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{
"id": "mp-1203990",
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"structure_string": "Cr2 H40 N4 O12 F10\n1.0\n3.513097 -6.084862 0.000000\n3.513097 6.084862 0.000000\n0.000000 0.000000 13.497569\nCr H N O F\n2 40 4 12 10\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.666667 0.333333 0.903104 H\n0.333333 0.666667 0.596896 H\n0.333333 0.666667 0.096896 H\n0.666667 0.333333 0.403104 H\n0.518163 0.312871 0.798266 H\n0.312871 0.518163 0.701734 H\n0.481837 0.687129 0.201734 H\n0.687129 0.481837 0.298266 H\n0.687129 0.205293 0.798266 H\n0.205293 0.687129 0.701734 H\n0.312871 0.794707 0.201734 H\n0.794707 0.312871 0.298266 H\n0.794707 0.481837 0.798266 H\n0.481837 0.794707 0.701734 H\n0.205293 0.518163 0.201734 H\n0.518163 0.205293 0.298266 H\n0.768257 0.582108 0.559964 H\n0.582108 0.768257 0.940036 H\n0.231743 0.417892 0.440036 H\n0.417892 0.231743 0.059964 H\n0.900279 0.738755 0.654185 H\n0.738755 0.900279 0.845815 H\n0.099721 0.261245 0.345815 H\n0.261245 0.099721 0.154185 H\n0.813851 0.231743 0.559964 H\n0.231743 0.813851 0.940036 H\n0.186149 0.768257 0.440036 H\n0.768257 0.186149 0.059964 H\n0.838476 0.099721 0.654185 H\n0.099721 0.838476 0.845815 H\n0.161524 0.900279 0.345815 H\n0.900279 0.161524 0.154185 H\n0.261245 0.161524 0.654185 H\n0.161524 0.261245 0.845815 H\n0.738755 0.838476 0.345815 H\n0.838476 0.738755 0.154185 H\n0.417892 0.186149 0.559964 H\n0.186149 0.417892 0.940036 H\n0.582108 0.813851 0.440036 H\n0.813851 0.582108 0.059964 H\n0.666667 0.333333 0.825641 N\n0.333333 0.666667 0.674359 N\n0.333333 0.666667 0.174359 N\n0.666667 0.333333 0.325641 N\n0.828303 0.734606 0.587708 O\n0.734606 0.828303 0.912292 O\n0.171697 0.265394 0.412292 O\n0.265394 0.171697 0.087708 O\n0.906303 0.171697 0.587708 O\n0.171697 0.906303 0.912292 O\n0.093697 0.828303 0.412292 O\n0.828303 0.093697 0.087708 O\n0.265394 0.093697 0.587708 O\n0.093697 0.265394 0.912292 O\n0.734606 0.906303 0.412292 O\n0.906303 0.734606 0.087708 O\n0.666667 0.333333 0.527388 F\n0.333333 0.666667 0.972612 F\n0.333333 0.666667 0.472612 F\n0.666667 0.333333 0.027388 F\n0.000000 0.720927 0.750000 F\n0.720927 0.000000 0.750000 F\n0.000000 0.279073 0.250000 F\n0.279073 0.000000 0.250000 F\n0.279073 0.279073 0.750000 F\n0.720927 0.720927 0.250000 F\n",
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"formula_full": "Cr2 H40 N4 O12 F10",
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"energy": -363.29832991,
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"updated_at": "2021-11-28T01:35:50.126000Z",
"spacegroup": 165
},
{
"id": "mp-1190456",
"created_at": "2022-09-04T14:41:59.850452Z",
"structure_string": "Mn2 B4 H16\n1.0\n5.599874 0.000000 0.000000\n0.000000 5.599874 0.000000\n0.000000 0.000000 5.952875\nMn B H\n2 4 16\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.251592 0.248408 0.250000 B\n0.248408 0.748408 0.750000 B\n0.751592 0.251592 0.750000 B\n0.748408 0.751592 0.250000 B\n0.465703 0.280920 0.286166 H\n0.034297 0.780920 0.786166 H\n0.719080 0.465703 0.713834 H\n0.780920 0.965703 0.213834 H\n0.534297 0.719080 0.286166 H\n0.965703 0.219080 0.786166 H\n0.280920 0.534297 0.713834 H\n0.219080 0.034297 0.213834 H\n0.675075 0.139716 0.586787 H\n0.824925 0.639716 0.086787 H\n0.860284 0.675075 0.413213 H\n0.639716 0.175075 0.913213 H\n0.324925 0.860284 0.586787 H\n0.175075 0.360284 0.086787 H\n0.139716 0.324925 0.413213 H\n0.360284 0.824925 0.913213 H\n",
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},
{
"id": "mp-765538",
