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{
"id": "mp-38240",
"created_at": "2022-09-04T14:45:55.911625Z",
"structure_string": "Sr2 Pr4 S8\n1.0\n-4.371954 4.371954 4.372862\n4.371954 -4.371954 4.372862\n4.371954 4.371954 -4.372862\nSr Pr S\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.875000 0.497693 0.122693 Pr\n0.375000 0.752307 0.877307 Pr\n0.247693 0.125000 0.622693 Pr\n0.502307 0.625000 0.377307 Pr\n0.615727 0.018530 0.749182 S\n0.616545 0.519349 0.750818 S\n0.134273 0.383455 0.902803 S\n0.768530 0.865727 0.249182 S\n0.981470 0.730651 0.597197 S\n0.269349 0.866545 0.250818 S\n0.133455 0.384273 0.402803 S\n0.480651 0.231470 0.097197 S\n",
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{
"id": "mp-1446650",
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"structure_string": "Li1 V1 Fe1 P2 O8 F2\n1.0\n5.161550 0.000000 0.000000\n-0.700498 5.301826 0.000000\n-2.004871 -2.757036 6.553743\nLi V Fe P O F\n1 1 1 2 8 2\ndirect\n0.744714 0.387205 0.180076 Li\n0.003982 0.003856 0.995077 V\n0.000561 0.994332 0.505732 Fe\n0.676196 0.357323 0.759339 P\n0.320102 0.644809 0.239701 P\n0.356337 0.221000 0.911530 O\n0.751846 0.217536 0.604355 O\n0.696647 0.657407 0.663737 O\n0.118701 0.670794 0.122844 O\n0.847100 0.311852 0.899858 O\n0.315022 0.344451 0.335170 O\n0.259379 0.794955 0.388334 O\n0.640145 0.767583 0.084796 O\n0.878425 0.066817 0.256729 F\n0.120644 0.944654 0.741316 F\n",
"nsites": 15,
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"formula_full": "Li1 V1 Fe1 P2 O8 F2",
"formula_reduced": "LiVFeP2(O4F)2",
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"spacegroup": 1
},
{
"id": "mp-1246527",
"created_at": "2022-09-04T14:45:57.885899Z",
"structure_string": "Mn4 S3 N2\n1.0\n5.927705 -0.062078 0.129822\n0.927651 3.122415 0.000000\n5.757964 -1.710656 6.827571\nMn S N\n4 3 2\ndirect\n0.310438 0.844781 0.637386 Mn\n0.689562 0.155219 0.362614 Mn\n0.573454 0.713273 0.131610 Mn\n0.426546 0.286727 0.868390 Mn\n0.000000 0.000000 0.000000 S\n0.805229 0.597386 0.785757 S\n0.194771 0.402614 0.214243 S\n0.494640 0.752680 0.373429 N\n0.505360 0.247320 0.626571 N\n",
"nsites": 9,
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"elements": [
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],
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"formula_full": "Mn4 S3 N2",
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},
{
"id": "mp-1215956",
"created_at": "2022-09-04T14:45:55.918401Z",
"structure_string": "Yb4 Mn2 Co2 O12\n1.0\n5.412648 0.000000 0.000000\n0.000000 5.258660 0.000000\n0.000000 5.239184 7.472455\nYb Mn Co O\n4 2 2 12\ndirect\n0.440874 0.764307 0.749717 Yb\n0.940874 0.235693 0.750283 Yb\n0.559126 0.235693 0.250283 Yb\n0.059126 0.764307 0.249717 Yb\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.016502 0.670060 0.748961 O\n0.516502 0.329940 0.751039 O\n0.983498 0.329940 0.251039 O\n0.483498 0.670060 0.248961 O\n0.203807 0.837943 0.957308 O\n0.703807 0.162057 0.542692 O\n0.793345 0.743638 0.457987 O\n0.293345 0.256362 0.042013 O\n0.796193 0.162057 0.042692 O\n0.296193 0.837943 0.457308 O\n0.206655 0.256362 0.542013 O\n0.706655 0.743638 0.957987 O\n",
