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{
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{
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{
"id": "mp-720719",
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"structure_string": "Ca8 Y8 Si16 H8 C4 O64\n1.0\n6.826826 0.000000 0.000000\n0.000000 13.133784 0.000000\n0.000000 0.000000 14.437351\nCa Y Si H C O\n8 8 16 8 4 64\ndirect\n0.197228 0.078570 0.048239 Ca\n0.302772 0.421430 0.548239 Ca\n0.802772 0.578569 0.951761 Ca\n0.697228 0.921431 0.451761 Ca\n0.802772 0.921431 0.951761 Ca\n0.697228 0.578569 0.451761 Ca\n0.197228 0.421430 0.048239 Ca\n0.302772 0.078570 0.548239 Ca\n0.388573 0.056902 0.280109 Y\n0.111427 0.443098 0.780109 Y\n0.611427 0.556902 0.719891 Y\n0.888573 0.943098 0.219891 Y\n0.611427 0.943098 0.719891 Y\n0.888573 0.556902 0.219891 Y\n0.388573 0.443098 0.280109 Y\n0.111427 0.056902 0.780109 Y\n0.888564 0.130413 0.353113 Si\n0.611436 0.369587 0.853113 Si\n0.111436 0.630413 0.646887 Si\n0.388564 0.869587 0.146887 Si\n0.111436 0.869587 0.646887 Si\n0.388564 0.630413 0.146887 Si\n0.888564 0.369587 0.353113 Si\n0.611436 0.130413 0.853113 Si\n0.660377 0.130930 0.069644 Si\n0.839623 0.369070 0.569644 Si\n0.339623 0.630930 0.930356 Si\n0.160377 0.869070 0.430356 Si\n0.339623 0.869070 0.930356 Si\n0.160377 0.630930 0.430356 Si\n0.660377 0.369070 0.069644 Si\n0.839623 0.130930 0.569644 Si\n0.179972 0.250000 0.183590 H\n0.320028 0.250000 0.683590 H\n0.820028 0.750000 0.816410 H\n0.679972 0.750000 0.316410 H\n0.985968 0.250000 0.121309 H\n0.514032 0.250000 0.621309 H\n0.014032 0.750000 0.878691 H\n0.485968 0.750000 0.378691 H\n0.383378 0.250000 0.374682 C\n0.116622 0.250000 0.874682 C\n0.616622 0.750000 0.625318 C\n0.883378 0.750000 0.125318 C\n0.942275 0.114498 0.464844 O\n0.557725 0.385502 0.964844 O\n0.057725 0.614498 0.535156 O\n0.442275 0.885502 0.035156 O\n0.057725 0.885502 0.535156 O\n0.442275 0.614498 0.035156 O\n0.942275 0.385502 0.464844 O\n0.557725 0.114498 0.964844 O\n0.706344 0.053311 0.329442 O\n0.793656 0.446689 0.829442 O\n0.293656 0.553311 0.670558 O\n0.206344 0.946689 0.170558 O\n0.293656 0.946689 0.670558 O\n0.206344 0.553311 0.170558 O\n0.706344 0.446689 0.329442 O\n0.793656 0.053311 0.829442 O\n0.062235 0.093694 0.284476 O\n0.437765 0.406306 0.784476 O\n0.937765 0.593694 0.715524 O\n0.562235 0.906306 0.215524 O\n0.937765 0.906306 0.715524 O\n0.562235 0.593694 0.215524 O\n0.062235 0.406306 0.284476 O\n0.437765 0.093694 0.784476 O\n0.828873 0.250000 0.338184 O\n0.671127 0.250000 0.838184 O\n0.171127 0.750000 0.661816 O\n0.328873 0.750000 0.161816 O\n0.846121 0.053071 0.080886 O\n0.653879 0.446929 0.580886 O\n0.153879 0.553071 0.919114 O\n0.346121 0.946929 0.419114 O\n0.153879 0.946929 0.919114 O\n0.346121 0.553071 0.419114 O\n0.846121 0.446929 0.080886 