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{
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{
"id": "mp-1190972",
"created_at": "2022-09-04T14:47:40.736228Z",
"structure_string": "In4 Pd17 Se4\n1.0\n-7.290786 7.290786 2.018420\n7.290786 -7.290786 2.018420\n7.290786 7.290786 -2.018420\nIn Pd Se\n4 17 4\ndirect\n0.338390 0.384456 0.722845 In\n0.661610 0.615544 0.277155 In\n0.615544 0.338390 0.953934 In\n0.384456 0.661610 0.046066 In\n0.184625 0.251690 0.436315 Pd\n0.815375 0.748310 0.563685 Pd\n0.748310 0.184625 0.932935 Pd\n0.251690 0.815375 0.067065 Pd\n0.227691 0.545347 0.773039 Pd\n0.772309 0.454653 0.226961 Pd\n0.454653 0.227691 0.682344 Pd\n0.545347 0.772309 0.317656 Pd\n0.698128 0.908774 0.606902 Pd\n0.301872 0.091226 0.393098 Pd\n0.091226 0.698128 0.789354 Pd\n0.908774 0.301872 0.210646 Pd\n0.021176 0.136490 0.157666 Pd\n0.978824 0.863510 0.842334 Pd\n0.863510 0.021176 0.884686 Pd\n0.136490 0.978824 0.115314 Pd\n0.500000 0.500000 0.000000 Pd\n0.071246 0.377048 0.448295 Se\n0.928754 0.622952 0.551705 Se\n0.622952 0.071246 0.694198 Se\n0.377048 0.928754 0.305802 Se\n",
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{
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"structure_string": "Mg2 Sb3\n1.0\n2.347681 -4.066303 0.000000\n2.347681 4.066303 0.000000\n0.000000 0.000000 7.490325\nMg Sb\n2 3\ndirect\n0.333333 0.666667 0.164833 Mg\n0.666667 0.333333 0.835167 Mg\n0.333333 0.666667 0.580275 Sb\n0.666667 0.333333 0.419725 Sb\n0.000000 0.000000 0.000000 Sb\n",
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"updated_at": "2021-11-28T01:38:13.074000Z",
"spacegroup": 164
},
{
"id": "mp-619575",
"created_at": "2022-09-04T14:47:40.801130Z",
"structure_string": "Cl8 F24\n1.0\n4.467760 0.000000 0.000000\n0.000000 8.159600 0.000000\n0.000000 1.605807 14.759364\nCl F\n8 24\ndirect\n0.959365 0.205988 0.589886 Cl\n0.005362 0.608554 0.133408 Cl\n0.494638 0.608554 0.633408 Cl\n0.505362 0.391446 0.366592 Cl\n0.040635 0.794012 0.410114 Cl\n0.459365 0.794012 0.910114 Cl\n0.994638 0.391446 0.866592 Cl\n0.540635 0.205988 0.089886 Cl\n0.711672 0.430972 0.947045 F\n0.258195 0.339193 0.789274 F\n0.739759 0.883346 0.969778 F\n0.241805 0.339193 0.289274 F\n0.371113 0.797659 0.625895 F\n0.998559 0.941928 0.327724 F\n0.001441 0.058072 0.672276 F\n0.239759 0.116654 0.530222 F\n0.788328 0.430972 0.447045 F\n0.260241 0.116654 0.030222 F\n0.628887 0.202341 0.374105 F\n0.679349 0.290050 0.657149 F\n0.128887 0.797659 0.125895 F\n0.741805 0.660807 0.210726 F\n0.179349 0.709950 0.842851 F\n0.501441 0.941928 0.827724 F\n0.320651 0.709950 0.342851 F\n0.760241 0.883346 0.469778 F\n0.820651 0.290050 0.157149 F\n0.211672 0.569028 0.552955 F\n0.288328 0.569028 0.052955 F\n0.498559 0.058072 0.172276 F\n0.758195 0.660807 0.710726 F\n0.871113 0.202341 0.874105 F\n",
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"formula_full": "Cl8 F24",
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{
"id": "mp-1207960",
"created_at": "2022-09-04T14:47:36.538873Z",
