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{
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{
"id": "mp-1222713",
"created_at": "2022-09-04T14:48:08.336356Z",
"structure_string": "La1 U1 S2\n1.0\n6.850040 -1.983506 0.000000\n6.850040 1.983506 0.000000\n6.275693 0.000000 3.387184\nLa U S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 U\n0.243955 0.243955 0.243955 S\n0.756045 0.756045 0.756045 S\n",
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{
"id": "mp-1247639",
"created_at": "2022-09-04T14:48:08.339823Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O92\n1.0\n10.955165 -0.003714 -0.037094\n-0.005060 15.464918 -0.016137\n-0.036422 -0.011323 10.835661\nSr Ca Ti Mn O\n4 28 12 20 92\ndirect\n0.007911 0.121282 0.504167 Sr\n0.499078 0.380037 0.995189 Sr\n0.242201 0.384649 0.254042 Sr\n0.249599 0.119616 0.264987 Sr\n0.012027 0.117412 0.995816 Ca\n0.020104 0.625915 0.498811 Ca\n0.013378 0.626487 0.994294 Ca\n0.530556 0.131812 0.507342 Ca\n0.538077 0.122488 0.972202 Ca\n0.526136 0.624645 0.497636 Ca\n0.526531 0.625790 0.994268 Ca\n0.482057 0.384426 0.508817 Ca\n0.488082 0.870371 0.996960 Ca\n0.484143 0.863982 0.513748 Ca\n0.965892 0.387649 0.998598 Ca\n0.974263 0.382227 0.505918 Ca\n0.972949 0.868666 0.002998 Ca\n0.968741 0.868503 0.505194 Ca\n0.226759 0.384749 0.734823 Ca\n0.229717 0.871211 0.247099 Ca\n0.230719 0.865571 0.748254 Ca\n0.732129 0.385521 0.245601 Ca\n0.724526 0.379734 0.745818 Ca\n0.730538 0.865761 0.247375 Ca\n0.725157 0.871180 0.744405 Ca\n0.279096 0.117427 0.738945 Ca\n0.276842 0.626849 0.261479 Ca\n0.272923 0.625612 0.751641 Ca\n0.771649 0.118223 0.251318 Ca\n0.766382 0.125622 0.753395 Ca\n0.763334 0.624917 0.251657 Ca\n0.771037 0.625522 0.755401 Ca\n0.994364 0.993879 0.247935 Ti\n0.988236 0.996267 0.757277 Ti\n0.997884 0.502647 0.250650 Ti\n0.250892 0.994873 0.994328 Ti\n0.233365 0.989996 0.513894 Ti\n0.249328 0.506296 0.004144 Ti\n0.255800 0.244714 0.963446 Ti\n0.246935 0.254970 0.505954 Ti\n0.250970 0.747680 0.002719 Ti\n0.985456 0.251475 0.266821 Ti\n0.988650 0.253181 0.750960 Ti\n0.998678 0.747854 0.251404 Ti\n0.999911 0.502037 0.749076 Mn\n0.508492 0.986916 0.242702 Mn\n0.503020 0.998330 0.748985 Mn\n0.501898 0.505824 0.251626 Mn\n0.500255 0.502730 0.747532 Mn\n0.251656 0.505396 0.501619 Mn\n0.748275 0.997153 0.998285 Mn\n0.743594 0.999473 0.499642 Mn\n0.748672 0.502862 0.999417 Mn\n0.750241 0.501674 0.502178 Mn\n0.252551 0.748188 0.500005 Mn\n0.751640 0.248904 0.000959 Mn\n0.746413 0.252079 0.502333 Mn\n0.748640 0.750475 0.999530 Mn\n0.749876 0.748088 0.501907 Mn\n0.000485 0.748825 0.750032 Mn\n0.518917 0.257240 0.264777 Mn\n0.504945 0.250813 0.744286 Mn\n0.500529 0.748666 0.252898 Mn\n0.501832 0.747571 0.751267 Mn\n0.103231 0.265243 0.597813 O\n0.108182 0.771059 0.105232 O\n0.106302 0.771900 0.603953 O\n0.592982 0.252988 0.107650 O\n0.602343 0.268665 0.593891 O\n0.605617 0.771816 0.106852 