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"results": [
{
"id": "mp-1076557",
"created_at": "2022-09-04T14:41:50.418691Z",
"structure_string": "Sr20 Ca12 Ti20 Mn12 O80\n1.0\n0.014781 -0.021786 11.136447\n11.394656 0.009190 0.015060\n-5.692284 15.729049 -5.605613\nSr Ca Ti Mn O\n20 12 20 12 80\ndirect\n0.309292 0.060644 0.610421 Sr\n0.311286 0.557714 0.611696 Sr\n0.807290 0.062952 0.609230 Sr\n0.808195 0.559073 0.613747 Sr\n0.198015 0.433989 0.387354 Sr\n0.198945 0.440591 0.891280 Sr\n0.695745 0.434419 0.389799 Sr\n0.693414 0.936009 0.383707 Sr\n0.695489 0.937098 0.891784 Sr\n0.056670 0.296428 0.611775 Sr\n0.058661 0.806092 0.614373 Sr\n0.561691 0.298662 0.611634 Sr\n0.561702 0.800809 0.611937 Sr\n0.444457 0.200376 0.384630 Sr\n0.445777 0.198761 0.890808 Sr\n0.445041 0.701137 0.385783 Sr\n0.448054 0.704743 0.893476 Sr\n0.942756 0.200921 0.385835 Sr\n0.949878 0.197542 0.889886 Sr\n0.947018 0.705354 0.388041 Sr\n0.304149 0.067923 0.108490 Ca\n0.302638 0.565772 0.104239 Ca\n0.798406 0.067909 0.105192 Ca\n0.802715 0.567150 0.102027 Ca\n0.196550 0.931628 0.391869 Ca\n0.204875 0.936962 0.896472 Ca\n0.696429 0.441294 0.892654 Ca\n0.055992 0.285998 0.104126 Ca\n0.052546 0.788494 0.106112 Ca\n0.547846 0.283622 0.101430 Ca\n0.554160 0.793571 0.109218 Ca\n0.947227 0.704938 0.894798 Ca\n0.006310 0.994492 0.998129 Ti\n0.003325 0.999089 0.496077 Ti\n0.002979 0.495123 0.995429 Ti\n0.005710 0.504303 0.504053 Ti\n0.506890 0.001251 0.006500 Ti\n0.501224 0.998873 0.495526 Ti\n0.506966 0.498071 0.999099 Ti\n0.504317 0.499980 0.498811 Ti\n0.256786 0.251958 0.004390 Ti\n0.256368 0.249391 0.504141 Ti\n0.257316 0.755938 0.007092 Ti\n0.258878 0.751939 0.508868 Ti\n0.756011 0.254789 0.000619 Ti\n0.752270 0.248061 0.497371 Ti\n0.759793 0.752943 0.005125 Ti\n0.757564 0.750681 0.505084 Ti\n0.099855 0.082109 0.244196 Ti\n0.102044 0.585986 0.241922 Ti\n0.606243 0.582763 0.241639 Ti\n0.843147 0.412653 0.242055 Ti\n0.114448 0.094010 0.753783 Mn\n0.110374 0.602544 0.756198 Mn\n0.601923 0.090428 0.244486 Mn\n0.612599 0.098910 0.751541 Mn\n0.616467 0.594768 0.754798 Mn\n0.360542 0.398116 0.244496 Mn\n0.363920 0.408650 0.752869 Mn\n0.353920 0.906115 0.245610 Mn\n0.360712 0.906932 0.756541 Mn\n0.858655 0.409590 0.753722 Mn\n0.856180 0.898313 0.243778 Mn\n0.865293 0.904851 0.753039 Mn\n0.125138 0.119179 0.485924 O\n0.128045 0.121086 0.995278 O\n0.122613 0.619338 0.485227 O\n0.123715 0.623749 0.993835 O\n0.623348 0.121473 0.489912 O\n0.630537 0.128772 0.995189 O\n0.625355 0.621945 0.489665 O\n0.631185 0.620978 0.994755 O\n0.141076 0.385359 0.022851 O\n0.128359 0.373834 0.500346 O\n0.140392 0.885642 0.022971 O\n0.133155 0.871896 0.501212 O\n0.642837 0.385418 0.022407 O\n0.631711 0.377235 0.505013 O\n0.642313 0.880573 0.019839 O\n0.631403 0.872886 0.502875 O\n0.366787 0.114530 0.483882 O\n0.375098 0.116822 0.991894 O\n0.370711 0.619864 0.487737 O\n0.380326 0.618872 0.996261 O\n0.875581 0.118869 0.490307 O\n0.881220 0.122807 0.999127 O\n0.873636 0.619141 0.487707 O\n0.878939 0.615092 0.991301 O\n0.392494 0.387760 