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{
"id": "mp-1247681",
"created_at": "2022-09-04T14:40:22.485024Z",
"structure_string": "Ca32 Ti8 Mn24 O92\n1.0\n10.916153 -0.003079 -0.032141\n-0.004136 15.410424 -0.008786\n-0.031504 -0.006269 10.764671\nCa Ti Mn O\n32 8 24 92\ndirect\n0.009329 0.119754 0.504941 Ca\n0.011940 0.117485 0.999129 Ca\n0.019827 0.625680 0.496267 Ca\n0.022061 0.625538 0.995560 Ca\n0.528927 0.132012 0.504660 Ca\n0.536976 0.122659 0.973208 Ca\n0.526581 0.624567 0.498261 Ca\n0.522203 0.624474 0.993308 Ca\n0.491619 0.384596 0.997136 Ca\n0.481463 0.385107 0.506701 Ca\n0.488016 0.866544 0.995913 Ca\n0.483853 0.863702 0.513676 Ca\n0.967821 0.387506 0.001041 Ca\n0.974848 0.382857 0.504286 Ca\n0.973312 0.868647 0.005387 Ca\n0.968729 0.868018 0.504923 Ca\n0.231099 0.391007 0.252554 Ca\n0.229789 0.384158 0.739668 Ca\n0.228536 0.870511 0.244974 Ca\n0.232882 0.864439 0.751060 Ca\n0.729394 0.384310 0.244650 Ca\n0.724282 0.380184 0.747019 Ca\n0.730455 0.865654 0.246598 Ca\n0.724759 0.870555 0.744897 Ca\n0.242115 0.120594 0.264614 Ca\n0.276229 0.119661 0.736803 Ca\n0.274592 0.626455 0.255158 Ca\n0.272922 0.624410 0.758374 Ca\n0.774435 0.118350 0.252699 Ca\n0.767336 0.124761 0.752738 Ca\n0.770526 0.624728 0.254620 Ca\n0.771555 0.625677 0.754571 Ca\n0.995877 0.992966 0.249531 Ti\n0.989242 0.996248 0.757178 Ti\n0.251560 0.996560 0.996394 Ti\n0.232012 0.990803 0.512065 Ti\n0.257351 0.243708 0.966611 Ti\n0.244996 0.254376 0.498289 Ti\n0.987859 0.251596 0.266748 Ti\n0.988734 0.252569 0.749703 Ti\n0.999963 0.502942 0.249894 Mn\n0.001431 0.501655 0.750246 Mn\n0.506698 0.987649 0.243956 Mn\n0.501917 0.999027 0.748455 Mn\n0.499497 0.503890 0.250969 Mn\n0.500295 0.501582 0.749995 Mn\n0.249887 0.502186 0.004433 Mn\n0.251257 0.504470 0.500475 Mn\n0.747114 0.997431 0.998978 Mn\n0.744412 -0.000062 0.500571 Mn\n0.748660 0.502950 0.000370 Mn\n0.751216 0.500787 0.500497 Mn\n0.250665 0.748108 0.004027 Mn\n0.251223 0.747593 0.499659 Mn\n0.749462 0.250799 0.000425 Mn\n0.747852 0.251608 0.501807 Mn\n0.749953 0.748630 0.000634 Mn\n0.750173 0.748300 0.500196 Mn\n0.000723 0.747270 0.250754 Mn\n0.001267 0.748557 0.751084 Mn\n0.516006 0.255931 0.259427 Mn\n0.504302 0.251533 0.744490 Mn\n0.499628 0.747471 0.251524 Mn\n0.500419 0.747227 0.751407 Mn\n0.103155 0.264327 0.591337 O\n0.106499 0.771851 0.105688 O\n0.107271 0.773003 0.604478 O\n0.590290 0.259986 0.099714 O\n0.599660 0.270303 0.595337 O\n0.607674 0.772078 0.108660 O\n0.608169 0.765479 0.607509 O\n0.396919 0.210955 0.365129 O\n0.405032 0.229036 0.896448 O\n0.396068 0.725365 0.397137 O\n0.396372 0.731566 0.897609 O\n0.900784 0.231409 0.404285 O\n0.902223 0.233109 0.900242 O\n0.897454 0.730931 0.396255 O\n0.897704 0.730157 0.896591 O\n0.152145 0.244021 0.333647 O\n0.151533 0.230483 0.839191 O\n0.147607 0.730253 0.352116 O\n0.148539 0.731651 0.852995 O\n0.656357 0.223957 0.351511 O\n0.651244 0.230906 0.850161 O\n0.646213 0.728659 0.354220 O\n0.645314 0.729678 0.855604 O\n0.354129 0.264179 0.638098 O\n0.357752 0.773252 0.145843 O\n0.356204 0.768979 0.644044 O\n0.862358 0.271901 0.143641 O\n0.851913 0.272022 0.649962 O\n0.857731 0.770247 0.145275 O\n0.857457 0.771667 0.645964 O\n0.357306 0.484629 0.147130 O\n0.356343 0.481204 0.643375 O\n0.353103 0.999831 0.163243 O\n0.355500 0.983846 0.640850 O\n0.855957 0.481424 0.145798 O\n0.857588 0.477643 0.645855 O\n0.851708 0.980658 0.145844 O\n0.852913 0.979384 0.645831 O\n0.142910 0.009980 0.357755 O\n0.145805 0.025530 0.860604 O\n0.148150 