O\n0.653879 0.053071 0.580886 O\n0.477869 0.110211 0.137792 O\n0.022131 0.389789 0.637792 O\n0.522131 0.610211 0.862208 O\n0.977869 0.889789 0.362208 O\n0.522131 0.889789 0.862208 O\n0.977869 0.610211 0.362208 O\n0.477869 0.389789 0.137792 O\n0.022131 0.110211 0.637792 O\n0.744103 0.250000 0.076733 O\n0.755897 0.250000 0.576733 O\n0.255897 0.750000 0.923267 O\n0.244103 0.750000 0.423267 O\n0.383319 0.163836 0.417375 O\n0.116681 0.336164 0.917375 O\n0.616681 0.663836 0.582625 O\n0.883319 0.836164 0.082625 O\n0.616681 0.836164 0.582625 O\n0.883319 0.663836 0.082625 O\n0.383319 0.336164 0.417375 O\n0.116681 0.163836 0.917375 O\n0.385588 0.250000 0.284878 O\n0.114412 0.250000 0.784878 O\n0.614412 0.750000 0.715122 O\n0.885588 0.750000 0.215122 O\n0.131433 0.250000 0.119296 O\n0.368567 0.250000 0.619296 O\n0.868567 0.750000 0.880704 O\n0.631433 0.750000 0.380704 O\n",
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"formula_full": "Ca8 Y8 Si16 H8 C4 O64",
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{
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"structure_string": "K2 Na4 Li6 Cr4 Si24 O60\n1.0\n5.085375 -8.808129 0.000000\n5.085375 8.808129 0.000000\n0.000000 0.000000 14.289533\nK Na Li Cr Si O\n2 4 6 4 24 60\ndirect\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.666667 0.333333 0.500000 Na\n0.666667 0.333333 0.000000 Na\n0.333333 0.666667 0.000000 Na\n0.333333 0.666667 0.500000 Na\n0.500000 0.000000 0.250000 Li\n0.000000 0.500000 0.750000 Li\n0.500000 0.500000 0.750000 Li\n0.500000 0.000000 0.750000 Li\n0.000000 0.500000 0.250000 Li\n0.500000 0.500000 0.250000 Li\n0.333333 0.666667 0.750000 Cr\n0.666667 0.333333 0.750000 Cr\n0.666667 0.333333 0.250000 Cr\n0.333333 0.666667 0.250000 Cr\n0.356523 0.121137 0.387725 Si\n0.764614 0.643477 0.612275 Si\n0.356523 0.121137 0.612275 Si\n0.643477 0.764614 0.887725 Si\n0.121137 0.356523 0.887725 Si\n0.878863 0.643477 0.887725 Si\n0.356523 0.235386 0.887725 Si\n0.235386 0.878863 0.887725 Si\n0.764614 0.643477 0.387725 Si\n0.764614 0.121137 0.887725 Si\n0.878863 0.235386 0.387725 Si\n0.121137 0.764614 0.387725 Si\n0.235386 0.878863 0.112275 Si\n0.878863 0.235386 0.612275 Si\n0.643477 0.878863 0.387725 Si\n0.356523 0.235386 0.112275 Si\n0.878863 0.643477 0.112275 Si\n0.121137 0.356523 0.112275 Si\n0.643477 0.764614 0.112275 Si\n0.764614 0.121137 0.112275 Si\n0.121137 0.764614 0.612275 Si\n0.643477 0.878863 0.612275 Si\n0.235386 0.356523 0.612275 Si\n0.235386 0.356523 0.387725 Si\n0.141102 0.740093 0.500000 O\n0.492488 0.657425 0.829777 O\n0.164937 0.507512 0.829777 O\n0.835063 0.492488 0.829777 O\n0.342575 0.507512 0.670223 O\n0.657425 0.492488 0.670223 O\n0.657425 0.164937 0.829777 O\n0.835063 0.342575 0.670223 O\n0.164937 0.657425 0.670223 O\n0.492488 0.835063 0.670223 O\n0.507512 0.342575 