.226595 O\n0.003663 0.003663 0.524240 O\n0.245846 0.755061 0.538226 O\n",
"nsites": 68,
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"elements": [
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"B",
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],
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"density": 3.1338279607695565,
"density_atomic": 0.09034315962189866,
"volume": 752.6856519585041,
"volume_molar": 6.665851388421295,
"formula_full": "Li8 Mn12 B12 O36",
"formula_reduced": "Li2Mn3(BO3)3",
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"energy": -548.5730680500001,
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"updated_at": "2021-11-28T01:37:53.851000Z",
"spacegroup": 8
},
{
"id": "mp-755283",
"created_at": "2022-09-04T14:39:30.836826Z",
"structure_string": "Li12 Fe4 P4 C4 O28\n1.0\n8.375961 -0.012980 -0.002768\n-0.008470 5.241982 6.541062\n0.006022 -5.255219 6.551845\nLi Fe P C O\n12 4 4 4 28\ndirect\n0.229384 0.725132 0.774649 Li\n0.229345 0.225158 0.274654 Li\n0.403058 0.226000 0.774143 Li\n0.403005 0.726081 0.273964 Li\n0.027290 0.345596 0.925930 Li\n0.027097 0.845749 0.425754 Li\n0.027970 0.574872 0.154793 Li\n0.027893 0.074818 0.654626 Li\n0.605237 0.843976 0.926665 Li\n0.605234 0.343955 0.426568 Li\n0.605591 0.573442 0.655390 Li\n0.605293 0.073483 0.155518 Li\n0.635508 0.992631 0.507555 Fe\n0.997232 0.993327 0.006788 Fe\n0.635799 0.492763 0.007353 Fe\n0.997504 0.492997 0.506938 Fe\n0.732019 0.268824 0.731137 P\n0.731965 0.768899 0.231188 P\n0.900977 0.269566 0.230569 P\n0.901073 0.769709 0.730371 P\n0.307584 0.487566 0.512249 C\n0.307415 0.987572 0.012217 C\n0.325182 0.489226 0.010711 C\n0.325053 0.989252 0.510673 C\n0.225045 0.593670 0.406259 O\n0.224863 0.093780 0.906336 O\n0.410027 0.594785 0.905558 O\n0.409919 0.094811 0.405540 O\n0.233002 0.378977 0.620761 O\n0.232881 0.878873 0.120642 O\n0.397347 0.379683 0.119509 O\n0.397221 0.879744 0.619497 O\n0.171565 0.497907 0.002326 O\n0.171448 0.997922 0.502237 O\n0.461368 0.494186 0.505611 O\n0.461208 0.994241 0.005518 O\n0.864208 0.415227 0.085077 O\n0.864028 0.915326 0.584916 O\n0.768847 0.914539 0.085351 O\n0.769003 0.414364 0.585242 O\n0.741172 0.694925 0.805033 O\n0.740972 0.194961 0.305099 O\n0.892042 0.195089 0.805218 O\n0.892008 0.695233 0.305286 O\n0.010024 0.648394 0.664349 O\n0.009851 0.148107 0.164679 O\n0.010212 0.835988 0.851265 O\n0.010139 0.335674 0.351569 O\n0.622887 0.334832 0.852324 O\n0.622678 0.834754 0.352376 O\n0.623068 0.646735 0.165940 O\n0.622960 0.146702 0.666036 O\n",
"nsites": 52,
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"elements": [
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],
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"density_atomic": 0.09034216706680116,
"volume": 575.5894693288678,
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"formula_full": "Li12 Fe4 P4 C4 O28",
"formula_reduced": "Li3FePCO7",
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"updated_at": "2021-11-28T01:34:42.744000Z",
"spacegroup": 31
},
{
"id": "mp-778702",
"created_at": "2022-09-04T14:43:22.878872Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.587521 0.012834 0.014640\n0.014494 5.671396 -0.001928\n0.049813 -0.006618 15.316243\nMn O F\n12 14 10\ndirect\n0.001843 0.151882 0.409229 Mn\n0.014306 0.845773 0.240413 Mn\n0.021768 0.163038 0.079337 Mn\n0.030200 0.162310 0.743183 Mn\n0.019293 0.839479 0.579218 Mn\n0.024934 0.855782 0.911929 Mn\n0.504519 0.361079 0.592088 Mn\n0.494709 0.339804 0.921551 Mn\n0.496916 0.347933 0.254611 Mn\n0.507026 0.633173 0.093640 Mn\n0.510447 0.650657 0.424281 Mn\n0.479365 0.637801 0.751097 Mn\n0.218053 0.111421 0.300199 O\n0.232595 0.115233 0.635822 O\n0.219104 0.117996 0.970629 O\n0.235860 0.884460 0.134762 O\n0.217910 0.883911 0.468775 O\n0.237162 0.886787 0.801084 O\n0.280190 0.398162 0.146616 O\n0.277057 0.603628 0.645216 O\n0.276485 0.397798 0.812955 O\n0.727397 0.384642 0.027936 O\n0.725575 0.615247 0.196199 O\n0.715453 0.380423 0.364085 O\n0.726452 0.612649 0.531176 O\n0.724641 0.386044 0.694888 O\n0.253572 0.616717 0.320572 F\n0.258341 0.377967 0.486302 F\n0.269739 0.618358 0.984514 F\n0.728257 0.625154 0.861453 F\n0.768015 0.121625 0.181759 F\n0.752752 0.123680 0.524699 F\n0.756644 0.880808 0.346537 F\n0.755034 0.868406 0.022735 F\n0.774998 0.127438 0.849557 F\n0.763388 0.872734 0.690952 F\n",
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"formula_full": "Mn12 O14 F10",
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},
{
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