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{
"id": "mp-1183550",
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{
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"formula_full": "Ce8 Zr4 Se20",
"formula_reduced": "Ce2ZrSe5",
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"updated_at": "2021-11-28T01:36:36.980000Z",
"spacegroup": 62
},
{
"id": "mp-1195734",
"created_at": "2022-09-04T14:44:23.000873Z",
"structure_string": "Ba8 U4 Cr4 Te28\n1.0\n6.205834 0.000000 0.000000\n0.000000 12.666519 0.000000\n0.000000 0.000000 18.884196\nBa U Cr Te\n8 4 4 28\ndirect\n0.250000 0.323080 0.941915 Ba\n0.250000 0.823080 0.558085 Ba\n0.750000 0.676920 0.058085 Ba\n0.750000 0.176920 0.441915 Ba\n0.250000 0.445712 0.277065 Ba\n0.250000 0.945712 0.222935 Ba\n0.750000 0.554288 0.722935 Ba\n0.750000 0.054288 0.777065 Ba\n0.250000 0.294851 0.622395 U\n0.250000 0.794851 0.877605 U\n0.750000 0.705149 0.377605 U\n0.750000 0.205149 0.122395 U\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.002350 0.080217 0.601928 Te\n0.497650 0.580217 0.898072 Te\n0.502350 0.919783 0.398072 Te\n0.997650 0.419783 0.101928 Te\n0.997650 0.919783 0.398072 Te\n0.502350 0.419783 0.101928 Te\n0.497650 0.080217 0.601928 Te\n0.002350 0.580217 0.898072 Te\n0.002894 0.308039 0.767451 Te\n0.497106 0.808039 0.732549 Te\n0.502894 0.691961 0.232549 Te\n0.997106 0.191961 0.267451 Te\n0.997106 0.691961 0.232549 Te\n0.502894 0.191961 0.267451 Te\n0.497106 0.308039 0.767451 Te\n0.002894 0.808039 0.732549 Te\n0.250000 0.040918 0.880403 Te\n0.250000 0.540918 0.619597 Te\n0.750000 0.959082 0.119597 Te\n0.750000 0.459082 0.380403 Te\n0.250000 0.326645 0.459095 Te\n0.250000 0.826645 0.040905 Te\n0.750000 0.673355 0.540905 Te\n0.750000 0.173355 0.959095 Te\n0.250000 0.639523 0.415707 Te\n0.250000 0.139523 0.084293 Te\n0.750000 0.360477 0.584293 Te\n0.750000 0.860477 0.915707 Te\n",
"nsites": 44,
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"elements": [
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"Te"
],
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"density_atomic": 0.029641265661822257,
"volume": 1484.4170455471371,
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"formula_full": "Ba8 U4 Cr4 Te28",
"formula_reduced": "Ba2UCrTe7",
"formula_anonymous": "ABC2D7",
"energy": -233.8435154,
"energy_per_atom": -5.31462535,
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"updated_at": "2021-11-28T01:36:24.982000Z",
"spacegroup": 62
},
{
"id": "mp-1217088",
"created_at": "2022-09-04T14:44:23.062134Z",
"structure_string": "Ti4 Al4 Cr4\n1.0\n-2.469133 -4.301672 0.000000\n-2.490900 4.314268 0.000000\n0.000000 0.000000 -8.268974\nTi Al Cr\n4 4 4\ndirect\n0.669875 0.334892 0.557342 Ti\n0.342666 0.671368 0.428647 Ti\n0.342666 0.671368 0.071353 Ti\n0.669875 0.334892 0.942658 Ti\n0.985101 0.992624 0.492555 Al\n0.985101 0.992624 0.007445 Al\n0.174888 0.342507 0.750000 Al\n0.174806 0.832346 0.750000 Al\n0.664431 0.832323 0.750000 Cr\n0.819604 0.639744 0.250000 Cr\n0.819340 0.179658 0.250000 Cr\n0.351648 0.175655 0.250000 Cr\n",
"nsites": 12,
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"elements": [
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"Al",
