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{
"id": "mp-619475",
"created_at": "2022-09-04T14:39:09.823382Z",
"structure_string": "Rb4 Fe4 F16\n1.0\n6.332399 0.000000 0.000000\n0.000000 7.820444 0.000000\n0.000000 0.000000 7.838887\nRb Fe F\n4 4 16\ndirect\n0.450564 0.500000 0.000000 Rb\n0.506682 0.000000 0.000000 Rb\n0.493318 0.500000 0.500000 Rb\n0.549436 0.000000 0.500000 Rb\n0.002700 0.739375 0.744980 Fe\n0.002700 0.260625 0.255020 Fe\n0.997300 0.760625 0.244980 Fe\n0.997300 0.239375 0.755020 Fe\n0.078470 0.512361 0.261041 F\n0.069706 0.750142 0.995244 F\n0.921530 0.012361 0.238959 F\n0.717248 0.682235 0.782992 F\n0.069706 0.249858 0.004756 F\n0.293092 0.777637 0.702000 F\n0.717248 0.317765 0.217008 F\n0.930294 0.749858 0.495244 F\n0.706908 0.277637 0.798000 F\n0.921530 0.987639 0.761041 F\n0.293092 0.222363 0.298000 F\n0.078470 0.487639 0.738959 F\n0.282752 0.182235 0.717008 F\n0.930294 0.250142 0.504756 F\n0.706908 0.722363 0.202000 F\n0.282752 0.817765 0.282992 F\n",
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},
{
"id": "mp-861898",
"created_at": "2022-09-04T14:39:41.779019Z",
"structure_string": "Rb6 Ge2 P2 Se14\n1.0\n-7.425431 0.000000 0.000000\n3.657693 9.319540 0.000000\n-0.099877 -2.530301 -11.932432\nRb Ge P Se\n6 2 2 14\ndirect\n0.940801 0.480175 0.210326 Rb\n0.059199 0.519825 0.789674 Rb\n0.319708 0.125819 0.604019 Rb\n0.680292 0.874181 0.395981 Rb\n0.385522 0.194052 0.988783 Rb\n0.614478 0.805948 0.011217 Rb\n0.601050 0.563578 0.628096 Ge\n0.398950 0.436422 0.371904 Ge\n0.769355 0.071415 0.780625 P\n0.230645 0.928585 0.219375 P\n0.890019 0.223708 0.943455 Se\n0.109981 0.776292 0.056545 Se\n0.955510 0.934579 0.805193 Se\n0.044490 0.065421 0.194807 Se\n0.916761 0.762608 0.633293 Se\n0.083239 0.237392 0.366707 Se\n0.650451 0.391579 0.468841 Se\n0.349549 0.608421 0.531159 Se\n0.530571 0.484654 0.794039 Se\n0.469429 0.515346 0.205961 Se\n0.536216 0.070262 0.224061 Se\n0.463784 0.929738 0.775939 Se\n0.846293 0.166753 0.632194 Se\n0.153707 0.833247 0.367806 Se\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.0290647191061138,
"volume": 825.7434008695294,
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"formula_full": "Rb6 Ge2 P2 Se14",
"formula_reduced": "Rb3GePSe7",
"formula_anonymous": "ABC3D7",
"energy": -97.7860488,
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"spacegroup": 2
},
{
"id": "mp-759080",
"created_at": "2022-09-04T14:39:29.910452Z",
"structure_string": "Fe12 O12 F12\n1.0\n3.110847 0.000000 0.000000\n0.000000 9.482128 0.000000\n0.000000 0.001894 14.171850\nFe O F\n12 12 12\ndirect\n0.000000 0.989865 0.007578 Fe\n0.000000 0.494237 0.010750 Fe\n0.500000 0.242395 0.149205 Fe\n0.500000 0.744793 0.149635 Fe\n0.000000 0.989738 0.341297 Fe\n0.000000 0.493088 0.343390 Fe\n0.500000 0.743948 0.487420 Fe\n0.500000 0.274584 0.505622 Fe\n0.000000 0.994676 0.679623 Fe\n0.000000 0.486313 0.674187 Fe\n0.500000 0.245457 0.820762 Fe\n0.500000 0.774276 0.839699 Fe\n0.500000 0.401779 0.063031 O\n0.500000 