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{
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"results": [
{
"id": "mp-759487",
"created_at": "2022-09-04T14:39:25.079334Z",
"structure_string": "Li40 Mn8 H8 O32\n1.0\n8.814673 0.000000 0.000000\n0.000000 9.161645 0.000000\n0.000000 0.000000 10.921142\nLi Mn H O\n40 8 8 32\ndirect\n0.978945 0.580208 0.195448 Li\n0.978945 0.919792 0.195448 Li\n0.067263 0.073257 0.434413 Li\n0.067263 0.426743 0.434413 Li\n0.071045 0.750000 0.438878 Li\n0.119852 0.250000 0.981017 Li\n0.110068 0.568249 0.990423 Li\n0.110068 0.931751 0.990423 Li\n0.203125 0.576785 0.639764 Li\n0.203125 0.923215 0.639764 Li\n0.296875 0.076785 0.139764 Li\n0.296875 0.423215 0.139764 Li\n0.389932 0.068249 0.490423 Li\n0.389932 0.431751 0.490423 Li\n0.380148 0.750000 0.481017 Li\n0.428955 0.250000 0.938878 Li\n0.432737 0.573257 0.934413 Li\n0.432737 0.926743 0.934413 Li\n0.521055 0.080208 0.695448 Li\n0.521055 0.419792 0.695448 Li\n0.478945 0.580208 0.304552 Li\n0.478945 0.919792 0.304552 Li\n0.567263 0.073257 0.065587 Li\n0.567263 0.426743 0.065587 Li\n0.571045 0.750000 0.061122 Li\n0.619852 0.250000 0.518983 Li\n0.610068 0.568249 0.509577 Li\n0.610068 0.931751 0.509577 Li\n0.703125 0.576785 0.860236 Li\n0.703125 0.923215 0.860236 Li\n0.796875 0.076785 0.360236 Li\n0.796875 0.423215 0.360236 Li\n0.889932 0.068249 0.009577 Li\n0.889932 0.431751 0.009577 Li\n0.880148 0.750000 0.018983 Li\n0.928955 0.250000 0.561122 Li\n0.932737 0.926743 0.565587 Li\n0.932737 0.573257 0.565587 Li\n0.021055 0.080208 0.804552 Li\n0.021055 0.419792 0.804552 Li\n0.018931 0.250000 0.214939 Mn\n0.209415 0.250000 0.656149 Mn\n0.290585 0.750000 0.156149 Mn\n0.481069 0.750000 0.714939 Mn\n0.518931 0.250000 0.285061 Mn\n0.709415 0.250000 0.843851 Mn\n0.790585 0.750000 0.343851 Mn\n0.981069 0.750000 0.785061 Mn\n0.172490 0.578610 0.331444 H\n0.172490 0.921390 0.331444 H\n0.327510 0.078610 0.831444 H\n0.327510 0.421390 0.831444 H\n0.672490 0.578610 0.168556 H\n0.672490 0.921390 0.168556 H\n0.827510 0.078610 0.668556 H\n0.827510 0.421390 0.668556 H\n0.062435 0.750000 0.616512 O\n0.079375 0.418107 0.113533 O\n0.079375 0.081893 0.113533 O\n0.062207 0.414690 0.618319 O\n0.062207 0.085310 0.618319 O\n0.077063 0.750000 0.103097 O\n0.232682 0.063677 0.877417 O\n0.232682 0.436323 0.877417 O\n0.267318 0.563677 0.377417 O\n0.267318 0.936323 0.377417 O\n0.422937 0.250000 0.603097 O\n0.437793 0.585310 0.118319 O\n0.437793 0.914690 0.118319 O\n0.420625 0.581893 0.613533 O\n0.420625 0.918107 0.613533 O\n0.437565 0.250000 0.116512 O\n0.562435 0.750000 0.883488 O\n0.579375 0.081893 0.386467 O\n0.579375 0.418107 0.386467 O\n0.562207 0.085310 0.881681 O\n0.562207 0.414690 0.881681 O\n0.577063 0.750000 0.396903 O\n0.732682 0.063677 0.622583 O\n0.732682 0.436323 0.622583 O\n0.767318 0.563677 0.122583 O\n0.767318 0.936323 0.122583 O\n0.922937 0.250000 0.896903 O\n0.937793 0.914690 0.381681 O\n0.937793 0.585310 0.381681 O\n0.920625 0.918107 0.886467 O\n0.920625 0.581893 0.886467 O\n0.937565 0.250000 0.383488 O\n",
