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{
"id": "mp-1217048",
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{
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{
"id": "mp-1235829",
"created_at": "2022-09-04T14:39:12.662995Z",
"structure_string": "Li1 Ti2 Zn2 P2 O10\n1.0\n3.854366 0.103153 4.275134\n-3.147136 6.334255 -0.024065\n0.295349 0.101297 8.298042\nLi Ti Zn P O\n1 2 2 2 10\ndirect\n0.062475 0.784854 0.019921 Li\n0.434623 0.504665 0.548967 Ti\n0.543976 0.005014 0.470558 Ti\n0.408705 0.271231 0.251969 Zn\n0.733669 0.749702 0.697068 Zn\n0.547623 0.248442 0.821145 P\n0.432781 0.751436 0.167469 P\n0.791124 0.166985 0.580084 O\n0.502900 0.434596 0.765641 O\n0.335100 0.904282 0.330588 O\n0.483161 0.591294 0.256936 O\n0.106138 0.656128 0.210654 O\n0.838556 0.871205 0.863163 O\n0.771515 0.329375 0.868680 O\n0.132672 0.065025 0.074005 O\n0.434760 0.756276 0.667462 O\n0.513579 0.262023 0.423224 O\n",
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"density": 3.859794401667644,
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"formula_full": "Li1 Ti2 Zn2 P2 O10",
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{
"id": "mp-1184419",
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"structure_string": "Eu2 Au6\n1.0\n3.268458 -5.661135 0.000000\n3.268458 5.661135 0.000000\n0.000000 0.000000 4.910395\nEu Au\n2 6\ndirect\n0.333333 0.666667 0.750000 Eu\n0.666667 0.333333 0.250000 Eu\n0.152103 0.304206 0.250000 Au\n0.695794 0.847897 0.250000 Au\n0.152103 0.847897 0.250000 Au\n0.847897 0.695794 0.750000 Au\n0.304206 0.152103 0.750000 Au\n0.847897 0.152103 0.750000 Au\n",
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{
"id": "mp-771827",
"created_at": "2022-09-04T14:39:12.667289Z",
"structure_string": "Ca6 Pb6 I28\n1.0\n4.509781 0.000000 0.000000\n0.000000 17.033868 0.000000\n0.000000 5.843896 23.594585\nCa Pb I\n6 6 28\ndirect\n0.250000 0.943825 0.813057 Ca\n0.750000 0.704442 0.541970 Ca\n0.750000 0.400984 0.866471 Ca\n0.250000 0.599016 0.133529 Ca\n0.250000 0.295558 0.458030 Ca\n0.750000 0.056175 0.186943 Ca\n0.750000 0.756571 0.978456 Pb\n0.250000 0.874474 0.364115 Pb\n0.250000 0.534157 0.707301 Pb\n0.750000 0.465843 0.292699 Pb\n0.750000 0.125526 0.635885 Pb\n0.250000 0.243429 0.021544 Pb\n0.250000 0.892084 0.963761 I\n0.750000 0.945772 0.708552 I\n0.750000 0.795539 0.842395 I\n0.750000 0.904345 0.449636 I\n0.250000 0.811804 0.577480 I\n0.250000 0.952766 0.148431 I\n0.750000 0.844670 0.279488 I\n0.750000 0.670428 0.687707 I\n0.250000 0.534979 0.841465 I\n0.250000 0.696223 0.439772 I\n0.750000 0.732237 0.115339 I\n0.250000 0.554188 0.574202 I\n0.750000 0.389507 0.997870 I\n0.250000 0.608148 0.262951 I\n0.750000 0.391852 0.737049 I\n0.250000 0.610493 0.002130 I\n0.750000 0.445812 0.425798 I\n0.250000 0.267763 0.884661 I\n0.750000 0.303777 0.560228 I\n0.750000 0.465021 0.158535 I\n0.250000 0.329572 0.312293 I\n0.250000 0.155330 0.720512 I\n0.750000 0.047234 0.851569 I\n0.750000 0.188196 0.422520 I\n0.250000 0.095655 0.550364 I\n0.250000 0.204461 0.157605 I\n0.250000 0.054228 0.291448 I\n0.750000 0.107916 0.036239 I\n",
