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{
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{
"id": "mp-11287",
"created_at": "2022-09-04T14:46:53.419358Z",
"structure_string": "Ca1 Hg2\n1.0\n2.508666 -4.345137 0.000000\n2.508666 4.345137 0.000000\n0.000000 0.000000 3.618853\nCa Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.500000 Hg\n0.666667 0.333333 0.500000 Hg\n",
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{
"id": "mp-1522221",
"created_at": "2022-09-04T14:46:53.435293Z",
"structure_string": "K4 Sr4 Tb4 Sb4 O24\n1.0\n8.465310 0.000000 0.000000\n0.000000 8.467195 0.000000\n0.000000 0.000000 8.421936\nK Sr Tb Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.250000 0.750000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.750000 0.750000 Sb\n0.250000 0.250000 0.750000 Sb\n0.250000 0.750000 0.250000 Sb\n0.750000 0.250000 0.250000 Sb\n0.986098 0.232364 0.255267 O\n0.013902 0.767636 0.255267 O\n0.013902 0.232364 0.744733 O\n0.986098 0.767636 0.744733 O\n0.243287 0.986017 0.244542 O\n0.243287 0.013983 0.755458 O\n0.756713 0.013983 0.244542 O\n0.756713 0.986017 0.755458 O\n0.245241 0.254645 0.985941 O\n0.754759 0.254645 0.014059 O\n0.245241 0.745355 0.014059 O\n0.754759 0.745355 0.985941 O\n0.513902 0.267636 0.244733 O\n0.486098 0.732364 0.244733 O\n0.486098 0.267636 0.755267 O\n0.513902 0.732364 0.755267 O\n0.256713 0.513983 0.255458 O\n0.256713 0.486017 0.744542 O\n0.743287 0.486017 0.255458 O\n0.743287 0.513983 0.744542 O\n0.254759 0.245355 0.514059 O\n0.745241 0.245355 0.485941 O\n0.254759 0.754645 0.485941 O\n0.745241 0.754645 0.514059 O\n",
"nsites": 40,
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"elements": [
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"density_atomic": 0.06626216570224899,
"volume": 603.6627323613476,
"volume_molar": 9.088354864615606,
"formula_full": "K4 Sr4 Tb4 Sb4 O24",
"formula_reduced": "KSrTbSbO6",
"formula_anonymous": "ABCDE6",
"energy": -271.43137791000004,
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"updated_at": "2021-11-28T01:37:39.647000Z",
"spacegroup": 134
},
{
"id": "mp-1179668",
"created_at": "2022-09-04T14:46:53.461047Z",
"structure_string": "Ru1 I2 N6\n1.0\n4.889901 3.916265 -0.025801\n-0.016195 3.913474 3.917690\n4.868725 0.003525 3.892900\nRu I N\n1 2 6\ndirect\n0.031086 0.970086 0.036502 Ru\n0.868276 0.634000 0.868505 I\n0.367818 0.133050 0.368551 I\n0.195127 0.806417 0.726870 N\n0.194913 0.278397 0.725677 N\n0.202528 0.799495 0.210485 N\n0.723531 0.277812 0.197896 N\n0.723343 0.806213 0.197956 N\n0.693377 0.294528 0.667558 N\n",
"nsites": 9,
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"elements": [
"Ru",
"I",
"N"
],
"chemical_system": "I-N-Ru",
"density": 4.8632642916053666,
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"volume": 149.86690735820227,
"volume_molar": 10.027995681966376,
"formula_full": "Ru1 I2 N6",
"formula_reduced": "Ru(IN3)2",
"formula_anonymous": "AB2C6",
"energy": -48.64388861,