"nsites": 88,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-Li-Mn-O",
"density": 2.329363767248503,
"density_atomic": 0.09977803638945845,
"volume": 881.9576249878695,
"volume_molar": 6.035537456854822,
"formula_full": "Li40 Mn8 H8 O32",
"formula_reduced": "Li5MnHO4",
"formula_anonymous": "ABC4D5",
"energy": -500.34549156,
"energy_per_atom": -5.685744222272728,
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"band_gap": 0.929,
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"updated_at": "2021-11-28T01:34:38.153000Z",
"spacegroup": 62
},
{
"id": "mp-11055",
"created_at": "2022-09-04T14:39:10.616967Z",
"structure_string": "Cs16 Sn16\n1.0\n-6.179782 6.179782 10.106670\n6.179782 -6.179782 10.106670\n6.179782 6.179782 -10.106670\nCs Sn\n16 16\ndirect\n0.379002 0.879002 0.258003 Cs\n0.629002 0.870998 0.000000 Cs\n0.870998 0.629002 0.000000 Cs\n0.620998 0.120998 0.741997 Cs\n0.370998 0.370998 0.241997 Cs\n0.120998 0.379002 0.500000 Cs\n0.879002 0.620998 0.500000 Cs\n0.129002 0.129002 0.758003 Cs\n0.625000 0.234545 0.109545 Cs\n0.984545 0.375000 0.109545 Cs\n0.265455 0.875000 0.890455 Cs\n0.125000 0.515455 0.890455 Cs\n0.125000 0.015455 0.390455 Cs\n0.765455 0.875000 0.390455 Cs\n0.484545 0.375000 0.609545 Cs\n0.625000 0.734545 0.609545 Cs\n0.093112 0.758886 0.457289 Sn\n0.864176 0.198402 0.457289 Sn\n0.741114 0.406888 0.542711 Sn\n0.156888 0.114176 0.165774 Sn\n0.948402 0.991114 0.834226 Sn\n0.508886 0.551598 0.165774 Sn\n0.385824 0.343112 0.834226 Sn\n0.301598 0.635824 0.542711 Sn\n0.656888 0.491114 0.042711 Sn\n0.885824 0.051598 0.042711 Sn\n0.008886 0.843112 0.957289 Sn\n0.593112 0.135824 0.334226 Sn\n0.801598 0.258886 0.665774 Sn\n0.241114 0.698402 0.334226 Sn\n0.364176 0.906888 0.665774 Sn\n0.448402 0.614176 0.957289 Sn\n",
"nsites": 32,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cs-Sn",
"density": 4.33004092608208,
"density_atomic": 0.02072695914780454,
"volume": 1543.8830062725112,
"volume_molar": 29.054627439828206,
"formula_full": "Cs16 Sn16",
"formula_reduced": "CsSn",
"formula_anonymous": "AB",
"energy": -88.01873856,
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"updated_at": "2021-11-28T01:34:45.468000Z",
"spacegroup": 142
},
{
"id": "mp-1019792",
"created_at": "2022-09-04T14:39:25.023183Z",
"structure_string": "K16 Zr8 Si16 O56\n1.0\n5.628856 9.770551 0.000000\n-5.628856 9.770551 0.000000\n0.000000 6.412648 12.816731\nK Zr Si O\n16 8 16 56\ndirect\n0.382377 0.889802 0.590229 K\n0.889802 0.382377 0.590229 K\n0.617623 0.110198 0.409771 K\n0.110198 0.617623 0.409771 K\n0.608578 0.116718 0.918456 K\n0.116718 0.608578 0.918456 K\n0.391422 0.883282 0.081544 K\n0.883282 0.391422 0.081544 K\n0.390369 0.390369 0.576615 K\n0.609631 0.609631 0.423385 K\n0.111221 0.111221 0.921273 K\n0.888779 0.888779 0.078727 K\n0.621437 0.621437 0.889200 K\n0.378563 0.378563 0.110800 K\n0.882148 0.882148 0.604269 K\n0.117852 0.117852 