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{
"id": "mp-1244981",
"created_at": "2022-09-04T14:42:09.362257Z",
"structure_string": "Al40 O60\n1.0\n10.144626 0.210893 0.739507\n0.199297 10.433573 0.168236\n0.768376 0.180047 10.593788\nAl O\n40 60\ndirect\n0.302365 0.644094 0.314561 Al\n0.437914 0.027219 0.535877 Al\n0.639057 0.646803 0.660588 Al\n0.893892 0.764680 0.927001 Al\n0.452028 0.873740 0.787942 Al\n0.915162 0.760033 0.688851 Al\n0.364263 0.322098 0.469878 Al\n0.111289 0.977508 0.953963 Al\n0.259031 0.768335 0.998984 Al\n0.836405 0.448296 0.553165 Al\n0.808487 0.760801 0.296760 Al\n0.714298 0.274409 0.109044 Al\n0.950392 0.107344 0.295361 Al\n0.414258 0.779046 0.482316 Al\n0.181232 0.802772 0.691717 Al\n0.064378 0.227943 0.050418 Al\n0.934459 0.393357 0.895872 Al\n0.674637 0.245121 0.408570 Al\n0.667065 0.976583 0.349858 Al\n0.406905 0.285983 0.064966 Al\n0.288192 0.172729 0.271161 Al\n0.833920 0.002848 0.086425 Al\n0.548037 0.794365 0.015279 Al\n0.299288 0.887343 0.212373 Al\n0.120959 0.528602 0.559172 Al\n0.995265 0.212862 0.500124 Al\n0.737945 0.942645 0.582022 Al\n0.457945 0.557230 0.945010 Al\n0.610458 0.513445 0.368381 Al\n0.728534 0.610596 0.071927 Al\n0.199280 0.483310 0.022757 Al\n0.673314 0.396631 0.860027 Al\n0.253249 0.457505 0.736993 Al\n0.110551 0.408724 0.328590 Al\n0.139191 0.231463 0.748962 Al\n0.028390 0.642137 0.153891 Al\n0.445471 0.181879 0.785658 Al\n0.145479 0.937765 0.464563 Al\n0.523970 0.052276 0.042814 Al\n0.752823 0.201893 0.697451 Al\n0.751937 0.898269 0.206516 O\n0.543028 0.936094 0.904498 O\n0.490902 0.757576 0.643810 O\n0.589217 0.538590 0.798401 O\n0.088377 0.382158 0.969043 O\n0.084034 0.165661 0.620617 O\n0.361177 0.155452 0.467776 O\n0.827356 0.316940 0.783358 O\n0.986249 0.073939 0.133234 O\n0.300451 0.717051 0.162241 O\n0.443576 0.029643 0.706329 O\n0.990955 0.040382 0.440860 O\n0.796312 0.043459 0.683916 O\n0.798335 0.277004 0.530941 O\n0.504846 0.912281 0.410683 O\n0.551828 0.618720 0.063328 O\n0.762863 0.861994 0.435313 O\n0.884342 0.275298 0.034204 O\n0.786444 0.492071 0.946293 O\n0.453739 0.168627 0.183284 O\n0.900000 0.654675 0.061991 O\n0.216828 0.865326 0.839117 O\n0.143482 0.651266 0.007076 O\n0.589991 0.339114 0.011623 O\n0.291147 0.903513 0.575703 O\n0.193047 0.634763 0.668659 O\n0.694040 0.545622 0.514891 O\n0.088199 0.486022 0.184109 O\n0.307286 0.274850 0.748225 O\n0.421181 0.737235 0.911976 O\n0.770117 0.122712 0.305998 O\n0.358537 0.451661 0.074496 O\n0.168429 0.559765 0.390521 O\n0.076609 0.403603 0.746842 O\n0.721113 0.771297 0.981405 O\n0.267365 0.799775 0.382136 O\n0.692533 0.358431 0.262364 O\n0.276262 0.434445 0.569537 O\n0.213122 0.920013 0.068500 O\n0.454040 0.625302 0.392344 O\n0.979325 0.741256 0.279379 O\n0.217639 0.228479 0.124326 O\n0.946686 0.917811 0.969353 O\n0.594395 0.267694 0.753283 O\n0.008490 0.404155 0.498843 O\n0.225814 0.018047 0.311650 O\n0.015703 0.255939 0.327841 O\n0.535304 0.360433 0.454538 O\n0.319840 0.510458 0.865115 O\n0.048462 0.852175 0.601930 O\n0.852563 0.550210 0.684446 O\n0.740311 0.787874 0.670263 O\n0.713322 0.624732 0.258646 O\n0.470492 0.907296 0.137937 O\n0.428421 0.161026 0.950109 O\n0.106786 0.137741 0.896706 O\n0.948176 0.622479 0.582744 O\n0.622996 0.078548 0.502837 O\n0.268150 0.328972 0.339417 O\n0.693278 0.102248 0.060233 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.037864867553346,