0.904176 0.067424 O\n0.000000 0.148012 0.101045 O\n0.000000 0.651618 0.099418 O\n0.500000 0.397518 0.394869 O\n0.500000 0.906019 0.399020 O\n0.000000 0.651132 0.433795 O\n0.000000 0.352706 0.567328 O\n0.500000 0.409230 0.736143 O\n0.500000 0.899300 0.728963 O\n0.000000 0.153874 0.766131 O\n0.000000 0.852279 0.900892 O\n0.000000 0.346308 0.230468 F\n0.000000 0.849338 0.232763 F\n0.500000 0.098313 0.271016 F\n0.500000 0.598331 0.266510 F\n0.000000 0.154230 0.434981 F\n0.000000 0.848445 0.563218 F\n0.500000 0.095123 0.596171 F\n0.500000 0.605982 0.604877 F\n0.000000 0.655509 0.769784 F\n0.000000 0.347963 0.898385 F\n0.500000 0.105134 0.933794 F\n0.500000 0.594307 0.930808 F\n",
"nsites": 36,
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"formula_full": "Fe12 O12 F12",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
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"spacegroup": 6
},
{
"id": "mp-6543",
"created_at": "2022-09-04T14:39:36.234964Z",
"structure_string": "V1 Ag1 P2 Se6\n1.0\n5.593389 3.191533 0.000000\n-5.593389 3.191533 0.000000\n0.000000 2.028823 7.401873\nV Ag P Se\n1 1 2 6\ndirect\n0.678702 0.321298 0.000000 V\n0.328613 0.671387 0.000000 Ag\n0.959588 0.952416 0.149732 P\n0.047584 0.040412 0.850268 P\n0.032021 0.377454 0.764061 Se\n0.622546 0.967979 0.235939 Se\n0.883161 0.568305 0.232308 Se\n0.431695 0.116839 0.767692 Se\n0.758895 0.709404 0.772958 Se\n0.290596 0.241105 0.227042 Se\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ag-P-Se-V",
"density": 4.364013947088939,
"density_atomic": 0.03784025128375338,
"volume": 264.2688581799528,
"volume_molar": 15.914642624441534,
"formula_full": "V1 Ag1 P2 Se6",
"formula_reduced": "VAg(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -49.14956224,
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"updated_at": "2021-11-28T01:34:34.252000Z",
"spacegroup": 5
},
{
"id": "mp-1174878",
"created_at": "2022-09-04T14:39:13.886895Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-3.006664 0.000000 0.000000\n1.080180 7.541843 0.000000\n-0.351421 -2.982836 -9.660719\nLi Mn Co O\n7 2 3 12\ndirect\n0.997572 0.497219 0.743091 Li\n0.342453 0.165948 0.254413 Li\n0.657547 0.834052 0.745587 Li\n0.328936 0.163510 0.745354 Li\n0.671064 0.836490 0.254646 Li\n0.002428 0.502781 0.256909 Li\n0.500000 0.500000 0.500000 Li\n0.159207 0.830557 0.996015 Mn\n0.840793 0.169443 0.003985 Mn\n0.155929 0.823593 0.497771 Co\n0.500000 0.500000 0.000000 Co\n0.844071 0.176407 0.502229 Co\n0.549796 0.668406 0.877728 O\n0.902922 0.307593 0.386046 O\n0.221365 0.003313 0.883104 O\n0.908376 0.339018 0.887997 O\n0.224456 0.994510 0.392132 O\n0.565795 0.681419 0.384725 O\n0.434205 0.318581 0.615275 O\n0.778635 0.996687 0.116896 O\n0.097078 0.692407 0.613954 O\n0.775544 0.005490 0.607868 O\n0.091624 0.660982 0.112003 O\n0.450204 0.331594 0.122272 O\n",
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],
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"formula_full": "Li7 Mn2 Co3 O12",
