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{
"id": "mp-1235410",
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"structure_string": "Li1 Ti1 H6 O2 F6\n1.0\n0.000000 0.000000 -5.978234\n-2.835107 -4.910549 0.000000\n-2.835107 4.910549 0.000000\nLi Ti H O F\n1 1 6 2 6\ndirect\n0.310197 0.666667 0.333333 Li\n0.996075 0.000000 0.000000 Ti\n0.719813 0.835679 0.321208 H\n0.719813 0.485528 0.164321 H\n0.273135 0.514973 0.683469 H\n0.719813 0.678792 0.514472 H\n0.273135 0.316532 0.831504 H\n0.273135 0.168496 0.485027 H\n0.657917 0.666667 0.333333 O\n0.321929 0.333333 0.666667 O\n0.802958 0.699283 0.751102 F\n0.802958 0.051819 0.300717 F\n0.216360 0.916607 0.229869 F\n0.802958 0.248898 0.948181 F\n0.216360 0.770131 0.686739 F\n0.216360 0.313261 0.083393 F\n",
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},
{
"id": "mp-1518261",
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"structure_string": "Ca1 Eu1 Hf1 Sn1 O6\n1.0\n-0.000000 -4.100383 -4.100383\n4.100383 -0.000000 -4.100383\n4.100383 -4.100383 0.000000\nCa Eu Hf Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Eu\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.749794 0.250206 0.250206 O\n0.250206 0.749794 0.749794 O\n0.749794 0.250206 0.749794 O\n0.250206 0.749794 0.250206 O\n0.749794 0.749794 0.250206 O\n0.250206 0.250206 0.749794 O\n",
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"formula_full": "Ca1 Eu1 Hf1 Sn1 O6",
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"energy": -87.13115865,
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"updated_at": "2021-11-28T01:37:46.773000Z",
"spacegroup": 216
},
{
"id": "mp-554824",
"created_at": "2022-09-04T14:46:35.500650Z",
"structure_string": "La12 Ru4 O28\n1.0\n5.767937 0.000000 0.000000\n0.000000 8.911985 0.000000\n0.000000 3.156439 12.231917\nLa Ru O\n12 4 28\ndirect\n0.981964 0.296206 0.572670 La\n0.513697 0.569957 0.631681 La\n0.013697 0.430043 0.868319 La\n0.018036 0.703794 0.427330 La\n0.518036 0.296206 0.072670 La\n0.989025 0.000808 0.858633 La\n0.489025 0.999192 0.641367 La\n0.986303 0.569957 0.131681 La\n0.481964 0.703794 0.927330 La\n0.510975 0.000808 0.358633 La\n0.486303 0.430043 0.368319 La\n0.010975 0.999192 0.141367 La\n0.454824 0.215108 0.831700 Ru\n0.545176 0.784892 0.168300 Ru\n0.045176 0.215108 0.331700 Ru\n0.954824 0.784892 0.668300 Ru\n0.237612 0.171837 0.966947 O\n0.741343 0.191112 0.922869 O\n0.148436 0.239219 0.753383 O\n0.947665 0.563770 0.676943 O\n0.568830 0.008692 0.169488 O\n0.383439 0.748852 0.308248 O\n0.616561 0.251148 0.691752 O\n0.883439 0.251148 0.191752 O\n0.052335 0.436230 0.323057 O\n0.241343 0.808888 0.577131 O\n0.851564 0.760781 0.246617 O\n0.931170 0.008692 0.669488 O\n0.351564 0.239219 0.253383 O\n0.431170 0.991308 0.830512 O\n0.758657 0.191112 0.422869 O\n0.762388 0.828163 0.033053 O\n0.737612 0.828163 0.533053 O\n0.240509 0.493103 0.011275 O\n0.740509 0.506897 0.488725 O\n0.552335 0.563770 0.176943 O\n0.068830 0.991308 0.330512 O\n0.262388 0.171837 0.466947 O\n0.116561 0.748852 0.808248 O\n0.759491 0.506897 0.988725 O\n0.447665 0.436230 0.823057 O\n0.258657 0.808888 0.077131 O\n0.648436 0.760781 0.746617 O\n0.259491 0.493103 0.511275 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "La-O-Ru",
"density": 6.652884700236724,
"density_atomic": 0.06997826907907351,
"volume": 628.766623968381,
"volume_molar": 8.605729806199045,
