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{
"id": "mp-1028674",
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{
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"structure_string": "Th8 Se32 O80\n1.0\n12.078596 0.000000 0.000000\n0.000000 12.613612 0.000000\n0.000000 0.000000 13.255221\nTh Se O\n8 32 80\ndirect\n0.744365 0.790140 0.767427 Th\n0.755635 0.290140 0.232573 Th\n0.244365 0.209860 0.732573 Th\n0.255635 0.709860 0.267427 Th\n0.255635 0.209860 0.232573 Th\n0.244365 0.709860 0.767427 Th\n0.755635 0.790140 0.267427 Th\n0.744365 0.290140 0.732573 Th\n0.763365 0.013223 0.580609 Se\n0.736635 0.513223 0.419391 Se\n0.263365 0.986777 0.919391 Se\n0.236635 0.486777 0.080609 Se\n0.236635 0.986777 0.419391 Se\n0.263365 0.486777 0.580609 Se\n0.736635 0.013223 0.080609 Se\n0.763365 0.513223 0.919391 Se\n0.511839 0.763892 0.459899 Se\n0.988161 0.263892 0.540101 Se\n0.011839 0.236108 0.040101 Se\n0.488161 0.736108 0.959899 Se\n0.488161 0.236108 0.540101 Se\n0.011839 0.736108 0.459899 Se\n0.988161 0.763892 0.959899 Se\n0.511839 0.263892 0.040101 Se\n0.886820 0.046065 0.368431 Se\n0.613180 0.546065 0.631569 Se\n0.386820 0.953935 0.131569 Se\n0.113180 0.453935 0.868431 Se\n0.113180 0.953935 0.631569 Se\n0.386820 0.453935 0.368431 Se\n0.613180 0.046065 0.868431 Se\n0.886820 0.546065 0.131569 Se\n0.454868 0.903284 0.652306 Se\n0.045132 0.403284 0.347694 Se\n0.954868 0.096716 0.847694 Se\n0.545132 0.596716 0.152306 Se\n0.545132 0.096716 0.347694 Se\n0.954868 0.596716 0.652306 Se\n0.045132 0.903284 0.152306 Se\n0.454868 0.403284 0.847694 Se\n0.777094 0.964384 0.351426 O\n0.722906 0.464384 0.648574 O\n0.277094 0.035616 0.148574 O\n0.222906 0.535616 0.851426 O\n0.222906 0.035616 0.648574 O\n0.277094 0.535616 0.351426 O\n0.722906 0.964384 0.851426 O\n0.777094 0.464384 0.148574 O\n0.822001 0.912038 0.646176 O\n0.677999 0.412038 0.353824 O\n0.322001 0.087962 0.853824 O\n0.177999 0.587962 0.146176 O\n0.177999 0.087962 0.353824 O\n0.322001 0.587962 0.646176 O\n0.677999 0.912038 0.146176 O\n0.822001 0.412038 0.853824 O\n0.592538 0.895656 0.678640 O\n0.907462 0.395656 0.321360 O\n0.092538 0.104344 0.821360 O\n0.407462 0.604344 0.178640 O\n0.407462 0.104344 0.321360 O\n0.092538 0.604344 0.678640 O\n0.907462 0.895656 0.178640 O\n0.592538 0.395656 0.821360 O\n0.453145 0.888661 0.512908 O\n0.046855 0.388661 0.487092 O\n0.953145 0.111339 0.987092 O\n0.546855 0.611339 0.012908 O\n0.546855 0.111339 0.487092 O\n0.953145 0.611339 0.512908 O\n0.046855 0.888661 0.012908 O\n0.453145 0.388661 0.987092 O\n0.892328 0.045783 0.506570 O\n0.607672 0.545783 0.493430 O\n0.392328 0.954217 0.993430 O\n0.107672 0.454217 0.006570 O\n0.107672 0.954217 0.493430 O\n0.392328 0.454217 0.506570 O\n0.607672 0.045783 0.006570 O\n0.892328 0.545783 0.993430 O\n0.905955 0.717388 0.685317 O\n0.594045 0.217388 0.314683 O\n0.405955 0.282612 0.814683 