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{
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{
"id": "mp-12904",
"created_at": "2022-09-04T14:41:18.031851Z",
"structure_string": "Ho2 Ag2 Te4\n1.0\n7.098014 0.000000 0.000000\n0.000000 7.098014 0.000000\n0.000000 0.000000 4.721850\nHo Ag Te\n2 2 4\ndirect\n0.500000 0.000000 0.191376 Ho\n0.000000 0.500000 0.808624 Ho\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.201589 0.298411 0.290865 Te\n0.701589 0.201589 0.709135 Te\n0.798411 0.701589 0.290865 Te\n0.298411 0.798411 0.709135 Te\n",
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"formula_full": "Ho2 Ag2 Te4",
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{
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"structure_string": "Li2 Fe2 Co2 O8\n1.0\n-2.961090 1.708090 4.744659\n-2.961090 5.042671 0.028850\n-2.961090 -1.708090 -4.744659\nLi Fe Co O\n2 2 2 8\ndirect\n0.750000 0.119552 0.630448 Li\n0.250000 0.880448 0.369552 Li\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.538469 0.746872 0.791598 O\n0.961531 0.746872 0.214658 O\n0.983258 0.287738 0.229004 O\n0.516742 0.754255 0.229004 O\n0.483258 0.245745 0.770996 O\n0.016742 0.712262 0.770996 O\n0.038469 0.253128 0.785342 O\n0.461531 0.253128 0.208402 O\n",
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"volume": 141.40078832788487,
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"formula_full": "Li2 Fe2 Co2 O8",
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"formula_anonymous": "ABCD4",
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},
{
"id": "mp-1075500",
"created_at": "2022-09-04T14:41:18.035868Z",
"structure_string": "Mg10 Si12\n1.0\n5.480010 0.000000 0.000000\n0.223872 5.733971 0.000000\n0.340471 0.031517 12.765235\nMg Si\n10 12\ndirect\n0.780384 0.848069 0.051093 Mg\n0.772778 0.343403 0.449392 Mg\n0.561022 0.094113 0.649896 Mg\n0.278382 0.079977 0.423245 Mg\n0.263768 0.101210 0.074614 Mg\n0.414582 0.766465 0.847412 Mg\n0.055144 0.850350 0.618257 Mg\n0.249649 0.579522 0.387210 Mg\n0.308237 0.598123 0.115602 Mg\n0.610567 0.251167 0.886771 Mg\n0.093777 0.468491 0.927383 Si\n0.799742 0.355393 0.074659 Si\n0.780769 0.847156 0.437436 Si\n0.477678 0.612567 0.585180 Si\n0.906368 0.823738 0.833811 Si\n0.007466 0.886511 0.250805 Si\n0.537056 0.288939 0.252880 Si\n0.774849 0.515091 0.716415 Si\n0.149763 0.171732 0.791844 Si\n0.987512 0.319430 0.248004 Si\n0.571343 0.859435 0.262850 Si\n0.119165 0.339116 0.611611 Si\n",
"nsites": 22,
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"formula_full": "Mg10 Si12",
"formula_reduced": "Mg5Si6",
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},
{
"id": "mp-1217277",
"created_at": "2022-09-04T14:41:18.040169Z",
"structure_string": "Ti16 Fe4 Ni4\n1.0\n0.000000 5.632571 5.632571\n5.632571 0.000000 5.632571\n5.632571 5.632571 0.000000\nTi Fe Ni\n16 4 4\ndirect\n0.374396 0.875201 0.875201 Ti\n0.875201 0.374396 0.875201 Ti\n0.875201 0.875201 0.374396 Ti\n0.875201 0.875201 0.875201 Ti\n0.058446 0.058446 0.441554 Ti\n0.441554 0.441554 0.058446 Ti\n0.058446 0.441554 0.058446 Ti\n0.441554 0.058446 0.441554 Ti\n0.441554 0.058446 0.058446 Ti\n0.058446 0.441554 0.441554 Ti\n0.684642 0.684642 0.315358 Ti\n0.315358 0.315358 0.684642 Ti\n0.684642 0.315358 0.684642 Ti\n0.315358 0.684642 0.315358 Ti\n0.315358 0.684642 0.684642 Ti\n0.684642 0.315358 0.315358 Ti\n0.014820 0.661727 0.661727 Fe\n0.661727 0.014820 0.661727 Fe\n0.661727 0.661727 0.014820 Fe\n0.661727 0.661727 0.661727 Fe\n0.723316 0.092228 0.092228 Ni\n0.092228 0.723316 0.092228 Ni\n0.092228 0.092228 0.723316 Ni\n0.092228 0.092228 0.092228 Ni\n",
"nsites": 24,
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"elements": [
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"Fe",
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],
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"density": 5.687083153590364,
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"formula_full": "Ti16 Fe4 Ni4",
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"formula_anonymous": "ABC4",
"energy": -189.64679471,
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"spacegroup": 216
