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{
"id": "mp-1225487",
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"structure_string": "K6 In16 Au16\n1.0\n0.000000 -0.010569 5.890714\n13.096406 0.000000 0.000000\n0.000000 13.034925 -0.024766\nK In Au\n6 16 16\ndirect\n0.249458 0.999300 0.498797 K\n0.249458 0.500700 0.498797 K\n0.750349 0.001010 0.999298 K\n0.750349 0.498990 0.999298 K\n0.749637 0.000760 0.501305 K\n0.749637 0.499240 0.501305 K\n0.979091 0.124954 0.751516 In\n0.979091 0.375046 0.751516 In\n0.470319 0.750000 0.123717 In\n0.476420 0.750000 0.374412 In\n0.028177 0.875855 0.248277 In\n0.028177 0.624145 0.248277 In\n0.519758 0.250000 0.875304 In\n0.525777 0.250000 0.625214 In\n0.634216 0.625043 0.750301 In\n0.634216 0.874957 0.750301 In\n0.137387 0.750000 0.626156 In\n0.142411 0.750000 0.876961 In\n0.360376 0.375694 0.247259 In\n0.360376 0.124306 0.247259 In\n0.862783 0.250000 0.374920 In\n0.862956 0.250000 0.125540 In\n0.479860 0.076536 0.748246 Au\n0.479860 0.423464 0.748246 Au\n0.976781 0.750000 0.077023 Au\n0.979845 0.750000 0.423134 Au\n0.521811 0.923478 0.252010 Au\n0.521811 0.576522 0.252010 Au\n0.021335 0.250000 0.923840 Au\n0.020849 0.250000 0.576717 Au\n0.126670 0.575539 0.749053 Au\n0.126670 0.924461 0.749053 Au\n0.627698 0.750000 0.575310 Au\n0.630863 0.750000 0.924181 Au\n0.871942 0.424462 0.252293 Au\n0.871942 0.075538 0.252293 Au\n0.372424 0.250000 0.424085 Au\n0.369220 0.250000 0.075377 Au\n",
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{
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{
"id": "mp-26911",
"created_at": "2022-09-04T14:39:13.932205Z",
"structure_string": "Li8 Cr2 P4 O18\n1.0\n3.384747 7.245277 0.000000\n-3.384747 7.245277 0.000000\n0.000000 0.030449 7.081591\nLi Cr P O\n8 2 4 18\ndirect\n0.902106 0.902106 0.738397 Li\n0.245953 0.754047 0.500000 Li\n0.754047 0.245953 0.500000 Li\n0.375089 0.375089 0.196256 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.624911 0.624911 0.803744 Li\n0.097894 0.097894 0.261603 Li\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.872870 0.872870 0.204411 P\n0.127130 0.127130 0.795589 P\n0.397637 0.397637 0.741859 P\n0.602363 0.602363 0.258141 P\n0.561706 0.178765 0.624513 O\n0.502591 0.502591 0.736306 O\n0.964796 0.964796 0.311513 O\n0.870543 0.870543 0.989722 O\n0.011036 0.623341 0.260864 O\n0.178765 0.561706 0.624513 O\n0.035204 0.035204 0.688487 O\n0.623341 0.011036 0.260864 O\n0.497409 0.497409 0.263694 O\n0.762090 0.762090 0.582105 O\n0.237910 0.237910 0.417895 O\n0.988964 0.376659 0.739136 O\n0.376658 0.988964 0.739136 O\n0.653267 0.653267 0.067961 O\n0.821235 0.438294 0.375487 O\n0.438294 0.821235 0.375487 O\n0.129457 0.129457 0.010278 O\n0.346733 0.346733 0.932039 O\n",
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"spacegroup": 12
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{
"id": "mp-1177178",
"created_at": "2022-09-04T14:39:13.939501Z",
