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{
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{
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{
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"structure_string": "Y1 Ga1 Pd2\n1.0\n-4.842602 5.955453 8.420065\n4.842602 -5.955453 8.420065\n4.842602 5.955453 -8.420065\nY Ga Pd\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ga\n0.000000 0.250162 0.250162 Pd\n0.000000 0.749838 0.749838 Pd\n",
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"formula_full": "Y1 Ga1 Pd2",
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{
"id": "mp-975134",
"created_at": "2022-09-04T14:47:00.350967Z",
"structure_string": "K1 Rh1 O3\n1.0\n3.991577 0.000000 0.000000\n0.000000 3.991577 0.000000\n0.000000 0.000000 3.991577\nK Rh O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"formula_full": "K1 Rh1 O3",
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},
{
"id": "mp-1187622",
"created_at": "2022-09-04T14:47:00.352222Z",
"structure_string": "Yb1 Ce1 Rh2\n1.0\n0.000000 3.413197 3.413197\n3.413197 0.000000 3.413197\n3.413197 3.413197 0.000000\nYb Ce Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Ce\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"formula_full": "Yb1 Ce1 Rh2",
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},
{
"id": "mp-1113177",
"created_at": "2022-09-04T14:47:00.352810Z",
"structure_string": "Cs2 Hg1 Mo1 F6\n1.0\n7.076729 0.000000 0.000000\n3.538365 6.128627 0.000000\n3.538365 2.042876 5.778125\nCs Hg Mo F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Mo\n0.198477 0.801523 0.198477 F\n0.801523 0.801523 0.198477 F\n0.801523 0.198477 0.801523 F\n0.801523 0.198477 0.198477 F\n0.198477 0.801523 0.801523 F\n0.198477 0.198477 0.801523 F\n",
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"elements": [
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"Hg",
"Mo",
"F"
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"volume": 250.60093545807024,
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"formula_full": "Cs2 Hg1 Mo1 F6",
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"formula_anonymous": "ABC2D6",
"energy": -49.737124660000006,
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"updated_at": "2021-11-28T01:37:51.703000Z",
"spacegroup": 225
},
{
"id": "mp-1074178",
"created_at": "2022-09-04T14:47:00.355291Z",
"structure_string": "Mg8 Si14\n1.0\n4.019019 0.000000 0.000000\n-0.309922 7.116899 0.000000\n-1.828383 -1.457467 14.222926\nMg Si\n8 14\ndirect\n0.160599 0.188887 0.934505 Mg\n0.951107 0.354411 0.506034 Mg\n0.361086 0.172519 0.361736 Mg\n0.536953 0.565773 0.649807 Mg\n0.126783 0.587191 0.826724 Mg\n0.609201 0.472711 0.116290 Mg\n0.444093 0.637756 0.419996 Mg\n0.478972 0.047040 0.578463 Mg\n0.695585 0.460511 0.937622 Si\n0.621335 0.794139 0.963913 Si\n0.167528 0.844062 0.059406 Si\n0.200590 0.162814 0.121946 Si\n0.003441 0.741753 0.556406 Si\n0.904554 0.965398 0.442074 Si\n0.748877 0.153471 0.216005 Si\n0.558657 0.941331 0.814630 Si\n0.025382 0.259387 0.686982 Si\n0.184857 0.680641 0.213165 Si\n0.892552 0.445602 0.317228 Si\n0.567550 0.283536 0.787883 Si\n0.018676 0.901580 0.713636 Si\n0.737935 0.843107 0.279093 Si\n",
