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{
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{
"id": "mp-1247582",
"created_at": "2022-09-04T14:48:07.430805Z",
"structure_string": "Sr1 Ca7 Ti3 Mn5 O21\n1.0\n7.930131 -0.034641 0.054316\n-0.033893 7.818560 -0.039260\n0.052060 -0.039612 7.796618\nSr Ca Ti Mn O\n1 7 3 5 21\ndirect\n0.244861 0.267135 0.250944 Sr\n0.266433 0.299203 0.724675 Ca\n0.220013 0.726539 0.278005 Ca\n0.242977 0.704773 0.741483 Ca\n0.773016 0.264964 0.280230 Ca\n0.707266 0.279509 0.744517 Ca\n0.730581 0.742062 0.259326 Ca\n0.739196 0.731872 0.732325 Ca\n0.028051 0.983478 0.985606 Ti\n0.001636 0.997961 0.521763 Ti\n0.495151 0.990495 0.985331 Ti\n0.986043 0.503935 0.021717 Mn\n0.994623 0.499481 0.514923 Mn\n0.509803 0.002188 0.467139 Mn\n0.493083 0.503503 0.994892 Mn\n0.499701 0.508152 0.493479 Mn\n0.967226 0.975051 0.762571 O\n0.006161 0.485948 0.267188 O\n0.993034 0.516468 0.770020 O\n0.581270 0.050002 0.189919 O\n0.592585 0.991840 0.766782 O\n0.496685 0.541242 0.744975 O\n0.257503 0.954710 0.977601 O\n0.221487 0.003813 0.419784 O\n0.244564 0.534752 0.015111 O\n0.257836 0.493919 0.499380 O\n0.794370 0.985679 0.429557 O\n0.732174 0.459686 0.035652 O\n0.739302 0.516566 0.489885 O\n0.984204 0.188911 0.079684 O\n0.994275 0.247458 0.535679 O\n0.955703 0.790419 0.085554 O\n0.022956 0.746577 0.515298 O\n0.450537 0.258185 0.951872 O\n0.506643 0.259801 0.508336 O\n0.535101 0.749082 0.025523 O\n0.483953 0.744642 0.433274 O\n",
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{
"id": "mp-5363",
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"structure_string": "Hg8 Te4 O20\n1.0\n6.059813 0.000000 0.000000\n0.000000 7.518115 0.000000\n0.000000 0.000000 10.132890\nHg Te O\n8 4 20\ndirect\n0.227883 0.730651 0.172405 Hg\n0.772117 0.269349 0.672405 Hg\n0.272117 0.230651 0.172405 Hg\n0.727883 0.769349 0.672405 Hg\n0.225156 0.524592 0.835412 Hg\n0.774844 0.475408 0.335412 Hg\n0.274844 0.024592 0.835412 Hg\n0.725156 0.975408 0.335412 Hg\n0.241078 0.866287 0.502456 Te\n0.758922 0.133713 0.002456 Te\n0.258922 0.366287 0.502456 Te\n0.741078 0.633713 0.002456 Te\n0.154275 0.838148 0.686104 O\n0.845725 0.161852 0.186104 O\n0.345725 0.338148 0.686104 O\n0.654275 0.661852 0.186104 O\n0.455446 0.711171 0.943586 O\n0.544554 0.288829 0.443586 O\n0.044554 0.211171 0.943586 O\n0.955446 0.788829 0.443586 O\n0.367787 0.618535 0.502285 O\n0.632213 0.381465 0.002285 O\n0.132213 0.118535 0.502285 O\n0.867787 0.881465 0.002285 O\n0.542492 0.941979 0.551069 O\n0.457508 0.058021 0.051069 O\n0.957508 0.441979 0.551069 O\n0.042492 0.558021 0.051069 O\n0.339274 0.908818 0.317833 O\n0.660726 0.091182 0.817833 O\n0.160726 0.408818 0.317833 O\n0.839274 0.591182 0.817833 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 8.759227571849337,
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"volume": 461.6379620488005,
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"formula_full": "Hg8 Te4 O20",
"formula_reduced": "Hg2TeO5",
"formula_anonymous": "AB2C5",
"energy": -147.78390488000002,
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"spacegroup": 33
},
{