"structure_string": "Li9 Mn21 O40\n1.0\n-2.903736 2.903736 4.357819\n2.902579 -2.902579 4.356294\n12.011323 17.817636 0.000762\nLi Mn O\n9 21 40\ndirect\n0.976445 0.773555 0.047112 Li\n0.373553 0.376447 0.252893 Li\n0.825800 0.424200 0.348398 Li\n0.772913 0.977087 0.454176 Li\n0.225658 0.024342 0.548684 Li\n0.577080 0.172920 0.845838 Li\n0.175004 0.574996 0.649993 Li\n0.624369 0.625631 0.751263 Li\n0.024222 0.225778 0.951556 Li\n0.499297 0.000811 0.997587 Mn\n0.898062 0.104007 0.200855 Mn\n0.503116 0.496775 0.997587 Mn\n0.704099 0.298144 0.099204 Mn\n0.196698 0.301060 0.099204 Mn\n0.901083 0.596848 0.200855 Mn\n0.425005 0.824995 0.149991 Mn\n0.299107 0.200748 0.401332 Mn\n0.600682 0.899212 0.302443 Mn\n0.902545 0.097932 0.699322 Mn\n0.697965 0.302513 0.600665 Mn\n0.299562 0.700584 0.401332 Mn\n0.499267 0.499898 0.500886 Mn\n0.096875 0.903231 0.302443 Mn\n0.701369 0.798151 0.600665 Mn\n0.398132 0.101390 0.699322 Mn\n0.999847 0.500988 0.500886 Mn\n0.800733 0.699107 0.898671 Mn\n0.101026 0.399850 0.799082 Mn\n0.099892 0.899232 0.799082 Mn\n0.300596 0.699566 0.898671 Mn\n0.943924 0.073125 0.106366 O\n0.725109 0.258842 0.005369 O\n0.949710 0.533242 0.106366 O\n0.269522 0.246527 0.005369 O\n0.448619 0.071194 0.094830 O\n0.858886 0.125125 0.294675 O\n0.456551 0.523635 0.094830 O\n0.673133 0.343924 0.193667 O\n0.133201 0.349743 0.193667 O\n0.671082 0.848595 0.205170 O\n0.356050 0.132628 0.309546 O\n0.846439 0.669550 0.294675 O\n0.334404 0.676917 0.309546 O\n0.123746 0.856575 0.205170 O\n0.513635 0.439538 0.403564 O\n0.732936 0.273669 0.508996 O\n0.918357 0.048850 0.606218 O\n0.920163 0.540367 0.598037 O\n0.515624 0.937916 0.399405 O\n0.758067 0.735328 0.508996 O\n0.082801 0.464026 0.403564 O\n0.475425 0.057368 0.606218 O\n0.240422 0.266725 0.493075 O\n0.873723 0.132891 0.790981 O\n0.481801 0.557669 0.598037 O\n0.084971 0.961488 0.399405 O\n0.266502 0.726351 0.493075 O\n0.649047 0.318404 0.693737 O\n0.866684 0.640474 0.806920 O\n0.335296 0.158090 0.790981 O\n0.657217 0.875333 0.693737 O\n0.140457 0.320321 0.701948 O\n0.561484 0.484919 0.900625 O\n0.157594 0.881628 0.701948 O\n0.326396 0.666447 0.806920 O\n0.064032 0.482764 0.896410 O\n0.732580 0.756040 0.990460 O\n0.537890 0.915706 0.900625 O\n0.276959 0.734420 0.990460 O\n0.039558 0.913647 0.896410 O\n",
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{
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"created_at": "2022-09-04T14:39:13.928361Z",
"structure_string": "Li4 V2 F12\n1.0\n2.715221 -4.848287 0.000000\n2.715221 4.848287 0.000000\n0.000000 0.000000 8.615227\nLi V F\n4 2 12\ndirect\n0.567928 0.432072 0.022637 Li\n0.730349 0.269651 0.530757 Li\n0.269651 0.730349 0.030757 Li\n0.432072 0.567928 0.522637 Li\n0.884189 0.115811 0.240338 V\n0.115811 0.884189 0.740338 V\n0.695980 0.304020 0.194118 F\n0.609148 0.921804 0.401012 F\n0.649652 0.834882 0.089735 F\n0.078196 0.390852 0.401012 F\n0.834882 0.649652 0.589735 F\n0.064245 0.935755 0.278516 F\n0.935755 0.064245 0.778516 F\n0.165118 0.350348 0.089735 F\n0.921804 0.609148 0.901012 F\n0.350348 0.165118 0.589735 F\n0.390852 0.078196 0.901012 F\n0.304020 0.695980 0.694118 F\n",
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{