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"elements": [
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{
"id": "mp-1181261",
"created_at": "2022-09-04T14:47:00.356461Z",
"structure_string": "K16 Ti8 C32 O92\n1.0\n-11.303239 0.000000 2.683848\n-0.141299 0.000000 -14.063123\n0.000000 -14.506134 0.000000\nK Ti C O\n16 8 32 92\ndirect\n0.715700 0.126954 0.895674 K\n0.284300 0.373046 0.395674 K\n0.284300 0.873046 0.104326 K\n0.715700 0.626954 0.604326 K\n0.506141 0.048629 0.639640 K\n0.493859 0.451371 0.139640 K\n0.493859 0.951371 0.360360 K\n0.506141 0.548629 0.860360 K\n0.968097 0.788178 0.794503 K\n0.031903 0.711822 0.294503 K\n0.031903 0.211822 0.205497 K\n0.968097 0.288178 0.705497 K\n0.848501 0.081597 0.452518 K\n0.151499 0.418403 0.952518 K\n0.151499 0.918403 0.547482 K\n0.848501 0.581597 0.047482 K\n0.392446 0.110160 0.902191 Ti\n0.607554 0.389840 0.402191 Ti\n0.607554 0.889840 0.097809 Ti\n0.392446 0.610160 0.597809 Ti\n0.505738 0.903919 0.866277 Ti\n0.494262 0.596081 0.366277 Ti\n0.494262 0.096081 0.133723 Ti\n0.505738 0.403919 0.633723 Ti\n0.388015 0.309442 0.951278 C\n0.611985 0.190558 0.451278 C\n0.611985 0.690558 0.048722 C\n0.388015 0.809442 0.548722 C\n0.256291 0.314070 0.626526 C\n0.743709 0.185930 0.126526 C\n0.743709 0.685930 0.373474 C\n0.256291 0.814070 0.873474 C\n0.716146 0.383946 0.732348 C\n0.283854 0.116054 0.232348 C\n0.283854 0.616054 0.267652 C\n0.716146 0.883946 0.767652 C\n0.658175 0.277690 0.700142 C\n0.341825 0.222310 0.200142 C\n0.341825 0.722310 0.299858 C\n0.658175 0.777690 0.799858 C\n0.279122 0.337082 0.731021 C\n0.720878 0.162918 0.231021 C\n0.720878 0.662918 0.268979 C\n0.279122 0.837082 0.768979 C\n0.160741 0.024202 0.827628 C\n0.839259 0.475798 0.327628 C\n0.839259 0.975798 0.172372 C\n0.160741 0.524202 0.672372 C\n0.517610 0.811016 0.575619 C\n0.482390 0.688984 0.075619 C\n0.482390 0.188984 0.424381 C\n0.517610 0.311016 0.924381 C\n0.231549 0.076035 0.742960 C\n0.768451 0.423965 0.242960 C\n0.768451 0.923965 0.257040 C\n0.231549 0.576035 0.757040 C\n0.389711 0.869120 0.750569 O\n0.610289 0.630880 0.250569 O\n0.610289 0.130880 0.249431 O\n0.389711 0.369120 0.749431 O\n0.484672 0.029789 0.854071 O\n0.515328 0.470211 0.354071 O\n0.515328 0.970211 0.145928 O\n0.484672 0.529789 0.645929 O\n0.352920 0.835187 0.923351 O\n0.647080 0.664813 0.423351 O\n0.647080 0.164813 0.076649 O\n0.352920 0.335187 0.576649 O\n0.559281 0.772524 0.841526 O\n0.440719 0.727476 0.341526 O\n0.440719 0.227476 0.158474 O\n0.559281 0.272524 0.658474 O\n0.649603 0.945445 0.782790 