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"volume": 212.69054556307987,
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"formula_full": "Yb4 Mn2 Co2 O12",
"formula_reduced": "Yb2MnCoO6",
"formula_anonymous": "ABC2D6",
"energy": -146.13072255999998,
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},
{
"id": "mp-1073743",
"created_at": "2022-09-04T14:45:55.919697Z",
"structure_string": "Mg6 Si6\n1.0\n2.949274 0.000000 0.000000\n0.017812 5.036893 0.000000\n1.128422 0.624528 14.356637\nMg Si\n6 6\ndirect\n0.200185 0.074152 0.595016 Mg\n0.036882 0.782296 0.927456 Mg\n0.870068 0.487042 0.259981 Mg\n0.129932 0.512958 0.740019 Mg\n0.963118 0.217704 0.072544 Mg\n0.799815 0.925848 0.404984 Mg\n0.700320 0.590419 0.567612 Si\n0.554407 0.290756 0.900833 Si\n0.378705 0.994712 0.231798 Si\n0.621295 0.005288 0.768202 Si\n0.445593 0.709244 0.099167 Si\n0.299680 0.409581 0.432388 Si\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.447497879140194,
"density_atomic": 0.0562666007886058,
"volume": 213.27039188104013,
"volume_molar": 10.702869332066541,
"formula_full": "Mg6 Si6",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
"energy": -40.77389171,
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"spacegroup": 2
},
{
"id": "mp-752782",
"created_at": "2022-09-04T14:45:55.921818Z",
"structure_string": "Li10 Ti4 Mn6 O20\n1.0\n5.239175 -0.146089 -0.051871\n-0.902886 5.194965 0.217030\n1.236354 -0.946241 14.392258\nLi Ti Mn O\n10 4 6 20\ndirect\n0.018814 0.694718 0.199228 Li\n0.518762 0.194567 0.699365 Li\n0.000049 0.903551 0.391788 Li\n0.499523 0.403736 0.891401 Li\n0.251523 0.243013 0.252737 Li\n0.751553 0.743006 0.752752 Li\n0.481411 0.802518 0.302028 Li\n0.981486 0.302675 0.801899 Li\n0.495998 0.594575 0.110940 Li\n0.996512 0.094465 0.611299 Li\n0.754826 0.374329 0.343773 Ti\n0.257083 0.874125 0.843909 Ti\n0.744464 0.125286 0.157588 Ti\n0.242277 0.625517 0.657427 Ti\n0.499370 0.000910 0.500858 Mn\n0.237939 0.439598 0.449120 Mn\n0.741062 0.938721 0.949251 Mn\n0.995760 0.499197 0.999847 Mn\n0.259374 0.060241 0.052347 Mn\n0.756432 0.561161 0.552291 Mn\n0.633610 0.649821 0.415338 O\n0.136249 0.150922 0.916023 O\n0.865142 0.057279 0.271333 O\n0.365334 0.557610 0.771225 O\n0.846030 0.215225 0.467365 O\n0.342398 0.717196 0.967668 O\n0.099476 0.378119 0.115879 O\n0.601648 0.880862 0.616689 O\n0.097969 0.560372 0.326361 O\n0.598362 0.060582 0.826175 O\n0.400344 0.938272 0.174876 O\n0.900023 0.438102 0.675095 O\n0.396015 0.121205 0.384375 O\n0.893763 0.618638 0.883566 O\n0.649659 0.284265 0.033326 O\n0.153458 0.782400 0.532967 O\n0.633321 0.440813 0.229732 O\n0.133147 0.940507 0.729825 O\n0.864020 0.849364 0.085485 O\n0.361334 0.348355 0.584764 O\n",
"nsites": 40,
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"elements": [