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"structure_string": "Fe2 C8 S4 N6 O10\n1.0\n6.525758 0.000000 0.000000\n-0.450089 8.499304 0.000000\n-0.302408 -3.814521 11.195377\nFe C S N O\n2 8 4 6 10\ndirect\n0.922144 0.673312 0.031081 Fe\n0.077856 0.326688 0.968919 Fe\n0.631991 0.981805 0.342864 C\n0.368009 0.018195 0.657136 C\n0.671076 0.140418 0.340589 C\n0.328924 0.859582 0.659411 C\n0.674196 0.001880 0.234959 C\n0.325804 0.998120 0.765041 C\n0.710972 0.451336 0.428188 C\n0.289028 0.548664 0.571812 C\n0.939402 0.494425 0.143264 S\n0.060598 0.505575 0.856736 S\n0.232430 0.615349 0.267758 S\n0.767570 0.384651 0.732242 S\n0.657400 0.723213 0.000272 N\n0.342600 0.276787 0.999728 N\n0.056916 0.881368 0.094824 N\n0.943084 0.118632 0.905176 N\n0.692584 0.302399 0.388002 N\n0.307416 0.697601 0.611998 N\n0.142014 0.751654 0.354753 O\n0.857986 0.248346 0.645247 O\n0.286611 0.474241 0.303061 O\n0.713389 0.525759 0.696939 O\n0.365617 0.658700 0.183479 O\n0.634383 0.341300 0.816521 O\n0.492348 0.728141 0.963435 O\n0.507652 0.271859 0.036565 O\n0.162033 0.003447 0.130324 O\n0.837967 0.996553 0.869676 O\n",
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{
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{
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{
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"structure_string": "Li4 Mn4 P4 H8 O20\n1.0\n0.000005 -0.000037 4.736688\n5.839866 8.210455 -0.000057\n-5.842973 8.212749 -0.000069\nLi Mn P H O\n4 4 4 8 20\ndirect\n0.093184 0.213425 0.212667 Li\n0.093539 0.713375 0.713017 Li\n0.593205 0.536582 0.037348 Li\n0.593532 0.036598 0.536983 Li\n0.020653 0.987173 0.986107 Mn\n0.520681 0.762850 0.263895 Mn\n0.021165 0.487184 0.486365 Mn\n0.521193 0.262808 0.763627 Mn\n0.599426 0.113018 0.113312 P\n0.599985 0.613085 0.613558 P\n0.099445 0.637013 0.136692 P\n0.099978 0.136894 0.636438 P\n0.558522 0.462087 0.329359 H\n0.557209 0.961841 0.829316 H\n0.058572 0.287916 0.920640 H\n0.057244 0.788136 0.420684 H\n0.057104 0.420258 0.787687 H\n0.056873 0.920303 0.287582 H\n0.556860 0.829695 0.962434 H\n0.557035 0.329730 0.462293 H\n0.273441 0.105495 0.105278 O\n0.273986 0.605415 0.605522 O\n0.773464 0.644525 0.144731 O\n0.773963 0.144564 0.644473 O\n0.691680 0.202920 0.202087 O\n0.692109 0.702987 0.702372 O\n0.191704 0.547125 0.047903 O\n0.192114 0.046992 0.547621 O\n0.685697 0.390879 0.391243 O\n0.684974 0.890760 0.891032 O\n0.185751 0.359112 0.858745 O\n0.184994 0.859233 0.358977 O\n0.727813 0.171474 0.960114 O\n0.728396 0.671643 0.460267 O\n0.227839 0.578548 0.289887 O\n0.228383 0.078335 0.789739 O\n0.227214 0.790129 0.077171 O\n0.228129 0.289982 0.576962 O\n0.728129 0.460006 0.673027 O\n0.727213 0.959906 0.172845 O\n",
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"elements": [
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"O"
],
"chemical_system": "H-Li-Mn-O-P",
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"density_atomic": 0.08802559000774945,
"volume": 454.41331317948044,
"volume_molar": 6.841352337961985,
"formula_full": "Li4 Mn4 P4 H8 O20",
"formula_reduced": "LiMnPH2O5",
"formula_anonymous": "ABCD2E5",