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"spacegroup": 2
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{
"id": "mp-1205044",
"created_at": "2022-09-04T14:39:08.888489Z",
"structure_string": "Gd8 Si16 C4 N24\n1.0\n10.014118 0.000000 0.000000\n0.000000 5.999598 0.000000\n0.000000 5.930300 10.451102\nGd Si C N\n8 16 4 24\ndirect\n0.565008 0.668277 0.095043 Gd\n0.065008 0.331723 0.404957 Gd\n0.434992 0.331723 0.904957 Gd\n0.934992 0.668277 0.595043 Gd\n0.415872 0.337846 0.419247 Gd\n0.915872 0.662154 0.080753 Gd\n0.584128 0.662154 0.580753 Gd\n0.084128 0.337846 0.919247 Gd\n0.480882 0.994083 0.249280 Si\n0.980882 0.005917 0.250720 Si\n0.519118 0.005917 0.750720 Si\n0.019118 0.994083 0.749280 Si\n0.213479 0.834205 0.420514 Si\n0.713479 0.165795 0.079486 Si\n0.786521 0.165795 0.579486 Si\n0.286521 0.834205 0.920514 Si\n0.207068 0.798691 0.176633 Si\n0.707068 0.201309 0.323367 Si\n0.792932 0.201309 0.823367 Si\n0.292932 0.798691 0.676633 Si\n0.227809 0.322924 0.159263 Si\n0.727809 0.677076 0.340737 Si\n0.772191 0.677076 0.840737 Si\n0.272191 0.322924 0.659263 Si\n0.292848 0.977217 0.252403 C\n0.792848 0.022783 0.247597 C\n0.707152 0.022783 0.747597 C\n0.207152 0.977217 0.752403 C\n0.212096 0.953914 0.010508 N\n0.712096 0.046086 0.489492 N\n0.787904 0.046086 0.989492 N\n0.287904 0.953914 0.510508 N\n0.046454 0.939851 0.398894 N\n0.546454 0.060149 0.101106 N\n0.953546 0.060149 0.601106 N\n0.453546 0.939851 0.898894 N\n0.038229 0.763979 0.222311 N\n0.538229 0.236021 0.277689 N\n0.961771 0.236021 0.777689 N\n0.461771 0.763979 0.722311 N\n0.289410 0.495866 0.001959 N\n0.789410 0.504134 0.498041 N\n0.710590 0.504134 0.998041 N\n0.210590 0.495866 0.501959 N\n0.263759 0.482431 0.244772 N\n0.763759 0.517569 0.255228 N\n0.736241 0.517569 0.755228 N\n0.236241 0.482431 0.744772 N\n0.054473 0.298011 0.139092 N\n0.554473 0.701989 0.360908 N\n0.945527 0.701989 0.860908 N\n0.445527 0.298011 0.639092 N\n",
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{
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{
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},
{
"id": "mp-753956",
"created_at": "2022-09-04T14:39:31.014939Z",
"structure_string": "Li4 Mn7 O9 F7\n1.0\n2.930048 5.327707 0.000000\n-2.930048 5.327707 0.000000\n0.000000 3.906675 10.123269\nLi Mn O F\n4 7 9 7\ndirect\n0.007604 0.007604 0.010772 Li\n0.608749 0.608749 0.124480 Li\n0.123571 0.123571 0.612974 Li\n0.512386 0.512386 0.508020 Li\n0.289935 0.289935 0.073608 Mn\n0.580423 0.059838 0.306822 Mn\n0.059838 0.580423 0.306822 Mn\n0.554828 0.063283 0.804378 Mn\n0.566241 0.566241 0.804813 Mn\n0.808943 0.808943 0.565891 Mn\n0.063283 0.554828 0.804378 Mn\n0.437001 0.437001 0.716586 O\n0.723482 0.723482 0.433894 O\n0.408369 0.408369 0.195714 O\n0.213254 0.213254 0.919971 O\n0.918038 0.918038 0.203638 O\n0.472797 0.914259 0.673702 O\n0.914259 0.472797 0.673702 O\n0.909161 0.909161 0.688999 O\n0.687776 0.687776 0.902099 O\n0.691177 0.164188 0.459272 F\n0.921974 0.447449 0.189992 F\n0.212236 0.212236 0.422030 F\n0.188845 0.689655 0.935718 F\n0.164188 0.691177 0.459272 F\n0.689655 0.188845 0.935718 F\n0.447449 0.921974 0.189992 F\n",