O\n0.607907 0.766689 0.607716 O\n0.397541 0.221687 0.374494 O\n0.403288 0.228773 0.898374 O\n0.396285 0.725522 0.396954 O\n0.394646 0.731542 0.894841 O\n0.892749 0.234320 0.397832 O\n0.901391 0.233778 0.898848 O\n0.894035 0.732239 0.395393 O\n0.897146 0.731891 0.895925 O\n0.144250 0.242460 0.344940 O\n0.149839 0.229452 0.838747 O\n0.146208 0.732156 0.354843 O\n0.145901 0.731259 0.854669 O\n0.655202 0.221451 0.355179 O\n0.651268 0.231120 0.855874 O\n0.646114 0.728616 0.354278 O\n0.645461 0.729087 0.855121 O\n0.350149 0.263281 0.642545 O\n0.356262 0.769495 0.144797 O\n0.355766 0.769024 0.645004 O\n0.865141 0.272238 0.141329 O\n0.853412 0.271137 0.647665 O\n0.856977 0.769568 0.143113 O\n0.857381 0.771972 0.646517 O\n0.360988 0.491843 0.139203 O\n0.355022 0.483843 0.643756 O\n0.356379 0.992401 0.155850 O\n0.357318 0.981448 0.641947 O\n0.857313 0.482684 0.142211 O\n0.856524 0.477537 0.646277 O\n0.853679 0.978846 0.143254 O\n0.855144 0.980375 0.644003 O\n0.141174 0.006863 0.362020 O\n0.146506 0.022752 0.859959 O\n0.145313 0.519714 0.356581 O\n0.146282 0.515974 0.853897 O\n0.626225 0.029476 0.358020 O\n0.648850 0.019828 0.849294 O\n0.647084 0.519905 0.355205 O\n0.643497 0.520069 0.855086 O\n0.394241 0.021703 0.895155 O\n0.395177 0.521453 0.393807 O\n0.390309 0.514658 0.890833 O\n0.883510 0.016370 0.387328 O\n0.894962 0.013864 0.897223 O\n0.895086 0.517169 0.395084 O\n0.897101 0.518110 0.896482 O\n0.105414 0.484787 0.103670 O\n0.103911 0.480605 0.606933 O\n0.107549 0.983479 0.105862 O\n0.103235 0.975910 0.610365 O\n0.613541 0.486644 0.110670 O\n0.606939 0.482634 0.604280 O\n0.604518 0.985626 0.094711 O\n0.599780 0.980177 0.599778 O\n0.008623 0.375504 0.276311 O\n0.012704 0.375608 0.785819 O\n0.007024 0.874308 0.284314 O\n0.012237 0.873784 0.789042 O\n0.497142 0.379424 0.280637 O\n0.507452 0.375315 0.771459 O\n0.507176 0.872007 0.298453 O\n0.508605 0.874434 0.784888 O\n0.495146 0.125191 0.716647 O\n0.492723 0.627356 0.209752 O\n0.489006 0.624772 0.712998 O\n0.998228 0.127746 0.216422 O\n0.987582 0.123489 0.725435 O\n0.990801 0.625955 0.213322 O\n0.987761 0.625109 0.710653 O\n0.227087 0.147586 0.053005 O\n0.252790 0.117384 0.517901 O\n0.237238 0.626024 0.037487 O\n0.235171 0.626937 0.540126 O\n0.749092 0.122608 0.036498 O\n0.746434 0.126513 0.540832 O\n0.744030 0.627194 0.036319 O\n0.743923 0.623877 0.539588 O\n0.264030 0.374733 0.475300 O\n0.250736 0.359710 0.007816 O\n0.271014 0.876116 0.459396 O\n0.263311 0.878273 0.966097 O\n0.757968 0.375653 0.460081 O\n0.749387 0.375768 0.966350 O\n0.754209 0.874076 0.462672 O\n0.756101 0.874280 0.960348 O\n",
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"elements": [
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"density": 4.177007499544505,
"density_atomic": 0.08497831393812087,
"volume": 1835.7624759841126,
"volume_molar": 7.086679507886183,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O92",
