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{
"id": "mp-764994",
"created_at": "2022-09-04T14:48:16.952153Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n-9.732393 0.000000 0.000000\n4.862250 8.469539 0.000000\n-0.078593 -0.159545 -14.372229\nLi V P O\n6 6 16 58\ndirect\n0.708311 0.783710 0.048909 Li\n0.081725 0.308181 0.062510 Li\n0.769274 0.673391 0.447748 Li\n0.230731 0.328379 0.556341 Li\n0.307800 0.219102 0.948003 Li\n0.000192 0.002340 0.508125 Li\n0.568106 0.568321 0.249934 V\n0.434550 0.435022 0.748126 V\n0.006115 0.568862 0.752264 V\n0.991410 0.435680 0.252101 V\n0.436668 0.999376 0.255496 V\n0.561764 0.998405 0.742335 V\n0.227427 0.917234 0.838079 P\n0.081830 0.780027 0.336697 P\n0.700481 0.920061 0.345154 P\n0.333473 0.664963 0.134328 P\n0.330624 0.660906 0.631998 P\n0.679649 0.776232 0.836084 P\n0.778346 0.685340 0.660815 P\n0.089584 0.318089 0.846278 P\n0.915656 0.687887 0.153025 P\n0.224630 0.318123 0.340041 P\n0.320227 0.225132 0.164210 P\n0.664318 0.337198 0.367603 P\n0.664991 0.331894 0.864050 P\n0.298508 0.080795 0.654965 P\n0.918164 0.221396 0.665461 P\n0.772146 0.083460 0.161833 P\n0.195603 0.010976 0.572397 O\n0.257432 0.912766 0.333882 O\n0.992172 0.760889 0.064776 O\n0.087094 0.744469 0.833135 O\n0.380850 0.910092 0.817749 O\n0.342542 0.813535 0.183778 O\n0.543573 0.926018 0.334065 O\n0.766340 0.992977 0.077255 O\n0.655303 0.919858 0.826934 O\n0.188125 0.668369 0.678278 O\n0.078374 0.618198 0.326413 O\n0.481815 0.808142 0.672848 O\n0.349992 0.667941 0.031747 O\n0.324904 0.644989 0.529065 O\n0.481693 0.660464 0.179035 O\n0.099039 0.477891 0.824866 O\n0.181034 0.517115 0.171463 O\n0.659045 0.742578 0.334693 O\n0.793973 0.794261 0.749408 O\n0.788426 0.765362 0.571408 O\n0.747164 0.763886 0.925242 O\n0.518879 0.622249 0.814741 O\n0.323317 0.506118 0.673374 O\n0.742743 0.661288 0.163188 O\n0.383536 0.473572 0.325263 O\n0.085063 0.349940 0.326177 O\n0.005605 0.799171 0.242389 O\n0.992490 0.791159 0.417849 O\n0.008935 0.201274 0.587570 O\n0.917039 0.652379 0.671411 O\n0.618733 0.528343 0.673864 O\n0.258777 0.337416 0.836544 O\n0.674514 0.491879 0.326169 O\n0.481191 0.378678 0.182078 O\n0.244718 0.238258 0.076700 O\n0.213003 0.240219 0.430106 O\n0.208099 0.206152 0.252174 O\n0.343670 0.259550 0.664189 O\n0.817317 0.473953 0.821680 O\n0.905905 0.526679 0.177003 O\n0.517623 0.339816 0.822287 O\n0.654132 0.327836 0.966872 O\n0.672521 0.350366 0.470422 O\n0.515501 0.190186 0.325419 O\n0.927107 0.383604 0.672335 O\n0.809921 0.330522 0.321417 O\n0.343640 0.080892 0.169318 O\n0.201002 0.001029 0.748863 O\n0.233438 0.006072 0.923395 O\n0.453393 0.071801 0.663263 O\n0.654026 0.183056 0.814585 O\n0.618256 0.090205 0.181443 O\n0.914708 0.255672 0.162560 O\n0.020633 0.252609 0.938444 O\n0.987425 0.199333 0.763573 O\n0.741891 0.088258 0.665229 O\n0.799602 0.990389 0.428827 O\n0.799585 0.003391 0.252228 O\n",
"nsites": 86,
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],
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"volume": 1184.6867694221532,
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"formula_full": "Li6 V6 P16 O58",
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"energy": -656.68505584,