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},
{
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"structure_string": "Cs2 Tb4 Ag6 Se10\n1.0\n2.164788 -7.829848 0.000000\n2.164788 7.829848 0.000000\n0.000000 0.000000 17.637853\nCs Tb Ag Se\n2 4 6 10\ndirect\n0.561678 0.438322 0.750000 Cs\n0.438322 0.561678 0.250000 Cs\n0.692777 0.307223 0.404925 Tb\n0.307223 0.692777 0.595075 Tb\n0.307223 0.692777 0.904925 Tb\n0.692777 0.307223 0.095075 Tb\n0.843570 0.156430 0.750000 Ag\n0.156430 0.843570 0.250000 Ag\n0.917104 0.082896 0.458283 Ag\n0.082896 0.917104 0.541717 Ag\n0.082896 0.917104 0.958283 Ag\n0.917104 0.082896 0.041717 Ag\n0.930700 0.069300 0.884184 Se\n0.069300 0.930700 0.115816 Se\n0.069300 0.930700 0.384184 Se\n0.930700 0.069300 0.615816 Se\n0.247430 0.752569 0.750000 Se\n0.752570 0.247430 0.250000 Se\n0.681601 0.318399 0.930415 Se\n0.318399 0.681601 0.069585 Se\n0.318399 0.681601 0.430415 Se\n0.681601 0.318399 0.569585 Se\n",
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],
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{
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"structure_string": "Na16 Mn12 P16 O60\n1.0\n6.719124 0.000000 0.000000\n0.000000 10.896022 0.000000\n0.000000 0.000000 18.365665\nNa Mn P O\n16 12 16 60\ndirect\n0.658923 0.752845 0.207029 Na\n0.322918 0.043055 0.964296 Na\n0.191643 0.020174 0.492194 Na\n0.691643 0.520174 0.007806 Na\n0.566955 0.727688 0.398793 Na\n0.658923 0.747155 0.707029 Na\n0.066955 0.272312 0.601207 Na\n0.158923 0.247155 0.792971 Na\n0.566955 0.772312 0.898793 Na\n0.322918 0.456945 0.464296 Na\n0.066955 0.227688 0.101207 Na\n0.822918 0.956945 0.035704 Na\n0.158923 0.252845 0.292971 Na\n0.822918 0.543055 0.535704 Na\n0.191643 0.479826 0.992194 Na\n0.691643 0.979826 0.507806 Na\n0.409670 0.988883 0.640748 Mn\n0.398186 0.505549 0.661966 Mn\n0.409670 0.511117 0.140748 Mn\n0.676660 0.255033 0.238194 Mn\n0.898186 0.005549 0.838034 Mn\n0.909670 0.488883 0.859252 Mn\n0.909670 0.011117 0.359252 Mn\n0.176660 0.755033 0.261806 Mn\n0.676660 0.244967 0.738194 Mn\n0.898186 0.494451 0.338034 Mn\n0.398186 0.994451 0.161966 Mn\n0.176660 0.744967 0.761806 Mn\n0.354274 0.729793 0.551738 P\n0.417426 0.485756 0.820686 P\n0.407070 0.494180 0.298421 P\n0.544779 0.242135 0.063961 P\n0.354274 0.770207 0.051738 P\n0.854274 0.270207 0.448262 P\n0.917426 0.514244 0.179314 P\n0.407070 0.005820 0.798421 P\n0.907070 0.505820 0.701579 P\n0.917426 0.985756 0.679314 P\n0.044779 0.742135 0.436039 P\n0.417426 0.014244 0.320686 P\n0.854274 0.229793 0.948262 P\n0.907070 0.994180 0.201579 P\n0.044779 0.757865 0.936039 P\n0.544779 0.257865 0.563961 P\n0.446526 0.121010 0.263543 O\n0.717349 0.962934 0.157436 O\n0.080552 0.015716 0.148553 O\n0.893999 0.639108 0.420708 O\n0.939368 0.633150 0.943638 O\n0.628135 0.293098 0.482348 O\n0.594661 0.996608 0.373222 