O\n0.094045 0.782612 0.185317 O\n0.094045 0.282612 0.314683 O\n0.405955 0.782612 0.685317 O\n0.594045 0.717388 0.185317 O\n0.905955 0.217388 0.814683 O\n0.835141 0.170324 0.350151 O\n0.664859 0.670324 0.649849 O\n0.335141 0.829676 0.149849 O\n0.164859 0.329676 0.850151 O\n0.164859 0.829676 0.649849 O\n0.335141 0.329676 0.350151 O\n0.664859 0.170324 0.850151 O\n0.835141 0.670324 0.149849 O\n0.888257 0.821467 0.888467 O\n0.611743 0.321467 0.111533 O\n0.388257 0.178533 0.611533 O\n0.111743 0.678533 0.388467 O\n0.111743 0.178533 0.111533 O\n0.388257 0.678533 0.888467 O\n0.611743 0.821467 0.388467 O\n0.888257 0.321467 0.611533 O\n0.591732 0.764903 0.877727 O\n0.908268 0.264903 0.122273 O\n0.091732 0.235097 0.622273 O\n0.408268 0.735097 0.377727 O\n0.408268 0.235097 0.122273 O\n0.091732 0.735097 0.877727 O\n0.908268 0.764903 0.377727 O\n0.591732 0.264903 0.622273 O\n0.774017 0.117828 0.659416 O\n0.725983 0.617828 0.340584 O\n0.274017 0.882172 0.840584 O\n0.225983 0.382172 0.159416 O\n0.225983 0.882172 0.340584 O\n0.274017 0.382172 0.659416 O\n0.725983 0.117828 0.159416 O\n0.774017 0.617828 0.840584 O\n",
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"density": 4.656407275950178,
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"volume": 2019.49552970709,
"volume_molar": 10.134738620072381,
"formula_full": "Th8 Se32 O80",
"formula_reduced": "Th(Se2O5)2",
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"energy": -789.90843106,
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"updated_at": "2021-11-28T01:36:21.601000Z",
"spacegroup": 61
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{
"id": "mp-727242",
"created_at": "2022-09-04T14:43:35.236483Z",
"structure_string": "Na4 C4 O12\n1.0\n9.456586 0.000000 0.000000\n0.000000 3.663790 0.000000\n0.000000 3.041250 7.786506\nNa C O\n4 4 12\ndirect\n0.503489 0.572160 0.213634 Na\n0.003489 0.427840 0.286366 Na\n0.496511 0.427840 0.786366 Na\n0.996511 0.572160 0.713634 Na\n0.735131 0.783470 0.427863 C\n0.235131 0.216530 0.072137 C\n0.264869 0.216530 0.572137 C\n0.764869 0.783470 0.927863 C\n0.869596 0.811617 0.427611 O\n0.369596 0.188383 0.072389 O\n0.130404 0.188383 0.572389 O\n0.630404 0.811617 0.927611 O\n0.657117 0.996705 0.301933 O\n0.157117 0.003295 0.198067 O\n0.342883 0.003295 0.698067 O\n0.842883 0.996705 0.801933 O\n0.667324 0.531440 0.552802 O\n0.167324 0.468560 0.947198 O\n0.332676 0.468560 0.447198 O\n0.832676 0.531440 0.052802 O\n",
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"formula_full": "Na4 C4 O12",
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{
"id": "mp-1207604",
"created_at": "2022-09-04T14:43:35.508517Z",
