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{
"id": "mp-1023149",
"created_at": "2022-09-04T14:39:05.524906Z",
"structure_string": "Ca2 Mg12 Sb2\n1.0\n5.415906 0.000000 0.000000\n0.000000 6.292153 0.000000\n0.000000 0.000000 11.657814\nCa Mg Sb\n2 12 2\ndirect\n0.500000 0.000000 0.169532 Ca\n0.500000 0.500000 0.669532 Ca\n0.500000 0.248770 0.417475 Mg\n0.500000 0.751230 0.417475 Mg\n0.000000 0.746417 0.078809 Mg\n0.000000 0.253583 0.078809 Mg\n0.000000 0.000000 0.338071 Mg\n0.000000 0.500000 0.335576 Mg\n0.500000 0.748770 0.917475 Mg\n0.500000 0.251230 0.917475 Mg\n0.000000 0.246417 0.578809 Mg\n0.000000 0.753583 0.578809 Mg\n0.000000 0.500000 0.838071 Mg\n0.000000 0.000000 0.835576 Mg\n0.500000 0.500000 0.164250 Sb\n0.500000 0.000000 0.664250 Sb\n",
"nsites": 16,
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"Mg",
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],
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"formula_full": "Ca2 Mg12 Sb2",
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"spacegroup": 38
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{
"id": "mp-3897",
"created_at": "2022-09-04T14:39:47.432369Z",
"structure_string": "Sm8 P8 S32\n1.0\n-5.474916 5.474916 9.655942\n5.474916 -5.474916 9.655942\n5.474916 5.474916 -9.655942\nSm P S\n8 8 32\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Sm\n0.250000 0.750000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.750000 0.750000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.000000 0.500000 0.500000 Sm\n0.250000 0.250000 0.000000 Sm\n0.125000 0.412675 0.787675 P\n0.125000 0.912675 0.287675 P\n0.662675 0.875000 0.287675 P\n0.587325 0.375000 0.712325 P\n0.625000 0.837325 0.712325 P\n0.625000 0.337325 0.212325 P\n0.087325 0.375000 0.212325 P\n0.162675 0.875000 0.787675 P\n0.487236 0.213512 0.454569 S\n0.758943 0.032667 0.545431 S\n0.782667 0.737236 0.773724 S\n0.963512 0.008943 0.226276 S\n0.491057 0.536488 0.773724 S\n0.762764 0.717333 0.226276 S\n0.286488 0.012764 0.545431 S\n0.467333 0.741057 0.454569 S\n0.278667 0.465761 0.317420 S\n0.215761 0.398341 0.687094 S\n0.711247 0.528667 0.312906 S\n0.971333 0.788753 0.687094 S\n0.101659 0.284239 0.312906 S\n0.538753 0.351659 0.317420 S\n0.034239 0.221333 0.682580 S\n0.148341 0.961247 0.682580 S\n0.471333 0.784239 0.182580 S\n0.534239 0.851659 0.812906 S\n0.038753 0.721333 0.187094 S\n0.778667 0.461247 0.812906 S\n0.648341 0.965761 0.187094 S\n0.211247 0.898341 0.182580 S\n0.715761 0.028667 0.817420 S\n0.601659 0.288753 0.817420 S\n0.991057 0.217333 0.954569 S\n0.967333 0.512764 0.726276 S\n0.786488 0.241057 0.273724 S\n0.258943 0.713512 0.726276 S\n0.987236 0.532667 0.273724 S\n0.463512 0.237236 0.954569 S\n0.282667 0.508943 0.045431 S\n0.262764 0.036488 0.045431 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"P",
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],
"chemical_system": "P-S-Sm",
"density": 3.552398889065006,
"density_atomic": 0.04146022713405331,
"volume": 1157.736059785723,
"volume_molar": 14.52510315616125,
"formula_full": "Sm8 P8 S32",