"formula_reduced": "SrCa7Ti3Mn5O23",
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"energy": -1248.49985897,
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"updated_at": "2021-11-28T01:38:28.107000Z",
"spacegroup": 1
},
{
"id": "mp-572728",
"created_at": "2022-09-04T14:48:08.341679Z",
"structure_string": "Cs2 V4 I6 O26\n1.0\n0.000000 0.000000 -8.216410\n-7.007200 -5.349441 -4.108205\n-7.007200 5.349441 -4.108205\nCs V I O\n2 4 6 26\ndirect\n0.621611 0.859085 0.640915 Cs\n0.121611 0.140915 0.359085 Cs\n0.751050 0.110033 0.147075 V\n0.251050 0.647075 0.610033 V\n0.008157 0.889968 0.852925 V\n0.508157 0.352925 0.389967 V\n0.114384 0.236210 0.750212 I\n0.600806 0.749788 0.263790 I\n0.614384 0.250212 0.736210 I\n0.897867 0.523859 0.976141 I\n0.397867 0.476141 0.023859 I\n0.100806 0.763790 0.249788 I\n0.442811 0.146437 0.812360 O\n0.207306 0.738425 0.761575 O\n0.901608 0.687640 0.353563 O\n0.469715 0.723626 0.482520 O\n0.690773 0.581692 0.918308 O\n0.342391 0.500000 0.500000 O\n0.598212 0.019764 0.280298 O\n0.370010 0.477269 0.226573 O\n0.969715 0.982519 0.223627 O\n0.898274 0.980236 0.719701 O\n0.942811 0.312360 0.646437 O\n0.663549 0.547112 0.253199 O\n0.963860 0.246802 0.952887 O\n0.401608 0.853562 0.187640 O\n0.190773 0.418308 0.081692 O\n0.073852 0.522731 0.773427 O\n0.163549 0.753198 0.047113 O\n0.707306 0.261575 0.238425 O\n0.175861 0.017480 0.776373 O\n0.573852 0.273427 0.022731 O\n0.098212 0.780298 0.519764 O\n0.398274 0.219701 0.480236 O\n0.675861 0.276373 0.517480 O\n0.463860 0.452888 0.746801 O\n0.870010 0.726573 0.977269 O\n0.842391 0.000000 0.000000 O\n",
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{
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"structure_string": "Zr1 Ti3 As2\n1.0\n-1.870256 1.870256 7.310160\n1.870256 -1.870256 7.310160\n1.870256 1.870256 -7.310160\nZr Ti As\n1 3 2\ndirect\n0.681096 0.681096 0.000000 Zr\n0.998009 0.498009 0.500000 Ti\n0.498009 0.998009 0.500000 Ti\n0.323118 0.323118 0.000000 Ti\n0.867475 0.867475 0.000000 As\n0.132294 0.132294 0.000000 As\n",
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"updated_at": "2021-11-28T01:38:32.169000Z",
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{
"id": "mp-1247349",
"created_at": "2022-09-04T14:48:08.360130Z",
"structure_string": "Sr12 Ti8 N16\n1.0\n6.109931 0.000000 -0.000000\n0.000000 10.364181 0.000000\n-0.000000 0.000000 9.804805\nSr Ti N\n12 8 16\ndirect\n0.613755 0.157781 0.420897 Sr\n0.886245 0.842219 0.420897 Sr\n0.613755 0.342219 0.079103 Sr\n0.886245 0.657781 0.079103 Sr\n0.386245 0.842219 0.579103 Sr\n0.113755 0.157781 0.579103 Sr\n0.386245 0.657781 0.920897 Sr\n0.113755 0.342219 0.920897 Sr\n0.750000 0.500000 0.398117 Sr\n0.750000 -0.000000 0.101883 Sr\n0.250000 0.500000 0.601883 Sr\n0.250000 0.000000 0.898117 Sr\n0.750000 0.500000 0.732747 Ti\n0.750000 0.000000 0.767253 Ti\n0.250000 0.500000 0.267253 Ti\n0.250000 -0.000000 0.232747 Ti\n0.631274 0.250000 0.750000 Ti\n0.868726 0.750000 0.750000 Ti\n0.368726 0.750000 0.250000 Ti\n0.131274 0.250000 0.250000 Ti\n0.828235 0.348528 0.624161 N\n0.671765 0.651472 0.624161 N\n0.828235 0.151472 0.875839 N\n0.671765 0.848528 0.875839 N\n0.171765 0.651472 0.375839 N\n0.328235 0.348528 0.375839 N\n0.171765 0.848528 0.124161 N\n0.328235 0.151472 0.124161 N\n0.505467 0.417037 0.831232 N\n0.994533 0.582963 0.831232 N\n0.505467 0.082963 0.668768 N\n0.994533 0.917037 0.668768 N\n0.494533 0.582963 0.168768 N\n0.005467 0.417037 0.168768 N\n0.494533 0.917037 0.331232 N\n0.005467 0.082963 0.331232 N\n",
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"energy": -260.15739425,
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"spacegroup": 52
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{
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"created_at": "2022-09-04T14:48:08.363937Z",
"structure_string": "Sr1 La3 Mn2 Cr2 O12\n1.0\n5.490697 0.000000 0.000000\n0.100270 5.590951 0.000000\n0.136806 0.046139 7.934739\nSr La Mn Cr O\n1 3 2 2 12\ndirect\n0.499545 0.996423 0.747563 Sr\n0.000685 0.504906 0.251188 La\n0.500635 0.000964 0.253665 La\n0.998584 0.496806 0.747849 La\n0.999897 0.999596 0.500765 Mn\n0.500324 0.500871 0.999320 Mn\n0.000922 0.000682 0.998779 Cr\n0.499668 0.499601 0.500946 Cr\n0.277069 0.786030 0.522809 O\n0.776860 0.288284 0.037114 O\n0.220806 0.287613 0.465705 O\n0.715046 0.770581 0.973639 O\n0.000758 0.935551 0.243560 O\n0.502736 0.443325 0.757479 O\n0.786060 0.705730 0.525101 O\n0.284409 0.227997 0.041440 O\n0.999887 0.071697 0.755575 O\n0.497655 0.565763 0.244369 O\n0.723774 0.214257 0.461878 O\n0.214680 0.703321 0.971258 O\n",
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{
"id": "mp-1212784",
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"structure_string": "Eu4 Tm8 O16\n1.0\n3.361245 0.000000 0.000000\n0.000000 9.968984 0.000000\n0.000000 0.000000 11.833554\nEu Tm O\n4 8 16\ndirect\n0.250000 0.748389 0.149032 Eu\n0.750000 0.251611 0.850968 Eu\n0.750000 0.751611 0.649032 Eu\n0.250000 0.248389 0.350968 Eu\n0.250000 0.576729 0.889914 Tm\n0.750000 0.423271 0.110086 Tm\n0.750000 0.923271 0.389914 Tm\n0.250000 0.076729 0.610086 Tm\n0.250000 0.076658 0.112541 Tm\n0.750000 0.923342 0.887459 Tm\n0.750000 0.423342 0.612541 Tm\n0.250000 0.576658 0.387459 Tm\n0.250000 0.984773 0.283375 O\n0.750000 0.015227 0.716625 O\n0.750000 0.515227 0.783375 O\n0.250000 0.484773 0.216625 O\n0.250000 0.576158 0.577162 O\n0.750000 0.423842 0.422838 O\n0.750000 0.923842 0.077162 O\n0.250000 0.076158 0.922838 O\n0.250000 0.788482 0.827037 O\n0.750000 0.211518 0.172963 O\n0.750000 0.711518 0.327037 O\n0.250000 0.288482 0.672963 O\n0.250000 0.875236 0.519582 O\n0.750000 0.124764 0.480418 O\n0.750000 0.624764 0.019582 O\n0.250000 0.375236 0.980418 O\n",
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