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"elements": [
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"volume": 1812.512761642395,
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"formula_full": "Ca6 Pb6 I28",
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"energy": -125.8662219,
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"spacegroup": 11
},
{
"id": "mp-1093851",
"created_at": "2022-09-04T14:39:12.659738Z",
"structure_string": "Zr1 Be2 Pt1\n1.0\n-4.597053 6.902608 8.976811\n4.597053 -6.902608 8.976811\n4.597053 6.902608 -8.976811\nZr Be Pt\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.276321 0.276321 Be\n0.000000 0.723679 0.723679 Be\n0.000000 0.500000 0.500000 Pt\n",
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"volume": 1139.3962719381157,
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{
"id": "mp-1232442",
"created_at": "2022-09-04T14:39:12.676958Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.967553 0.000000 0.000000\n-0.158289 5.054830 0.000000\n-0.559074 -1.230715 19.256997\nLi Mn Co O\n9 2 5 16\ndirect\n0.000113 0.366603 0.130994 Li\n0.511330 0.624447 0.371307 Li\n0.002758 0.871409 0.623286 Li\n0.500353 0.123202 0.874582 Li\n0.488348 0.878371 0.132457 Li\n0.995173 0.135090 0.371137 Li\n0.500989 0.375835 0.621599 Li\n0.999190 0.627918 0.874824 Li\n0.500316 0.249201 0.250270 Li\n0.998973 0.999463 0.001868 Mn\n0.000079 0.249928 0.749074 Mn\n0.000743 0.500419 0.498308 Co\n0.500075 0.750050 0.749265 Co\n0.498609 0.499975 0.001500 Co\n0.000832 0.748421 0.250964 Co\n0.501159 0.000337 0.498538 Co\n0.462009 0.184289 0.061631 O\n0.998634 0.478014 0.305530 O\n0.459818 0.688363 0.556036 O\n0.007395 0.942455 0.806751 O\n0.990629 0.680161 0.056675 O\n0.517315 0.915993 0.304565 O\n0.004213 0.196573 0.554447 O\n0.460020 0.447332 0.808884 O\n0.484462 0.583271 0.196321 O\n0.995697 0.807206 0.444105 O\n0.540914 0.052283 0.690324 O\n0.009918 0.314836 0.944450 O\n0.002728 0.021871 0.195165 O\n0.539182 0.310820 0.440565 O\n0.991161 0.559083 0.692766 O\n0.536866 0.816782 0.941813 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"structure_string": "Er1 Pb3\n1.0\n4.879292 0.000000 0.000000\n0.000000 4.879292 0.000000\n0.000000 0.000000 4.879292\nEr Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Er\n0.000000 0.500000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n",
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"spacegroup": 221
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{
"id": "mp-1215399",
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"structure_string": "Zr3 Si1 Mo8\n1.0\n2.682365 -4.645992 0.000000\n2.682365 4.645992 0.000000\n0.000000 0.000000 8.596935\nZr Si Mo\n3 1 8\ndirect\n0.666667 0.333333 0.444056 Zr\n0.666667 0.333333 0.061654 Zr\n0.000000 0.000000 0.936997 Zr\n0.000000 0.000000 0.564707 Si\n0.333333 0.666667 0.497979 Mo\n0.333333 0.666667 0.996738 Mo\n0.503917 0.007834 0.745027 Mo\n0.503917 0.496083 0.745027 Mo\n0.992166 0.496083 0.745027 Mo\n0.162561 0.325122 0.254244 Mo\n0.162561 0.837439 0.254244 Mo\n0.674878 0.837439 0.254244 Mo\n",
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{