0.520798 0.352117 O\n0.148933 0.515253 0.852838 O\n0.627492 0.029521 0.356632 O\n0.648370 0.019432 0.848730 O\n0.646590 0.519208 0.354028 O\n0.645377 0.520177 0.854428 O\n0.393993 0.022899 0.896086 O\n0.395611 0.523356 0.397464 O\n0.395740 0.513154 0.897307 O\n0.888807 0.019391 0.393585 O\n0.894349 0.015858 0.897567 O\n0.898921 0.518342 0.396881 O\n0.898023 0.518311 0.896683 O\n0.102613 0.483152 0.105156 O\n0.107800 0.478602 0.604716 O\n0.104833 0.984192 0.106111 O\n0.100227 0.977151 0.607144 O\n0.607182 0.481251 0.107625 O\n0.607622 0.481784 0.605633 O\n0.601698 0.985461 0.094205 O\n0.598324 0.980370 0.598673 O\n0.012497 0.377156 0.278418 O\n0.014454 0.375278 0.785185 O\n0.006501 0.872556 0.285497 O\n0.012405 0.874410 0.789767 O\n0.496885 0.377278 0.284671 O\n0.505638 0.375195 0.782464 O\n0.505862 0.872721 0.298571 O\n0.506136 0.874162 0.782716 O\n0.494095 0.125660 0.715550 O\n0.491792 0.626803 0.208710 O\n0.488871 0.623978 0.714658 O\n0.998490 0.129110 0.217288 O\n0.988550 0.124254 0.715734 O\n0.987934 0.625786 0.209927 O\n0.989741 0.624930 0.710780 O\n0.226729 0.148509 0.061650 O\n0.244653 0.119561 0.515158 O\n0.240743 0.628989 0.037813 O\n0.234936 0.625674 0.542990 O\n0.745784 0.124179 0.036950 O\n0.744081 0.126239 0.540498 O\n0.740567 0.626005 0.038055 O\n0.745410 0.623875 0.537729 O\n0.264600 0.375136 0.464164 O\n0.252685 0.356639 0.014811 O\n0.269096 0.876394 0.458490 O\n0.263703 0.880211 0.969888 O\n0.759105 0.374854 0.459249 O\n0.751623 0.375996 0.965992 O\n0.753789 0.875044 0.461797 O\n0.756244 0.874095 0.961942 O\n",
"nsites": 156,
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"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.086038962780285,
"density_atomic": 0.08614767382314413,
"volume": 1810.8440202373704,
"volume_molar": 6.9904856309447005,
"formula_full": "Ca32 Ti8 Mn24 O92",
"formula_reduced": "Ca8Ti2Mn6O23",
"formula_anonymous": "A2B6C8D23",
"energy": -1234.9712329600002,
"energy_per_atom": -7.916482262564104,
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"band_gap": 0.0,
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"total_magnetization": 80.0000019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.310000Z",
"spacegroup": 1
},
{
"id": "mp-1218517",
"created_at": "2022-09-04T14:40:26.008697Z",
"structure_string": "Sr4 Al6 Mo1 O16\n1.0\n-4.755067 4.755067 4.845394\n4.755067 -4.755067 4.845394\n4.755067 4.755067 -4.845394\nSr Al Mo O\n4 6 1 16\ndirect\n0.491370 0.991370 0.982740 Sr\n0.008630 0.991370 0.500000 Sr\n0.008630 0.508630 0.017260 Sr\n0.491370 0.508630 0.500000 Sr\n0.503590 0.251937 0.748348 Al\n0.750000 0.250000 0.500000 Al\n0.244758 0.496410 0.748348 Al\n0.250000 0.750000 0.500000 Al\n0.503590 0.755242 0.251652 Al\n0.748063 0.496410 0.251652 Al\n0.000000 0.000000 0.000000 Mo\n0.664391 0.001071 0.336681 O\n0.306574 0.652279 0.654296 O\n0.660597 0.339403 0.000000 O\n0.347721 0.002017 0.654296 O\n0.998929 0.335609 0.663319 O\n0.660597 0.660597 0.321194 O\n0.664391 0.327710 0.663319 O\n0.997983 0.652279 0.345704 O\n0.339403 0.660597 0.000000 O\n0.347721 0.693426 0.345704 O\n0.672290 0.335609 0.336681 O\n0.339403 0.339403 0.678806 O\n0.108294 0.954228 0.845935 O\n0.045772 0.891706 0.154065 O\n0.108294 0.262359 0.154065 O\n0.737641 0.891706 0.845935 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
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"Mo",
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],
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"density": 3.274998124192347,