0.829777 O\n0.342575 0.835063 0.829777 O\n0.657425 0.492488 0.329777 O\n0.507512 0.164937 0.329777 O\n0.835063 0.342575 0.329777 O\n0.164937 0.657425 0.329777 O\n0.342575 0.835063 0.170223 O\n0.342575 0.507512 0.329777 O\n0.492488 0.835063 0.329777 O\n0.507512 0.342575 0.170223 O\n0.835063 0.492488 0.170223 O\n0.164937 0.507512 0.170223 O\n0.492488 0.657425 0.170223 O\n0.657425 0.164937 0.170223 O\n0.276273 0.053321 0.864607 O\n0.723727 0.777048 0.635393 O\n0.222952 0.946679 0.635393 O\n0.777048 0.053321 0.635393 O\n0.946679 0.222952 0.864607 O\n0.946679 0.723727 0.635393 O\n0.276273 0.222952 0.635393 O\n0.723727 0.946679 0.864607 O\n0.222952 0.276273 0.864607 O\n0.777048 0.723727 0.864607 O\n0.740093 0.141102 0.000000 O\n0.598991 0.740093 0.000000 O\n0.141102 0.401009 0.000000 O\n0.858898 0.598991 0.000000 O\n0.401009 0.259907 0.000000 O\n0.598991 0.858898 0.500000 O\n0.259907 0.401009 0.500000 O\n0.259907 0.858898 0.000000 O\n0.507512 0.164937 0.670223 O\n0.858898 0.259907 0.500000 O\n0.401009 0.141102 0.500000 O\n0.740093 0.598991 0.500000 O\n0.946679 0.222952 0.135393 O\n0.723727 0.946679 0.135393 O\n0.222952 0.276273 0.135393 O\n0.777048 0.723727 0.135393 O\n0.276273 0.053321 0.135393 O\n0.723727 0.777048 0.364607 O\n0.053321 0.276273 0.364607 O\n0.053321 0.777048 0.135393 O\n0.222952 0.946679 0.364607 O\n0.777048 0.053321 0.364607 O\n0.276273 0.222952 0.364607 O\n0.946679 0.723727 0.364607 O\n0.053321 0.777048 0.864607 O\n0.053321 0.276273 0.635393 O\n",
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{
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"structure_string": "K16 Re24 Te4 C24 S28 N24\n1.0\n-8.784389 8.784389 -8.784389\n8.784389 -8.784389 -8.784389\n-8.784389 -8.784389 -8.784389\nK Re Te C S N\n16 24 4 24 28 24\ndirect\n-0.000000 -0.000000 0.500601 K\n0.499399 0.500000 0.500000 K\n0.000601 0.500601 0.999399 K\n0.500000 0.999399 0.000000 K\n0.250000 0.942687 0.307313 K\n0.750000 0.557313 0.192687 K\n0.692687 0.750000 0.557313 K\n0.807313 0.250000 0.942687 K\n0.057313 0.307313 0.250000 K\n0.442687 0.192687 0.750000 K\n0.750000 0.056869 0.693131 K\n0.250000 0.443131 0.806869 K\n0.306869 0.250000 0.443131 K\n0.193131 0.750000 0.056869 K\n0.943131 0.693131 0.750000 K\n0.556869 0.806869 0.250000 K\n0.102077 0.990348 0.038948 Re\n0.970704 0.509652 0.388271 Re\n0.529296 0.141026 0.461052 Re\n0.397923 0.358974 0.111729 Re\n0.888271 0.897923 0.141026 Re\n0.538948 0.029296 0.358974 Re\n0.611729 0.470704 0.990348 Re\n0.961052 0.602077 0.509652 Re\n0.009652 0.111729 0.029296 Re\n0.490348 0.461052 0.897923 Re\n0.858974 0.388271 0.602077 Re\n0.641026 0.038948 0.470704 Re\n0.899175 0.009522 0.958167 Re\n0.032311 0.490478 0.610347 Re\n0.467689 0.857342 0.541833 Re\n0.600825 0.642658 0.889653 Re\n0.110347 0.100825 0.857342 Re\n0.458167 