"formula_reduced": "SmPS4",
"formula_anonymous": "ABC4",
"energy": -279.52625933,
"energy_per_atom": -5.823463736041667,
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"updated_at": "2021-11-28T01:34:23.458000Z",
"spacegroup": 142
},
{
"id": "mp-849605",
"created_at": "2022-09-04T14:39:21.443066Z",
"structure_string": "Li8 Mn8 P16 O56\n1.0\n9.742829 0.000000 0.000000\n-0.254618 9.792094 0.000000\n-0.006904 -2.235663 10.896484\nLi Mn P O\n8 8 16 56\ndirect\n0.291940 0.115383 0.451787 Li\n0.896991 0.089176 0.021924 Li\n0.403310 0.417367 0.974231 Li\n0.031848 0.404987 0.506481 Li\n0.891168 0.652887 0.041323 Li\n0.109196 0.909670 0.979301 Li\n0.421848 0.830066 0.459114 Li\n0.716961 0.886980 0.549767 Li\n0.072170 0.197270 0.671128 Mn\n0.772464 0.276863 0.836218 Mn\n0.291431 0.236788 0.171157 Mn\n0.577333 0.299867 0.332655 Mn\n0.423926 0.700817 0.676330 Mn\n0.707209 0.760188 0.828066 Mn\n0.229519 0.720018 0.163316 Mn\n0.929773 0.803452 0.334976 Mn\n0.552731 0.020699 0.750275 P\n0.288939 0.119812 0.880719 P\n0.069492 0.060650 0.245030 P\n0.850852 0.128917 0.435210 P\n0.349838 0.379892 0.579163 P\n0.576863 0.429933 0.758518 P\n0.939670 0.529123 0.754600 P\n0.791104 0.381055 0.115494 P\n0.210354 0.614397 0.882909 P\n0.064147 0.462791 0.239707 P\n0.424741 0.566656 0.240799 P\n0.650719 0.622421 0.417608 P\n0.147362 0.872952 0.564859 P\n0.931645 0.936250 0.756174 P\n0.713123 0.882173 0.118502 P\n0.445613 0.974327 0.241793 P\n0.573077 0.006885 0.615114 O\n0.161232 0.026369 0.553128 O\n0.921450 0.085108 0.728238 O\n0.660044 0.103471 0.838383 O\n0.410579 0.096963 0.780202 O\n0.178000 0.191141 0.816269 O\n0.346250 0.226264 0.994920 O\n0.749646 0.023328 0.097293 O\n0.933657 0.126636 0.307171 O\n0.063358 0.063279 0.110161 O\n0.458820 0.129449 0.217880 O\n0.715465 0.190335 0.414385 O\n0.192824 0.155250 0.302819 O\n0.944634 0.220596 0.534555 O\n0.420129 0.289665 0.469104 O\n0.689402 0.331824 0.694694 O\n0.203359 0.321813 0.594301 O\n0.941813 0.385958 0.798336 O\n0.430738 0.367243 0.701835 O\n0.578880 0.415202 0.891366 O\n0.241180 0.476641 0.910529 O\n0.837033 0.268872 0.001558 O\n0.668729 0.321883 0.178839 O\n0.913595 0.391513 0.215211 O\n0.410534 0.419084 0.267342 O\n0.159078 0.370235 0.146009 O\n0.915001 0.521455 0.621529 O\n0.654624 0.470338 0.431553 O\n0.346615 0.535534 0.573862 O\n0.097151 0.468882 0.371146 O\n0.847415 0.627080 0.848853 O\n0.588152 0.579603 0.733928 O\n0.090458 0.600058 0.782189 O\n0.326665 0.691623 0.827511 O\n0.150442 0.718279 0.999136 O\n0.774127 0.518283 0.080722 O\n0.407132 0.577090 0.107806 O\n0.573942 0.625947 0.289141 O\n0.059220 0.608485 0.198972 O\n0.791980 0.689146 0.406322 O\n0.321979 0.676222 0.309670 O\n0.567420 0.715647 0.519521 O\n0.061489 0.781630 0.461809 O\n0.807129 0.843073 0.699134 O\n0.287067 0.813418 0.582839 O\n0.540268 0.866380 0.783537 O\n0.941033 0.932540 0.890818 O\n0.067175 0.869611 0.691764 O\n0.252658 0.981271 0.908695 O\n0.664918 0.775298 0.002849 O\n0.826768 0.808131 0.180983 O\n0.589247 0.898913 0.217259 O\n0.340634 0.891351 0.150428 O\n0.079922 0.910840 0.271938 O\n0.840040 0.976691 0.449903 O\n0.415751 0.976744 0.374837 O\n",