"formula_full": "La12 Ru4 O28",
"formula_reduced": "La3RuO7",
"formula_anonymous": "AB3C7",
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"updated_at": "2021-11-28T01:37:34.597000Z",
"spacegroup": 14
},
{
"id": "mp-19279",
"created_at": "2022-09-04T14:46:35.620586Z",
"structure_string": "Li2 Mn1 O2\n1.0\n3.226028 0.000000 0.000000\n-1.613014 2.793822 0.000000\n0.000000 0.000000 5.334026\nLi Mn O\n2 1 2\ndirect\n0.666666 0.333335 0.368285 Li\n0.333333 0.666666 0.631717 Li\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666666 0.246202 O\n0.666666 0.333335 0.753798 O\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 3.482321158303049,
"density_atomic": 0.10400351340106279,
"volume": 48.07529896339931,
"volume_molar": 5.790324348733455,
"formula_full": "Li2 Mn1 O2",
"formula_reduced": "Li2MnO2",
"formula_anonymous": "AB2C2",
"energy": -32.98627288,
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"band_gap": 2.4539,
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"updated_at": "2021-11-28T01:37:40.915000Z",
"spacegroup": 164
},
{
"id": "mp-756043",
"created_at": "2022-09-04T14:46:40.172032Z",
"structure_string": "Mn3 Cr1 O8\n1.0\n5.059890 -2.918194 0.000000\n5.059890 2.918194 0.000000\n3.376877 0.000000 4.766030\nMn Cr O\n3 1 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Cr\n0.265767 0.265767 0.265767 O\n0.702914 0.264974 0.264974 O\n0.264974 0.264974 0.702914 O\n0.264974 0.702914 0.264974 O\n0.735026 0.297086 0.735026 O\n0.735026 0.735026 0.297086 O\n0.734233 0.734233 0.734233 O\n0.297086 0.735026 0.735026 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cr-Mn-O",
"density": 4.068002368748936,
"density_atomic": 0.08525880533786434,
"volume": 140.74792571214545,
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"formula_full": "Mn3 Cr1 O8",
"formula_reduced": "Mn3CrO8",
"formula_anonymous": "AB3C8",
"energy": -98.22203512,
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"updated_at": "2021-11-28T01:37:48.583000Z",
"spacegroup": 166
},
{
"id": "mp-1176357",
"created_at": "2022-09-04T14:46:52.022993Z",
"structure_string": "Na15 Mn6 P6 C6 O42\n1.0\n6.721199 0.000000 0.000000\n0.000000 9.050782 0.000000\n0.000000 0.197026 15.777287\nNa Mn P C O\n15 6 6 6 42\ndirect\n0.500000 0.081972 0.590118 Na\n0.259290 0.257345 0.753492 Na\n0.740710 0.257345 0.753492 Na\n0.260467 0.256709 0.410374 Na\n0.739533 0.256709 0.410374 Na\n0.253746 0.230893 0.080356 Na\n0.746254 0.230893 0.080356 Na\n0.751439 0.761693 0.922163 Na\n0.248561 0.761693 0.922163 Na\n0.752236 0.738341 0.585412 Na\n0.247764 0.738341 0.585412 Na\n0.754596 0.757406 0.246801 Na\n0.245404 0.757406 0.246801 Na\n0.000000 0.917097 0.746727 Na\n0.000000 0.921701 0.410881 Na\n0.000000 0.358425 0.928887 Mn\n0.000000 0.356249 0.592114 Mn\n0.000000 0.362389 0.257671 Mn\n0.500000 0.641125 0.743007 Mn\n0.500000 0.645501 0.405306 Mn\n0.500000 0.639275 0.072239 Mn\n0.500000 0.418504 0.905085 P\n0.500000 0.414932 0.566665 P\n0.500000 0.426816 0.232559 P\n0.000000 0.580743 0.768425 P\n0.000000 0.586486 0.430624 P\n0.000000 0.575013 0.098388 P\n0.000000 0.074452 0.905008 C\n0.000000 0.057245 0.575551 C\n0.000000 0.075251 0.246754 C\n0.500000 0.935411 0.752136 C\n0.500000 0.933737 0.427872 C\n0.500000 0.917489 0.090371 C\n0.500000 0.077465 0.750952 O\n0.500000 0.075087 0.434309 O\n0.500000 0.055570 0.089480 O\n0.000000 