"structure_string": "Tm4 Mg2 Ti2 O12\n1.0\n5.583759 0.000000 0.000000\n0.000000 5.260027 0.000000\n0.000000 5.164776 7.659610\nTm Mg Ti O\n4 2 2 12\ndirect\n0.067785 0.724193 0.755462 Tm\n0.932215 0.275807 0.244538 Tm\n0.567785 0.275807 0.744538 Tm\n0.432215 0.724193 0.255462 Tm\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.448488 0.880873 0.742291 O\n0.551512 0.119127 0.257709 O\n0.948488 0.119127 0.757709 O\n0.051512 0.880873 0.242291 O\n0.796625 0.746214 0.569037 O\n0.203375 0.253786 0.430963 O\n0.296625 0.253786 0.930963 O\n0.703375 0.746214 0.069037 O\n0.313574 0.640381 0.556420 O\n0.686426 0.359619 0.443580 O\n0.813574 0.359619 0.943580 O\n0.186426 0.640381 0.056420 O\n",
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"volume": 224.96828437542678,
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"formula_full": "Tm4 Mg2 Ti2 O12",
"formula_reduced": "Tm2MgTiO6",
"formula_anonymous": "ABC2D6",
"energy": -170.80315412,
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"updated_at": "2021-11-28T01:38:10.729000Z",
"spacegroup": 14
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{
"id": "mp-1517008",
"created_at": "2022-09-04T14:47:41.294007Z",
"structure_string": "Ca2 Zr1 Nb1 O6\n1.0\n-0.000000 -4.105692 -4.105692\n4.105692 0.000000 -4.105692\n4.105692 -4.105692 -0.000000\nCa Zr Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Zr\n-0.000000 -0.000000 0.000000 Nb\n0.754101 0.245899 0.245899 O\n0.245899 0.754101 0.754101 O\n0.754101 0.245899 0.754101 O\n0.245899 0.754101 0.245899 O\n0.754101 0.754101 0.245899 O\n0.245899 0.245899 0.754101 O\n",
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"formula_full": "Ca2 Zr1 Nb1 O6",
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"energy": -84.87876893,
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{
"id": "mp-30260",
"created_at": "2022-09-04T14:47:41.331016Z",
"structure_string": "Zr8 Ni21\n1.0\n6.451191 0.000000 0.000000\n2.047430 7.818344 0.000000\n3.205601 1.400225 7.820073\nZr Ni\n8 21\ndirect\n0.433023 0.962348 0.752532 Zr\n0.566977 0.037652 0.247468 Zr\n0.752634 0.440290 0.392704 Zr\n0.247366 0.559710 0.607296 Zr\n0.751660 0.563456 0.966185 Zr\n0.248340 0.436544 0.033815 Zr\n0.930620 0.095562 0.685525 Zr\n0.069380 0.904438 0.314475 Zr\n0.000000 0.000000 0.000000 Ni\n0.098015 0.759424 0.847514 Ni\n0.901985 0.240576 0.152486 Ni\n0.286679 0.885357 0.529778 Ni\n0.713321 0.114643 0.470222 Ni\n0.515281 0.617308 0.755673 Ni\n0.484719 0.382692 0.244327 Ni\n0.515280 0.292195 0.725724 Ni\n0.099236 0.279763 0.845840 Ni\n0.900764 0.720237 0.154160 Ni\n0.119134 0.555177 0.348546 Ni\n0.880866 0.444823 0.651454 Ni\n0.136246 0.212733 0.342414 Ni\n0.863754 0.787267 0.657586 Ni\n0.303391 0.245305 0.541422 Ni\n0.696609 0.754695 0.458578 Ni\n0.316429 0.098852 0.035756 Ni\n0.683571 0.901148 0.964244 Ni\n0.317571 0.743840 0.048037 Ni\n0.682429 0.256160 0.951963 Ni\n0.484720 0.707805 0.274276 Ni\n",
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{
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"structure_string": "Ce2 Al2 Co2\n1.0\n2.216379 5.540085 0.000000\n-2.216379 5.540085 0.000000\n0.000000 1.279774 4.562336\nCe Al Co\n2 2 2\ndirect\n0.869170 0.869170 0.329171 Ce\n0.130830 0.130830 0.670829 Ce\n0.586307 0.586307 0.186825 Al\n0.413693 0.413693 0.813175 Al\n0.190303 0.190303 0.151322 Co\n0.809697 0.809697 0.848678 Co\n",
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{