"nsites": 88,
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.013540571587745,
"density_atomic": 0.08465168995812346,
"volume": 1039.5539657097563,
"volume_molar": 7.114023078545871,
"formula_full": "Li8 Mn8 P16 O56",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -672.8776364400001,
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"updated_at": "2021-11-28T01:34:23.453000Z",
"spacegroup": 1
},
{
"id": "mp-1247079",
"created_at": "2022-09-04T14:39:45.330044Z",
"structure_string": "Mg2 Co1 Mo3 S8\n1.0\n6.321545 -0.050935 3.566901\n2.059189 5.977430 3.566910\n-0.071943 -0.050897 7.258440\nMg Co Mo S\n2 1 3 8\ndirect\n0.878050 0.878021 0.878030 Mg\n0.121948 0.121984 0.121969 Mg\n0.500002 0.500004 0.499993 Co\n0.500003 0.499995 0.000001 Mo\n0.000001 0.499994 0.500009 Mo\n0.500002 0.999996 0.500006 Mo\n0.739905 0.739931 0.739931 S\n0.270328 0.270291 0.711873 S\n0.270341 0.711873 0.270300 S\n0.711859 0.270307 0.270299 S\n0.729648 0.288133 0.729687 S\n0.288141 0.729688 0.729694 S\n0.260093 0.260064 0.260081 S\n0.729685 0.729713 0.288128 S\n",
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"elements": [
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"Mo",
"S"
],
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"density": 3.902876267792344,
"density_atomic": 0.05047704653022055,
"volume": 277.3537867675799,
"volume_molar": 11.930453887381368,
"formula_full": "Mg2 Co1 Mo3 S8",
"formula_reduced": "Mg2CoMo3S8",
"formula_anonymous": "AB2C3D8",
"energy": -87.92547376,
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"spacegroup": 166
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{
"id": "mp-1227286",
"created_at": "2022-09-04T14:39:25.503635Z",
"structure_string": "Ba2 Y2 Mn2 Co2 O10\n1.0\n3.920579 0.000032 0.000606\n0.000032 3.920589 0.001634\n0.002321 0.006362 15.645102\nBa Y Mn Co O\n2 2 2 2 10\ndirect\n0.999779 0.000492 0.491996 Ba\n0.000396 0.000107 0.992017 Ba\n0.000045 0.999878 0.252685 Y\n0.999855 0.000022 0.752672 Y\n0.499944 0.499920 0.631940 Mn\n0.500331 0.499417 0.131990 Mn\n0.500488 0.500098 0.866196 Co\n0.499731 0.500604 0.366221 Co\n0.499913 0.500097 0.002193 O\n0.500034 0.500041 0.502176 O\n0.000327 0.499901 0.342268 O\n0.999332 0.499999 0.842270 O\n0.500027 0.999417 0.342292 O\n0.499836 0.000070 0.842247 O\n0.000006 0.500113 0.160222 O\n0.999953 0.500121 0.660199 O\n0.499990 0.999784 0.160222 O\n0.500012 0.999920 0.660197 O\n",
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"volume": 240.48048645988132,
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"formula_full": "Ba2 Y2 Mn2 Co2 O10",
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{
"id": "mp-1219507",
"created_at": "2022-09-04T14:39:38.425679Z",
"structure_string": "Re1 Pt1\n1.0\n4.642233 -1.386192 0.000000\n4.642233 1.386192 0.000000\n4.228310 0.000000 2.365005\nRe Pt\n1 1\ndirect\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Pt\n",
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{