"id": "mp-1214637",
"created_at": "2022-09-04T14:39:12.685080Z",
"structure_string": "Ba6 Co2 Ir4 O18\n1.0\n2.925596 -5.067281 0.000000\n2.925596 5.067281 0.000000\n0.000000 0.000000 14.470565\nBa Co Ir O\n6 2 4 18\ndirect\n0.333333 0.666667 0.087848 Ba\n0.666667 0.333333 0.912152 Ba\n0.666667 0.333333 0.587848 Ba\n0.333333 0.666667 0.412152 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.333333 0.666667 0.654897 Ir\n0.666667 0.333333 0.345103 Ir\n0.666667 0.333333 0.154897 Ir\n0.333333 0.666667 0.845103 Ir\n0.514531 0.029061 0.250000 O\n0.485469 0.970939 0.750000 O\n0.970939 0.485469 0.250000 O\n0.029061 0.514531 0.750000 O\n0.514531 0.485469 0.250000 O\n0.485469 0.514531 0.750000 O\n0.169425 0.338850 0.581845 O\n0.830575 0.661150 0.418155 O\n0.661150 0.830575 0.581845 O\n0.830575 0.661150 0.081845 O\n0.338850 0.169425 0.418155 O\n0.169425 0.338850 0.918155 O\n0.169425 0.830575 0.581845 O\n0.338850 0.169425 0.081845 O\n0.830575 0.169425 0.418155 O\n0.661150 0.830575 0.918155 O\n0.830575 0.169425 0.081845 O\n0.169425 0.830575 0.918155 O\n",
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{
"id": "mp-1076871",
"created_at": "2022-09-04T14:39:12.630437Z",
"structure_string": "La28 Sm4 Co24 Cu8 O80\n1.0\n0.000450 0.004796 10.810828\n11.461355 0.008076 0.000320\n-5.719529 16.032915 -5.397840\nLa Sm Co Cu O\n28 4 24 8 80\ndirect\n0.302045 0.065222 0.111066 La\n0.308353 0.065276 0.610246 La\n0.307884 0.565508 0.610687 La\n0.804439 0.066354 0.610906 La\n0.805305 0.567908 0.110895 La\n0.807621 0.565391 0.611077 La\n0.197133 0.433430 0.388665 La\n0.193065 0.435444 0.890478 La\n0.197259 0.933940 0.387267 La\n0.194259 0.932697 0.888912 La\n0.696712 0.434768 0.389151 La\n0.693109 0.933387 0.388722 La\n0.694871 0.932678 0.889625 La\n0.053821 0.294797 0.111634 La\n0.057736 0.294949 0.610979 La\n0.057310 0.796482 0.610859 La\n0.560180 0.294231 0.111537 La\n0.559095 0.295960 0.613101 La\n0.553798 0.795336 0.111941 La\n0.557688 0.796041 0.610618 La\n0.447075 0.204006 0.389115 La\n0.449078 0.206608 0.889211 La\n0.445723 0.704109 0.386743 La\n0.445308 0.704457 0.888744 La\n0.945342 0.202357 0.387116 La\n0.941679 0.206046 0.888759 La\n0.946404 0.704899 0.388074 La\n0.944042 0.704398 0.889372 La\n0.300429 0.569347 0.109028 Sm\n0.802744 0.067472 0.108731 Sm\n0.693652 0.433035 0.892026 Sm\n0.053421 0.790979 0.109515 Sm\n0.004890 0.999782 0.499444 Co\n0.005486 0.499859 0.499864 Co\n0.505308 0.500021 0.499853 Co\n0.255693 0.251529 0.001377 Co\n0.255027 0.249469 0.499292 Co\n0.255533 0.750101 0.499836 Co\n0.754872 0.249720 0.499579 Co\n0.755070 0.750066 0.500110 Co\n0.105051 0.092926 0.250159 Co\n0.108918 0.096592 0.751149 Co\n0.110544 0.596777 0.251000 Co\n0.107188 0.592849 0.748209 Co\n0.610567 0.095113 0.251599 Co\n0.608816 0.095889 0.751377 Co\n0.605811 0.595443 0.250659 Co\n0.608209 0.593032 0.749536 Co\n0.357160 0.405316 0.247733 Co\n0.358755 0.404279 0.748362 Co\n0.354056 0.903735 0.247382 Co\n0.357218 0.904274 0.747936 Co\n0.859291 0.405266 0.251662 Co\n0.854884 0.404372 0.748996 Co\n0.859883 0.906564 0.249859 Co\n0.857431 0.904440 0.748290 Co\n0.003447 0.999514 0.001901 