},
{
"id": "mp-1664613",
"created_at": "2022-09-04T14:41:18.046432Z",
"structure_string": "Li8 Ti12 Co4 O32\n1.0\n5.945480 0.000148 -0.000515\n2.972036 5.148652 9.767537\n-0.000218 -10.297185 -0.000018\nLi Ti Co O\n8 12 4 32\ndirect\n0.055298 0.889541 0.611551 Li\n0.555046 0.889765 0.111508 Li\n0.805131 0.389881 0.528228 Li\n0.304636 0.390649 0.028473 Li\n0.000686 0.998800 0.999162 Li\n0.500694 0.998865 0.499325 Li\n0.250230 0.498991 0.750023 Li\n0.750267 0.498737 0.249567 Li\n0.145907 0.215067 0.191887 Ti\n0.645820 0.215299 0.691830 Ti\n0.392391 0.215243 0.439400 Ti\n0.892014 0.216302 0.939016 Ti\n0.639463 0.214958 0.191858 Ti\n0.139253 0.215071 0.691671 Ti\n0.395600 0.715457 0.773143 Ti\n0.896072 0.714900 0.273529 Ti\n0.642185 0.715794 0.526461 Ti\n0.142257 0.715627 0.026480 Ti\n0.888843 0.715649 0.773360 Ti\n0.389258 0.714841 0.273441 Ti\n0.254853 0.490594 0.414422 Co\n0.003850 0.990492 0.326485 Co\n0.752037 0.495847 0.914093 Co\n0.501718 0.996663 0.831581 Co\n0.447818 0.104527 0.218937 O\n0.947630 0.104634 0.719125 O\n0.697733 0.604511 0.635571 O\n0.197537 0.604713 0.135605 O\n0.342342 0.315304 0.657767 O\n0.842640 0.314894 0.157278 O\n0.592487 0.815113 0.406903 O\n0.092582 0.815037 0.907619 O\n0.933708 0.607396 0.382436 O\n0.433181 0.606923 0.882701 O\n0.196503 0.606937 0.645426 O\n0.696793 0.606192 0.144812 O\n0.683653 0.107487 0.474586 O\n0.184203 0.106515 0.974410 O\n0.458371 0.607592 0.382541 O\n0.959491 0.607063 0.882786 O\n0.946535 0.107165 0.212023 O\n0.446703 0.106386 0.711170 O\n0.209113 0.107335 0.474583 O\n0.709377 0.106482 0.974476 O\n0.112256 0.328677 0.405442 O\n0.611543 0.327807 0.905345 O\n0.335707 0.328694 0.182062 O\n0.835764 0.328404 0.681884 O\n0.559341 0.328680 0.405417 O\n0.060330 0.327969 0.905382 O\n0.362210 0.828095 0.672756 O\n0.862189 0.828641 0.173044 O\n0.586136 0.827904 0.896633 O\n0.085475 0.828821 0.396510 O\n0.809740 0.828086 0.672691 O\n0.309262 0.828654 0.173125 O\n",
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"elements": [
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"Co",
"O"
],
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"density_atomic": 0.09364540634988437,
"volume": 598.0005019228489,
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"formula_full": "Li8 Ti12 Co4 O32",
"formula_reduced": "Li2Ti3CoO8",
"formula_anonymous": "AB2C3D8",
"energy": -460.73701667,
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"updated_at": "2021-11-28T01:35:14.811000Z",
"spacegroup": 8
},
{
"id": "mp-12119",
"created_at": "2022-09-04T14:41:18.061968Z",
"structure_string": "Cs1 Fe2 Sb2\n1.0\n-1.844891 1.844891 9.445625\n1.844891 -1.844891 9.445625\n1.844891 1.844891 -9.445625\nCs Fe Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cs\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.651491 0.651491 0.000000 Sb\n0.348509 0.348509 0.000000 Sb\n",
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],
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"density": 6.302887245986857,
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"volume": 128.59737851206887,
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"formula_full": "Cs1 Fe2 Sb2",
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"formula_anonymous": "AB2C2",
"energy": -26.63616834,
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"spacegroup": 139
},
{
"id": "mp-1272663",
"created_at": "2022-09-04T14:41:18.063735Z",
"structure_string": "Sr6 Co2 Ru2 O12\n1.0\n4.790532 2.773946 3.653779\n-4.908948 2.803646 3.791304\n-0.034027 -5.657951 3.786265\nSr Co Ru O\n6 2 2 12\ndirect\n0.613364 0.888073 0.253687 Sr\n0.885825 0.248866 0.612571 Sr\n0.248767 0.613350 0.887072 Sr\n0.114358 0.752435 0.388145 Sr\n0.747918 0.386427 0.112916 Sr\n0.386906 0.112832 0.747225 Sr\n0.749740 0.742774 0.759560 Co\n0.243451 0.257653 0.241032 Co\n0.500836 0.499919 0.499044 Ru\n0.000529 0.998813 0.999823 Ru\n0.532775 0.213835 0.402075 O\n0.217572 0.413966 0.544851 O\n0.404637 0.539583 0.213296 O\n0.032924 0.902494 0.713319 O\n0.903883 0.712363 0.039251 O\n0.717015 0.048827 0.916957 O\n0.468828 0.786936 0.596813 O\n0.783624 0.584830 0.453998 O\n0.597543 0.462219 0.785912 O\n0.967779 0.096069 0.287318 O\n0.098890 0.286208 0.961353 O\n0.282835 0.951528 0.083781 O\n",