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"structure_string": "Li6 Co4 Ni2 O12\n1.0\n0.000379 -1.488177 2.439090\n-6.750340 -8.001557 -4.904127\n5.882067 -2.772481 -0.025269\nLi Co Ni O\n6 4 2 12\ndirect\n0.333042 0.416234 0.332013 Li\n0.333195 0.917131 0.333630 Li\n0.000520 0.248422 0.995291 Li\n0.002363 0.742561 0.994846 Li\n0.660614 0.092167 0.673351 Li\n0.664491 0.577449 0.667485 Li\n0.002462 0.998643 0.996274 Co\n0.662636 0.332435 0.668354 Co\n0.000553 0.498515 0.995562 Co\n0.664905 0.832846 0.668414 Co\n0.333658 0.664451 0.329894 Ni\n0.331523 0.165207 0.332717 Ni\n0.504238 0.110223 0.996315 O\n0.501338 0.612983 0.995893 O\n0.160634 0.219013 0.667638 O\n0.163170 0.723738 0.669455 O\n0.812507 0.286621 0.356555 O\n0.815377 0.791752 0.365629 O\n0.851723 0.042448 0.307137 O\n0.844640 0.542281 0.308958 O\n0.157136 0.448111 0.680908 O\n0.159544 0.945666 0.680726 O\n0.506532 0.383273 0.982001 O\n0.510645 0.882222 0.978504 O\n",
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"energy": -150.73791708,
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"spacegroup": 12
},
{
"id": "mp-1238482",
"created_at": "2022-09-04T14:45:58.144716Z",
"structure_string": "Mn2 Al4 P4 H40 O32\n1.0\n-7.016983 0.000000 0.000000\n3.484070 9.750789 0.000000\n-0.098107 -3.449644 -10.165614\nMn Al P H O\n2 4 4 40 32\ndirect\n0.855035 0.228338 0.490557 Mn\n0.144965 0.771662 0.509443 Mn\n0.989682 0.248089 0.997415 Al\n0.010318 0.751911 0.002585 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.847728 0.410718 0.824162 P\n0.152272 0.589282 0.175838 P\n0.904164 0.041711 0.170823 P\n0.095836 0.958289 0.829177 P\n0.457806 0.166454 0.526889 H\n0.542194 0.833546 0.473111 H\n0.729465 0.950079 0.831095 H\n0.270535 0.049921 0.168905 H\n0.691423 0.689099 0.743837 H\n0.308577 0.310901 0.256163 H\n0.279998 0.342750 0.605141 H\n0.720002 0.657250 0.394859 H\n0.457090 0.583002 0.808350 H\n0.542910 0.416998 0.191650 H\n0.826720 0.452498 0.390037 H\n0.173280 0.547502 0.609963 H\n0.228464 0.090308 0.625828 H\n0.771536 0.909692 0.374172 H\n0.640459 0.222284 0.951419 H\n0.359541 0.777716 0.048581 H\n0.943832 0.035841 0.619857 H\n0.056168 0.964159 0.380143 H\n0.322113 0.238549 0.968139 H\n0.677887 0.761451 0.031861 H\n0.907373 0.347406 0.280494 H\n0.092627 0.652594 0.719506 H\n0.496431 0.145742 0.247937 H\n0.503569 0.854258 0.752063 H\n0.237959 0.537967 0.860308 H\n0.762041 0.462033 0.139692 H\n0.664928 0.461698 0.601205 H\n0.335072 0.538302 0.398795 H\n0.722881 0.625463 0.530210 H\n0.277119 0.374537 0.469790 H\n0.352861 0.215621 0.685057 H\n0.647139 0.784379 0.314943 H\n0.441866 0.293432 0.714810 H\n0.558134 0.706568 0.285190 H\n0.668702 0.611753 0.695378 H\n0.331298 0.388247 0.304622 H\n0.408812 0.032575 0.403827 H\n0.591188 0.967425 0.596173 H\n0.894204 0.168653 0.715182 H\n0.105796 0.831347 0.284818 H\n0.907096 0.079784 0.323023 O\n0.092904 0.920216 0.676977 O\n0.513618 0.130043 0.445228 O\n0.486382 0.869957 0.554772 O\n0.832879 0.354187 0.359211 O\n0.167121 0.645813 0.640789 O\n0.970390 0.060154 0.872989 O\n0.029610 0.939846 0.127011 O\n0.282211 0.324689 0.994237 O\n0.717789 0.675311 0.005763 O\n0.943167 0.303186 0.847668 O\n0.056833 0.696814 0.152332 O\n0.363234 0.511170 0.842793 O\n0.636766 0.488830 0.157207 O\n0.314504 0.038333 0.900527 O\n0.685496 0.961667 0.099473 O\n0.698633 0.173254 0.996514 O\n0.301367 0.826746 0.003486 O\n0.992409 0.815251 0.858565 O\n0.007591 0.184749 0.141435 O\n0.651914 0.397001 0.894791 O\n0.348086 0.602999 0.105209 O\n0.857262 0.094727 0.622918 O\n0.142738 0.905273 0.377082 O\n0.800441 0.367466 0.673188 O\n0.199559 0.632534 0.326812 O\n0.584807 0.889159 0.836731 O\n0.415193 0.110841 0.163269 O\n0.008047 0.566985 0.879214 O\n0.991953 0.433015 0.120786 O\n0.800908 0.636436 0.455482 O\n0.199092 0.363564 0.544518 O\n",