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"updated_at": "2021-11-28T01:38:55.072000Z",
"spacegroup": 1
},
{
"id": "mp-1185619",
"created_at": "2022-09-04T14:48:11.907403Z",
"structure_string": "Mg1 Zn2 Rh1\n1.0\n0.000000 3.105535 3.105535\n3.105535 0.000000 3.105535\n3.105535 3.105535 0.000000\nMg Zn Rh\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.000000 0.000000 0.000000 Rh\n",
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"formula_full": "Mg1 Zn2 Rh1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "mp-705635",
"created_at": "2022-09-04T14:48:11.913113Z",
"structure_string": "Na6 Ca2 Al6 Si6 C2 O30\n1.0\n6.277011 -10.872103 0.000000\n6.277011 10.872103 0.000000\n0.000000 0.000000 5.739061\nNa Ca Al Si C O\n6 2 6 6 2 30\ndirect\n0.969971 0.481982 0.692699 Na\n0.030029 0.518018 0.192699 Na\n0.518018 0.487990 0.692699 Na\n0.481982 0.512010 0.192699 Na\n0.487990 0.969971 0.192699 Na\n0.512010 0.030029 0.692699 Na\n0.333333 0.666667 0.664310 Ca\n0.666667 0.333333 0.164310 Ca\n0.004024 0.741044 0.220099 Al\n0.262980 0.004024 0.720099 Al\n0.741044 0.737020 0.720099 Al\n0.258956 0.262980 0.220099 Al\n0.737020 0.995976 0.220099 Al\n0.995976 0.258956 0.720099 Al\n0.269494 0.003359 0.220580 Si\n0.266134 0.269494 0.720580 Si\n0.003359 0.733866 0.720580 Si\n0.996641 0.266134 0.220580 Si\n0.733866 0.730506 0.220580 Si\n0.730506 0.996641 0.720580 Si\n0.333333 0.666667 0.277452 C\n0.666667 0.333333 0.777452 C\n0.626395 0.217064 0.804416 O\n0.409331 0.626395 0.304416 O\n0.648471 0.990645 0.959136 O\n0.653450 0.000116 0.479974 O\n0.733019 0.869806 0.716036 O\n0.746921 0.863940 0.226524 O\n0.869806 0.136787 0.216036 O\n0.653334 0.653450 0.979974 O\n0.657826 0.648471 0.459136 O\n0.863940 0.117019 0.726524 O\n0.990645 0.342174 0.459136 O\n0.000116 0.346666 0.979974 O\n0.217064 0.590669 0.304416 O\n0.882981 0.746921 0.726524 O\n0.863213 0.733019 0.216036 O\n0.136787 0.266981 0.716036 O\n0.117019 0.253079 0.226524 O\n0.782936 0.409331 0.804416 O\n0.999884 0.653334 0.479974 O\n0.009355 0.657826 0.959136 O\n0.136060 0.882981 0.226524 O\n0.342174 0.351529 0.959136 O\n0.346666 0.346550 0.479974 O\n0.130194 0.863213 0.716036 O\n0.253079 0.136060 0.726524 O\n0.266981 0.130194 0.216036 O\n0.346550 0.999884 0.979974 O\n0.351529 0.009355 0.459136 O\n0.590669 0.373605 0.804416 O\n0.373605 0.782936 0.304416 O\n",
"nsites": 52,
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"elements": [
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"density": 2.231176975549979,
"density_atomic": 0.06638440380638665,
"volume": 783.3165174106337,
"volume_molar": 9.071619860538128,
"formula_full": "Na6 Ca2 Al6 Si6 C2 O30",
"formula_reduced": "Na3CaAl3Si3CO15",
"formula_anonymous": "ABC3D3E3F15",
"energy": -376.04762564,
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"updated_at": "2021-11-28T01:38:35.420000Z",
"spacegroup": 173
},
{
"id": "mp-557637",
"created_at": "2022-09-04T14:48:16.037339Z",