0.145226 0.977101 O\n0.000000 0.119053 0.649742 O\n0.000000 0.157045 0.316543 O\n0.000000 0.157039 0.836813 O\n0.000000 0.140700 0.507508 O\n0.000000 0.147563 0.176279 O\n0.310994 0.331736 0.933150 O\n0.689006 0.331736 0.933150 O\n0.315523 0.320115 0.590687 O\n0.684477 0.320115 0.590687 O\n0.312224 0.336832 0.257649 O\n0.687776 0.336832 0.257649 O\n0.500000 0.434672 0.806378 O\n0.000000 0.429611 0.723988 O\n0.500000 0.442859 0.467713 O\n0.000000 0.432659 0.388549 O\n0.500000 0.448413 0.132603 O\n0.000000 0.418135 0.060418 O\n0.500000 0.575759 0.944387 O\n0.000000 0.553457 0.867903 O\n0.500000 0.565778 0.611518 O\n0.000000 0.566062 0.528975 O\n0.500000 0.580501 0.274087 O\n0.000000 0.557692 0.198723 O\n0.816405 0.676497 0.745005 O\n0.183595 0.676497 0.745005 O\n0.815409 0.680105 0.403507 O\n0.184591 0.680105 0.403507 O\n0.812692 0.663788 0.072398 O\n0.187308 0.663788 0.072398 O\n0.500000 0.855724 0.820964 O\n0.500000 0.849041 0.495667 O\n0.500000 0.832899 0.157600 O\n0.500000 0.865319 0.679179 O\n0.500000 0.867954 0.354761 O\n0.500000 0.840250 0.018995 O\n0.000000 0.933815 0.901498 O\n0.000000 0.914508 0.569402 O\n0.000000 0.934984 0.255779 O\n",
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],
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"density_atomic": 0.07814407938070751,
"volume": 959.7656098117174,
"volume_molar": 7.706458131857866,
"formula_full": "Na15 Mn6 P6 C6 O42",
"formula_reduced": "Na5Mn2P2(CO7)2",
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"energy": -545.89480299,
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"spacegroup": 6
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{
"id": "mp-1199284",
"created_at": "2022-09-04T14:46:35.766721Z",
"structure_string": "Gd16 Ga4 Sb4 S36\n1.0\n0.000000 -6.993323 -7.101640\n0.000000 -6.993323 7.101640\n-13.643585 0.000000 0.000000\nGd Ga Sb S\n16 4 4 36\ndirect\n0.127621 0.090954 0.814101 Gd\n0.909046 0.872379 0.185899 Gd\n0.627621 0.590954 0.685899 Gd\n0.409046 0.372379 0.314101 Gd\n0.335962 0.320426 0.600967 Gd\n0.679574 0.664038 0.399033 Gd\n0.835962 0.820426 0.899033 Gd\n0.179574 0.164038 0.100967 Gd\n0.625496 0.043008 0.681612 Gd\n0.956992 0.374504 0.318388 Gd\n0.125496 0.543008 0.818388 Gd\n0.456992 0.874504 0.181612 Gd\n0.449671 0.327477 0.896180 Gd\n0.672523 0.550329 0.103820 Gd\n0.949671 0.827477 0.603820 Gd\n0.172523 0.050329 0.396180 Gd\n0.385995 0.824132 0.907812 Ga\n0.175868 0.614005 0.092188 Ga\n0.885995 0.324132 0.592188 Ga\n0.675868 0.114005 0.407812 Ga\n0.328704 0.831737 0.612988 Sb\n0.168263 0.671296 0.387012 Sb\n0.828704 0.331737 0.887012 Sb\n0.668263 0.171296 0.112988 Sb\n0.164426 0.015369 0.599411 S\n0.984631 0.835574 0.400589 S\n0.664426 0.515369 0.900589 S\n0.484631 0.335574 0.099411 S\n0.664952 0.146493 0.918727 S\n0.853507 0.335048 0.081273 S\n0.164952 0.646493 0.581273 S\n0.353507 0.835048 0.418727 S\n0.204830 0.817974 0.802218 S\n0.182026 0.795170 0.197782 S\n0.704830 0.317974 0.697782 S\n0.682026 0.295170 0.302218 S\n0.574740 0.821505 0.809628 S\n0.178495 0.425260 0.190372 S\n0.074740 0.321505 0.690372 S\n0.678495 0.925260 0.309628 S\n0.871964 0.128036 0.500000 S\n0.371964 0.628036 -0.000000 S\n0.491223 0.118638 0.507752 S\n0.881362 0.508777 0.492248 S\n0.991223 0.618638 0.992248 S\n0.381362 0.008777 0.007752 S\n0.680278 0.813720 0.567851 S\n0.186280 0.319722 0.432149 S\n0.180278 0.313720 0.932149 S\n0.686280 0.819722 0.067851 S\n0.881376 0.003933 0.750985 S\n0.996067 0.118624 0.249015 S\n0.381376 0.503933 0.749015 S\n0.496067 0.618624 0.250985 S\n0.500158 0.499842 0.500000 S\n0.000158 0.999842 -0.000000 S\n0.390245 0.141455 0.754120 S\n0.858545 0.609755 0.245880 S\n0.890245 0.641455 0.745880 S\n0.358545 0.109755 0.254120 S\n",
