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{
"id": "mp-1209125",
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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",
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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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"volume": 30.43773849732375,
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"formula_full": "Re1 Pt1",
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"spacegroup": 166
},
{
"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",
"nsites": 18,
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"elements": [
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"chemical_system": "Ba-Co-Mn-O-Y",
"density": 5.801670498388818,
"density_atomic": 0.07485014798904646,
"volume": 240.48048645988132,
"volume_molar": 8.045596330525997,
"formula_full": "Ba2 Y2 Mn2 Co2 O10",
"formula_reduced": "BaYMnCoO5",
"formula_anonymous": "ABCDE5",
"energy": -145.58786306,
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"updated_at": "2021-11-28T01:34:23.452000Z",
"spacegroup": 99
},
{
"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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"volume": 277.3537867675799,
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"formula_full": "Mg2 Co1 Mo3 S8",
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"formula_anonymous": "AB2C3D8",
"energy": -87.92547376,
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},
{
"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",
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"elements": [
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],
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"density_atomic": 0.08465168995812346,
"volume": 1039.5539657097563,
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"formula_full": "Li8 Mn8 P16 O56",
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"spacegroup": 1
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{
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"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",
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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",
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],
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"formula_full": "Ca2 Mg12 Sb2",
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{
"id": "mp-1042549",
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"structure_string": "Ca4 Sb6 O16\n1.0\n3.366500 -5.830949 0.000000\n3.366500 5.830949 0.000000\n0.000000 0.000000 10.344139\nCa Sb O\n4 6 16\ndirect\n0.666667 0.333333 0.030094 Ca\n0.333333 0.666667 0.530094 Ca\n0.666667 0.333333 0.402372 Ca\n0.333333 0.666667 0.902372 Ca\n0.670599 0.835300 0.244397 Sb\n0.835300 0.164700 0.744397 Sb\n0.164700 0.329401 0.244397 Sb\n0.835300 0.670599 0.744397 Sb\n0.329401 0.164700 0.744397 Sb\n0.164700 0.835300 0.244397 Sb\n0.837612 0.162388 0.156579 O\n0.675225 0.837612 0.656579 O\n0.162388 0.324775 0.656579 O\n0.837612 0.675225 0.156579 O\n0.324775 0.162388 0.156579 O\n0.162388 0.837612 0.656579 O\n0.524508 0.475492 0.860762 O\n0.049016 0.524508 0.360762 O\n0.475492 0.950984 0.360762 O\n0.524508 0.049016 0.860762 O\n0.000000 0.000000 0.343937 O\n0.000000 0.000000 0.843937 O\n0.333333 0.666667 0.131883 O\n0.950984 0.475492 0.860762 O\n0.475492 0.524508 0.360762 O\n0.666667 0.333333 0.631883 O\n",
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{
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{
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{
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}