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"created_at": "2022-09-04T14:48:07.447660Z",
"structure_string": "Ho2\n1.0\n1.804377 -3.125272 0.000000\n1.804377 3.125272 0.000000\n0.000000 0.000000 5.577528\nHo\n2\ndirect\n0.333333 0.666667 0.250000 Ho\n0.666667 0.333333 0.750000 Ho\n",
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"updated_at": "2021-11-28T01:38:29.502000Z",
"spacegroup": 194
},
{
"id": "mp-5121",
"created_at": "2022-09-04T14:48:07.451513Z",
"structure_string": "Nd4 Te8 O22\n1.0\n2.651719 6.385159 0.000000\n-2.651719 6.385159 0.000000\n0.000000 4.200831 16.124340\nNd Te O\n4 8 22\ndirect\n0.133324 0.630506 0.537905 Nd\n0.369494 0.866676 0.962095 Nd\n0.866676 0.369494 0.462095 Nd\n0.630506 0.133324 0.037905 Nd\n0.603774 0.159597 0.698916 Te\n0.840403 0.396226 0.801084 Te\n0.396226 0.840403 0.301084 Te\n0.159597 0.603774 0.198916 Te\n0.148450 0.585796 0.874781 Te\n0.414204 0.851550 0.625219 Te\n0.851550 0.414204 0.125219 Te\n0.585796 0.148450 0.374781 Te\n0.850044 0.149956 0.750000 O\n0.149956 0.850044 0.250000 O\n0.196153 0.098285 0.830506 O\n0.901715 0.803847 0.669494 O\n0.803847 0.901715 0.169494 O\n0.098285 0.196153 0.330506 O\n0.610278 0.437863 0.900236 O\n0.562137 0.389722 0.599764 O\n0.389722 0.562137 0.099764 O\n0.437863 0.610278 0.400236 O\n0.044782 0.811765 0.953421 O\n0.188235 0.955218 0.546579 O\n0.679878 0.813143 0.373243 O\n0.186857 0.320122 0.126757 O\n0.320122 0.186857 0.626757 O\n0.813143 0.679878 0.873243 O\n0.252310 0.331212 0.445541 O\n0.668788 0.747690 0.054459 O\n0.747690 0.668788 0.554459 O\n0.331212 0.252310 0.945541 O\n0.811765 0.044782 0.453421 O\n0.955218 0.188235 0.046579 O\n",
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"elements": [
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],
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"density": 5.929498125118968,
"density_atomic": 0.06226840729771385,
"volume": 546.0232801112337,
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"formula_full": "Nd4 Te8 O22",
"formula_reduced": "Nd2Te4O11",
"formula_anonymous": "A2B4C11",
"energy": -230.40424393,
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"updated_at": "2021-11-28T01:38:26.914000Z",
"spacegroup": 15
},
{
"id": "mp-9950",
"created_at": "2022-09-04T14:48:07.453005Z",
"structure_string": "Ba1 Li1 Si1\n1.0\n2.482698 -4.300158 0.000000\n2.482698 4.300158 0.000000\n0.000000 0.000000 3.919929\nBa Li Si\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Ba\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.500000 Si\n",
"nsites": 3,
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],
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"volume": 83.69827435256595,
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"formula_full": "Ba1 Li1 Si1",
"formula_reduced": "BaLiSi",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:38:29.654000Z",
"spacegroup": 187
},
{
"id": "mp-1214771",
"created_at": "2022-09-04T14:48:07.456349Z",