0.967689 0.642658 Re\n0.389653 0.532311 0.009522 Re\n0.041833 0.399175 0.490478 Re\n0.990478 0.889653 0.967689 Re\n0.509522 0.541833 0.100825 Re\n0.142658 0.610347 0.399175 Re\n0.357342 0.958167 0.532311 Re\n-0.000000 0.000000 0.218267 Te\n0.781733 0.500000 0.500000 Te\n0.718267 0.218267 0.281733 Te\n0.500000 0.281733 0.000000 Te\n0.221262 0.984430 0.077459 C\n0.938112 0.515570 0.263168 C\n0.561888 0.298720 0.422541 C\n0.278738 0.201280 0.236832 C\n0.763168 0.778738 0.298720 C\n0.577459 0.061888 0.201280 C\n0.736832 0.438112 0.984430 C\n0.922541 0.721262 0.515570 C\n0.015570 0.236832 0.061888 C\n0.484430 0.422541 0.778738 C\n0.701280 0.263168 0.721262 C\n0.798720 0.077459 0.438112 C\n0.779347 0.015546 0.920828 C\n0.063626 0.484454 0.736199 C\n0.436374 0.700175 0.579172 C\n0.720653 0.799825 0.763801 C\n0.236199 0.220653 0.700175 C\n0.420828 0.936374 0.799825 C\n0.263801 0.563626 0.015546 C\n0.079172 0.279347 0.484454 C\n0.984454 0.763801 0.936374 C\n0.515546 0.579172 0.220653 C\n0.299825 0.736199 0.279347 C\n0.200175 0.920828 0.563626 C\n0.981837 0.797113 0.136585 S\n0.066302 0.702887 0.315276 S\n0.433698 0.118423 0.363415 S\n0.518163 0.381577 0.184724 S\n0.815276 0.018163 0.118423 S\n0.636585 0.933698 0.381577 S\n0.684724 0.566302 0.797113 S\n0.863415 0.481837 0.702887 S\n0.202887 0.184724 0.933698 S\n0.297113 0.363415 0.018163 S\n0.881577 0.315276 0.481837 S\n0.618423 0.136585 0.566302 S\n0.018189 0.203035 0.860354 S\n0.936612 0.296965 0.684845 S\n0.563388 0.878543 0.639646 S\n0.481811 0.621457 0.815155 S\n0.184845 0.981811 0.878543 S\n0.360354 0.063388 0.621457 S\n0.315155 0.436612 0.203035 S\n0.139646 0.518189 0.296965 S\n0.796965 0.815155 0.063388 S\n0.703035 0.639646 0.981811 S\n0.121457 0.684845 0.518189 S\n0.378543 0.860354 0.436612 S\n-0.000000 0.000000 0.803010 S\n0.196990 0.500000 0.500000 S\n0.303010 0.803010 0.696990 S\n0.500000 0.696990 -0.000000 S\n0.290017 0.983364 0.096739 N\n0.919897 0.516636 0.193347 N\n0.580103 0.386756 0.403261 N\n0.209983 0.113244 0.306653 N\n0.693347 0.709983 0.386756 N\n0.596739 0.080103 0.113244 N\n0.806653 0.419897 0.983364 N\n0.903261 0.790017 0.516636 N\n0.016636 0.306653 0.080103 N\n0.483364 0.403261 0.709983 N\n0.613244 0.193347 0.790017 N\n0.886756 0.096739 0.419897 N\n0.709771 0.017011 0.903332 N\n0.079657 0.482989 0.807240 N\n0.420343 0.613103 0.596668 N\n0.790229 0.886897 0.692760 N\n0.307240 0.290229 0.613103 N\n0.403332 0.920343 0.886897 N\n0.192760 0.579657 0.017011 N\n0.096668 0.209771 0.482989 N\n0.982989 0.692760 0.920343 N\n0.517011 0.596668 0.290229 N\n0.386897 0.807240 0.209771 N\n0.113103 0.903332 0.579657 N\n",
"nsites": 120,
"nelements": 6,
"elements": [
"K",
"Re",
"Te",
"C",
"S",
"N"
],
"chemical_system": "C-K-N-Re-S-Te",
"density": 4.3648774777581965,
"density_atomic": 0.044257469262109356,