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"energy_uncorrected": -257.18443591,
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"updated_at": "2021-11-28T01:34:28.961000Z",
"spacegroup": 31
},
{
"id": "mp-1185399",
"created_at": "2022-09-04T14:39:14.005191Z",
"structure_string": "Li1 Pm2 Sn1\n1.0\n0.000000 3.792102 3.792102\n3.792102 0.000000 3.792102\n3.792102 3.792102 0.000000\nLi Pm Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Sn\n",
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"elements": [
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],
"chemical_system": "Li-Pm-Sn",
"density": 6.328603688933094,
"density_atomic": 0.03667667561697766,
"volume": 109.06113852228191,
"volume_molar": 16.419538190676,
"formula_full": "Li1 Pm2 Sn1",
"formula_reduced": "LiPm2Sn",
"formula_anonymous": "ABC2",
"energy": -17.21334491,
"energy_per_atom": -4.3033362275,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -17.21334491,
"band_gap": 0.0,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:34:34.517000Z",
"spacegroup": 225
},
{
"id": "mp-755585",
"created_at": "2022-09-04T14:39:14.015467Z",
"structure_string": "Li2 Ag2 O4\n1.0\n1.657508 -2.870887 0.000000\n1.657508 2.870887 0.000000\n0.000000 0.000000 9.599129\nLi Ag O\n2 2 4\ndirect\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.333333 0.666667 0.667409 O\n0.333333 0.666667 0.832591 O\n0.666667 0.333333 0.167409 O\n0.666667 0.333333 0.332591 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Ag",
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],
"chemical_system": "Ag-Li-O",
"density": 5.336976121062178,
"density_atomic": 0.08757021809411515,
"volume": 91.35525951759176,
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"formula_full": "Li2 Ag2 O4",
"formula_reduced": "LiAgO2",
"formula_anonymous": "ABC2",
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"energy_per_atom": -4.49002115,
"energy_above_hull": null,
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"energy_uncorrected": -34.0601692,
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"updated_at": "2021-11-28T01:34:42.315000Z",
"spacegroup": 194
},
{
"id": "mp-1038946",
"created_at": "2022-09-04T14:39:14.021313Z",
"structure_string": "Ca2 Mg4\n1.0\n2.953969 5.115377 0.000000\n-2.953969 5.115377 0.000000\n0.000000 3.164521 5.649273\nCa Mg\n2 4\ndirect\n0.090774 0.909226 0.250000 Ca\n0.909226 0.090774 0.750000 Ca\n0.253594 0.417225 0.748640 Mg\n0.582775 0.746406 0.751360 Mg\n0.417225 0.253594 0.248640 Mg\n0.746406 0.582775 0.251360 Mg\n",
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"elements": [
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"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.7251935130090057,
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"volume": 170.72854451180865,
"volume_molar": 17.135855446667286,
"formula_full": "Ca2 Mg4",
"formula_reduced": "CaMg2",
"formula_anonymous": "AB2",
"energy": -10.38945102,
"energy_per_atom": -1.73157517,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:24.907000Z",
"spacegroup": 15
}
]
}