"structure_string": "Yb8 Pt2\n1.0\n-5.803712 -5.803712 0.000000\n-5.803712 0.000000 -5.803712\n0.000000 -5.803712 -5.803712\nYb Pt\n8 2\ndirect\n0.618058 0.618058 0.618058 Yb\n0.145825 0.618058 0.618058 Yb\n0.618058 0.145825 0.618058 Yb\n0.604175 0.131942 0.131942 Yb\n0.131942 0.131942 0.131942 Yb\n0.618058 0.618058 0.145825 Yb\n0.131942 0.604175 0.131942 Yb\n0.131942 0.131942 0.604175 Yb\n0.000000 0.000000 0.000000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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{
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"structure_string": "Li4 Ni8 O4 F12\n1.0\n0.000000 -4.231169 -4.231217\n0.000001 4.305662 -4.305701\n8.607900 0.000001 -0.000002\nLi Ni O F\n4 8 4 12\ndirect\n0.750000 0.027280 0.106271 Li\n0.750000 0.527280 0.393729 Li\n0.250000 0.472720 0.606271 Li\n0.250000 0.972720 0.893729 Li\n0.500000 0.499999 0.000001 Ni\n0.999999 0.500000 0.999999 Ni\n0.250001 0.246011 0.261758 Ni\n0.250001 0.746011 0.238240 Ni\n0.999999 0.000001 0.500001 Ni\n0.499999 0.999999 0.500000 Ni\n0.749999 0.753989 0.738242 Ni\n0.750000 0.253989 0.761759 Ni\n0.749997 0.292024 0.985694 O\n0.749997 0.792024 0.514306 O\n0.250003 0.207976 0.485693 O\n0.250003 0.707976 0.014306 O\n0.750004 0.750116 0.980088 F\n0.011667 0.995049 0.248785 F\n0.488330 0.995048 0.248786 F\n0.488330 0.495048 0.251214 F\n0.011667 0.495049 0.251215 F\n0.750003 0.250116 0.519911 F\n0.249997 0.749884 0.480088 F\n0.511671 0.504952 0.748786 F\n0.988333 0.504951 0.748785 F\n0.511670 0.004952 0.751214 F\n0.988333 0.004951 0.751215 F\n0.249997 0.249884 0.019912 F\n",
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{
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"created_at": "2022-09-04T14:43:35.667840Z",
"structure_string": "Ca4 B48 H48 O32\n1.0\n11.120111 0.000000 0.000000\n0.000000 11.470223 0.000000\n0.000000 0.000000 11.497322\nCa B H O\n4 48 48 32\ndirect\n0.996396 0.005821 0.075471 Ca\n0.503604 0.994179 0.575471 Ca\n0.003604 0.505821 0.424529 Ca\n0.496396 0.494179 0.924529 Ca\n0.891292 0.271777 0.117400 B\n0.608708 0.728223 0.617400 B\n0.108708 0.771777 0.382600 B\n0.391292 0.228223 0.882600 B\n0.800083 0.349879 0.019324 B\n0.699917 0.650121 0.519324 B\n0.199917 0.849879 0.480676 B\n0.300083 0.150121 0.980676 B\n0.719251 0.633017 0.675004 B\n0.780749 0.366983 0.175004 B\n0.280749 0.133017 0.824996 B\n0.219251 0.866983 0.324996 B\n0.075260 0.864486 0.261834 B\n0.424740 0.135514 0.761834 B\n0.924740 0.364486 0.238166 B\n0.575260 0.635514 0.738166 B\n0.532219 0.156515 0.874524 B\n0.967781 0.843485 0.374524 B\n0.467781 0.656515 0.625476 B\n0.032219 0.343485 0.125476 B\n0.955165 0.336864 0.989859 B\n0.544835 0.663136 0.489859 B\n0.044835 0.836864 0.510141 B\n0.455165 0.163136 0.010141 B\n0.119269 0.974294 0.532457 B\n0.380731 0.025706 0.032457 B\n0.880731 0.474294 0.967543 B\n0.619269 0.525706 0.467543 B\n0.271626 0.011021 0.920950 B\n0.228374 0.988979 0.420950 B\n0.728374 0.511021 0.579050 B\n0.771626 0.488979 0.079050 B\n0.147926 0.000986 0.284875 B\n0.352074 0.999014 0.784875 B\n0.852074 0.500986 