"structure_string": "Au2 N2 Cl8\n1.0\n2.961439 6.312604 0.000000\n-2.961439 6.312604 0.000000\n0.000000 2.092285 9.709441\nAu N Cl\n2 2 8\ndirect\n0.500000 0.000000 0.500000 Au\n0.000000 0.500000 0.000000 Au\n0.729565 0.270435 0.750000 N\n0.270435 0.729565 0.250000 N\n0.687155 0.774134 0.854795 Cl\n0.312845 0.225866 0.145205 Cl\n0.225866 0.312845 0.645205 Cl\n0.774134 0.687155 0.354795 Cl\n0.293845 0.836176 0.569614 Cl\n0.706155 0.163824 0.430386 Cl\n0.163824 0.706155 0.930386 Cl\n0.836176 0.293845 0.069614 Cl\n",
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"elements": [
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"formula_full": "Au2 N2 Cl8",
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{
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"structure_string": "Nd4 Ni2 Pt2 O12\n1.0\n5.799690 0.000000 0.000000\n0.000000 5.479871 0.000000\n0.000000 5.472887 7.860904\nNd Ni Pt O\n4 2 2 12\ndirect\n0.432196 0.232173 0.749027 Nd\n0.567804 0.767827 0.250973 Nd\n0.932196 0.767827 0.750973 Nd\n0.067804 0.232173 0.249027 Nd\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.032999 0.353756 0.750691 O\n0.967001 0.646244 0.249309 O\n0.532999 0.646244 0.749309 O\n0.467001 0.353756 0.250691 O\n0.703014 0.862373 0.946000 O\n0.296986 0.137627 0.054000 O\n0.203014 0.137627 0.554000 O\n0.796986 0.862373 0.446000 O\n0.197667 0.749269 0.947549 O\n0.802333 0.250731 0.052451 O\n0.697667 0.250731 0.552451 O\n0.302333 0.749269 0.447549 O\n",
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{
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"structure_string": "Si2 Ir4\n1.0\n2.097202 -3.632460 0.000000\n2.097202 3.632460 0.000000\n0.000000 0.000000 5.505188\nSi Ir\n2 4\ndirect\n0.333333 0.666667 0.250000 Si\n0.666667 0.333333 0.750000 Si\n0.333333 0.666667 0.750000 Ir\n0.666667 0.333333 0.250000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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{
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"structure_string": "Cs2 In1 Au1 F6\n1.0\n0.000000 4.651182 4.651182\n4.651182 0.000000 4.651182\n4.651182 4.651182 0.000000\nCs In Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Au\n0.772141 0.227859 0.227859 F\n0.227859 0.227859 0.772141 F\n0.227859 0.772141 0.772141 F\n0.227859 0.772141 0.227859 F\n0.772141 0.227859 0.772141 F\n0.772141 0.772141 0.227859 F\n",
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{
"id": "mp-1178468",
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"structure_string": "Fe10 O5 F15\n1.0\n3.143509 0.000000 0.000000\n0.000000 4.839060 0.000000\n0.000000 0.414355 24.030328\nFe O F\n10 5 15\ndirect\n0.000000 0.964391 0.004917 Fe\n0.000000 0.018498 0.801166 Fe\n0.000000 0.980671 0.605421 Fe\n0.000000 0.974813 0.405618 Fe\n0.000000 0.972138 0.205621 Fe\n0.500000 0.468913 0.893893 Fe\n0.500000 0.523013 0.697753 Fe\n0.500000 0.513928 0.498125 Fe\n0.500000 0.510764 0.298162 Fe\n0.500000 0.505368 0.097950 Fe\n0.500000 0.820462 0.638139 O\n0.500000 0.812769 0.437972 O\n0.500000 0.801173 0.036560 O\n0.500000 0.810053 0.237683 O\n0.000000 0.306230 0.863826 O\n0.500000 0.799807 0.845130 F\n0.000000 0.692704 0.939423 F\n0.000000 0.714322 0.541556 F\n0.000000 0.712291 0.341246 F\n0.000000 0.710852 0.140469 F\n0.000000 0.709379 0.744657 F\n0.000000 0.304607 0.655879 F\n0.000000 0.294549 0.256660 F\n0.000000 0.284747 0.057058 F\n0.000000 0.297394 0.456771 F\n0.500000 0.193923 0.961795 F\n0.500000 0.214088 0.757622 F\n0.500000 0.197924 0.559320 F\n0.500000 0.195842 0.359791 F\n0.500000 0.194384 0.159817 F\n",