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"structure_string": "Sr2 La4 S8\n1.0\n-4.410531 4.410531 4.396377\n4.410531 -4.410531 4.396377\n4.410531 4.410531 -4.396377\nSr La S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Sr\n0.125000 0.503510 0.878510 La\n0.496490 0.375000 0.621490 La\n0.625000 0.246490 0.121490 La\n0.753510 0.875000 0.378510 La\n0.866779 0.617755 0.098249 S\n0.018530 0.269505 0.401751 S\n0.231470 0.133221 0.750975 S\n0.383221 0.981470 0.250975 S\n0.519505 0.768530 0.901751 S\n0.382245 0.480495 0.249025 S\n0.730495 0.132245 0.749025 S\n0.867755 0.616779 0.598249 S\n",
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{
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"structure_string": "Nb8 O20\n1.0\n5.343306 0.000000 0.000000\n0.000000 9.701884 0.000000\n0.000000 0.000000 9.978518\nNb O\n8 20\ndirect\n0.886545 0.030666 0.716788 Nb\n0.618840 0.345401 0.597885 Nb\n0.118840 0.154599 0.402115 Nb\n0.386545 0.469334 0.283212 Nb\n0.613455 0.969334 0.216788 Nb\n0.881160 0.654599 0.097885 Nb\n0.381160 0.845401 0.902115 Nb\n0.113455 0.530666 0.783212 Nb\n0.772683 0.213712 0.732903 O\n0.636248 0.904144 0.761993 O\n0.834629 0.501987 0.674828 O\n0.392373 0.205298 0.527621 O\n0.974613 0.017791 0.534246 O\n0.474613 0.482209 0.465754 O\n0.892373 0.294702 0.472379 O\n0.334629 0.998013 0.325172 O\n0.136248 0.595856 0.238007 O\n0.272683 0.286288 0.267097 O\n0.727317 0.786288 0.232903 O\n0.863752 0.095856 0.261993 O\n0.665371 0.498013 0.174828 O\n0.107627 0.794702 0.027621 O\n0.525387 0.982209 0.034246 O\n0.025387 0.517791 0.965754 O\n0.607627 0.705298 0.972379 O\n0.165371 0.001987 0.825172 O\n0.363752 0.404144 0.738007 O\n0.227317 0.713712 0.767097 O\n",
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{
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"structure_string": "Si16 Ru8\n1.0\n4.065002 -5.097800 0.000000\n4.065002 5.097800 0.000000\n0.000000 0.000000 8.232684\nSi Ru\n16 8\ndirect\n0.350444 0.095159 0.555788 Si\n0.850444 0.595159 0.944212 Si\n0.904841 0.649556 0.444212 Si\n0.924089 0.177677 0.275305 Si\n0.677677 0.424089 0.224695 Si\n0.424089 0.677677 0.224695 Si\n0.095159 0.350444 0.555788 Si\n0.075911 0.822323 0.724695 Si\n0.177677 0.924089 0.275305 Si\n0.822323 0.075911 0.724695 Si\n0.149556 0.404841 0.055788 Si\n0.322323 0.575911 0.775305 Si\n0.575911 0.322323 0.775305 Si\n0.404841 0.149556 0.055788 Si\n0.595159 0.850444 0.944212 Si\n0.649556 0.904841 0.444212 Si\n0.714752 0.285248 0.500000 Ru\n0.785248 0.214752 0.000000 Ru\n0.311514 0.311514 0.317082 Ru\n0.285248 0.714752 0.500000 Ru\n0.811514 0.811514 0.182918 Ru\n0.688486 0.688486 0.682918 Ru\n0.214752 0.785248 0.000000 Ru\n0.188486 0.188486 0.817082 Ru\n",
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{
"id": "mp-667374",
"created_at": "2022-09-04T14:47:40.842838Z",
"structure_string": "Na24 Al24 Si24 O96\n1.0\n5.050179 -8.747167 0.000000\n5.050179 8.747167 0.000000\n0.000000 0.000000 25.070055\nNa Al Si O\n24 24 24 96\ndirect\n0.020736 0.564693 0.035735 Na\n0.526513 0.557991 0.530270 Na\n0.442471 0.960463 0.519644 Na\n0.004444 0.014984 0.028018 Na\n0.435307 0.456043 0.369069 Na\n0.517992 0.557529 0.186311 Na\n0.442009 0.968522 0.863603 Na\n0.979264 0.435307 0.535735 Na\n0.031478 0.473487 0.196936 Na\n0.039537 0.482008 0.852978 Na\n0.557991 0.031478 0.363603 Na\n0.968522 0.526513 0.696936 Na\n0.543957 0.979264 0.702402 Na\n0.456043 0.020736 0.202402 Na\n0.995556 