"structure_string": "Hg8 Se4 O12\n1.0\n-4.089763 5.455090 6.050785\n4.089763 -5.455090 6.050785\n4.089763 5.455090 -6.050785\nHg Se O\n8 4 12\ndirect\n0.438755 0.851688 0.075352 Hg\n0.223664 0.136597 0.575352 Hg\n0.438755 0.363403 0.587067 Hg\n0.561245 0.636597 0.412933 Hg\n0.776336 0.351688 0.912933 Hg\n0.561245 0.148312 0.924648 Hg\n0.776336 0.863403 0.424648 Hg\n0.223664 0.648312 0.087067 Hg\n0.836705 0.298771 0.537934 Se\n0.760837 0.798771 0.962066 Se\n0.163295 0.701229 0.462066 Se\n0.239163 0.201229 0.037934 Se\n0.353912 0.384250 0.304238 O\n0.638381 0.175069 0.463312 O\n0.080012 0.884250 0.530338 O\n0.711756 0.675069 0.036688 O\n0.361619 0.824931 0.536688 O\n0.646088 0.615750 0.695762 O\n0.646088 0.950326 0.030338 O\n0.919988 0.450326 0.804238 O\n0.080012 0.549674 0.195762 O\n0.288244 0.324931 0.963312 O\n0.353912 0.049674 0.969662 O\n0.919988 0.115750 0.469662 O\n",
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"elements": [
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],
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"density": 6.4965815606769075,
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"volume": 539.9726643760791,
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"formula_full": "Hg8 Se4 O12",
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"energy": -98.04489384,
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"spacegroup": 72
},
{
"id": "mp-1026580",
"created_at": "2022-09-04T14:48:11.921057Z",
"structure_string": "Sr1 Mg14 Bi1\n1.0\n6.627972 0.070796 0.000000\n-3.252675 5.633798 0.000000\n0.000000 0.000000 10.625606\nSr Mg Bi\n1 14 1\ndirect\n0.165763 0.332881 0.125000 Sr\n0.165046 0.332522 0.625000 Mg\n0.163468 0.831733 0.625000 Mg\n0.665259 0.328172 0.125000 Mg\n0.667453 0.335207 0.625000 Mg\n0.665259 0.837086 0.125000 Mg\n0.667453 0.832245 0.625000 Mg\n0.339969 0.167830 0.389196 Mg\n0.339969 0.167830 0.860804 Mg\n0.339969 0.672140 0.389196 Mg\n0.339969 0.672140 0.860804 Mg\n0.825343 0.162672 0.385590 Mg\n0.825343 0.162672 0.864410 Mg\n0.827774 0.663888 0.376472 Mg\n0.827774 0.663888 0.873528 Mg\n0.174189 0.837094 0.125000 Bi\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.6490764263810482,
"density_atomic": 0.040078762973886066,
"volume": 399.21391811481425,
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"formula_full": "Sr1 Mg14 Bi1",
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{
"id": "mp-1224669",
"created_at": "2022-09-04T14:48:11.927397Z",
"structure_string": "K16 Tl22 Pd1\n1.0\n17.755741 -5.158751 0.000000\n17.755741 5.158751 0.000000\n16.256918 0.000000 8.808613\nK Tl Pd\n16 22 1\ndirect\n0.925691 0.156606 0.600749 K\n0.600749 0.925691 0.156606 K\n0.156606 0.600749 0.925691 K\n0.104128 0.647697 0.436529 K\n0.436529 0.104128 0.647697 K\n0.647697 0.436529 0.104128 K\n0.563471 0.352303 0.895872 K\n0.895872 0.563471 0.352303 K\n0.352303 0.895872 0.563471 K\n0.399251 0.843394 0.074309 K\n0.074309 0.399251 0.843394 K\n0.843394 0.074309 0.399251 K\n0.172410 0.172410 0.172410 K\n0.672550 0.672550 0.672550 K\n0.327450 0.327450 0.327450 K\n0.827590 0.827590 0.827590 K\n0.732630 0.267370 0.000000 Tl\n0.000000 0.732630 0.267370 Tl\n0.267370 0.000000 0.732630 Tl\n0.500000 0.717994 0.282006 Tl\n0.282006 0.500000 0.717994 Tl\n0.717994 0.282006 0.500000 Tl\n0.832661 0.521091 0.240451 Tl\n0.240451 0.832661 0.521091 Tl\n0.521091 0.240451 0.832661 Tl\n0.753986 0.023792 0.316210 Tl\n0.316210 0.753986 0.023792 Tl\n0.023792 0.316210 0.753986 Tl\n0.683790 0.976208 0.246014 Tl\n0.246014 0.683790 0.976208 Tl\n0.976208 0.246014 0.683790 Tl\n0.759549 0.478909 0.167339 Tl\n0.167339 0.759549 0.478909 Tl\n0.478909 0.167339 0.759549 Tl\n0.945390 0.945390 0.945390 Tl\n0.448431 0.448431 0.448431 Tl\n0.551569 0.551569 0.551569 Tl\n0.054610 0.054610 0.054610 Tl\n0.000000 0.000000 0.000000 Pd\n",