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{
"id": "mp-723109",
"created_at": "2022-09-04T14:48:07.474280Z",
"structure_string": "Be4 H56 I16 O72\n1.0\n7.887940 0.000000 0.000000\n0.000000 8.655217 0.000000\n0.000000 0.000000 24.874926\nBe H I O\n4 56 16 72\ndirect\n0.298059 0.881302 0.750000 Be\n0.798059 0.618698 0.750000 Be\n0.701941 0.118698 0.250000 Be\n0.201941 0.381302 0.250000 Be\n0.851649 0.109496 0.832027 H\n0.351649 0.390504 0.667973 H\n0.148351 0.890504 0.332027 H\n0.648351 0.609496 0.167973 H\n0.148351 0.890504 0.167973 H\n0.648351 0.609496 0.332027 H\n0.851649 0.109496 0.667973 H\n0.351649 0.390504 0.832027 H\n0.090989 0.052774 0.717376 H\n0.590989 0.447226 0.782624 H\n0.909011 0.947226 0.217376 H\n0.409011 0.552774 0.282624 H\n0.909011 0.947226 0.282624 H\n0.409011 0.552774 0.217376 H\n0.090989 0.052774 0.782624 H\n0.590989 0.447226 0.717376 H\n0.541623 0.999459 0.782695 H\n0.041623 0.500541 0.717305 H\n0.458377 0.000541 0.282695 H\n0.958377 0.499459 0.217305 H\n0.458377 0.000541 0.217305 H\n0.958377 0.499459 0.282695 H\n0.541623 0.999459 0.717305 H\n0.041623 0.500541 0.782695 H\n0.175564 0.788191 0.671245 H\n0.675564 0.711809 0.828755 H\n0.824436 0.211809 0.171245 H\n0.324436 0.288191 0.328755 H\n0.824436 0.211809 0.328755 H\n0.324436 0.288191 0.171245 H\n0.175564 0.788191 0.828755 H\n0.675564 0.711809 0.671245 H\n0.375934 0.771808 0.666454 H\n0.875934 0.728192 0.833546 H\n0.624066 0.228192 0.166454 H\n0.124066 0.271808 0.333546 H\n0.624066 0.228192 0.333546 H\n0.124066 0.271808 0.166454 H\n0.375934 0.771808 0.833546 H\n0.875934 0.728192 0.666454 H\n0.488876 0.646085 0.599218 H\n0.988876 0.853915 0.900782 H\n0.511124 0.353915 0.099218 H\n0.011124 0.146085 0.400782 H\n0.511124 0.353915 0.400782 H\n0.011124 0.146085 0.099218 H\n0.488876 0.646085 0.900782 H\n0.988876 0.853915 0.599218 H\n0.542322 0.823809 0.597299 H\n0.042322 0.676191 0.902701 H\n0.457678 0.176191 0.097299 H\n0.957678 0.323809 0.402701 H\n0.457678 0.176191 0.402701 H\n0.957678 0.323809 0.097299 H\n0.542322 0.823809 0.902701 H\n0.042322 0.676191 0.597299 H\n0.034767 0.291593 0.883446 I\n0.534767 0.208407 0.616554 I\n0.965233 0.708407 0.383446 I\n0.465233 0.791593 0.116554 I\n0.965233 0.708407 0.116554 I\n0.465233 0.791593 0.383446 I\n0.034767 0.291593 0.616554 I\n0.534767 0.208407 0.883446 I\n0.265168 0.520185 0.992435 I\n0.765168 0.979815 0.507565 I\n0.734832 0.479815 0.492435 I\n0.234832 0.020185 0.007565 I\n0.734832 0.479815 0.007565 I\n0.234832 0.020185 0.492435 I\n0.265168 0.520185 0.507565 I\n0.765168 0.979815 0.992435 I\n0.821506 0.371315 0.883180 O\n0.321506 0.128685 0.616820 O\n0.178494 0.628685 0.383180 O\n0.678494 0.871315 0.116820 O\n0.178494 0.628685 0.116820 O\n0.678494 0.871315 0.383180 O\n0.821506 0.371315 0.616820 O\n0.321506 0.128685 0.883180 O\n0.139252 0.413364 0.833438 O\n0.639252 0.086636 0.666562 O\n0.860748 0.586636 0.333438 O\n0.360748 0.913364 0.166562 O\n0.860748 0.586636 0.166562 O\n0.360748 0.913364 0.333438 O\n0.139252 0.413364 0.666562 O\n0.639252 0.086636 