"volume": 2711.406729772887,
"volume_molar": 13.607060820253007,
"formula_full": "K16 Re24 Te4 C24 S28 N24",
"formula_reduced": "K4Re6TeC6S7N6",
"formula_anonymous": "AB4C6D6E6F7",
"energy": -940.58839373,
"energy_per_atom": -7.838236614416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -916.15239373,
"band_gap": 2.1411,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.288000Z",
"spacegroup": 199
},
{
"id": "mp-776591",
"created_at": "2022-09-04T14:41:08.435536Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.488617 0.000000 0.000000\n-2.547012 6.981971 0.000000\n-0.371794 -1.504200 14.265790\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.256048 0.861944 0.695257 Li\n0.068225 0.465956 0.640715 Li\n0.407819 0.796846 0.974983 Li\n0.593851 0.202624 0.025904 Li\n0.932701 0.538317 0.357767 Li\n0.743236 0.132748 0.305797 Li\n0.335808 0.335428 0.835490 Mn\n0.666757 0.667543 0.667204 Mn\n0.668324 0.667265 0.166145 Mn\n0.334019 0.334194 0.331994 V\n0.994337 0.996795 0.499125 V\n0.001454 0.999051 0.000010 V\n0.013761 0.379104 0.145640 P\n0.320042 0.953629 0.186963 P\n0.348497 0.714940 0.480907 P\n0.640511 0.284691 0.518465 P\n0.681918 0.047810 0.812881 P\n0.992370 0.618723 0.854624 P\n0.052504 0.987548 0.325229 H\n0.278018 0.347635 0.007401 H\n0.390411 0.324811 0.661310 H\n0.616690 0.682550 0.338562 H\n0.722395 0.651754 0.992336 H\n0.943037 0.009134 0.675981 H\n0.093129 0.830530 0.902271 O\n0.059698 0.841219 0.225066 O\n0.137659 0.796243 0.447687 O\n0.211587 0.542771 0.885839 O\n0.297810 0.958389 0.078313 O\n0.036055 0.373437 0.254404 O\n0.351138 0.708349 0.587882 O\n0.249794 0.506036 0.430901 O\n0.054609 0.096966 0.371834 O\n0.274408 0.491689 0.107847 O\n0.280584 0.238223 0.961298 O\n0.576745 0.835540 0.766048 O\n0.541370 0.878278 0.214371 O\n0.388818 0.434348 0.706552 O\n0.619562 0.826432 0.447342 O\n0.371246 0.172760 0.552241 O\n0.617644 0.573460 0.292972 O\n0.461079 0.125247 0.786831 O\n0.423117 0.165502 0.233289 O\n0.721296 0.761005 0.039060 O\n0.729663 0.507918 0.892343 O\n0.942807 0.898834 0.629698 O\n0.744266 0.494632 0.567070 O\n0.629776 0.291785 0.409782 O\n0.979621 0.623028 0.747242 O\n0.705811 0.043167 0.921634 O\n0.792420 0.454500 0.118885 O\n0.852041 0.201627 0.547496 O\n0.942372 0.159415 0.774335 O\n0.911140 0.167628 0.098779 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.132110198347163,
"density_atomic": 0.09877725796907867,
"volume": 546.6845416675184,
"volume_molar": 6.09668752081089,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -396.84982422,
"energy_per_atom": -7.349070818888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.13582422,
"band_gap": 0.2444999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0008022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.300000Z",
"spacegroup": 1
}
]
}