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{
"id": "mp-1196335",
"created_at": "2022-09-04T14:47:22.731252Z",
"structure_string": "Pr4 H16 Cl12 O44\n1.0\n5.802849 0.000000 0.000000\n0.000000 12.804762 0.000000\n0.000000 0.000000 13.727223\nPr H Cl O\n4 16 12 44\ndirect\n0.747856 0.996990 0.258471 Pr\n0.752144 0.003010 0.758471 Pr\n0.247856 0.503010 0.741529 Pr\n0.252144 0.496990 0.241529 Pr\n0.942511 0.125673 0.435008 H\n0.557489 0.874327 0.935008 H\n0.442511 0.374327 0.564992 H\n0.057489 0.625673 0.064992 H\n0.706281 0.181751 0.415077 H\n0.793719 0.818249 0.915077 H\n0.206281 0.318249 0.584923 H\n0.293719 0.681751 0.084923 H\n0.830293 0.068802 0.039047 H\n0.669707 0.931198 0.539047 H\n0.330293 0.431198 0.960953 H\n0.169707 0.568802 0.460953 H\n0.592450 0.121997 0.064150 H\n0.907550 0.878003 0.564150 H\n0.092450 0.378003 0.935850 H\n0.407550 0.621997 0.435850 H\n0.251100 0.923710 0.097829 Cl\n0.248900 0.076290 0.597829 Cl\n0.751100 0.576290 0.902171 Cl\n0.748900 0.423710 0.402171 Cl\n0.241225 0.124314 0.889542 Cl\n0.258775 0.875686 0.389542 Cl\n0.741225 0.375686 0.110458 Cl\n0.758775 0.624314 0.610458 Cl\n0.229976 0.194157 0.264742 Cl\n0.270024 0.805843 0.764742 Cl\n0.729976 0.305843 0.735258 Cl\n0.770024 0.694157 0.235258 Cl\n0.297203 0.839063 0.025494 O\n0.202797 0.160937 0.525494 O\n0.797203 0.660937 0.974506 O\n0.702797 0.339063 0.474506 O\n0.417442 0.905913 0.181605 O\n0.082558 0.094087 0.681605 O\n0.917442 0.594087 0.818395 O\n0.582558 0.405913 0.318395 O\n0.014886 0.902284 0.139903 O\n0.485114 0.097716 0.639903 O\n0.514886 0.597716 0.860097 O\n0.985114 0.402284 0.360097 O\n0.285160 0.168913 0.986456 O\n0.214840 0.831087 0.486456 O\n0.785160 0.331087 0.013544 O\n0.714840 0.668913 0.513544 O\n0.069718 0.955755 0.369842 O\n0.430282 0.044245 0.869842 O\n0.569718 0.544245 0.630158 O\n0.930282 0.455755 0.130158 O\n0.478539 0.942061 0.398045 O\n0.021461 0.057939 0.898045 O\n0.978539 0.557939 0.601955 O\n0.521461 0.442061 0.101955 O\n0.060887 0.125026 0.212318 O\n0.439113 0.874974 0.712318 O\n0.560887 0.374974 0.787682 O\n0.939113 0.625026 0.287682 O\n0.462931 0.143678 0.252616 O\n0.037069 0.856322 0.752616 O\n0.962931 0.356322 0.747384 O\n0.537069 0.643678 0.247384 O\n0.238207 0.293003 0.207240 O\n0.261793 0.706997 0.707240 O\n0.738207 0.206997 0.792760 O\n0.761793 0.793003 0.292760 O\n0.796991 0.120028 0.399048 O\n0.703009 0.879972 0.899048 O\n0.296991 0.379972 0.600952 O\n0.203009 0.620028 0.100952 O\n0.703411 0.069338 0.086313 O\n0.796589 0.930662 0.586313 O\n0.203411 0.430662 0.913687 O\n0.296589 0.569338 0.413687 O\n",
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],
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"formula_full": "Pr4 H16 Cl12 O44",
"formula_reduced": "PrH4Cl3O11",
"formula_anonymous": "AB3C4D11",
"energy": -401.94537174,
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"spacegroup": 19
},
{
"id": "mp-972641",
"created_at": "2022-09-04T14:47:22.734545Z",
"structure_string": "Sm1 Ho1 Ir2\n1.0\n0.000000 3.461036 3.461036\n3.461036 0.000000 3.461036\n3.461036 3.461036 0.000000\nSm Ho Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Ho\n0.750000 0.750000 0.750000 Ir\n0.250000 0.250000 0.250000 Ir\n",
"nsites": 4,
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"elements": [
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"volume": 82.91790974944884,
"volume_molar": 12.483583100903932,
"formula_full": "Sm1 Ho1 Ir2",
"formula_reduced": "SmHoIr2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "mp-1222916",
"created_at": "2022-09-04T14:47:23.117790Z",