O\n0.350397 0.554555 0.282790 O\n0.350397 0.054555 0.217210 O\n0.649603 0.445445 0.717210 O\n0.530526 0.226566 0.893258 O\n0.469474 0.273434 0.393258 O\n0.469474 0.773434 0.106742 O\n0.530526 0.726566 0.606742 O\n0.227506 0.027552 0.900706 O\n0.772494 0.472448 0.400706 O\n0.772494 0.972448 0.099294 O\n0.227506 0.527552 0.599294 O\n0.335606 0.124193 0.765716 O\n0.664394 0.375807 0.265716 O\n0.664394 0.875807 0.234284 O\n0.335606 0.624193 0.734284 O\n0.318066 0.225777 0.940507 O\n0.681934 0.274223 0.440507 O\n0.681934 0.774223 0.059493 O\n0.318066 0.725777 0.559493 O\n0.413428 0.079665 0.024671 O\n0.586572 0.420335 0.524671 O\n0.586572 0.920335 0.975329 O\n0.413428 0.579665 0.475329 O\n0.194415 0.328595 0.785378 O\n0.805585 0.171405 0.285378 O\n0.805585 0.671405 0.214622 O\n0.194415 0.828595 0.714622 O\n0.816271 0.403079 0.765867 O\n0.183729 0.096921 0.265867 O\n0.183729 0.596921 0.234133 O\n0.816271 0.903079 0.734133 O\n0.708309 0.209288 0.714594 O\n0.291691 0.290712 0.214594 O\n0.291691 0.790712 0.285406 O\n0.708309 0.709288 0.785406 O\n0.055946 0.483098 0.677986 O\n0.944054 0.016902 0.177986 O\n0.944054 0.516902 0.322014 O\n0.055946 0.983098 0.822014 O\n0.156406 0.284168 0.594946 O\n0.843594 0.215832 0.094946 O\n0.843594 0.715832 0.405054 O\n0.156406 0.784168 0.905054 O\n0.361758 0.385274 0.981051 O\n0.638242 0.114726 0.481051 O\n0.638242 0.614726 0.018949 O\n0.361758 0.885274 0.518949 O\n0.596048 0.385347 0.933147 O\n0.403952 0.114653 0.433147 O\n0.403952 0.614653 0.066853 O\n0.596048 0.885347 0.566853 O\n0.190024 0.065595 0.663792 O\n0.809976 0.434405 0.163792 O\n0.809976 0.934405 0.336208 O\n0.190024 0.565595 0.836208 O\n0.970632 0.099270 0.964539 O\n0.029368 0.400730 0.464539 O\n0.029368 0.900730 0.035461 O\n0.970632 0.599270 0.535461 O\n0.052484 0.162133 0.995370 O\n0.947516 0.337867 0.495370 O\n0.947516 0.837867 0.004630 O\n0.052484 0.662133 0.504630 O\n0.935694 0.070156 0.659267 O\n0.064306 0.429844 0.159267 O\n0.064306 0.929844 0.340733 O\n0.935694 0.570156 0.840733 O\n0.896747 0.323310 0.925504 O\n0.103253 0.176690 0.425504 O\n0.103253 0.676690 0.074496 O\n0.896747 0.823310 0.574496 O\n0.150500 0.114726 0.459893 O\n0.849500 0.385274 0.959893 O\n0.849500 0.885274 0.540107 O\n0.150500 0.614726 0.040107 O\n",
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{
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"structure_string": "La4 Sb4 Se4\n1.0\n18.584195 0.000000 0.000000\n0.000000 4.281219 0.000000\n0.000000 4.277162 4.306168\nLa Sb Se\n4 4 4\ndirect\n0.148709 0.475832 0.769067 La\n0.648709 0.524168 0.730933 La\n0.851291 0.524168 0.230933 La\n0.351291 0.475832 0.269067 La\n0.498305 0.974770 0.773875 Sb\n0.998305 0.025230 0.726125 Sb\n0.501695 0.025230 0.226125 Sb\n0.001695 0.974770 0.273875 Sb\n0.314990 0.476369 0.766452 Se\n0.814990 0.523631 0.733548 Se\n0.685010 0.523631 0.233548 Se\n0.185010 0.476369 0.266452 Se\n",