0.215125 B\n0.647926 0.499014 0.715125 B\n0.993201 0.985034 0.316501 B\n0.506799 0.014966 0.816501 B\n0.006799 0.485034 0.183499 B\n0.493201 0.514966 0.683499 B\n0.525565 0.031680 0.968262 B\n0.974435 0.968320 0.468262 B\n0.474435 0.531680 0.531738 B\n0.025565 0.468320 0.031738 B\n0.085993 0.066832 0.412953 B\n0.414007 0.933168 0.912953 B\n0.914007 0.566832 0.087047 B\n0.585993 0.433168 0.587047 B\n0.874807 0.167486 0.128457 H\n0.625193 0.832514 0.628457 H\n0.125193 0.667486 0.371543 H\n0.374807 0.332514 0.871543 H\n0.722865 0.305749 0.962698 H\n0.777135 0.694251 0.462698 H\n0.277135 0.805749 0.537302 H\n0.222865 0.194251 0.037302 H\n0.810277 0.663498 0.721212 H\n0.689723 0.336502 0.221212 H\n0.189723 0.163498 0.778788 H\n0.310277 0.836502 0.278788 H\n0.060110 0.825505 0.164842 H\n0.439890 0.174495 0.664842 H\n0.939890 0.325505 0.335158 H\n0.560110 0.674495 0.835158 H\n0.622169 0.209458 0.855513 H\n0.877831 0.790542 0.355513 H\n0.377831 0.709458 0.644487 H\n0.122169 0.290542 0.144487 H\n0.989374 0.277582 0.910273 H\n0.510626 0.722418 0.410273 H\n0.010626 0.777582 0.589727 H\n0.489374 0.222418 0.089727 H\n0.133867 0.016227 0.626614 H\n0.366133 0.983773 0.126614 H\n0.866133 0.516227 0.873386 H\n0.633867 0.483773 0.373386 H\n0.102528 0.996826 0.867548 H\n0.397472 0.003174 0.367548 H\n0.897472 0.496826 0.632452 H\n0.602528 0.503174 0.132452 H\n0.181709 0.061874 0.205180 H\n0.318291 0.938126 0.705180 H\n0.818291 0.561874 0.294820 H\n0.681709 0.438126 0.794820 H\n0.916428 0.034380 0.259950 H\n0.583572 0.965620 0.759950 H\n0.083572 0.534380 0.240050 H\n0.416428 0.465620 0.740050 H\n0.612749 0.995725 0.016418 H\n0.887251 0.004275 0.516418 H\n0.387251 0.495725 0.483582 H\n0.112749 0.504275 0.983582 H\n0.075326 0.170534 0.420770 H\n0.424674 0.829466 0.920770 H\n0.924674 0.670534 0.079230 H\n0.575326 0.329466 0.579230 H\n0.050733 0.758982 0.882754 O\n0.449267 0.241018 0.382754 O\n0.949267 0.258982 0.617246 O\n0.550733 0.741018 0.117246 O\n0.840976 0.005412 0.913371 O\n0.659024 0.994588 0.413371 O\n0.159024 0.505412 0.586629 O\n0.340976 0.494588 0.086629 O\n0.947300 0.958714 0.755181 O\n0.552700 0.041286 0.255181 O\n0.052700 0.458714 0.744819 O\n0.447300 0.541286 0.244819 O\n0.843329 0.978042 0.800300 O\n0.656671 0.021958 0.300300 O\n0.156671 0.478042 0.699700 O\n0.343329 0.521958 0.199700 O\n0.753802 0.820274 0.078981 O\n0.746198 0.179726 0.578981 O\n0.246198 0.320274 0.421019 O\n0.253802 0.679726 0.921019 O\n0.145857 0.974089 0.938450 O\n0.354143 0.025911 0.438450 O\n0.854143 0.474089 0.561550 O\n0.645857 0.525911 0.061550 O\n0.696182 0.776034 0.998678 O\n0.803818 0.223966 0.498678 O\n0.303818 0.276034 0.501322 O\n0.196182 0.723966 0.001322 O\n0.609177 0.782185 0.197123 O\n0.890823 0.217815 0.697123 O\n0.390823 0.282185 0.302877 O\n0.109177 0.717815 0.802877 O\n",
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