O\n0.442062 0.112955 0.742560 O\n0.094661 0.496608 0.126778 O\n0.217872 0.743702 0.382499 O\n0.725796 0.544335 0.136081 O\n0.942062 0.887045 0.257440 O\n0.939368 0.866850 0.443638 O\n0.128135 0.793098 0.017652 O\n0.580552 0.515716 0.351447 O\n0.942062 0.612955 0.757440 O\n0.887051 0.389358 0.751790 O\n0.946526 0.621010 0.236457 O\n0.446526 0.378990 0.763543 O\n0.387051 0.610642 0.248210 O\n0.217349 0.462934 0.342564 O\n0.717872 0.256298 0.617501 O\n0.898471 0.396558 0.228346 O\n0.904886 0.365576 0.961537 O\n0.628135 0.206902 0.982348 O\n0.439368 0.133150 0.556362 O\n0.337059 0.798918 0.133367 O\n0.837059 0.201082 0.866633 O\n0.898471 0.103442 0.728346 O\n0.837059 0.298918 0.366633 O\n0.989306 0.360672 0.488090 O\n0.094661 0.003392 0.626778 O\n0.594661 0.503392 0.873222 O\n0.398471 0.896558 0.271654 O\n0.489306 0.860672 0.011910 O\n0.217349 0.037066 0.842564 O\n0.725796 0.955665 0.636081 O\n0.489306 0.639328 0.511910 O\n0.946526 0.878990 0.736457 O\n0.387051 0.889358 0.748210 O\n0.398471 0.603442 0.771654 O\n0.580552 0.984284 0.851447 O\n0.337059 0.701082 0.633367 O\n0.717872 0.243702 0.117501 O\n0.989306 0.139328 0.988090 O\n0.404886 0.634424 0.038463 O\n0.904886 0.134424 0.461537 O\n0.439368 0.366850 0.056362 O\n0.442062 0.387045 0.242560 O\n0.225796 0.044335 0.363919 O\n0.080552 0.484284 0.648553 O\n0.404886 0.865576 0.538463 O\n0.893999 0.860892 0.920708 O\n0.717349 0.537066 0.657436 O\n0.225796 0.455665 0.863919 O\n0.393999 0.360892 0.579292 O\n0.887051 0.110642 0.251790 O\n0.128135 0.706902 0.517652 O\n0.393999 0.139108 0.079292 O\n0.217872 0.756298 0.882499 O\n",
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"formula_full": "Na16 Mn12 P16 O60",
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{
"id": "mp-753596",
"created_at": "2022-09-04T14:39:27.596390Z",
"structure_string": "V2 Cr2 P4 H4 O20\n1.0\n4.390193 -1.966373 4.730338\n-1.925617 7.131349 -0.020467\n-5.938315 -2.086369 4.938805\nV Cr P H O\n2 2 4 4 20\ndirect\n0.500071 0.499695 0.500086 V\n0.999922 0.500276 0.000017 V\n0.999919 0.000221 0.000081 Cr\n0.500069 0.999730 0.499866 Cr\n0.508198 0.218942 0.169586 P\n0.008265 0.218962 0.669716 P\n0.491752 0.781014 0.830316 P\n0.991748 0.781089 0.330390 P\n0.178160 0.336180 0.162654 H\n0.678417 0.335410 0.662409 H\n0.821909 0.664715 0.837609 H\n0.321793 0.663732 0.337401 H\n0.449829 0.713688 0.414992 O\n0.949730 0.714931 0.915453 O\n0.550587 0.285263 0.584600 O\n0.050234 0.286243 0.084980 O\n0.435085 0.364271 0.282318 O\n0.935121 0.364452 0.782290 O\n0.564858 0.635547 0.717744 O\n0.064829 0.635671 0.217642 O\n0.301703 0.638314 0.947704 O\n0.801683 0.638280 0.447682 O\n0.698012 0.361830 0.052177 O\n0.198298 0.361590 0.552342 O\n0.311457 0.077203 0.061920 O\n0.811569 0.077083 0.561964 O\n0.688351 0.922850 0.938040 O\n0.188467 0.922779 0.438081 O\n0.601952 0.115020 0.278352 O\n0.101959 0.115160 0.778648 O\n0.398068 0.884865 0.721356 O\n0.897983 0.884994 0.221583 O\n",
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}
]
}