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"formula_full": "Sr6 Co2 Ru2 O12",
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{
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"created_at": "2022-09-04T14:41:18.067958Z",
"structure_string": "K2 Fe1 Hg1 F6\n1.0\n6.337442 0.000000 0.000000\n3.168721 5.488385 0.000000\n3.168721 1.829462 5.174499\nK Fe Hg F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Hg\n0.218820 0.781180 0.218820 F\n0.781180 0.781180 0.218820 F\n0.781180 0.218820 0.781180 F\n0.781180 0.218820 0.218820 F\n0.218820 0.781180 0.781180 F\n0.218820 0.218820 0.781180 F\n",
"nsites": 10,
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"Hg",
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"volume": 179.98108839467758,
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"formula_full": "K2 Fe1 Hg1 F6",
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{
"id": "mp-771263",
"created_at": "2022-09-04T14:41:18.074324Z",
"structure_string": "Li12 V4 Si4 B4 O28\n1.0\n0.188003 -0.000003 5.110311\n16.702524 -0.000190 0.714427\n-0.000074 6.431851 -0.000002\nLi V Si B O\n12 4 4 4 28\ndirect\n0.756828 0.053348 0.250005 Li\n0.757391 0.553382 0.250002 Li\n0.242835 0.446639 0.750010 Li\n0.242806 0.946626 0.750002 Li\n0.237411 0.115897 0.994562 Li\n0.237867 0.615922 0.994495 Li\n0.237369 0.115857 0.505539 Li\n0.237863 0.615920 0.505476 Li\n0.762567 0.384112 0.494521 Li\n0.762253 0.884024 0.494701 Li\n0.762613 0.384122 0.005518 Li\n0.762266 0.884030 0.005292 Li\n0.795241 0.662566 0.749988 V\n0.204866 0.337525 0.249951 V\n0.795248 0.162429 0.750010 V\n0.204514 0.837459 0.250005 V\n0.730701 0.213431 0.250009 Si\n0.730540 0.713477 0.249993 Si\n0.269584 0.286486 0.749979 Si\n0.269214 0.786541 0.749996 Si\n0.721327 0.019114 0.749995 B\n0.721186 0.519143 0.749997 B\n0.278991 0.480896 0.250001 B\n0.278515 0.980853 0.250001 B\n0.356192 0.056109 0.250013 O\n0.356625 0.556166 0.249986 O\n0.643593 0.443896 0.750028 O\n0.643463 0.943883 0.749991 O\n0.976847 0.042759 0.749978 O\n0.976671 0.542837 0.750001 O\n0.023467 0.457241 0.250020 O\n0.022995 0.957182 0.249993 O\n0.532727 0.087005 0.750016 O\n0.532651 0.587061 0.749954 O\n0.467474 0.412986 0.249977 O\n0.467017 0.912948 0.250004 O\n0.415087 0.238914 0.249942 O\n0.414861 0.738818 0.250001 O\n0.585188 0.261163 0.750050 O\n0.584968 0.761215 0.749966 O\n0.131894 0.200646 0.750025 O\n0.131951 0.700602 0.750004 O\n0.868267 0.299344 0.250077 O\n0.867823 0.799390 0.249980 O\n0.822866 0.154682 0.055175 O\n0.822620 0.654739 0.055067 O\n0.822789 0.154678 0.444854 O\n0.822661 0.654739 0.444900 O\n0.177565 0.345313 0.555113 O\n0.177105 0.845287 0.555115 O\n0.177499 0.345307 0.944839 O\n0.177139 0.845289 0.944885 O\n",
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"elements": [
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],
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"density": 2.6981344297641083,
"density_atomic": 0.09486846541571614,
"volume": 548.1273442353538,
"volume_molar": 6.34788465651976,
"formula_full": "Li12 V4 Si4 B4 O28",
"formula_reduced": "Li3VSiBO7",
"formula_anonymous": "ABCD3E7",
"energy": -385.92841162,
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{
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{
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"structure_string": "Ce9 Pt6\n1.0\n6.119325 -4.478657 0.000000\n6.119325 4.478657 0.000000\n2.841452 0.000000 7.030694\nCe Pt\n9 6\ndirect\n0.000000 0.000000 0.000000 Ce\n0.207052 0.207052 0.207052 Ce\n0.792948 0.792948 0.792948 Ce\n0.388973 0.661249 0.167101 Ce\n0.661249 0.167101 0.388973 Ce\n0.167101 0.388973 0.661249 Ce\n0.611027 0.338751 0.832899 Ce\n0.338751 0.832899 0.611027 Ce\n0.832899 0.611027 0.338751 Ce\n0.044920 0.841083 0.406146 Pt\n0.841083 0.406146 0.044920 Pt\n0.406146 0.044920 0.841083 Pt\n0.955080 0.158917 0.593854 Pt\n0.158917 0.593854 0.955080 Pt\n0.593854 0.955080 0.158917 Pt\n",
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}