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],
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"volume": 1355.191712227409,
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"formula_full": "Gd16 Ga4 Sb4 S36",
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"energy": -513.4870429399999,
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"spacegroup": 41
},
{
"id": "mp-754497",
"created_at": "2022-09-04T14:46:53.837813Z",
"structure_string": "Mn6 O10 F2\n1.0\n3.016235 0.000000 0.000000\n0.000000 6.429207 0.000000\n0.000000 3.207466 9.654072\nMn O F\n6 10 2\ndirect\n0.000000 0.992987 0.014325 Mn\n0.500000 0.813191 0.339547 Mn\n0.500000 0.501016 0.999468 Mn\n0.000000 0.664827 0.667967 Mn\n0.000000 0.347913 0.328415 Mn\n0.500000 0.173704 0.652220 Mn\n0.500000 0.933186 0.136718 O\n0.000000 0.305521 0.998897 O\n0.000000 0.696819 0.998544 O\n0.000000 0.359146 0.666073 O\n0.500000 0.735215 0.538952 O\n0.500000 0.397501 0.201807 O\n0.500000 0.268889 0.457046 O\n0.500000 0.602293 0.795391 O\n0.000000 0.974567 0.666779 O\n0.000000 0.635483 0.335110 O\n0.000000 0.031898 0.333849 F\n0.500000 0.065846 0.868892 F\n",
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"formula_full": "Mn6 O10 F2",
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{
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{
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"formula_full": "Li4 Mn2 O2 F6",
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{
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{
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"structure_string": "Li8 V8 O8 F16\n1.0\n5.475832 0.000000 0.000000\n-0.061132 8.972662 0.000000\n-0.035431 -0.068358 10.129304\nLi V O F\n8 8 8 16\ndirect\n0.468169 0.419662 0.210268 Li\n0.964211 0.589831 0.212064 Li\n0.965384 0.079552 0.285208 Li\n0.451656 0.907624 0.293461 Li\n0.529534 0.078530 0.696222 Li\n0.034409 0.922679 0.695782 Li\n0.039354 0.415077 0.792998 Li\n0.538258 0.576089 0.808503 Li\n0.750529 0.905700 0.011296 V\n0.740174 0.261057 0.012341 V\n0.233635 0.739190 0.011866 V\n0.254213 0.095001 0.011137 V\n0.767052 0.418766 0.495943 V\n0.730551 0.762201 0.491232 V\n0.258987 0.246801 0.492314 V\n0.243938 0.585080 0.497466 V\n0.908350 0.086465 0.090820 O\n0.404449 0.914607 0.091656 O\n0.431529 0.246615 0.095047 O\n0.924434 0.753787 0.092543 O\n0.418466 0.745229 0.417704 O\n0.425316 0.416405 0.409098 O\n0.902423 0.591220 0.404683 O\n0.078594 0.407685 0.597697 O\n0.813690 0.418122 0.145849 F\n0.311066 0.589331 0.149802 F\n0.795226 0.919792 0.355193 F\n0.305380 0.083657 0.363289 F\n0.937992 0.259761 0.386921 F\n0.588719 0.580691 0.618585 F\n0.594360 0.247128 0.592743 F\n0.065625 0.736944 0.610931 F\n0.704484 0.918254 0.632743 F\n0.195525 0.091272 0.632382 F\n0.706817 0.409840 0.867225 F\n0.206785 0.580131 0.872527 F\n0.078440 0.236840 0.892287 F\n0.571473 0.764143 0.889871 F\n0.580944 0.086007 0.886248 F\n0.079855 0.913235 0.886049 F\n",
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}