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"structure_string": "Rb2 Yb2 Be2 F12\n1.0\n6.094991 0.000000 0.000000\n0.000000 6.479750 0.000000\n0.000000 2.805548 6.745989\nRb Yb Be F\n2 2 2 12\ndirect\n0.250000 0.082132 0.770617 Rb\n0.750000 0.917868 0.229383 Rb\n0.250000 0.356581 0.222513 Yb\n0.750000 0.643419 0.777487 Yb\n0.250000 0.767978 0.461385 Be\n0.750000 0.232022 0.538615 Be\n0.457559 0.772423 0.583870 F\n0.542441 0.227577 0.416130 F\n0.957559 0.227577 0.416130 F\n0.042441 0.772423 0.583870 F\n0.250000 0.561376 0.404674 F\n0.750000 0.438624 0.595326 F\n0.497429 0.637725 0.027327 F\n0.502571 0.362275 0.972673 F\n0.997429 0.362275 0.972673 F\n0.002571 0.637725 0.027327 F\n0.250000 0.985665 0.258575 F\n0.750000 0.014335 0.741425 F\n",
"nsites": 18,
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"elements": [
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"volume": 266.42621053676123,
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"formula_full": "Rb2 Yb2 Be2 F12",
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"energy": -97.10520471,
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{
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{
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"structure_string": "Sr1 Pb3\n1.0\n5.051975 0.000000 0.000000\n0.000000 5.051975 0.000000\n0.000000 0.000000 5.051975\nSr Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n",
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{
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"structure_string": "Li4 Ti3 Ni3 W2 O16\n1.0\n5.990599 0.011066 -0.047123\n-2.985901 5.145228 -0.014976\n-0.075956 -0.072051 9.748319\nLi Ti Ni W O\n4 3 3 2 16\ndirect\n0.324312 0.661041 0.899665 Li\n0.988151 0.994171 0.984245 Li\n0.004232 0.001363 0.496000 Li\n0.665911 0.335112 0.409042 Li\n0.183775 0.842912 0.216895 Ti\n0.175342 0.338619 0.214042 Ti\n0.343379 0.180213 0.719030 Ti\n0.659895 0.831153 0.209285 Ni\n0.838414 0.658659 0.710460 Ni\n0.836050 0.175583 0.710469 Ni\n0.343930 0.672747 0.491131 W\n0.681685 0.340850 0.982060 W\n0.173016 0.833762 0.593236 O\n0.042461 0.521179 0.340217 O\n0.310622 0.655792 0.107404 O\n0.007707 0.001406 0.305524 O\n0.011638 0.008444 0.799226 O\n0.181166 0.340445 0.595535 O\n0.467117 0.966906 0.341585 O\n0.467269 0.505761 0.338864 O\n0.331420 0.163511 0.105290 O\n0.663234 0.829579 0.582999 O\n0.506893 0.474665 0.847929 O\n0.500419 0.036734 0.857092 O\n0.641083 0.313799 0.607870 O\n0.839957 0.659225 0.095121 O\n0.963484 0.482025 0.850135 O\n0.847440 0.174644 0.097491 O\n",
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{
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"structure_string": "Li8 Mn12 O24\n1.0\n5.752436 0.000000 0.000000\n-0.193430 7.283171 0.000000\n-0.547049 -1.036456 10.402368\nLi Mn O\n8 12 24\ndirect\n0.877641 0.642992 0.217295 Li\n0.880513 0.644567 0.718815 Li\n0.880843 0.350633 0.026964 Li\n0.126571 0.308136 0.300485 Li\n0.875623 0.352483 0.537174 Li\n0.124480 0.015094 0.124268 Li\n0.117291 0.029057 0.619195 Li\n0.359365 0.025765 0.853855 Li\n0.617835 0.991090 0.117817 Mn\n0.617743 0.991166 0.612422 Mn\n0.383342 0.671118 0.222783 