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"updated_at": "2021-11-28T01:37:43.748000Z",
"spacegroup": 1
},
{
"id": "mp-1215114",
"created_at": "2022-09-04T14:46:53.460846Z",
"structure_string": "Al12 P8 H24 O44\n1.0\n6.535249 0.000000 0.000000\n0.000000 10.471273 0.000000\n0.000000 0.000000 16.984319\nAl P H O\n12 8 24 44\ndirect\n0.076983 0.215061 0.157798 Al\n0.923017 0.784939 0.657798 Al\n0.576983 0.284939 0.157798 Al\n0.423017 0.715061 0.657798 Al\n0.338017 0.249467 0.406021 Al\n0.661983 0.750533 0.906021 Al\n0.838017 0.250533 0.406021 Al\n0.161983 0.749467 0.906021 Al\n0.050441 0.272448 0.714960 Al\n0.949559 0.727552 0.214960 Al\n0.550441 0.227552 0.714960 Al\n0.449559 0.772448 0.214960 Al\n0.075108 0.028193 0.000806 P\n0.924892 0.971807 0.500806 P\n0.575108 0.471807 0.000806 P\n0.424892 0.528193 0.500806 P\n0.353639 0.067551 0.263914 P\n0.646361 0.932449 0.763914 P\n0.853639 0.432449 0.263914 P\n0.146361 0.567551 0.763914 P\n0.012089 0.152257 0.766889 H\n0.987911 0.847743 0.266889 H\n0.512089 0.347743 0.766889 H\n0.487911 0.652257 0.266889 H\n0.289320 0.366031 0.089263 H\n0.710680 0.633969 0.589263 H\n0.789320 0.133969 0.089263 H\n0.210680 0.866031 0.589263 H\n0.268826 0.164447 0.615924 H\n0.731174 0.835553 0.115924 H\n0.768826 0.335553 0.615924 H\n0.231174 0.664447 0.115924 H\n0.348060 0.420366 0.369624 H\n0.651940 0.579634 0.869624 H\n0.848060 0.079634 0.369624 H\n0.151940 0.920366 0.869624 H\n0.320649 0.360989 0.574609 H\n0.679351 0.639011 0.074609 H\n0.820649 0.139011 0.574609 H\n0.179351 0.860989 0.074609 H\n0.236963 0.013074 0.464197 H\n0.763037 0.986926 0.964197 H\n0.736963 0.486926 0.464197 H\n0.263037 0.513074 0.964197 H\n0.142413 0.091646 0.225945 O\n0.857587 0.908354 0.725945 O\n0.642413 0.408354 0.225945 O\n0.357587 0.591646 0.725945 O\n0.329588 0.492957 0.014835 O\n0.670412 0.507043 0.514835 O\n0.829588 0.007043 0.014835 O\n0.170412 0.992957 0.514835 O\n0.309244 0.305611 0.132658 O\n0.690756 0.694389 0.632658 O\n0.809244 0.194389 0.132658 O\n0.190756 0.805611 0.632658 O\n0.313971 0.396508 0.521243 O\n0.686029 0.603492 0.021243 O\n0.813971 0.103492 0.521243 O\n0.186029 0.896508 0.021243 O\n0.135945 0.124014 0.062676 O\n0.864055 0.875986 0.562676 O\n0.635945 0.375986 0.062676 O\n0.364055 0.624014 0.562676 O\n0.346537 0.095913 0.352873 O\n0.653463 0.904087 0.852873 O\n0.846537 0.404087 0.352873 O\n0.153463 0.595913 0.852873 O\n0.015311 0.349182 0.224165 O\n0.984689 0.650818 0.724165 O\n0.515311 0.150818 0.224165 O\n0.484689 0.849182 0.724165 O\n0.205031 0.733202 0.154177 O\n0.794969 0.266798 0.654177 O\n0.705031 0.766798 0.154177 O\n0.294969 0.233202 0.654177 O\n0.090070 0.423901 0.751919 O\n0.909930 0.576099 0.251919 O\n0.590070 0.076099 0.751919 O\n0.409930 0.923901 0.251919 O\n0.380776 0.552859 0.414949 O\n0.619224 0.447141 0.914949 O\n0.880776 0.947141 0.414949 O\n0.119224 0.052859 0.914949 O\n0.087672 0.241467 0.438554 O\n0.912328 0.758533 0.938554 O\n0.587672 0.258533 0.438554 O\n0.412328 0.741467 0.938554 O\n",