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"Mn",
"O"
],
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"density_atomic": 0.10226359015387601,
"volume": 391.14605638049676,
"volume_molar": 5.8888415231056195,
"formula_full": "Li10 Ti4 Mn6 O20",
"formula_reduced": "Li5Ti2Mn3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -308.41914008,
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"spacegroup": 1
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{
"id": "mp-1036402",
"created_at": "2022-09-04T14:45:55.925796Z",
"structure_string": "Ca1 Mg14 Ni1 O16\n1.0\n4.318890 0.000000 0.000000\n0.000000 8.579856 0.000000\n0.000000 0.000000 8.589931\nCa Mg Ni O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.743211 0.000000 Mg\n0.500000 0.256789 0.000000 Mg\n0.500000 0.748981 0.500000 Mg\n0.500000 0.251019 0.500000 Mg\n0.500000 0.000000 0.744333 Mg\n0.500000 0.500000 0.750312 Mg\n0.500000 0.000000 0.255667 Mg\n0.500000 0.500000 0.249688 Mg\n0.000000 0.746033 0.747001 Mg\n0.000000 0.253967 0.747001 Mg\n0.000000 0.746033 0.252999 Mg\n0.000000 0.253967 0.252999 Mg\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.736551 O\n0.000000 0.500000 0.746052 O\n0.000000 0.000000 0.263449 O\n0.000000 0.500000 0.253948 O\n0.500000 0.749450 0.750400 O\n0.500000 0.250550 0.750400 O\n0.500000 0.749450 0.249600 O\n0.500000 0.250550 0.249600 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.737015 0.000000 O\n0.000000 0.262985 0.000000 O\n0.000000 0.747399 0.500000 O\n0.000000 0.252601 0.500000 O\n",
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"formula_full": "Ca1 Mg14 Ni1 O16",
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{
"id": "mp-794",
"created_at": "2022-09-04T14:45:55.933695Z",
"structure_string": "Cr2 Te2\n1.0\n2.068414 -3.582599 0.000000\n2.068414 3.582599 0.000000\n0.000000 0.000000 6.329066\nCr Te\n2 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.333333 0.666667 0.250000 Te\n0.666667 0.333333 0.750000 Te\n",
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"formula_full": "Cr2 Te2",
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"energy": -26.57695517,
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{
"id": "mp-780735",
"created_at": "2022-09-04T14:45:55.935238Z",
"structure_string": "Li4 V3 Fe2 Ni3 O16\n1.0\n5.872157 0.000000 0.000000\n-2.898643 5.107377 0.000000\n-0.369489 -0.291868 9.611903\nLi V Fe Ni O\n4 3 2 3 16\ndirect\n0.325955 0.662198 0.890564 Li\n0.980538 0.982830 0.986493 Li\n0.007699 0.007265 0.498620 Li\n0.632437 0.311812 0.407471 Li\n0.126860 0.780462 0.239679 V\n0.204495 0.329697 0.193700 V\n0.349378 0.182633 0.721288 V\n0.345731 0.678611 0.509526 Fe\n0.705066 0.347160 0.977095 Fe\n0.658921 0.838498 0.211279 Ni\n0.839346 0.664230 0.709155 Ni\n0.830586 0.167703 0.710927 Ni\n0.187304 0.855071 0.602737 O\n0.999198 0.519173 0.345531 O\n0.290465 0.646998 0.111399 O\n0.027498 0.015427 0.306875 O\n0.017766 0.026192 0.802575 O\n0.202938 0.337854 0.600945 O\n0.448315 0.954122 0.328812 O\n0.446851 0.499169 0.334125 O\n0.343132 0.197457 0.091489 O\n0.688609 0.857937 0.592532 O\n0.511488 0.473755 0.840100 O\n0.493269 0.034575 0.844336 O\n0.647297 0.306558 0.609193 O\n0.859906 0.680657 0.100734 O\n0.964255 0.464484 0.836882 O\n0.864695 0.177771 0.103775 O\n",