0.019347 O\n0.378782 0.375285 0.502717 O\n0.391201 0.888263 0.021255 O\n0.376588 0.874124 0.501347 O\n0.894221 0.390799 0.024416 O\n0.882796 0.380551 0.503660 O\n0.893852 0.888996 0.021306 O\n0.879974 0.875541 0.501884 O\n0.098834 0.110049 0.146988 O\n0.078422 0.075804 0.625334 O\n0.095020 0.612328 0.143953 O\n0.073801 0.585754 0.627100 O\n0.587322 0.099475 0.128253 O\n0.568122 0.079904 0.623119 O\n0.596968 0.608156 0.142299 O\n0.572063 0.581199 0.626317 O\n0.441220 0.419173 0.368517 O\n0.457934 0.414679 0.878534 O\n0.441918 0.914921 0.368711 O\n0.455712 0.916775 0.880486 O\n0.927630 0.411750 0.351624 O\n0.952456 0.409446 0.877978 O\n0.950514 0.916756 0.368420 O\n0.954988 0.909461 0.879514 O\n0.334320 0.280491 0.128084 O\n0.322845 0.293700 0.625579 O\n0.328607 0.778982 0.129599 O\n0.320180 0.793213 0.627630 O\n0.835222 0.288929 0.141084 O\n0.823957 0.298738 0.627100 O\n0.842546 0.777177 0.128117 O\n0.826106 0.791567 0.626619 O\n0.183043 0.199557 0.348642 O\n0.198272 0.215958 0.879284 O\n0.183577 0.703641 0.346242 O\n0.202301 0.721923 0.881603 O\n0.694551 0.203262 0.370050 O\n0.704526 0.223609 0.880266 O\n0.686925 0.693864 0.350206 O\n0.711809 0.712825 0.879790 O\n0.413668 0.072520 0.240011 O\n0.428845 0.071751 0.751902 O\n0.436672 0.564254 0.237407 O\n0.430895 0.576774 0.753777 O\n0.930979 0.067767 0.237859 O\n0.928554 0.071984 0.750266 O\n0.932942 0.559638 0.237836 O\n0.926049 0.584624 0.761596 O\n0.168400 0.436715 0.238796 O\n0.179388 0.432140 0.752105 O\n0.158664 0.930581 0.246765 O\n0.177953 0.924439 0.762137 O\n0.663675 0.421042 0.237669 O\n0.675365 0.422026 0.759320 O\n0.670375 0.920372 0.239581 O\n0.682546 0.931440 0.753672 O\n",
"nsites": 144,
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"elements": [
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"Ca",
"Ti",
"Mn",
"O"
],
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"density": 4.2695581447322315,
"density_atomic": 0.07217532307429494,
"volume": 1995.1417446621065,
"volume_molar": 8.343766960074435,
"formula_full": "Sr20 Ca12 Ti20 Mn12 O80",
"formula_reduced": "Sr5Ca3Ti5Mn3O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1175.05648802,
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"updated_at": "2021-11-28T01:35:28.041000Z",
"spacegroup": 1
},
{
"id": "mp-1197249",
"created_at": "2022-09-04T14:42:46.464837Z",
"structure_string": "Ho4 Fe10 Co24\n1.0\n0.000000 0.000000 -8.119414\n-4.177879 -7.231397 0.000000\n-4.177879 7.231397 0.000000\nHo Fe Co\n4 10 24\ndirect\n0.750000 0.999989 0.000011 Ho\n0.250000 0.000011 0.999989 Ho\n0.250000 0.666647 0.333353 Ho\n0.750000 0.333353 0.666647 Ho\n0.606258 0.666781 0.333219 Fe\n0.393742 0.333219 0.666781 Fe\n0.106258 0.333219 0.666781 Fe\n0.893742 0.666781 0.333219 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.673282 0.045768 Co\n0.750000 0.372492 0.326672 Co\n0.750000 0.954242 0.627481 Co\n0.750000 0.372519 0.045758 Co\n0.750000 0.954232 0.326718 Co\n0.750000 0.673328 0.627508 Co\n0.250000 0.326718 0.954232 Co\n0.250000 0.627508 0.673328 Co\n0.250000 