"nsites": 88,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "Al-H-O-P",
"density": 1.8569208367296781,
"density_atomic": 0.07571342844508328,
"volume": 1162.2773107392497,
"volume_molar": 7.9538608720750235,
"formula_full": "Al12 P8 H24 O44",
"formula_reduced": "Al3P2H6O11",
"formula_anonymous": "A2B3C6D11",
"energy": -565.5895726,
"energy_per_atom": -6.427154234090909,
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"updated_at": "2021-11-28T01:37:42.056000Z",
"spacegroup": 33
},
{
"id": "mp-1663957",
"created_at": "2022-09-04T14:46:53.609296Z",
"structure_string": "Li12 Mn4 P8 O32\n1.0\n-0.040770 -0.026964 4.790208\n0.165363 11.787773 -0.063258\n-10.226852 -0.143501 0.253452\nLi Mn P O\n12 4 8 32\ndirect\n0.099731 0.371264 0.935734 Li\n0.099745 0.871132 0.935784 Li\n0.900443 0.128836 0.064253 Li\n0.900320 0.628822 0.064154 Li\n0.512384 0.373853 0.772524 Li\n0.512330 0.873769 0.772601 Li\n0.487696 0.126190 0.227481 Li\n0.487670 0.626239 0.227438 Li\n0.500027 0.000012 0.499980 Li\n0.500013 0.499959 0.500034 Li\n0.500008 0.250001 0.499993 Li\n0.499988 0.750018 0.499994 Li\n0.974580 0.620535 0.723988 Mn\n0.024916 0.879626 0.276078 Mn\n0.974719 0.120380 0.723926 Mn\n0.025084 0.379467 0.276008 Mn\n0.392710 0.118553 0.901837 P\n0.392464 0.618576 0.901733 P\n0.607467 0.381485 0.098174 P\n0.607394 0.881433 0.098190 P\n0.928748 0.376666 0.586257 P\n0.928718 0.876715 0.586267 P\n0.071249 0.123282 0.413737 P\n0.071242 0.623289 0.413761 P\n0.686952 0.369494 0.953091 O\n0.686985 0.869471 0.953115 O\n0.313201 0.130514 0.046939 O\n0.313162 0.630548 0.046844 O\n0.717416 0.124237 0.882761 O\n0.717176 0.624302 0.882583 O\n0.282738 0.375749 0.117288 O\n0.282706 0.875714 0.117292 O\n0.244936 0.377845 0.584551 O\n0.244907 0.877859 0.584549 O\n0.755087 0.122119 0.415451 O\n0.755068 0.622130 0.415499 O\n0.198976 0.124951 0.555134 O\n0.198776 0.624958 0.555209 O\n0.801152 0.374990 0.444832 O\n0.801004 0.875039 0.444875 O\n0.263493 0.009607 0.837026 O\n0.263283 0.509601 0.836975 O\n0.249918 0.217634 0.824228 O\n0.249651 0.717718 0.824230 O\n0.750296 0.282379 0.175758 O\n0.750232 0.782339 0.175779 O\n0.736676 0.490432 0.162994 O\n0.736643 0.990355 0.163047 O\n0.784635 0.276477 0.657209 O\n0.784448 0.776576 0.657238 O\n0.788165 0.485035 0.656134 O\n0.788296 0.985132 0.656160 O\n0.211715 0.014866 0.343839 O\n0.211798 0.514900 0.343887 O\n0.215435 0.223443 0.342748 O\n0.215426 0.723478 0.342821 O\n",
"nsites": 56,
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"elements": [
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"volume": 577.2168241448685,
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"formula_full": "Li12 Mn4 P8 O32",
"formula_reduced": "Li3Mn(PO4)2",
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"energy": -406.56407768,
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"spacegroup": 2
},
{
"id": "mp-1176178",