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{
"id": "mp-558105",
"created_at": "2022-09-04T14:48:16.040282Z",
"structure_string": "Li4 B24 O36 F4\n1.0\n7.882700 0.000000 0.000000\n0.000000 8.651370 0.000000\n0.000000 0.000000 10.958028\nLi B O F\n4 24 36 4\ndirect\n0.237544 0.300768 0.226466 Li\n0.762456 0.699232 0.726466 Li\n0.737544 0.199232 0.226466 Li\n0.262456 0.800768 0.726466 Li\n0.871643 0.397412 0.654131 B\n0.058140 0.348449 0.486953 B\n0.594356 0.912920 0.602993 B\n0.128357 0.602588 0.154131 B\n0.363026 0.606488 0.313087 B\n0.941860 0.651551 0.986953 B\n0.046655 0.841868 0.483136 B\n0.546655 0.658132 0.483136 B\n0.636974 0.393512 0.813087 B\n0.538591 0.404051 0.394386 B\n0.905644 0.412920 0.102993 B\n0.558140 0.151551 0.486953 B\n0.371643 0.102588 0.654131 B\n0.441860 0.848449 0.986953 B\n0.953345 0.158132 0.983136 B\n0.094356 0.587080 0.602993 B\n0.136974 0.106488 0.813087 B\n0.453345 0.341868 0.983136 B\n0.628357 0.897412 0.154131 B\n0.405644 0.087080 0.102993 B\n0.038591 0.095949 0.394386 B\n0.863026 0.893512 0.313087 B\n0.961409 0.904051 0.894386 B\n0.461409 0.595949 0.894386 B\n0.749802 0.338317 0.730676 O\n0.932399 0.791486 0.395579 O\n0.632717 0.011404 0.498261 O\n0.395096 0.494498 0.977520 O\n0.935458 0.296202 0.568009 O\n0.068320 0.454452 0.163016 O\n0.931680 0.545548 0.663016 O\n0.567601 0.291486 0.895579 O\n0.432399 0.708514 0.395579 O\n0.104904 0.994498 0.477520 O\n0.897878 0.247502 0.075542 O\n0.564542 0.796202 0.068009 O\n0.895096 0.005502 0.977520 O\n0.604904 0.505502 0.477520 O\n0.750198 0.838317 0.230676 O\n0.095244 0.248217 0.390532 O\n0.404756 0.748217 0.890532 O\n0.867283 0.511404 0.998261 O\n0.435458 0.203798 0.568009 O\n0.067601 0.208514 0.895579 O\n0.064542 0.703798 0.068009 O\n0.595244 0.251783 0.390532 O\n0.914939 0.048983 0.311569 O\n0.085061 0.951017 0.811569 O\n0.414939 0.451017 0.311569 O\n0.249802 0.161683 0.730676 O\n0.585061 0.548983 0.811569 O\n0.568320 0.045548 0.163016 O\n0.102122 0.752498 0.575542 O\n0.397878 0.252498 0.075542 O\n0.602122 0.747502 0.575542 O\n0.904756 0.751783 0.890532 O\n0.132717 0.488596 0.498261 O\n0.431680 0.954452 0.663016 O\n0.250198 0.661683 0.230676 O\n0.367283 0.988596 0.998261 O\n0.728435 0.928146 0.694843 F\n0.771565 0.428146 0.194843 F\n0.228435 0.571854 0.694843 F\n0.271565 0.071854 0.194843 F\n",
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"elements": [
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],
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"volume": 747.2953683007624,
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"formula_full": "Li4 B24 O36 F4",
"formula_reduced": "LiB6O9F",
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