"density_atomic": 0.08971273384846919,
"volume": 1114.6689629245575,
"volume_molar": 6.712693395534908,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -745.91467548,
"energy_per_atom": -7.4591467548,
"energy_above_hull": null,
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"energy_uncorrected": -718.01467548,
"band_gap": 2.0628,
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"updated_at": "2021-11-28T01:35:37.483000Z",
"spacegroup": 1
},
{
"id": "mp-1662701",
"created_at": "2022-09-04T14:42:09.369374Z",
"structure_string": "Li28 Ni4 O16 F8\n1.0\n2.536855 1.578582 4.889426\n-8.097481 1.238034 5.276640\n-0.287383 -10.056822 0.359334\nLi Ni O F\n28 4 16 8\ndirect\n0.308845 0.977063 0.218228 Li\n0.805955 0.472642 0.213524 Li\n0.103317 0.264290 0.743771 Li\n0.607995 0.760510 0.747725 Li\n0.122675 0.228957 0.386211 Li\n0.620125 0.722755 0.381760 Li\n0.775167 0.047660 0.147799 Li\n0.252549 0.542991 0.137707 Li\n0.674415 0.969869 0.436014 Li\n0.169948 0.473047 0.435039 Li\n0.425955 0.241933 0.960156 Li\n0.938374 0.751901 0.973086 Li\n0.998211 0.016633 0.671346 Li\n0.496189 0.511423 0.667074 Li\n0.542568 0.758140 0.076052 Li\n0.054822 0.258744 0.070762 Li\n0.277924 0.001344 0.517875 Li\n0.785619 0.501464 0.523720 Li\n0.402136 0.999533 0.919802 Li\n0.886879 0.512470 0.904878 Li\n0.896057 0.749709 0.614248 Li\n0.398362 0.248351 0.616413 Li\n0.036505 0.791316 0.283238 Li\n0.531630 0.294200 0.283156 Li\n0.620841 0.012435 0.745192 Li\n0.134274 0.512006 0.747834 Li\n0.240127 0.760004 0.854368 Li\n0.743743 0.262597 0.859192 Li\n0.489274 0.500606 0.945633 Ni\n0.758549 0.237339 0.504023 Ni\n0.985611 0.002091 0.934121 Ni\n0.261745 0.736778 0.505240 Ni\n0.849950 0.363203 0.389021 O\n0.354111 0.861193 0.388921 O\n0.397879 0.360919 0.797041 O\n0.892569 0.865168 0.787884 O\n0.258490 0.895187 0.028997 O\n0.786655 0.400971 0.018422 O\n0.082104 0.163547 0.564042 O\n0.583020 0.662643 0.565372 O\n0.112135 0.153198 0.889519 O\n0.610114 0.658778 0.902066 O\n0.947516 0.825603 0.458580 O\n0.444329 0.328438 0.461083 O\n0.680524 0.089680 0.947046 O\n0.176600 0.593441 0.934872 O\n0.155892 0.601882 0.596781 O\n0.653930 0.102285 0.596245 O\n0.587961 0.081737 0.274681 F\n0.081828 0.578628 0.271568 F\n0.829049 0.849381 0.124434 F\n0.347554 0.348150 0.114200 F\n0.553448 0.622356 0.205533 F\n0.068247 0.133466 0.211221 F\n0.350158 0.917429 0.727626 F\n0.849556 0.421911 0.719665 F\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 2.584387513840297,
"density_atomic": 0.10411651513994952,
"volume": 537.8589546982714,
"volume_molar": 5.784039882534739,
"formula_full": "Li28 Ni4 O16 F8",
"formula_reduced": "Li7Ni(O2F)2",
"formula_anonymous": "AB2C4D7",
"energy": -290.51740047,
"energy_per_atom": -5.187810722678571,
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"energy_uncorrected": -265.66540047,