"Cr"
],
"chemical_system": "Al-Cr-Ti",
"density": 4.76842688501319,
"density_atomic": 0.06791648011027905,
"volume": 176.6876018974343,
"volume_molar": 8.86698007644327,
"formula_full": "Ti4 Al4 Cr4",
"formula_reduced": "TiAlCr",
"formula_anonymous": "ABC",
"energy": -87.33604841,
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"updated_at": "2021-11-28T01:36:30.894000Z",
"spacegroup": 38
},
{
"id": "mp-1177811",
"created_at": "2022-09-04T14:44:23.151496Z",
"structure_string": "Li32 Ti13 Cr3 O48\n1.0\n-5.090282 0.000000 0.000000\n-0.007073 -8.847590 0.000000\n1.607503 2.887534 19.367541\nLi Ti Cr O\n32 13 3 48\ndirect\n0.989231 0.169020 0.250085 Li\n0.874147 0.376439 0.374904 Li\n0.750589 0.249806 0.999793 Li\n0.740754 0.919291 0.999754 Li\n0.991018 0.170020 0.749462 Li\n0.760559 0.580289 0.499323 Li\n0.875487 0.376185 0.875028 Li\n0.753542 0.249701 0.500206 Li\n0.740095 0.918705 0.499503 Li\n0.625062 0.124988 0.124927 Li\n0.760927 0.580038 0.999192 Li\n0.511088 0.330153 0.249831 Li\n0.623823 0.125585 0.625083 Li\n0.498617 0.000653 0.249605 Li\n0.492998 0.669585 0.250016 Li\n0.506442 0.328241 0.749639 Li\n0.373977 0.874611 0.375265 Li\n0.500076 0.999825 0.750053 Li\n0.246241 0.750158 0.999953 Li\n0.493701 0.672102 0.750675 Li\n0.239968 0.420155 0.000203 Li\n0.376645 0.874435 0.874848 Li\n0.260796 0.080948 0.500641 Li\n0.245212 0.751334 0.499921 Li\n0.124952 0.625001 0.125003 Li\n0.240401 0.419414 0.500753 Li\n0.010117 0.829662 0.250420 Li\n0.261149 0.080484 0.000206 Li\n0.124765 0.624023 0.624993 Li\n0.996722 0.500989 0.250466 Li\n0.008783 0.830404 0.750407 Li\n0.999392 0.499852 0.750045 Li\n0.883409 0.040627 0.377125 Ti\n0.870828 0.039214 0.872841 Ti\n0.626190 0.790867 0.124972 Ti\n0.623958 0.458885 0.124903 Ti\n0.627315 0.791494 0.624412 Ti\n0.624254 0.458689 0.624048 Ti\n0.373376 0.540255 0.373130 Ti\n0.378898 0.208547 0.374866 Ti\n0.377265 0.541135 0.876313 Ti\n0.370195 0.208773 0.875420 Ti\n0.123483 0.958971 0.125168 Ti\n0.126562 0.291359 0.125225 Ti\n0.126661 0.961157 0.626324 Ti\n0.868801 0.709914 0.375437 Cr\n0.878143 0.709080 0.874578 Cr\n0.123445 0.290637 0.625103 Cr\n0.963019 0.105912 0.068257 O\n0.928763 0.784566 0.068308 O\n0.928150 0.427301 0.067234 O\n0.964093 0.111401 0.569329 O\n0.821234 0.965300 0.181788 O\n0.821945 0.322450 0.182574 O\n0.928302 0.785902 0.568503 O\n0.925599 0.428208 0.567286 O\n0.787537 0.643518 0.181340 O\n0.715614 0.850952 0.319399 O\n0.821004 0.965693 0.681727 O\n0.830381 0.320432 0.681983 O\n0.674739 0.533251 0.318119 O\n0.676629 0.176073 0.317288 O\n0.784984 0.642630 0.681695 O\n0.708946 0.857901 0.818044 O\n0.462740 0.606361 0.068216 O\n0.580737 0.716879 0.431116 O\n0.571653 0.072568 0.432894 O\n0.681681 0.537620 0.819094 O\n0.678869 0.176897 0.817263 O\n0.427858 0.927235 0.067130 O\n0.428724 0.284484 0.068267 O\n0.534125 0.394114 0.431767 O\n0.463740 0.605824 0.568023 O\n0.576114 0.716745 0.930402 O\n0.572354 0.072661 0.932844 O\n0.322249 0.822467 0.182713 O\n0.321264 0.465589 0.181578 O\n0.428054 0.927302 0.567175 O\n0.423085 0.283085 0.569597 O\n0.537215 0.394116 0.931795 O\n0.287371 0.143583 0.181508 O\n0.212748 0.356589 0.318097 O\n0.321852 0.823347 0.682733 O\n0.319008 0.463044 0.681108 O\n0.174113 0.679738 0.318583 O\n0.178437 0.034434 0.318263 O\n0.289699 0.142865 0.681738 O\n0.215410 0.357324 0.818425 O\n0.068777 0.575034 0.431594 O\n0.070398 0.215100 0.431739 O\n0.168702 0.679314 0.817902 O\n0.178901 0.034272 0.818260 O\n0.040363 0.895774 0.432255 O\n0.075375 0.571037 0.932847 O\n0.072376 0.213989 0.931660 O\n0.035009 0.887417 0.930480 O\n",