"structure_string": "La1 Cu2 Ni3\n1.0\n2.543928 -4.406213 0.000000\n2.543928 4.406213 0.000000\n0.000000 0.000000 3.959735\nLa Cu Ni\n1 2 3\ndirect\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.000000 Cu\n0.333333 0.666667 0.000000 Cu\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.06759037087627352,
"volume": 88.77004109036781,
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"formula_full": "La1 Cu2 Ni3",
"formula_reduced": "LaCu2Ni3",
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"spacegroup": 191
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{
"id": "mp-24009",
"created_at": "2022-09-04T14:47:22.359354Z",
"structure_string": "K2 Cr6 H12 S4 O28\n1.0\n6.352914 0.024232 3.462430\n-4.251321 6.006517 7.234132\n-2.033172 -5.982862 3.772624\nK Cr H S O\n2 6 12 4 28\ndirect\n0.999903 0.000095 0.000025 K\n0.500062 0.499925 0.499993 K\n0.499807 0.999826 0.999978 Cr\n0.000196 0.500146 0.500032 Cr\n0.749973 0.749986 0.250005 Cr\n0.250006 0.249999 0.249990 Cr\n0.750035 0.750015 0.749989 Cr\n0.250020 0.249998 0.750002 Cr\n0.181036 0.488353 0.795778 H\n0.680768 0.988398 0.295859 H\n0.181034 0.488372 0.204263 H\n0.680987 0.988404 0.704352 H\n0.976730 0.692654 0.000023 H\n0.476817 0.192424 0.499997 H\n0.023195 0.307577 0.999997 H\n0.523285 0.807342 0.499990 H\n0.819221 0.511584 0.204137 H\n0.318950 0.011652 0.704228 H\n0.818990 0.511613 0.795647 H\n0.318946 0.011629 0.295747 H\n0.391416 0.695614 0.999958 S\n0.891398 0.195732 0.500041 S\n0.608611 0.304277 0.999959 S\n0.108581 0.804384 0.500020 S\n0.775923 0.387955 0.999949 O\n0.275914 0.888019 0.499999 O\n0.224074 0.611986 0.999977 O\n0.724080 0.112059 0.500055 O\n0.496576 0.331577 0.833509 O\n0.996533 0.831505 0.333531 O\n0.496572 0.331540 0.166427 O\n0.996563 0.831562 0.666529 O\n0.662889 0.164988 0.999936 O\n0.163165 0.665133 0.500056 O\n0.336831 0.834861 0.999947 O\n0.837086 0.335014 0.500068 O\n0.503420 0.668472 0.166471 O\n0.003437 0.168447 0.666488 O\n0.503483 0.668467 0.833470 O\n0.003432 0.168475 0.333573 O\n0.834176 0.571035 0.692111 O\n0.334034 0.070922 0.192070 O\n0.833237 0.570614 0.308224 O\n0.334060 0.071018 0.807832 O\n0.141303 0.262564 0.000007 O\n0.642006 0.763107 0.499953 O\n0.858009 0.736892 0.000061 O\n0.358704 0.237432 0.499970 O\n0.165972 0.429052 0.307912 O\n0.665837 0.928981 0.807885 O\n0.165960 0.428967 0.692187 O\n0.666758 0.929357 0.191792 O\n",
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"formula_full": "K2 Cr6 H12 S4 O28",
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"spacegroup": 166
},
{
"id": "mp-530601",
"created_at": "2022-09-04T14:47:22.362558Z",
"structure_string": "Ti5 Fe25 O40\n1.0\n5.248473 -0.012358 3.011375\n1.737737 4.924017 3.011545\n0.014493 0.011269 30.088704\nTi Fe O\n5 25 40\ndirect\n0.999776 0.500321 0.300022 Ti\n0.499999 0.000041 0.099993 Ti\n0.000058 0.500016 0.499974 Ti\n0.999946 0.499989 0.700025 Ti\n0.000176 0.499674 0.899986 Ti\n0.122165 0.123243 0.025547 Fe\n0.491713 0.508538 0.999985 Fe\n0.122018 0.123565 0.225458 Fe\n0.499972 0.500001 0.100002 Fe\n0.117276 0.127222 0.425564 Fe\n0.508276 0.491472 0.200016 Fe\n0.000007 0.500007 0.100003 Fe\n0.500452 0.499348 0.300071 Fe\n0.499805 0.500379 0.399951 Fe\n0.877855 0.876765 0.174455 Fe\n0.500554 0.001137 0.299676 Fe\n0.117316 0.127263 0.625575 Fe\n0.500065 0.499981 0.499990 Fe\n0.882998 0.872667 0.374389 Fe\n0.500027 0.999959 0.500003 Fe\n0.500022 0.499989 0.600008 Fe\n0.116985 0.127289 0.825620 Fe\n0.499945 0.500059 0.700003 Fe\n0.499990 0.000047 0.699994 Fe\n0.882741 0.872771 0.574417 Fe\n0.500210 0.499604 0.800039 Fe\n0.499558 0.500633 0.899933 Fe\n0.882730 0.872769 0.774425 Fe\n0.499452 0.998809 0.900325 Fe\n0.877968 0.876427 0.974546 Fe\n0.266539 0.239333 0.052829 O\n0.265123 0.239570 0.146024 O\n0.256305 0.730300 