0.045758 0.372519 Co\n0.250000 0.627481 0.954242 Co\n0.250000 0.045768 0.673282 Co\n0.250000 0.326672 0.372492 Co\n0.482456 0.836056 0.672083 Co\n0.482606 0.836159 0.163841 Co\n0.482456 0.327917 0.163944 Co\n0.517544 0.163944 0.327917 Co\n0.517394 0.163841 0.836159 Co\n0.517544 0.672083 0.836056 Co\n0.982456 0.163944 0.327917 Co\n0.982606 0.163841 0.836159 Co\n0.982456 0.672083 0.836056 Co\n0.017544 0.836056 0.672083 Co\n0.017394 0.836159 0.163841 Co\n0.017544 0.327917 0.163944 Co\n",
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"elements": [
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"density": 8.910374229680974,
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"volume": 490.6058747227255,
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"formula_full": "Ho4 Fe10 Co24",
"formula_reduced": "Ho2Fe5Co12",
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"energy": -277.66404709,
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},
{
"id": "mp-764813",
"created_at": "2022-09-04T14:43:02.367149Z",
"structure_string": "Fe12 O12 F12\n1.0\n3.087248 0.000000 0.000000\n0.000000 9.488148 0.000000\n0.000000 0.027890 14.259626\nFe O F\n12 12 12\ndirect\n0.000000 0.009052 0.993357 Fe\n0.000000 0.495100 0.994808 Fe\n0.500000 0.254818 0.850927 Fe\n0.500000 0.747241 0.851894 Fe\n0.000000 0.005853 0.661956 Fe\n0.000000 0.497227 0.658601 Fe\n0.500000 0.719462 0.500033 Fe\n0.500000 0.250484 0.514094 Fe\n0.000000 0.993383 0.327005 Fe\n0.000000 0.514836 0.330642 Fe\n0.500000 0.253714 0.145800 Fe\n0.500000 0.750578 0.179206 Fe\n0.500000 0.410745 0.934572 O\n0.500000 0.905637 0.935936 O\n0.000000 0.152193 0.892257 O\n0.000000 0.654070 0.899563 O\n0.500000 0.400030 0.600246 O\n0.000000 0.145388 0.566914 O\n0.000000 0.660123 0.566366 O\n0.500000 0.590127 0.396244 O\n0.500000 0.907207 0.271369 O\n0.000000 0.651068 0.229664 O\n0.000000 0.355521 0.101815 O\n0.500000 0.094302 0.062820 O\n0.000000 0.343260 0.767128 F\n0.000000 0.854211 0.762146 F\n0.500000 0.094123 0.729388 F\n0.500000 0.597880 0.733102 F\n0.500000 0.902260 0.603434 F\n0.000000 0.338347 0.433907 F\n0.000000 0.854391 0.436116 F\n0.500000 0.097404 0.396515 F\n0.500000 0.394317 0.270566 F\n0.000000 0.153105 0.232296 F\n0.000000 0.844768 0.103944 F\n0.500000 0.607777 0.065373 F\n",
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"elements": [
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"formula_full": "Fe12 O12 F12",
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{
"id": "mp-1219348",
"created_at": "2022-09-04T14:40:28.491964Z",
"structure_string": "Sm4 Cr3 Fe31\n1.0\n4.214850 2.432906 4.147691\n-4.214850 2.432906 4.147691\n0.000000 -9.770825 8.318331\nSm Cr Fe\n4 3 31\ndirect\n0.659540 0.659540 0.328558 Sm\n0.655759 0.655759 0.828821 Sm\n0.343675 0.343675 0.170863 Sm\n0.345323 0.345323 0.674050 Sm\n0.912262 0.912262 0.955393 Cr\n0.088228 0.088228 0.045240 Cr\n0.092259 0.092259 0.546412 Cr\n0.001100 0.001100 0.248015 Fe\n0.999528 0.999528 0.751011 Fe\n0.000848 0.498760 0.501058 Fe\n0.999764 0.500501 