0.395731 K\n0.988492 0.988492 0.781649 Zr\n0.011508 0.011508 0.218351 Zr\n0.512373 0.512373 0.718909 Zr\n0.487627 0.487627 0.281091 Zr\n0.498038 0.003821 0.750251 Zr\n0.003821 0.498038 0.750251 Zr\n0.501962 0.996179 0.249749 Zr\n0.996179 0.501962 0.249749 Zr\n0.198372 0.720846 0.620802 Si\n0.720846 0.198372 0.620802 Si\n0.801628 0.279154 0.379198 Si\n0.279154 0.801628 0.379198 Si\n0.302883 0.780334 0.879566 Si\n0.780334 0.302883 0.879566 Si\n0.697117 0.219666 0.120434 Si\n0.219666 0.697117 0.120434 Si\n0.199652 0.199652 0.632876 Si\n0.800348 0.800348 0.367124 Si\n0.301398 0.301398 0.867815 Si\n0.698602 0.698602 0.132185 Si\n0.716077 0.716077 0.611011 Si\n0.283923 0.283923 0.388989 Si\n0.785282 0.785282 0.889191 Si\n0.214718 0.214718 0.110809 Si\n0.867694 0.867694 0.892579 O\n0.132306 0.132306 0.107421 O\n0.135207 0.862687 0.879694 O\n0.862687 0.135207 0.879694 O\n0.864793 0.137313 0.120306 O\n0.137313 0.864793 0.120306 O\n0.666082 0.394560 0.806437 O\n0.394560 0.666082 0.806437 O\n0.333918 0.605440 0.193563 O\n0.605440 0.333918 0.193563 O\n0.638602 0.366136 0.620280 O\n0.366136 0.638602 0.620280 O\n0.361398 0.633864 0.379720 O\n0.633864 0.361398 0.379720 O\n0.180755 0.819245 0.500000 O\n0.819245 0.180755 0.500000 O\n0.319691 0.680309 0.000000 O\n0.680309 0.319691 0.000000 O\n0.394361 0.394361 0.801495 O\n0.605639 0.605639 0.198505 O\n0.633021 0.633021 0.609408 O\n0.366979 0.366979 0.390592 O\n0.375209 0.888051 0.851907 O\n0.888051 0.375209 0.851907 O\n0.624791 0.111949 0.148093 O\n0.111949 0.624791 0.148093 O\n0.612434 0.126618 0.649675 O\n0.126618 0.612434 0.649675 O\n0.387566 0.873382 0.350325 O\n0.873382 0.387566 0.350325 O\n0.652101 0.892556 0.836256 O\n0.892556 0.652101 0.836256 O\n0.347899 0.107444 0.163744 O\n0.107444 0.347899 0.163744 O\n0.849160 0.609579 0.664239 O\n0.609579 0.849160 0.664239 O\n0.150840 0.390421 0.335761 O\n0.390421 0.150840 0.335761 O\n0.381979 0.142537 0.850184 O\n0.142537 0.381979 0.850184 O\n0.618021 0.857463 0.149816 O\n0.857463 0.618021 0.149816 O\n0.118999 0.358167 0.651101 O\n0.358167 0.118999 0.651101 O\n0.881001 0.641833 0.348899 O\n0.641833 0.881001 0.348899 O\n0.212209 0.212209 0.509878 O\n0.787791 0.787791 0.490122 O\n0.288221 0.288221 0.991131 O\n0.711779 0.711779 0.008869 O\n0.836525 0.107114 0.692552 O\n0.107114 0.836525 0.692552 O\n0.163475 0.892886 0.307448 O\n0.892886 0.163475 0.307448 O\n0.106587 0.106587 0.699399 O\n0.893413 0.893413 0.300601 O\n",
"nsites": 96,
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"elements": [
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],
"chemical_system": "K-O-Si-Zr",
"density": 3.1811112222682545,
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"volume_molar": 8.843539680939548,
"formula_full": "K16 Zr8 Si16 O56",
"formula_reduced": "K2ZrSi2O7",
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"updated_at": "2021-11-28T01:34:41.865000Z",
"spacegroup": 12
},
{
"id": "mp-771884",
"created_at": "2022-09-04T14:39:25.027348Z",