0.051738 O\n0.726400 0.241743 0.052986 O\n0.239414 0.266513 0.252771 O\n0.273626 0.758231 0.147022 O\n0.743666 0.269730 0.148255 O\n0.734828 0.760429 0.053981 O\n0.241556 0.726151 0.253087 O\n0.240547 0.263971 0.346032 O\n0.730726 0.256878 0.251589 O\n0.733421 0.760673 0.147179 O\n0.274884 0.742118 0.348219 O\n0.239512 0.265157 0.452989 O\n0.760429 0.269377 0.347080 O\n0.761604 0.733935 0.253931 O\n0.239538 0.265060 0.546050 O\n0.239587 0.730419 0.452984 O\n0.725303 0.258265 0.451636 O\n0.760812 0.734890 0.346913 O\n0.274613 0.741863 0.548330 O\n0.239528 0.265087 0.653018 O\n0.760377 0.269682 0.547006 O\n0.760525 0.734980 0.453914 O\n0.239626 0.730337 0.652986 O\n0.239466 0.265044 0.746089 O\n0.760521 0.734912 0.546981 O\n0.725436 0.258110 0.651676 O\n0.239180 0.265104 0.853094 O\n0.274700 0.741763 0.748359 O\n0.760432 0.269579 0.747005 O\n0.238363 0.266056 0.946079 O\n0.760500 0.734973 0.653940 O\n0.239580 0.730565 0.852930 O\n0.725082 0.257837 0.851791 O\n0.760478 0.734871 0.747002 O\n0.269254 0.743162 0.948403 O\n0.758420 0.273841 0.946922 O\n0.759477 0.736018 0.853958 O\n0.760570 0.733488 0.947228 O\n",
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{
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"structure_string": "K20 As12 O40\n1.0\n8.136893 0.000000 0.000000\n0.000000 8.142106 0.000000\n0.000000 0.000000 19.657709\nK As O\n20 12 40\ndirect\n0.274112 0.474510 0.983645 K\n0.774112 0.025490 0.016355 K\n0.725888 0.974510 0.516355 K\n0.225888 0.525490 0.483645 K\n0.207563 0.498845 0.279636 K\n0.707563 0.001155 0.720364 K\n0.792437 0.998845 0.220364 K\n0.292437 0.501155 0.779636 K\n0.750568 0.497344 0.998741 K\n0.250568 0.002656 0.001259 K\n0.249432 0.997344 0.501259 K\n0.749432 0.502656 0.498741 K\n0.757349 0.514617 0.244279 K\n0.257349 0.985383 0.755721 K\n0.242651 0.014617 0.255721 K\n0.742651 0.485383 0.744279 K\n0.990365 0.742040 0.873033 K\n0.490365 0.757960 0.126967 K\n0.009635 0.242040 0.626967 K\n0.509635 0.257960 0.373033 K\n0.480579 0.267498 0.144412 As\n0.980579 0.232502 0.855588 As\n0.519421 0.767498 0.355588 As\n0.019421 0.732502 0.644412 As\n0.027986 0.723534 0.102528 As\n0.527986 0.776466 0.897472 As\n0.972014 0.223534 0.397472 As\n0.472014 0.276466 0.602528 As\n0.075748 0.320666 0.125852 As\n0.575748 0.179334 0.874148 As\n0.924252 0.820666 0.374148 As\n0.424252 0.679334 0.625852 As\n0.834052 0.724841 0.134291 O\n0.334052 0.775159 0.865709 O\n0.165948 0.224841 0.365709 O\n0.665948 0.275159 0.634291 O\n0.030581 0.714608 0.015724 O\n0.530581 0.785392 0.984276 O\n0.969419 0.214608 0.484276 O\n0.469419 0.285392 0.515724 O\n0.659238 0.634224 0.865968 O\n0.159238 0.865776 0.134032 O\n0.340762 0.134224 0.634032 O\n0.840762 0.365776 0.365968 O\n0.135290 0.533356 0.132810 O\n0.635290 0.966644 0.867190 O\n0.864710 0.033356 0.367190 O\n0.364710 0.466644 0.632810 O\n0.544355 0.438662 0.103566 O\n0.971039 0.282610 0.054071 O\n0.044355 0.061338 0.896434 O\n0.955645 0.561338 0.603566 O\n0.072748 0.412028 0.877431 O\n0.572748 0.087972 0.122569 O\n0.927252 0.912028 0.622569 O\n0.427252 0.587972 0.377431 O\n0.770762 0.271503 0.890136 O\n0.270762 0.228497 0.109864 O\n0.229238 0.771503 0.609864 O\n0.729238 0.728497 0.390136 O\n0.461918 0.290825 0.230460 O\n0.961918 0.209175 0.769540 O\n0.538082 0.790825 0.269540 O\n0.038082 0.709175 0.730460 O\n0.498799 0.733205 0.702621 O\n0.998799 0.766795 0.297379 O\n0.501201 0.233205 0.797379 O\n0.001201 0.266795 0.202621 O\n0.528961 0.717390 0.554071 O\n0.028961 0.782610 0.445929 O\n0.471039 0.217390 0.945929 O\n0.455645 0.938662 0.396434 O\n",
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{
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