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"updated_at": "2021-11-28T01:35:39.697000Z",
"spacegroup": 1
},
{
"id": "mp-1639651",
"created_at": "2022-09-04T14:42:09.375422Z",
"structure_string": "Li8 Co10 Sn2 O24\n1.0\n2.544125 4.433607 -0.442869\n4.574458 -0.699509 9.762911\n7.497769 -4.331624 -0.011133\nLi Co Sn O\n8 10 2 24\ndirect\n0.037642 0.745639 0.463706 Li\n0.534266 0.740376 0.950134 Li\n0.464132 0.256077 0.703212 Li\n0.953288 0.256321 0.198766 Li\n0.543658 0.744055 0.295570 Li\n0.048992 0.741326 0.796499 Li\n0.958053 0.257658 0.543341 Li\n0.453610 0.255257 0.038886 Li\n0.750316 0.501294 0.583746 Co\n0.247789 0.496527 0.081285 Co\n0.501178 0.000135 0.168335 Co\n0.000239 0.999578 0.664747 Co\n0.000740 0.000600 0.332367 Co\n0.251057 0.501224 0.748579 Co\n0.749296 0.498968 0.253250 Co\n0.248026 0.499794 0.416159 Co\n0.742125 0.503050 0.913180 Co\n0.500427 0.998884 0.836932 Co\n0.000834 0.999557 0.000032 Sn\n0.500615 0.000629 0.501224 Sn\n0.908229 0.599702 0.696681 O\n0.413548 0.595217 0.204443 O\n0.593750 0.402670 0.795384 O\n0.077402 0.400246 0.307071 O\n0.340223 0.108104 0.949165 O\n0.839923 0.108319 0.443875 O\n0.661996 0.892414 0.056717 O\n0.161720 0.892920 0.551327 O\n0.325422 0.113298 0.624494 O\n0.802774 0.107280 0.123943 O\n0.198443 0.892551 0.231570 O\n0.678631 0.887177 0.736485 O\n0.825010 0.112305 0.764926 O\n0.302964 0.107390 0.269799 O\n0.698547 0.893431 0.376682 O\n0.178851 0.886796 0.876936 O\n0.097161 0.403883 0.626945 O\n0.626111 0.395054 0.134171 O\n0.629312 0.395405 0.475701 O\n0.127025 0.393205 0.971514 O\n0.401914 0.597624 0.529594 O\n0.871968 0.601909 0.034268 O\n0.869223 0.606349 0.370319 O\n0.383570 0.609801 0.858039 O\n",
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"elements": [
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"Co",
"Sn",
"O"
],
"chemical_system": "Co-Li-O-Sn",
"density": 4.791592676161938,
"density_atomic": 0.10026715210705872,
"volume": 438.8276626528663,
"volume_molar": 6.006095349721264,
"formula_full": "Li8 Co10 Sn2 O24",
"formula_reduced": "Li4Co5SnO12",
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"energy": -285.8226933,
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"updated_at": "2021-11-28T01:35:45.241000Z",
"spacegroup": 1
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{
"id": "mp-1022685",
"created_at": "2022-09-04T14:42:09.390388Z",
"structure_string": "Y2 Mg12 Mo2\n1.0\n5.070925 0.000000 0.000000\n0.000000 6.055203 0.000000\n0.000000 0.000000 11.631133\nY Mg Mo\n2 12 2\ndirect\n0.500000 0.000000 0.176347 Y\n0.500000 0.500000 0.676347 Y\n0.500000 0.250628 0.424990 Mg\n0.500000 0.749372 0.424990 Mg\n0.000000 0.737645 0.081219 Mg\n0.000000 0.262355 0.081219 Mg\n0.000000 0.000000 0.337191 Mg\n0.000000 0.500000 0.309071 Mg\n0.500000 0.750628 0.924990 Mg\n0.500000 0.249372 0.924990 Mg\n0.000000 0.237645 0.581219 Mg\n0.000000 0.762355 0.581219 Mg\n0.000000 0.500000 0.837191 Mg\n0.000000 0.000000 0.809071 Mg\n0.500000 0.500000 0.164968 Mo\n0.500000 0.000000 0.664968 Mo\n",
"nsites": 16,
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"elements": [