0.999402 Fe\n0.500501 0.999764 0.999402 Fe\n0.498760 0.000848 0.501058 Fe\n0.845332 0.341055 0.168839 Fe\n0.844590 0.338648 0.670668 Fe\n0.339274 0.339274 0.422545 Fe\n0.338264 0.338264 0.923453 Fe\n0.341055 0.845332 0.168839 Fe\n0.338648 0.844590 0.670668 Fe\n0.156142 0.659116 0.329576 Fe\n0.155154 0.660370 0.830082 Fe\n0.661674 0.661674 0.076494 Fe\n0.659998 0.659998 0.578564 Fe\n0.659116 0.156142 0.329576 Fe\n0.660370 0.155154 0.830082 Fe\n0.296396 0.702223 0.500088 Fe\n0.294167 0.705796 0.999713 Fe\n0.705652 0.999758 0.146024 Fe\n0.704296 0.998922 0.647118 Fe\n0.998883 0.293922 0.352290 Fe\n0.000718 0.293480 0.853911 Fe\n0.293922 0.998883 0.352290 Fe\n0.293480 0.000718 0.853911 Fe\n0.999758 0.705652 0.146024 Fe\n0.998922 0.704296 0.647118 Fe\n0.702223 0.296396 0.500088 Fe\n0.705796 0.294167 0.999713 Fe\n0.908623 0.908623 0.453044 Fe\n",
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"elements": [
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],
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"formula_full": "Sm4 Cr3 Fe31",
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"energy": -309.05143726,
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},
{
"id": "mp-1197659",
"created_at": "2022-09-04T14:39:08.339989Z",
"structure_string": "Dy4 Nb4 Fe30\n1.0\n0.000089 0.000096 -8.474969\n-4.245881 -7.354524 0.000128\n-4.246174 7.354693 -0.000039\nDy Nb Fe\n4 4 30\ndirect\n0.750037 0.999974 0.000025 Dy\n0.249963 0.000026 0.999975 Dy\n0.249976 0.666727 0.333281 Dy\n0.750024 0.333273 0.666719 Dy\n0.599111 0.666719 0.333288 Nb\n0.400889 0.333281 0.666712 Nb\n0.099075 0.333272 0.666710 Nb\n0.900925 0.666728 0.333290 Nb\n0.499999 0.500000 0.999999 Fe\n0.499999 0.500000 0.500000 Fe\n0.499999 0.000000 0.500001 Fe\n0.000001 0.500000 0.000000 Fe\n0.000001 0.500000 0.500000 Fe\n0.000001 0.000000 0.500000 Fe\n0.750019 0.670130 0.028326 Fe\n0.750015 0.358227 0.329945 Fe\n0.750022 0.971740 0.641777 Fe\n0.750019 0.358222 0.028258 Fe\n0.750022 0.971678 0.329874 Fe\n0.750015 0.670059 0.641772 Fe\n0.249981 0.329870 0.971674 Fe\n0.249985 0.641773 0.670056 Fe\n0.249978 0.028260 0.358223 Fe\n0.249981 0.641778 0.971741 Fe\n0.249978 0.028323 0.670127 Fe\n0.249985 0.329940 0.358229 Fe\n0.488426 0.837047 0.674002 Fe\n0.488476 0.837005 0.163001 Fe\n0.488424 0.325997 0.162955 Fe\n0.511573 0.162953 0.325999 Fe\n0.511523 0.162995 0.836999 Fe\n0.511575 0.674003 0.837044 Fe\n0.988443 0.162943 0.325990 Fe\n0.988491 0.162988 0.836999 Fe\n0.988441 0.674015 0.837053 Fe\n0.011558 0.837058 0.674010 Fe\n0.011510 0.837012 0.163001 Fe\n0.011560 0.325984 0.162946 Fe\n",
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{
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"id": "mp-775195",
"created_at": "2022-09-04T14:44:31.441883Z",