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"formula_full": "Mn2 Al4 P4 H40 O32",
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{
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"structure_string": "Cr2 H24 N6 O6 F12\n1.0\n6.663184 0.034002 0.754428\n2.393556 6.629929 0.465543\n0.040379 0.074288 9.622947\nCr H N O F\n2 24 6 6 12\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.300695 0.894645 0.640300 H\n0.699305 0.105355 0.359700 H\n0.264034 0.147270 0.630192 H\n0.735966 0.852730 0.369808 H\n0.048639 0.070796 0.647458 H\n0.951361 0.929204 0.352542 H\n0.328655 0.915859 0.424212 H\n0.671345 0.084141 0.575788 H\n0.914001 0.713920 0.795213 H\n0.085999 0.286080 0.204787 H\n0.769332 0.624979 0.698349 H\n0.230668 0.375021 0.301651 H\n0.021082 0.621881 0.631963 H\n0.978918 0.378119 0.368037 H\n0.949514 0.392666 0.873449 H\n0.050486 0.607334 0.126551 H\n0.610403 0.220008 0.863775 H\n0.389597 0.779992 0.136225 H\n0.345807 0.249090 0.872741 H\n0.654193 0.750910 0.127259 H\n0.419180 0.457153 0.862649 H\n0.580820 0.542847 0.137351 H\n0.553689 0.190750 0.080310 H\n0.446311 0.809250 0.919690 H\n0.204774 0.038301 0.603635 N\n0.795226 0.961699 0.396365 N\n0.921749 0.607963 0.723904 N\n0.078251 0.392037 0.276096 N\n0.453813 0.310508 0.901780 N\n0.546187 0.689492 0.098220 N\n0.207740 0.043433 0.455815 O\n0.792260 0.956567 0.544185 O\n0.023677 0.410309 0.778155 O\n0.976323 0.589691 0.221845 O\n0.434772 0.316661 0.049913 O\n0.565228 0.683339 0.950087 O\n0.808110 0.391635 0.496069 F\n0.191890 0.608365 0.503931 F\n0.519236 0.733921 0.381002 F\n0.480764 0.266079 0.618998 F\n0.515944 0.346193 0.334898 F\n0.484056 0.653807 0.665102 F\n0.852031 0.045253 0.830717 F\n0.147969 0.954747 0.169283 F\n0.089099 0.708987 0.979734 F\n0.910901 0.291013 0.020266 F\n0.736583 0.996002 0.112152 F\n0.263417 0.003998 0.887848 F\n",
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{
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"structure_string": "Tm2 H6 O6\n1.0\n3.150456 -5.456749 0.000000\n3.150456 5.456749 0.000000\n0.000000 0.000000 3.453081\nTm H O\n2 6 6\ndirect\n0.333333 0.666667 0.250000 Tm\n0.666667 0.333333 0.750000 Tm\n0.857965 0.720994 0.250000 H\n0.863029 0.142035 0.250000 H\n0.279006 0.136971 0.250000 H\n0.142035 0.279006 0.750000 H\n0.136971 0.857965 0.750000 H\n0.720994 0.863029 0.750000 H\n0.913477 0.602044 0.250000 O\n0.688567 0.086523 0.250000 O\n0.397956 0.311433 0.250000 O\n0.086523 0.397956 0.750000 O\n0.311433 0.913477 0.750000 O\n0.602044 0.688567 0.750000 O\n",
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{
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"structure_string": "Li7 Co5 O12\n1.0\n4.925365 0.030823 -0.632414\n-0.695648 6.369723 0.776116\n0.000838 -0.003544 6.482383\nLi Co O\n7 5 12\ndirect\n0.494683 0.167118 0.830981 Li\n0.255862 0.411490 0.074781 Li\n0.750887 0.925756 0.588519 Li\n0.238403 0.750918 0.747939 Li\n0.257413 0.084790 0.425395 Li\n0.760631 0.251871 0.250434 Li\n0.737347 0.575400 0.912743 Li\n0.000534 0.668795 0.332203 Co\n0.995691 0.003325 0.997432 Co\n0.001695 0.333071 0.669154 Co\n0.500657 0.836697 0.163463 Co\n0.504559 0.484030 0.512985 Co\n0.368757 0.780113 0.431067 O\n0.635973 0.569926 0.215397 O\n0.894766 0.271486 0.949408 O\n0.108128 0.051479 0.723842 O\n0.357332 0.094827 0.120118 O\n0.356280 0.456968 0.780204 O\n0.646158 0.879611 0.904396 O\n0.638139 0.222339 0.541572 O\n0.881093 0.616272 0.608337 O\n0.864086 0.943044 0.272178 O\n0.118495 0.390235 0.388992 O\n0.132431 0.730437 0.058457 O\n",
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