Cu\n0.002726 0.500441 0.000587 Cu\n0.503739 0.000330 0.001036 Cu\n0.503686 0.999894 0.499704 Cu\n0.503125 0.500819 0.000643 Cu\n0.253361 0.750657 0.001224 Cu\n0.753808 0.249897 0.000227 Cu\n0.753961 0.750705 0.001432 Cu\n0.120065 0.118929 0.483618 O\n0.118172 0.118968 0.985607 O\n0.119711 0.618715 0.483368 O\n0.121015 0.622900 0.991013 O\n0.620091 0.120127 0.486088 O\n0.623062 0.120705 0.989628 O\n0.620434 0.619250 0.484061 O\n0.620489 0.616256 0.984816 O\n0.135722 0.385384 0.016593 O\n0.136247 0.381185 0.515727 O\n0.131864 0.878018 0.016506 O\n0.136459 0.881119 0.515640 O\n0.632610 0.379036 0.010256 O\n0.636091 0.380612 0.515435 O\n0.636391 0.883985 0.015528 O\n0.633877 0.879704 0.513525 O\n0.370921 0.115336 0.485468 O\n0.372031 0.115242 0.985999 O\n0.370102 0.615043 0.483928 O\n0.370208 0.615802 0.989017 O\n0.870027 0.115196 0.484131 O\n0.869884 0.114833 0.990640 O\n0.870748 0.614908 0.484250 O\n0.869084 0.612694 0.985786 O\n0.385432 0.390579 0.017731 O\n0.385579 0.384056 0.514667 O\n0.382734 0.883466 0.011867 O\n0.385538 0.884152 0.513892 O\n0.880050 0.384240 0.009883 O\n0.886665 0.385055 0.515870 O\n0.886470 0.887229 0.018848 O\n0.885954 0.884476 0.515576 O\n0.101044 0.118954 0.148141 O\n0.089928 0.109031 0.641028 O\n0.106028 0.619095 0.147802 O\n0.087858 0.608488 0.639141 O\n0.606901 0.116118 0.148159 O\n0.596660 0.116539 0.646775 O\n0.602616 0.617943 0.147677 O\n0.587979 0.607727 0.639683 O\n0.447101 0.391037 0.358215 O\n0.458608 0.384416 0.852248 O\n0.447109 0.884005 0.352457 O\n0.451627 0.882502 0.852219 O\n0.948373 0.390954 0.360984 O\n0.953746 0.384354 0.853132 O\n0.950023 0.892526 0.359811 O\n0.950352 0.882531 0.852835 O\n0.339821 0.280285 0.138629 O\n0.337344 0.280856 0.638655 O\n0.346359 0.779329 0.143248 O\n0.337515 0.781553 0.638278 O\n0.845390 0.279967 0.146120 O\n0.836315 0.282250 0.639222 O\n0.856973 0.781028 0.146212 O\n0.836651 0.781342 0.638672 O\n0.197189 0.215840 0.360193 O\n0.201825 0.219057 0.862010 O\n0.198393 0.720005 0.360962 O\n0.200122 0.716357 0.854291 O\n0.698156 0.218638 0.361382 O\n0.700590 0.221361 0.856433 O\n0.697210 0.717470 0.360496 O\n0.701059 0.718800 0.854900 O\n0.420303 0.071148 0.249930 O\n0.418894 0.070841 0.749888 O\n0.414544 0.569500 0.244364 O\n0.418655 0.570952 0.749009 O\n0.913826 0.071868 0.245358 O\n0.920583 0.071077 0.750005 O\n0.921562 0.569717 0.250113 O\n0.918864 0.570026 0.749534 O\n0.170237 0.429901 0.250694 O\n0.170637 0.427947 0.750185 O\n0.163323 0.924341 0.244563 O\n0.169543 0.930205 0.749837 O\n0.669422 0.429867 0.250729 O\n0.670041 0.429981 0.755669 O\n0.671288 0.928702 0.250616 O\n0.669597 0.929186 0.749716 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-La-O-Sm",
"density": 6.428241848508238,
"density_atomic": 0.07245712349769441,
"volume": 1987.38223446839,
"volume_molar": 8.31131636103609,
"formula_full": "La28 Sm4 Co24 Cu8 O80",
"formula_reduced": "La7SmCo6(CuO10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1089.6322894,
"energy_per_atom": -7.566890898611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -995.3602894,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4130068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.117000Z",