"density_atomic": 0.06161144496834292,
"volume": 438.23026734518385,
"volume_molar": 9.774386500907886,
"formula_full": "Sr4 Al6 Mo1 O16",
"formula_reduced": "Sr4Al6MoO16",
"formula_anonymous": "AB4C6D16",
"energy": -208.03812843,
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"updated_at": "2021-11-28T01:34:52.310000Z",
"spacegroup": 119
},
{
"id": "mp-20135",
"created_at": "2022-09-04T14:40:21.995338Z",
"structure_string": "Na2 Ca2 Ta3 O10\n1.0\n-1.994316 1.994316 14.360204\n1.994316 -1.994316 14.360204\n1.994316 1.994316 -14.360204\nNa Ca Ta O\n2 2 3 10\ndirect\n0.711843 0.711843 0.000000 Na\n0.288157 0.288157 0.000000 Na\n0.575860 0.575860 0.000000 Ca\n0.424140 0.424140 0.000000 Ca\n0.856335 0.856335 0.000000 Ta\n0.143665 0.143665 0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n0.068488 0.068488 0.000000 O\n0.208356 0.208356 0.000000 O\n0.931512 0.931512 0.000000 O\n0.633117 0.133117 0.500000 O\n0.133117 0.633117 0.500000 O\n0.866883 0.366883 0.500000 O\n0.791644 0.791644 0.000000 O\n0.366883 0.866883 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"elements": [
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],
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"density": 6.025332650921829,
"density_atomic": 0.07441155384896475,
"volume": 228.45914539703585,
"volume_molar": 8.093018420530917,
"formula_full": "Na2 Ca2 Ta3 O10",
"formula_reduced": "Na2Ca2Ta3O10",
"formula_anonymous": "A2B2C3D10",
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"updated_at": "2021-11-28T01:34:52.311000Z",
"spacegroup": 139
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{
"id": "mp-1179616",
"created_at": "2022-09-04T14:40:20.667563Z",
"structure_string": "Sb8 P8 C8 O28\n1.0\n4.990605 0.000000 -0.440780\n0.000000 17.649304 0.000000\n0.061208 0.000000 10.818367\nSb P C O\n8 8 8 28\ndirect\n0.836424 0.401089 0.937575 Sb\n0.163576 0.901089 0.562425 Sb\n0.163576 0.598911 0.062425 Sb\n0.836424 0.098911 0.437575 Sb\n0.896921 0.185168 0.152071 Sb\n0.103079 0.685168 0.347929 Sb\n0.103079 0.814832 0.847929 Sb\n0.896921 0.314832 0.652071 Sb\n0.377440 0.324598 0.141223 P\n0.622560 0.824598 0.358777 P\n0.622560 0.675402 0.858777 P\n0.377440 0.175402 0.641223 P\n0.280520 0.040208 0.235262 P\n0.719480 0.540208 0.264738 P\n0.719480 0.959792 0.764738 P\n0.280520 0.459792 0.735262 P\n0.493476 0.388814 0.259819 C\n0.506524 0.888814 0.240181 C\n0.506524 0.611186 0.740181 C\n0.493476 0.111186 0.759819 C\n0.386802 0.946909 0.206768 C\n0.613198 0.446908 0.293232 C\n0.613198 0.053091 0.793232 C\n0.386802 0.553091 0.706768 C\n0.231893 0.254952 0.190603 O\n0.768107 0.754952 0.309397 O\n0.768107 0.745048 0.809397 O\n0.231893 0.245048 0.690603 O\n0.198831 0.373816 0.052921 O\n0.801169 0.873816 0.447079 O\n0.801169 0.626184 0.947079 O\n0.198831 0.126184 0.552921 O\n0.638003 0.300060 0.087056 O\n0.361997 0.800060 0.412943 O\n0.361997 0.699940 0.912943 O\n0.638003 0.199940 0.587057 O\n0.113057 0.029309 0.348729 O\n0.886943 0.529309 0.151271 O\n0.886943 0.970691 0.651271 O\n0.113057 0.470691 0.848729 O\n0.111230 0.078375 0.127291 O\n0.888770 0.578375 0.372709 O\n0.888770 0.921625 0.872709 O\n0.111230 0.421625 0.627291 O\n0.542475 0.084083 0.264369 O\n0.457525 0.584083 0.235631 O\n0.457525 0.915917 0.735631 O\n0.542475 0.415917 0.764369 O\n0.911900 0.312702 0.834570 O\n0.088100 0.812702 0.665430 O\n0.088100 0.687298 0.165430 O\n0.911900 0.187298 0.334570 O\n",
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"elements": [