"created_at": "2022-09-04T14:46:53.620891Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.016663 0.000000 0.000000\n1.482563 6.247841 0.000000\n1.113989 0.091152 15.454876\nLi Mn Co O\n9 2 5 16\ndirect\n0.926448 0.135676 0.811808 Li\n0.190637 0.621497 0.564358 Li\n0.439405 0.124463 0.313987 Li\n0.557493 0.878058 0.683878 Li\n0.821190 0.370516 0.437619 Li\n0.062848 0.873196 0.188821 Li\n0.691169 0.622089 0.062734 Li\n0.308572 0.374717 0.936903 Li\n0.876758 0.248762 0.623956 Li\n0.009181 0.000708 0.001038 Mn\n0.624793 0.746156 0.872039 Mn\n0.247735 0.489478 0.742679 Co\n0.502589 0.007536 0.504015 Co\n0.741001 0.501519 0.252881 Co\n0.121684 0.752655 0.375635 Co\n0.370799 0.254234 0.128506 Co\n0.449363 0.047250 0.906360 O\n0.698980 0.555736 0.663083 O\n0.954868 0.042514 0.410074 O\n0.081320 0.787231 0.779776 O\n0.356661 0.282245 0.524241 O\n0.573612 0.796001 0.286607 O\n0.185963 0.547735 0.161988 O\n0.873643 0.299110 0.036081 O\n0.397785 0.216091 0.722947 O\n0.671259 0.712656 0.465224 O\n0.868782 0.208417 0.217739 O\n0.058835 0.941517 0.584159 O\n0.293142 0.458972 0.341237 O\n0.562201 0.955364 0.094645 O\n0.182903 0.697446 0.966517 O\n0.798385 0.450456 0.838465 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.12160135853771,
"density_atomic": 0.1098569881157245,
"volume": 291.2877965149642,
"volume_molar": 5.481800350885475,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -207.47163441,
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"spacegroup": 1
},
{
"id": "mp-1275601",
"created_at": "2022-09-04T14:46:53.661280Z",
"structure_string": "Co10 Cu2 O16\n1.0\n-0.000576 4.169465 4.090997\n8.407189 -4.209411 4.130653\n4.192505 0.008397 -4.100015\nCo Cu O\n10 2 16\ndirect\n0.501513 0.503120 0.996912 Co\n0.001308 0.995348 0.004934 Co\n0.623483 0.121897 0.253073 Co\n0.123682 0.629662 0.245056 Co\n0.562498 0.812506 0.624999 Co\n0.562494 0.812498 0.125004 Co\n0.062502 0.312513 0.124989 Co\n0.062496 0.812493 0.625010 Co\n0.562504 0.312508 0.624990 Co\n0.062500 0.312516 0.624985 Co\n0.312707 0.061796 0.625606 Cu\n0.812385 0.563065 0.624531 Cu\n0.690741 0.920955 0.390663 O\n0.190833 0.428523 0.375555 O\n0.434269 0.704058 0.859317 O\n0.934172 0.196496 0.874419 O\n0.921157 0.700373 0.376943 O\n0.424558 0.191711 0.381835 O\n0.211549 0.923957 0.416474 O\n0.699791 0.436887 0.398055 O\n0.203831 0.924606 0.873083 O\n0.700432 0.433278 0.868179 O\n0.661104 0.923224 0.864910 O\n0.167792 0.435384 0.868680 O\n0.957215 0.189643 0.381304 O\n0.463857 0.701795 0.385064 O\n0.425179 0.188131 0.851899 O\n0.913448 0.701057 0.833531 O\n",
"nsites": 28,
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"elements": [
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"Cu",
"O"
],
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"density": 5.5988857045166185,
"density_atomic": 0.09708657416000482,
"volume": 288.40238974602426,
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"formula_full": "Co10 Cu2 O16",
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"energy": -192.25269596,
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},
{
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