0.985016 0.528018 Na\n0.557529 0.039537 0.019644 Na\n0.482008 0.442471 0.686311 Na\n0.960463 0.517992 0.352978 Na\n0.989460 0.004444 0.194684 Na\n0.010540 0.995556 0.694684 Na\n0.014984 0.010540 0.861351 Na\n0.564693 0.543957 0.869069 Na\n0.985016 0.989460 0.361351 Na\n0.473487 0.442009 0.030270 Na\n0.635301 0.880849 0.258504 Al\n0.707936 0.896851 0.928756 Al\n0.771308 0.673228 0.753237 Al\n0.901920 0.228692 0.419904 Al\n0.880849 0.245548 0.091837 Al\n0.644748 0.314266 0.923918 Al\n0.673228 0.901920 0.586571 Al\n0.669517 0.355252 0.590584 Al\n0.098080 0.771308 0.919904 Al\n0.355252 0.685734 0.423918 Al\n0.188915 0.292064 0.595423 Al\n0.292064 0.103149 0.428756 Al\n0.119151 0.754452 0.591837 Al\n0.103149 0.811085 0.262090 Al\n0.685734 0.330483 0.257251 Al\n0.896851 0.188915 0.762090 Al\n0.811085 0.707936 0.095423 Al\n0.228692 0.326772 0.253237 Al\n0.330483 0.644748 0.090584 Al\n0.326772 0.098080 0.086571 Al\n0.245548 0.364699 0.925170 Al\n0.314266 0.669517 0.757251 Al\n0.754452 0.635301 0.425170 Al\n0.364699 0.119151 0.758504 Al\n0.778220 0.644532 0.969192 Si\n0.338442 0.636296 0.629390 Si\n0.297854 0.661558 0.296056 Si\n0.676100 0.912549 0.131809 Si\n0.912549 0.236449 0.965142 Si\n0.696431 0.898467 0.461296 Si\n0.101533 0.797964 0.794629 Si\n0.323900 0.087451 0.631809 Si\n0.303569 0.101533 0.961296 Si\n0.236449 0.323900 0.798475 Si\n0.355468 0.133687 0.302525 Si\n0.363704 0.702146 0.962723 Si\n0.636296 0.297854 0.462723 Si\n0.898467 0.202036 0.294629 Si\n0.661558 0.363704 0.129390 Si\n0.221780 0.355468 0.469192 Si\n0.763551 0.676100 0.298475 Si\n0.133687 0.778220 0.135859 Si\n0.202036 0.303569 0.127963 Si\n0.797964 0.696431 0.627963 Si\n0.644532 0.866313 0.802525 Si\n0.866313 0.221780 0.635859 Si\n0.702146 0.338442 0.796056 Si\n0.087451 0.763551 0.465142 Si\n0.245081 0.972301 0.803208 O\n0.375994 0.698636 0.690745 O\n0.178129 0.622502 0.608428 O\n0.312757 0.035476 0.020129 O\n0.246321 0.303531 0.528417 O\n0.053160 0.341637 0.463746 O\n0.624006 0.301364 0.190745 O\n0.658363 0.711523 0.797079 O\n0.809318 0.842581 0.595297 O\n0.355066 0.534539 0.459676 O\n0.677358 0.375994 0.857412 O\n0.444373 0.821871 0.275095 O\n0.464910 0.145645 0.459870 O\n0.945751 0.808493 0.294079 O\n0.277281 0.312757 0.186796 O\n0.854355 0.319265 0.793204 O\n0.288477 0.946840 0.130413 O\n0.535090 0.854355 0.959870 O\n0.851477 0.314354 0.263073 O\n0.966736 0.809318 0.761964 O\n0.004820 0.756375 0.091576 O\n0.622502 0.444373 0.441762 O\n0.669814 0.960966 0.193851 O\n0.820527 0.355066 0.626343 O\n0.319265 0.464910 0.626537 O\n0.942790 0.246321 0.695083 O\n0.808493 0.862742 0.127412 O\n0.722719 0.687243 0.686796 O\n0.516888 0.248799 0.091377 O\n0.230981 0.741692 0.449367 O\n0.248799 0.731911 0.924710 O\n0.483112 0.751201 0.591377 O\n0.698636 0.322642 0.524079 O\n0.731911 0.483112 0.758044 O\n0.555627 0.178129 0.775095 O\n0.721607 0.058358 0.092157 O\n0.537124 0.851477 0.429739 O\n0.687243 0.964524 0.520129 O\n0.862742 0.054249 0.960745 O\n0.685646 0.537124 0.596406 O\n0.291152 0.330186 0.860518 O\n0.268089 0.516888 0.258044 O\n0.972301 0.727221 0.636542 O\n0.644934 0.465461 0.959676 O\n0.322642 0.624006 0.357412 O\n0.148523 0.685646 0.763073 O\n0.754919 0.027699 0.303208 O\n0.054249 0.191507 0.794079 O\n0.314354 0.462876 0.096406 O\n0.663249 0.721607 0.258823 