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],
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"volume": 953.3655552261638,
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"formula_full": "Sb8 P8 C8 O28",
"formula_reduced": "Sb2P2C2O7",
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"updated_at": "2021-11-28T01:34:52.318000Z",
"spacegroup": 14
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{
"id": "mp-861744",
"created_at": "2022-09-04T14:40:17.853769Z",
"structure_string": "Pu2 Hg1 Bi1\n1.0\n0.000000 3.839266 3.839266\n3.839266 0.000000 3.839266\n3.839266 3.839266 0.000000\nPu Hg Bi\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pu\n0.750000 0.750000 0.750000 Pu\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Bi\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Bi-Hg-Pu",
"density": 13.168703374125478,
"density_atomic": 0.03534153326494557,
"volume": 113.18128078974733,
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"formula_full": "Pu2 Hg1 Bi1",
"formula_reduced": "Pu2HgBi",
"formula_anonymous": "ABC2",
"energy": -33.85474895,
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"updated_at": "2021-11-28T01:34:52.319000Z",
"spacegroup": 225
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{
"id": "mp-1195568",
"created_at": "2022-09-04T14:40:30.601120Z",
"structure_string": "Ba16 In4 Ag4 S24\n1.0\n9.005266 0.000000 0.000000\n0.000000 8.832552 0.000000\n0.000000 4.336490 17.472182\nBa In Ag S\n16 4 4 24\ndirect\n0.580423 0.782613 0.714320 Ba\n0.080423 0.217387 0.785680 Ba\n0.419577 0.217387 0.285680 Ba\n0.919577 0.782613 0.214320 Ba\n0.577101 0.254232 0.714632 Ba\n0.077101 0.745768 0.785368 Ba\n0.422899 0.745768 0.285368 Ba\n0.922899 0.254232 0.214632 Ba\n0.758294 0.903245 0.958848 Ba\n0.258294 0.096755 0.541152 Ba\n0.241706 0.096755 0.041152 Ba\n0.741706 0.903245 0.458848 Ba\n0.265592 0.609907 0.540255 Ba\n0.765592 0.390093 0.959745 Ba\n0.734408 0.390093 0.459745 Ba\n0.234408 0.609907 0.040255 Ba\n0.880676 0.556378 0.632307 In\n0.380676 0.443622 0.867693 In\n0.119324 0.443622 0.367693 In\n0.619324 0.556378 0.132307 In\n0.371896 0.938153 0.866494 Ag\n0.871896 0.061847 0.633506 Ag\n0.628104 0.061847 0.133506 Ag\n0.128104 0.938153 0.366494 Ag\n0.014310 0.336118 0.597349 S\n0.514310 0.663882 0.902651 S\n0.985690 0.663882 0.402651 S\n0.485690 0.336118 0.097349 S\n0.820217 0.487690 0.771424 S\n0.320217 0.512310 0.728576 S\n0.179783 0.512310 0.228576 S\n0.679783 0.487690 0.271424 S\n0.629118 0.589835 0.573547 S\n0.129118 0.410165 0.926453 S\n0.370882 0.410165 0.426453 S\n0.870882 0.589835 0.073547 S\n0.009639 0.815030 0.598133 S\n0.509639 0.184970 0.901867 S\n0.990361 0.184970 0.401867 S\n0.490361 0.815030 0.098133 S\n0.811740 0.987218 0.778966 S\n0.311740 0.012782 0.721034 S\n0.188260 0.012782 0.221034 S\n0.688260 0.987218 0.278966 S\n0.614218 0.094919 0.569731 S\n0.114218 0.905081 0.930269 S\n0.385782 0.905081 0.430269 S\n0.885782 0.094919 0.069731 S\n",
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"elements": [
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"volume": 1389.7282745688326,
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"formula_full": "Ba16 In4 Ag4 S24",
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"energy": -238.82745522,
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"updated_at": "2021-11-28T01:34:52.319000Z",
"spacegroup": 14
},
{
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