"structure_string": "Li4 Cr3 O8\n1.0\n5.382903 -1.528809 2.465767\n9.219228 5.553164 -0.023104\n9.222967 2.538122 4.937664\nLi Cr O\n4 3 8\ndirect\n0.000507 0.000149 0.999746 Li\n0.357464 0.356513 0.000018 Li\n0.500458 0.499095 0.000205 Li\n0.643490 0.642291 0.999951 Li\n0.501399 0.999997 0.999054 Cr\n0.498949 0.499054 0.501176 Cr\n0.500679 0.998881 0.500662 Cr\n0.236080 0.234863 0.999926 O\n0.216461 0.743573 0.999819 O\n0.216713 0.215241 0.527931 O\n0.273496 0.743852 0.471046 O\n0.764956 0.763771 0.000373 O\n0.784846 0.255285 0.000238 O\n0.785197 0.783760 0.471515 O\n0.728486 0.255605 0.528131 O\n",
"nsites": 15,
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"elements": [
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"formula_full": "Li4 Cr3 O8",
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},
{
"id": "mp-1200245",
"created_at": "2022-09-04T14:39:25.058197Z",
"structure_string": "Hg2 H8 C4 S4 O16 F12\n1.0\n8.001978 0.000000 0.000000\n-0.905510 8.083997 0.000000\n-1.501507 -1.577504 9.989835\nHg H C S O F\n2 8 4 4 16 12\ndirect\n0.718561 0.737607 0.505560 Hg\n0.281439 0.262393 0.494440 Hg\n0.447623 0.757873 0.321339 H\n0.552377 0.242127 0.678661 H\n0.550055 0.943495 0.355548 H\n0.449945 0.056505 0.644452 H\n0.821785 0.524593 0.673756 H\n0.178215 0.475407 0.326244 H\n0.984988 0.658206 0.668173 H\n0.015012 0.341794 0.331827 H\n0.563826 0.292776 0.128342 C\n0.436174 0.707224 0.871658 C\n0.024234 0.842498 0.159767 C\n0.975766 0.157502 0.840233 C\n0.620459 0.299903 0.313950 S\n0.379541 0.700097 0.686050 S\n0.099636 0.791096 0.330297 S\n0.900364 0.208904 0.669703 S\n0.564542 0.822442 0.340302 O\n0.435458 0.177558 0.659698 O\n0.860331 0.645764 0.671549 O\n0.139669 0.354236 0.328451 O\n0.802343 0.291592 0.337475 O\n0.197657 0.708408 0.662525 O\n0.514047 0.153652 0.344048 O\n0.485953 0.846348 0.655952 O\n0.565898 0.457498 0.370036 O\n0.434102 0.542502 0.629964 O\n0.232240 0.681044 0.308223 O\n0.767760 0.318956 0.691777 O\n0.949232 0.700284 0.365403 O\n0.050768 0.299716 0.634597 O\n0.165927 0.952597 0.412221 O\n0.834073 0.047403 0.587779 O\n0.600600 0.149082 0.062950 F\n0.399400 0.850918 0.937050 F\n0.655503 0.423369 0.091212 F\n0.344497 0.576631 0.908788 F\n0.396169 0.302405 0.093712 F\n0.603831 0.697595 0.906288 F\n0.151417 0.936509 0.119134 F\n0.848583 0.063491 0.880866 F\n0.974126 0.701376 0.069965 F\n0.025874 0.298624 0.930035 F\n0.891239 0.930456 0.166464 F\n0.108761 0.069544 0.833536 F\n",
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"formula_full": "Hg2 H8 C4 S4 O16 F12",
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{
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"structure_string": "Ca3 P2\n1.0\n5.310000 0.000000 0.000000\n0.000000 5.310000 0.000000\n0.000000 0.000000 5.310000\nCa P\n3 2\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.500000 P\n",
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{
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