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{
"id": "mp-759025",
"created_at": "2022-09-04T14:45:55.941021Z",
"structure_string": "Na8 Fe2 O10\n1.0\n5.712269 -0.008665 -0.001137\n-2.809474 8.022598 -0.009806\n-1.203088 -1.598777 5.318855\nNa Fe O\n8 2 10\ndirect\n0.197523 0.707201 0.591824 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.417288 0.903280 0.199377 Na\n0.405462 0.405421 0.701094 Na\n0.594538 0.594579 0.298906 Na\n0.582712 0.096720 0.800623 Na\n0.802477 0.292799 0.408176 Na\n0.184875 0.193169 0.098158 Fe\n0.815125 0.806831 0.901842 Fe\n0.150580 0.962758 0.886047 O\n0.022832 0.241706 0.807372 O\n0.176723 0.393475 0.299765 O\n0.489857 0.690465 0.939601 O\n0.626949 0.842832 0.608249 O\n0.373051 0.157168 0.391751 O\n0.510143 0.309535 0.060399 O\n0.823277 0.606525 0.700235 O\n0.977168 0.758294 0.192628 O\n0.849420 0.037242 0.113953 O\n",
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{
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"structure_string": "Li2 V4 Ni2 O12\n1.0\n4.532656 5.115425 0.000000\n-4.532656 5.115425 0.000000\n0.000000 2.038911 5.362231\nLi V Ni O\n2 4 2 12\ndirect\n0.753502 0.246498 0.750000 Li\n0.246498 0.753502 0.250000 Li\n0.803896 0.608104 0.266092 V\n0.608104 0.803896 0.766092 V\n0.391896 0.196104 0.233908 V\n0.196104 0.391896 0.733908 V\n0.916232 0.083768 0.250000 Ni\n0.083768 0.916232 0.750000 Ni\n0.982825 0.798485 0.145434 O\n0.903862 0.360950 0.321729 O\n0.798485 0.982825 0.645434 O\n0.630665 0.646923 0.066621 O\n0.639050 0.096138 0.178271 O\n0.646923 0.630665 0.566621 O\n0.353077 0.369335 0.433379 O\n0.360950 0.903862 0.821729 O\n0.369335 0.353077 0.933379 O\n0.201515 0.017175 0.354566 O\n0.096138 0.639050 0.678271 O\n0.017175 0.201515 0.854566 O\n",
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"elements": [
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"density_atomic": 0.08043035752681145,
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"formula_full": "Li2 V4 Ni2 O12",
"formula_reduced": "LiV2NiO6",
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"updated_at": "2021-11-28T01:37:13.378000Z",
"spacegroup": 15
},
{
"id": "mp-1208391",
"created_at": "2022-09-04T14:45:55.936357Z",
"structure_string": "Ti12 Nb4 Zn4 Bi12 O56\n1.0\n10.445101 0.000000 0.000000\n0.000000 10.445101 0.000000\n0.000000 0.000000 10.445101\nTi Nb Zn Bi O\n12 4 4 12 56\ndirect\n0.125000 0.886322 0.136322 Ti\n0.375000 0.113678 0.636322 Ti\n0.875000 0.386322 0.363678 Ti\n0.136322 0.125000 0.886322 Ti\n0.636322 0.375000 0.113678 Ti\n0.625000 0.613678 0.863678 Ti\n0.863678 0.625000 0.613678 Ti\n0.363678 0.875000 0.386322 Ti\n0.886322 0.136322 0.125000 Ti\n0.386322 0.363678 0.875000 Ti\n0.613678 0.863678 0.625000 