0.833438 O\n0.978448 0.128344 0.830902 O\n0.478448 0.371656 0.669098 O\n0.021552 0.871656 0.330902 O\n0.521552 0.628344 0.169098 O\n0.021552 0.871656 0.169098 O\n0.521552 0.628344 0.330902 O\n0.978448 0.128344 0.669098 O\n0.478448 0.371656 0.830902 O\n0.277157 0.729833 0.993531 O\n0.777157 0.770167 0.506469 O\n0.722843 0.270167 0.493531 O\n0.222843 0.229833 0.006469 O\n0.722843 0.270167 0.006469 O\n0.222843 0.229833 0.493531 O\n0.277157 0.729833 0.506469 O\n0.777157 0.770167 0.993531 O\n0.437423 0.479809 0.943993 O\n0.937423 0.020191 0.556007 O\n0.562577 0.520191 0.443993 O\n0.062577 0.979809 0.056007 O\n0.562577 0.520191 0.056007 O\n0.062577 0.979809 0.443993 O\n0.437423 0.479809 0.556007 O\n0.937423 0.020191 0.943993 O\n0.082718 0.503335 0.944338 O\n0.582718 0.996665 0.555662 O\n0.917282 0.496665 0.444338 O\n0.417282 0.003335 0.055662 O\n0.917282 0.496665 0.055662 O\n0.417282 0.003335 0.444338 O\n0.082718 0.503335 0.555662 O\n0.582718 0.996665 0.944338 O\n0.140327 0.001909 0.750000 O\n0.640327 0.498091 0.750000 O\n0.859673 0.998091 0.250000 O\n0.359673 0.501909 0.250000 O\n0.491087 0.949058 0.750000 O\n0.991087 0.550942 0.750000 O\n0.508913 0.050942 0.250000 O\n0.008913 0.449058 0.250000 O\n0.281298 0.786820 0.693405 O\n0.781298 0.713180 0.806595 O\n0.718702 0.213180 0.193405 O\n0.218702 0.286820 0.306595 O\n0.718702 0.213180 0.306595 O\n0.218702 0.286820 0.193405 O\n0.281298 0.786820 0.806595 O\n0.781298 0.713180 0.693405 O\n0.520159 0.735904 0.622131 O\n0.020159 0.764096 0.877869 O\n0.479841 0.264096 0.122131 O\n0.979841 0.235904 0.377869 O\n0.479841 0.264096 0.377869 O\n0.979841 0.235904 0.122131 O\n0.520159 0.735904 0.877869 O\n0.020159 0.764096 0.622131 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Be",
"H",
"I",
"O"
],
"chemical_system": "Be-H-I-O",
"density": 3.202186778884987,
"density_atomic": 0.08714818741278674,
"volume": 1698.2567784110313,
"volume_molar": 6.910230652848216,
"formula_full": "Be4 H56 I16 O72",
"formula_reduced": "BeH14(I2O9)2",
"formula_anonymous": "AB4C14D18",
"energy": -761.63137914,
"energy_per_atom": -5.1461579671621624,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -712.16737914,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0774005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.429000Z",
"spacegroup": 62
},
{
"id": "mp-1215606",
"created_at": "2022-09-04T14:48:07.485730Z",
"structure_string": "Zn1 In1 Sn1 As3\n1.0\n-3.015081 -3.015081 0.000000\n0.000155 -0.000155 -6.018843\n3.025136 -6.040217 3.009183\nZn In Sn As\n1 1 1 3\ndirect\n0.999131 0.990118 0.001738 Zn\n0.336674 0.664963 0.326651 In\n0.664385 0.345751 0.671230 Sn\n0.500349 0.775678 0.999301 As\n0.841818 0.393312 0.316362 As\n0.157642 0.080180 0.684717 As\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "As-In-Sn-Zn",
"density": 5.2860226563971295,
"density_atomic": 0.03647095256312676,
"volume": 164.51448559273942,
"volume_molar": 16.512156488307813,
"formula_full": "Zn1 In1 Sn1 As3",
"formula_reduced": "ZnInSnAs3",
"formula_anonymous": "ABCD3",
"energy": -23.15809775,
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"updated_at": "2021-11-28T01:38:31.122000Z",
"spacegroup": 8
}
]
}