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"Mg",
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],
"chemical_system": "Mg-Mo-Y",
"density": 3.0749896275878195,
"density_atomic": 0.04480041800276195,
"volume": 357.1395248815223,
"volume_molar": 13.442153061225309,
"formula_full": "Y2 Mg12 Mo2",
"formula_reduced": "YMg6Mo",
"formula_anonymous": "ABC6",
"energy": -50.33037513,
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"spacegroup": 38
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{
"id": "mp-1198518",
"created_at": "2022-09-04T14:42:09.420630Z",
"structure_string": "Er22 Al4 Ge16\n1.0\n-5.474993 5.474993 8.075010\n5.474993 -5.474993 8.075010\n5.474993 5.474993 -8.075010\nEr Al Ge\n22 4 16\ndirect\n0.664940 0.664940 0.000000 Er\n0.335060 0.335060 0.000000 Er\n0.176069 0.176069 0.352139 Er\n0.823931 0.823931 0.647861 Er\n0.176069 0.823931 0.000000 Er\n0.823931 0.176069 0.000000 Er\n0.809986 0.061910 0.251923 Er\n0.809986 0.558063 0.748077 Er\n0.061910 0.809986 0.251923 Er\n0.558063 0.809986 0.748077 Er\n0.190014 0.938090 0.748077 Er\n0.190014 0.441937 0.251923 Er\n0.938090 0.190014 0.748077 Er\n0.441937 0.190014 0.251923 Er\n0.601947 0.931529 0.329582 Er\n0.601947 0.272365 0.670418 Er\n0.931529 0.601947 0.329582 Er\n0.272365 0.601947 0.670418 Er\n0.398053 0.068471 0.670418 Er\n0.398053 0.727635 0.329582 Er\n0.068471 0.398053 0.670418 Er\n0.727635 0.398053 0.329582 Er\n0.378256 0.378256 0.756513 Al\n0.621744 0.621744 0.243487 Al\n0.378256 0.621744 0.000000 Al\n0.621744 0.378256 0.000000 Al\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.881886 0.881886 0.000000 Ge\n0.118114 0.118114 0.000000 Ge\n0.355915 0.000000 0.355915 Ge\n0.644085 0.000000 0.644085 Ge\n0.000000 0.644085 0.644085 Ge\n0.000000 0.355915 0.355915 Ge\n0.881871 0.881871 0.411937 Ge\n0.469933 0.469933 0.588063 Ge\n0.881871 0.469933 0.000000 Ge\n0.469933 0.881871 0.000000 Ge\n0.118129 0.118129 0.588063 Ge\n0.530067 0.530067 0.411937 Ge\n0.118129 0.530067 0.000000 Ge\n0.530067 0.118129 0.000000 Ge\n",
"nsites": 42,
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"Al",
"Ge"
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"volume": 968.211410728517,
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"formula_full": "Er22 Al4 Ge16",
"formula_reduced": "Er11(AlGe4)2",
"formula_anonymous": "A2B8C11",
"energy": -223.11071607,
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"updated_at": "2021-11-28T01:35:44.510000Z",
"spacegroup": 139
},
{
"id": "mp-978552",
"created_at": "2022-09-04T14:42:09.495346Z",
"structure_string": "Si1 Rh3\n1.0\n-1.933568 1.933568 3.669344\n1.933568 -1.933568 3.669344\n1.933568 1.933568 -3.669344\nSi Rh\n1 3\ndirect\n0.000000 0.000000 0.000000 Si\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
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"volume": 54.87408858196764,
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"formula_full": "Si1 Rh3",
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"energy": -28.88345452,
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{
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