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"volume": 872.2506783773126,
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"formula_full": "Li32 Ti13 Cr3 O48",
"formula_reduced": "Li32Ti13Cr3O48",
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"energy": -702.74365168,
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"updated_at": "2021-11-28T01:36:36.646000Z",
"spacegroup": 1
},
{
"id": "mp-26744",
"created_at": "2022-09-04T14:44:23.158069Z",
"structure_string": "Mo8 P14 O48\n1.0\n9.942508 0.031632 -3.560560\n-4.291681 8.748088 -4.134284\n0.001562 0.023032 11.342045\nMo P O\n8 14 48\ndirect\n0.757922 0.154303 0.260608 Mo\n0.922618 0.306235 0.925575 Mo\n0.625429 0.775824 0.114145 Mo\n0.572960 0.413959 0.587346 Mo\n0.427041 0.586041 0.412654 Mo\n0.374571 0.224176 0.885855 Mo\n0.077382 0.693765 0.074425 Mo\n0.242078 0.845698 0.739392 Mo\n0.385409 0.945924 0.118192 P\n0.299015 0.512181 0.047216 P\n0.700984 0.487819 0.952784 P\n0.614591 0.054077 0.881808 P\n0.267694 0.126206 0.518567 P\n0.732306 0.873795 0.481433 P\n0.503386 0.279026 0.243429 P\n0.936135 0.685013 0.738763 P\n0.997248 0.990512 0.766675 P\n0.240369 0.812822 0.432213 P\n0.063865 0.314987 0.261237 P\n0.002752 0.009488 0.233326 P\n0.496615 0.720974 0.756571 P\n0.759630 0.187178 0.567787 P\n0.979127 0.122923 0.860529 O\n0.997862 0.313924 0.117262 O\n0.965806 0.322846 0.332422 O\n0.683740 0.102431 0.040652 O\n0.834535 0.188574 0.475484 O\n0.879432 0.287651 0.733251 O\n0.743760 0.645128 0.076795 O\n0.841049 0.977341 0.201182 O\n0.002138 0.686077 0.882738 O\n0.034194 0.677154 0.667578 O\n0.316260 0.897569 0.959348 O\n0.020873 0.877077 0.139471 O\n0.165465 0.811425 0.524515 O\n0.120568 0.712350 0.266749 O\n0.256240 0.354871 0.923204 O\n0.158951 0.022658 0.798818 O\n0.306075 0.984923 0.459992 O\n0.333847 0.692155 0.695725 O\n0.092603 0.062571 0.401850 O\n0.066627 0.145205 0.210984 O\n0.222697 0.431136 0.364204 O\n0.274624 0.167660 0.663052 O\n0.371723 0.774321 0.463156 O\n0.134404 0.516071 0.009073 O\n0.291835 0.850371 0.156867 O\n0.564883 0.723343 0.897114 O\n0.595228 0.885251 0.784652 O\n0.354465 0.248326 0.503420 O\n0.513738 0.607822 0.631839 O\n0.451477 0.041460 0.820731 O\n0.599327 0.363036 0.959022 O\n0.357955 0.532558 0.197844 O\n0.642044 0.467442 0.802156 O\n0.400673 0.636964 0.040978 O\n0.548522 0.958539 0.179269 O\n0.486262 0.392179 0.368160 O\n0.645535 0.751674 0.496580 O\n0.404773 0.114750 0.215349 O\n0.435117 0.276657 0.102886 O\n0.708165 0.149630 0.843133 O\n0.865597 0.483930 0.990928 O\n0.628278 0.225680 0.536845 O\n0.725376 0.832339 0.336947 O\n0.777304 0.568864 0.635796 O\n0.933372 0.854794 0.789016 O\n0.693925 0.015077 0.540009 O\n0.666152 0.307846 0.304274 O\n0.907397 0.937430 0.598150 O\n",
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},
{
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