Ti\n0.113678 0.636322 0.375000 Ti\n0.875000 0.875000 0.875000 Nb\n0.625000 0.125000 0.375000 Nb\n0.125000 0.375000 0.625000 Nb\n0.375000 0.625000 0.125000 Nb\n0.375000 0.375000 0.375000 Zn\n0.125000 0.625000 0.875000 Zn\n0.625000 0.875000 0.125000 Zn\n0.875000 0.125000 0.625000 Zn\n0.125000 0.146284 0.396284 Bi\n0.375000 0.853716 0.896284 Bi\n0.875000 0.646284 0.103716 Bi\n0.396284 0.125000 0.146284 Bi\n0.896284 0.375000 0.853716 Bi\n0.625000 0.353716 0.603716 Bi\n0.603716 0.625000 0.353716 Bi\n0.103716 0.875000 0.646284 Bi\n0.146284 0.396284 0.125000 Bi\n0.646284 0.103716 0.875000 Bi\n0.353716 0.603716 0.625000 Bi\n0.853716 0.896284 0.375000 Bi\n0.005160 0.303287 0.492039 O\n0.494840 0.696713 0.992039 O\n0.994840 0.803287 0.007961 O\n0.492039 0.005160 0.303287 O\n0.053287 0.255160 0.757961 O\n0.505160 0.196713 0.507961 O\n0.992039 0.494840 0.696713 O\n0.446713 0.744840 0.257961 O\n0.007961 0.994840 0.803287 O\n0.553287 0.244840 0.242039 O\n0.507961 0.505160 0.196713 O\n0.946713 0.755160 0.742039 O\n0.303287 0.492039 0.005160 O\n0.755160 0.742039 0.946713 O\n0.803287 0.007961 0.994840 O\n0.744840 0.257961 0.446713 O\n0.196713 0.507961 0.505160 O\n0.255160 0.757961 0.053287 O\n0.696713 0.992039 0.494840 O\n0.244840 0.242039 0.553287 O\n0.757961 0.053287 0.255160 O\n0.257961 0.446713 0.744840 O\n0.742039 0.946713 0.755160 O\n0.242039 0.553287 0.244840 O\n0.270133 0.270133 0.270133 O\n0.229867 0.729867 0.770133 O\n0.729867 0.770133 0.229867 O\n0.020133 0.520133 0.979867 O\n0.770133 0.229867 0.729867 O\n0.479867 0.479867 0.479867 O\n0.520133 0.979867 0.020133 O\n0.979867 0.020133 0.520133 O\n0.997577 0.000349 0.194714 O\n0.502423 0.999651 0.694714 O\n0.002423 0.500349 0.305286 O\n0.194714 0.997577 0.000349 O\n0.750349 0.247577 0.055286 O\n0.497577 0.499651 0.805286 O\n0.694714 0.502423 0.999651 O\n0.749651 0.752423 0.555286 O\n0.305286 0.002423 0.500349 O\n0.250349 0.252423 0.944714 O\n0.805286 0.497577 0.499651 O\n0.249651 0.747577 0.444714 O\n0.000349 0.194714 0.997577 O\n0.747577 0.444714 0.249651 O\n0.500349 0.305286 0.002423 O\n0.752423 0.555286 0.749651 O\n0.499651 0.805286 0.497577 O\n0.247577 0.055286 0.750349 O\n0.999651 0.694714 0.502423 O\n0.252423 0.944714 0.250349 O\n0.055286 0.750349 0.247577 O\n0.555286 0.749651 0.752423 O\n0.444714 0.249651 0.747577 O\n0.944714 0.250349 0.252423 O\n",
"nsites": 88,
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"elements": [
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"O"
],
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"density_atomic": 0.07722265708117636,
"volume": 1139.561928146224,
"volume_molar": 7.798411745492691,
"formula_full": "Ti12 Nb4 Zn4 Bi12 O56",
"formula_reduced": "Ti3NbZnBi3O14",
"formula_anonymous": "ABC3D3E14",
"energy": -696.96546272,
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"energy_uncorrected": -658.49346272,
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"updated_at": "2021-11-28T01:37:12.002000Z",
"spacegroup": 213
}
]
}