Mn\n0.118023 0.667312 0.460421 Mn\n0.381956 0.665713 0.721246 Mn\n0.113091 0.665863 0.960048 Mn\n0.365088 0.335632 0.031989 Mn\n0.630316 0.337210 0.297631 Mn\n0.363739 0.326569 0.537323 Mn\n0.633840 0.341674 0.795814 Mn\n0.879905 0.996207 0.375305 Mn\n0.877626 0.003569 0.874150 Mn\n0.858465 0.868561 0.024394 O\n0.351005 0.818571 0.071504 O\n0.648307 0.834356 0.269953 O\n0.862852 0.864866 0.524813 O\n0.139914 0.801057 0.309125 O\n0.350449 0.817770 0.571806 O\n0.634876 0.843148 0.773008 O\n0.143914 0.806291 0.810261 O\n0.142624 0.513795 0.107851 O\n0.605343 0.483091 0.145846 O\n0.387064 0.496574 0.361511 O\n0.892540 0.486569 0.368387 O\n0.143830 0.516624 0.607004 O\n0.605869 0.483178 0.646605 O\n0.397000 0.501655 0.863606 O\n0.887363 0.490772 0.871148 O\n0.404288 0.174708 0.193670 O\n0.857218 0.149368 0.226084 O\n0.106855 0.175535 0.465503 O\n0.611304 0.193375 0.452859 O\n0.408321 0.165004 0.696851 O\n0.851798 0.148949 0.722882 O\n0.124739 0.159391 0.967220 O\n0.610166 0.192469 0.948114 O\n",
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{
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"created_at": "2022-09-04T14:39:25.618710Z",
"structure_string": "Li4 La16 Co4 O32\n1.0\n0.015307 4.932678 -2.120952\n-10.752328 0.045451 6.994770\n10.738845 0.103151 6.973334\nLi La Co O\n4 16 4 32\ndirect\n0.499803 0.500005 0.500085 Li\n0.501808 0.749427 0.250466 Li\n0.500289 0.250130 0.749974 Li\n0.498080 0.000407 0.999492 Li\n0.362517 0.988092 0.738095 La\n0.364280 0.237688 0.487493 La\n0.363979 0.739134 0.989173 La\n0.364919 0.487753 0.237543 La\n0.636093 0.762369 0.512352 La\n0.635825 0.010631 0.260792 La\n0.635817 0.512602 0.762467 La\n0.636526 0.261805 0.012043 La\n0.137480 0.638256 0.638202 La\n0.141330 0.886722 0.388407 La\n0.138116 0.387938 0.888014 La\n0.133996 0.138038 0.137638 La\n0.862143 0.112112 0.611096 La\n0.862012 0.362160 0.361816 La\n0.858599 0.863242 0.861793 La\n0.866364 0.611539 0.112994 La\n0.000085 0.624598 0.375387 Co\n0.000041 0.375141 0.624969 Co\n0.999869 0.874746 0.125041 Co\n0.999902 0.125395 0.874556 Co\n0.679888 0.680303 0.681484 O\n0.682705 0.931273 0.431982 O\n0.681854 0.431831 0.930465 O\n0.680834 0.182130 0.181641 O\n0.319761 0.069556 0.568178 O\n0.318433 0.318462 0.319702 O\n0.317066 0.818449 0.817906 O\n0.319551 0.567978 0.068692 O\n0.820575 0.945454 0.695884 O\n0.819615 0.195282 0.445693 O\n0.825670 0.700456 0.950578 O\n0.819576 0.445198 0.195359 O\n0.181012 0.804881 0.554588 O\n0.174436 0.049629 0.299505 O\n0.180324 0.554610 0.804290 O\n0.178889 0.304476 0.054196 O\n0.243821 0.064376 0.935718 O\n0.246300 0.314450 0.685199 O\n0.255353 0.811607 0.188529 O\n0.244937 0.563974 0.436002 O\n0.754304 0.064625 0.935393 O\n0.753467 0.314778 0.685743 O\n0.756292 0.812892 0.187099 O\n0.753782 0.563974 0.436084 O\n0.756027 0.685491 0.314590 O\n0.744828 0.938378 0.061757 O\n0.753717 0.435609 0.564460 O\n0.755149 0.186164 0.813731 O\n0.246371 0.685046 0.314816 O\n0.243622 0.937046 0.063119 O\n0.246379 0.435386 0.564059 O\n0.245597 0.186305 0.813663 O\n",
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}
]
}