O\n0.756375 0.751555 0.924910 O\n0.696469 0.942790 0.861750 O\n0.708848 0.669814 0.360518 O\n0.995180 0.243625 0.591576 O\n0.821871 0.377498 0.108428 O\n0.941642 0.663249 0.425490 O\n0.534539 0.179473 0.293010 O\n0.510711 0.769019 0.116034 O\n0.145645 0.680735 0.293204 O\n0.027699 0.272779 0.136542 O\n0.842581 0.033264 0.428630 O\n0.330186 0.039034 0.693851 O\n0.741692 0.510711 0.282701 O\n0.465461 0.820527 0.793010 O\n0.341637 0.288477 0.297079 O\n0.190682 0.157419 0.095297 O\n0.462876 0.148523 0.929739 O\n0.680735 0.535090 0.126537 O\n0.058358 0.336751 0.925490 O\n0.489289 0.230981 0.616034 O\n0.769019 0.258308 0.949367 O\n0.033264 0.190682 0.261964 O\n0.057210 0.753679 0.195083 O\n0.964524 0.277281 0.353463 O\n0.336751 0.278393 0.758823 O\n0.751555 0.995180 0.758243 O\n0.303531 0.057210 0.361750 O\n0.157419 0.966736 0.928630 O\n0.272779 0.245081 0.969875 O\n0.258308 0.489289 0.782701 O\n0.137258 0.945751 0.460745 O\n0.179473 0.644934 0.126343 O\n0.248445 0.004820 0.258243 O\n0.711523 0.053160 0.630413 O\n0.377498 0.555627 0.941762 O\n0.035476 0.722719 0.853463 O\n0.039034 0.708848 0.527185 O\n0.301364 0.677358 0.024079 O\n0.243625 0.248445 0.424910 O\n0.960966 0.291152 0.027185 O\n0.727221 0.754919 0.469875 O\n0.191507 0.137258 0.627412 O\n0.946840 0.658363 0.963746 O\n0.278393 0.941642 0.592157 O\n0.753679 0.696469 0.028417 O\n0.751201 0.268089 0.424710 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si",
"density": 2.5559689943673964,
"density_atomic": 0.07584899129929608,
"volume": 2214.9272801411553,
"volume_molar": 7.939645151294042,
"formula_full": "Na24 Al24 Si24 O96",
"formula_reduced": "NaAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -1254.82347304,
"energy_per_atom": -7.469187339523809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1188.87147304,
"band_gap": 4.4334,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.397000Z",
"spacegroup": 169
},
{
"id": "mp-556491",
"created_at": "2022-09-04T14:47:45.302380Z",
"structure_string": "Na2 Li2 V4 O12\n1.0\n4.619208 5.200236 0.000000\n-4.619208 5.200236 0.000000\n0.000000 2.006537 5.560911\nNa Li V O\n2 2 4 12\ndirect\n0.286468 0.713532 0.750000 Na\n0.713532 0.286468 0.250000 Na\n0.912041 0.087959 0.750000 Li\n0.087959 0.912041 0.250000 Li\n0.196056 0.380047 0.255661 V\n0.619953 0.803944 0.244339 V\n0.380047 0.196056 0.755661 V\n0.803944 0.619953 0.744339 V\n0.978645 0.789714 0.644200 O\n0.644140 0.645949 0.534829 O\n0.611926 0.092611 0.703103 O\n0.210286 0.021355 0.855800 O\n0.907389 0.388074 0.796897 O\n0.645949 0.644140 0.034829 O\n0.021355 0.210286 0.355800 O\n0.355860 0.354051 0.465171 O\n0.388074 0.907389 0.296897 O\n0.789714 0.978645 0.144200 O\n0.092611 0.611926 0.203103 O\n0.354051 0.355860 0.965171 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Li",
"V",
"O"
],
"chemical_system": "Li-Na-O-V",
"density": 2.831950693202695,
"density_atomic": 0.07486235473877544,
"volume": 267.15697188243627,
"volume_molar": 8.044284448456967,
"formula_full": "Na2 Li2 V4 O12",
"formula_reduced": "NaLiV2O6",
"formula_anonymous": "ABC2D6",
"energy": -150.02305069000002,
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"band_gap": 2.8014,
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"updated_at": "2021-11-28T01:38:24.322000Z",
"spacegroup": 15
}
]
}