"structure_string": "Li12 Mn11 Fe1 P12 O48\n1.0\n18.522105 0.000000 0.000000\n0.000000 4.787970 0.000000\n0.000000 0.005505 10.542683\nLi Mn Fe P O\n12 11 1 12 48\ndirect\n0.916666 0.000016 0.999992 Li\n0.250046 0.999970 0.999996 Li\n0.083334 0.000016 0.999992 Li\n0.749954 0.999970 0.999996 Li\n0.583079 0.000083 0.999477 Li\n0.416921 0.000083 0.999477 Li\n0.083315 0.499937 0.500000 Li\n0.250126 0.499881 0.500102 Li\n0.749874 0.499881 0.500102 Li\n0.916685 0.499937 0.500000 Li\n0.417052 0.500180 0.500281 Li\n0.582948 0.500180 0.500281 Li\n0.000000 0.972364 0.281272 Mn\n0.666502 0.972014 0.281373 Mn\n0.333498 0.972014 0.281373 Mn\n0.666281 0.528131 0.781344 Mn\n0.333719 0.528131 0.781344 Mn\n0.000000 0.528037 0.781309 Mn\n0.166715 0.472120 0.218741 Mn\n0.833285 0.472120 0.218741 Mn\n0.500000 0.472752 0.218678 Mn\n0.166799 0.027986 0.718761 Mn\n0.833201 0.027986 0.718761 Mn\n0.500000 0.030888 0.718634 Fe\n0.166695 0.909555 0.408079 P\n0.833305 0.909555 0.408079 P\n0.500000 0.910695 0.408951 P\n0.166688 0.590420 0.907946 P\n0.833312 0.590420 0.907946 P\n0.500000 0.591462 0.906075 P\n0.000000 0.409588 0.091975 P\n0.666635 0.409575 0.091982 P\n0.333365 0.409575 0.091982 P\n0.000000 0.090099 0.591968 P\n0.666087 0.088882 0.592364 P\n0.333913 0.088882 0.592364 P\n0.166664 0.787585 0.544935 O\n0.833336 0.787585 0.544935 O\n0.500000 0.790722 0.546267 O\n0.233581 0.776797 0.338769 O\n0.099823 0.776834 0.338694 O\n0.900177 0.776834 0.338694 O\n0.766419 0.776797 0.338769 O\n0.566780 0.776828 0.339504 O\n0.433220 0.776828 0.339504 O\n0.000000 0.769257 0.595830 O\n0.666773 0.768084 0.595856 O\n0.333227 0.768084 0.595856 O\n0.000000 0.730579 0.096062 O\n0.333337 0.730514 0.096037 O\n0.666663 0.730514 0.096037 O\n0.233582 0.723282 0.838733 O\n0.099829 0.723502 0.838716 O\n0.766418 0.723282 0.838733 O\n0.566790 0.726542 0.837323 O\n0.900171 0.723502 0.838716 O\n0.433210 0.726542 0.837323 O\n0.166625 0.712359 0.044923 O\n0.833375 0.712359 0.044923 O\n0.500000 0.710918 0.043644 O\n0.000000 0.287666 0.955208 O\n0.666617 0.287831 0.955117 O\n0.333383 0.287831 0.955117 O\n0.066890 0.276648 0.161304 O\n0.933110 0.276648 0.161304 O\n0.733536 0.276572 0.161263 O\n0.400212 0.276637 0.161361 O\n0.266464 0.276572 0.161263 O\n0.599788 0.276637 0.161361 O\n0.166658 0.269530 0.903991 O\n0.833342 0.269530 0.903991 O\n0.500000 0.270056 0.902272 O\n0.166685 0.230568 0.404019 O\n0.500000 0.231547 0.403797 O\n0.833315 0.230568 0.404019 O\n0.066897 0.223064 0.661085 O\n0.933103 0.223064 0.661085 O\n0.732742 0.223290 0.661672 O\n0.267258 0.223290 0.661672 O\n0.401400 0.217817 0.662099 O\n0.598600 0.217817 0.662099 O\n0.000000 0.212154 0.454937 O\n0.666176 0.212578 0.455723 O\n0.333824 0.212578 0.455723 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.3445084731652064,
"density_atomic": 0.08984344066095623,
"volume": 934.9597408784941,
"volume_molar": 6.702927576789783,
"formula_full": "Li12 Mn11 Fe1 P12 O48",
"formula_reduced": "Li12Mn11Fe(PO4)12",
"formula_anonymous": "AB11C12D12E48",
"energy": -654.89217035,
"energy_per_atom": -7.796335361309524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -601.31217035,
"band_gap": 3.6905,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 59.0771691,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.750000Z",
"spacegroup": 6
}
]
}