"spacegroup": 1
},
{
"id": "mp-1202256",
"created_at": "2022-09-04T14:39:12.816214Z",
"structure_string": "K8 Cd6 P12 O48\n1.0\n6.763111 0.000000 0.000000\n0.000000 9.281318 0.000000\n0.000000 8.467709 18.916593\nK Cd P O\n8 6 12 48\ndirect\n0.991422 0.301103 0.687627 K\n0.508578 0.301103 0.187627 K\n0.008578 0.698897 0.312373 K\n0.491422 0.698897 0.812373 K\n0.008821 0.106845 0.373169 K\n0.491179 0.106845 0.873169 K\n0.991179 0.893155 0.626831 K\n0.508821 0.893155 0.126831 K\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.683118 0.628753 0.507019 Cd\n0.816882 0.628753 0.007019 Cd\n0.316882 0.371247 0.492981 Cd\n0.183118 0.371247 0.992981 Cd\n0.573856 0.915402 0.348714 P\n0.926144 0.915402 0.848714 P\n0.426144 0.084598 0.651286 P\n0.073856 0.084598 0.151286 P\n0.605223 0.627128 0.652763 P\n0.894777 0.627128 0.152763 P\n0.394777 0.372872 0.347237 P\n0.105223 0.372872 0.847237 P\n0.163404 0.696399 0.514894 P\n0.336596 0.696399 0.014894 P\n0.836596 0.303601 0.485106 P\n0.663404 0.303601 0.985106 P\n0.214989 0.870264 0.498714 O\n0.285011 0.870264 0.998714 O\n0.785011 0.129736 0.501286 O\n0.714989 0.129736 0.001286 O\n0.631304 0.898456 0.424817 O\n0.868696 0.898456 0.924817 O\n0.368696 0.101544 0.575183 O\n0.131304 0.101544 0.075183 O\n0.638961 0.768795 0.579233 O\n0.861039 0.768795 0.079233 O\n0.361039 0.231205 0.420767 O\n0.138961 0.231205 0.920767 O\n0.991307 0.692117 0.465988 O\n0.508693 0.692117 0.965988 O\n0.008693 0.307883 0.534012 O\n0.491307 0.307883 0.034012 O\n0.656357 0.392631 0.499215 O\n0.843643 0.392631 0.999215 O\n0.343643 0.607369 0.500785 O\n0.156357 0.607369 0.000785 O\n0.657132 0.478785 0.640597 O\n0.842868 0.478785 0.140597 O\n0.342868 0.521215 0.359403 O\n0.157132 0.521215 0.859403 O\n0.623256 0.759164 0.342534 O\n0.876744 0.759164 0.842534 O\n0.376744 0.240836 0.657466 O\n0.123256 0.240836 0.157466 O\n0.355454 0.964450 0.335636 O\n0.144546 0.964450 0.835636 O\n0.644546 0.035550 0.664364 O\n0.855454 0.035550 0.164364 O\n0.713720 0.037096 0.294588 O\n0.786280 0.037096 0.794588 O\n0.286280 0.962904 0.705412 O\n0.213720 0.962904 0.205412 O\n0.391358 0.630638 0.679397 O\n0.108642 0.630638 0.179397 O\n0.608642 0.369362 0.320603 O\n0.891358 0.369362 0.820603 O\n0.737065 0.647392 0.709320 O\n0.762935 0.647392 0.209320 O\n0.262935 0.352608 0.290680 O\n0.237065 0.352608 0.790680 O\n0.090671 0.615490 0.592250 O\n0.409329 0.615490 0.092250 O\n0.909329 0.384510 0.407750 O\n0.590671 0.384510 0.907750 O\n",
"nsites": 74,
"nelements": 4,
"elements": [
"K",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-K-O-P",
"density": 2.9743965317377743,
"density_atomic": 0.062320744313580985,
"volume": 1187.4055872576262,
"volume_molar": 9.663139980643091,
"formula_full": "K8 Cd6 P12 O48",
"formula_reduced": "K4Cd3(PO4)6",
"formula_anonymous": "A3B4C6D24",
"energy": -472.50004067,
"energy_per_atom": -6.38513568472973,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.52404067,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0061052,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.652000Z",
"spacegroup": 14
}
]
}