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{
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},
{
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{
"id": "mp-759264",
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"structure_string": "Li4 Mn16 P12 O48\n1.0\n6.691120 0.000000 0.000000\n0.000000 9.312836 0.000000\n0.000000 0.040974 15.061770\nLi Mn P O\n4 16 12 48\ndirect\n0.500000 0.342081 0.677610 Li\n0.000000 0.155388 0.508638 Li\n0.000000 0.161380 0.836098 Li\n0.000000 0.158127 0.172494 Li\n0.740730 0.999059 0.667779 Mn\n0.253326 0.007633 0.994500 Mn\n0.746674 0.007633 0.994500 Mn\n0.248631 0.994047 0.338758 Mn\n0.751369 0.994047 0.338758 Mn\n0.259270 0.999059 0.667779 Mn\n0.500000 0.849801 0.159765 Mn\n0.000000 0.655371 0.659563 Mn\n0.000000 0.644998 0.994179 Mn\n0.247628 0.494486 0.167357 Mn\n0.752372 0.494486 0.167357 Mn\n0.251959 0.509381 0.497542 Mn\n0.259491 0.494574 0.833291 Mn\n0.748041 0.509381 0.497542 Mn\n0.740509 0.494574 0.833291 Mn\n0.500000 0.353047 0.340588 Mn\n0.000000 0.821303 0.493277 P\n0.000000 0.823466 0.162574 P\n0.000000 0.822805 0.825232 P\n0.500000 0.672542 0.323679 P\n0.500000 0.681924 0.665623 P\n0.500000 0.682460 0.995249 P\n0.000000 0.318482 0.337632 P\n0.000000 0.323440 0.008072 P\n0.000000 0.319558 0.670378 P\n0.500000 0.179877 0.835916 P\n0.500000 0.172696 0.173562 P\n0.500000 0.179471 0.507034 P\n0.190779 0.880941 0.114921 O\n0.189543 0.879373 0.782163 O\n0.190294 0.877804 0.450134 O\n0.809706 0.877804 0.450134 O\n0.810457 0.879373 0.782163 O\n0.809221 0.880941 0.114921 O\n0.000000 0.870142 0.260149 O\n0.000000 0.864161 0.596107 O\n0.000000 0.854987 0.929086 O\n0.500000 0.842769 0.306893 O\n0.500000 0.850386 0.992702 O\n0.500000 0.846117 0.654886 O\n0.000000 0.655840 0.140882 O\n0.000000 0.651153 0.493372 O\n0.000000 0.650192 0.812450 O\n0.500000 0.638917 0.096902 O\n0.500000 0.620713 0.422268 O\n0.500000 0.622023 0.762468 O\n0.311038 0.615870 0.277695 O\n0.308657 0.621736 0.618806 O\n0.307942 0.624989 0.951048 O\n0.691343 0.621736 0.618806 O\n0.692058 0.624989 0.951048 O\n0.688962 0.615870 0.277695 O\n0.187739 0.386305 0.051562 O\n0.191630 0.379236 0.381222 O\n0.812261 0.386305 0.051562 O\n0.808370 0.379236 0.381222 O\n0.189821 0.382837 0.713964 O\n0.810179 0.382837 0.713964 O\n0.000000 0.353751 0.235920 O\n0.000000 0.365042 0.906260 O\n0.000000 0.360346 0.569044 O\n0.500000 0.341062 0.193001 O\n0.500000 0.347174 0.843891 O\n0.500000 0.349894 0.516347 O\n0.000000 0.153029 0.687351 O\n0.000000 0.154799 0.022859 O\n0.000000 0.152434 0.355787 O\n0.500000 0.140168 0.734499 O\n0.500000 0.143831 0.403577 O\n0.500000 0.125131 0.074889 O\n0.694427 0.123950 0.879660 O\n0.305573 0.123950 0.879660 O\n0.693479 0.123667 0.549348 O\n0.691632 0.114608 0.218994 O\n0.308368 0.114608 0.218994 O\n0.306521 0.123667 0.549348 O\n",
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}