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{
"id": "mp-1522676",
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"structure_string": "Sm1 Eu1 Fe2 O6\n1.0\n0.000000 -0.000000 3.881561\n5.507525 0.000000 0.000000\n0.000000 5.507525 0.000000\nSm Eu Fe O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Sm\n0.500000 0.000000 -0.000000 Eu\n-0.000000 0.500000 -0.000000 Fe\n0.000000 -0.000000 0.500000 Fe\n0.500000 0.500000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.257433 0.257433 O\n0.000000 0.742567 0.742567 O\n0.000000 0.257433 0.742567 O\n-0.000000 0.742567 0.257433 O\n",
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{
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"structure_string": "Ta4 Fe4 Si4\n1.0\n6.175422 0.000000 0.000000\n0.000000 3.738299 0.000000\n0.000000 0.000000 6.983151\nTa Fe Si\n4 4 4\ndirect\n0.015845 0.250000 0.312813 Ta\n0.515845 0.250000 0.187187 Ta\n0.984155 0.750000 0.687187 Ta\n0.484155 0.750000 0.812813 Ta\n0.148795 0.250000 0.935426 Fe\n0.648795 0.250000 0.564574 Fe\n0.851205 0.750000 0.064574 Fe\n0.351205 0.750000 0.435426 Fe\n0.277889 0.250000 0.615197 Si\n0.777889 0.250000 0.884803 Si\n0.722111 0.750000 0.384803 Si\n0.222111 0.750000 0.115197 Si\n",
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"formula_full": "Ta4 Fe4 Si4",
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{
"id": "mp-1028051",
"created_at": "2022-09-04T14:39:07.529446Z",
"structure_string": "K1 Y1 Mg14\n1.0\n6.637377 -0.000132 0.000000\n-3.318803 5.748335 0.000000\n0.000000 0.000000 10.595525\nK Y Mg\n1 1 14\ndirect\n0.166143 0.833071 0.125000 K\n0.172309 0.336154 0.125000 Y\n0.165400 0.332699 0.625000 Mg\n0.166585 0.833292 0.625000 Mg\n0.662477 0.328392 0.125000 Mg\n0.667518 0.334028 0.625000 Mg\n0.662477 0.834085 0.125000 Mg\n0.667518 0.833489 0.625000 Mg\n0.339455 0.176173 0.386876 Mg\n0.339455 0.176173 0.863124 Mg\n0.339455 0.663283 0.386876 Mg\n0.339455 0.663283 0.863124 Mg\n0.832555 0.166278 0.376484 Mg\n0.832555 0.166278 0.873516 Mg\n0.823321 0.661661 0.382715 Mg\n0.823321 0.661661 0.867285 Mg\n",
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"formula_full": "K1 Y1 Mg14",
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{
"id": "mp-548402",
"created_at": "2022-09-04T14:39:09.964677Z",
"structure_string": "Na1 W2 Br6 O2\n1.0\n3.722999 0.000000 0.843999\n1.363802 8.541736 2.617412\n-0.090192 0.318271 9.031187\nNa W Br O\n1 2 6 2\ndirect\n0.500000 0.500066 0.499933 Na\n0.000000 0.138629 0.861371 W\n0.000000 0.861324 0.138676 W\n0.121288 0.200433 0.556991 Br\n0.852207 0.147785 0.147802 Br\n0.878712 0.443008 0.799568 Br\n0.878681 0.799613 0.443025 Br\n0.121318 0.556976 0.200387 Br\n0.147793 0.852199 0.852215 Br\n0.500000 0.861842 0.138158 O\n0.500000 0.138125 0.861875 O\n",
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{
"id": "mp-6961",
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"structure_string": "Sr1 Sb2 Pd2\n1.0\n-2.346007 2.346007 5.537326\n2.346007 -2.346007 5.537326\n2.346007 2.346007 -5.537326\nSr Sb Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.367919 0.367919 0.000000 Sb\n0.632081 0.632081 0.000000 Sb\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
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"formula_full": "Sr1 Sb2 Pd2",
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"spacegroup": 139
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{
"id": "mp-1245367",
"created_at": "2022-09-04T14:39:09.448556Z",
"structure_string": "Na16 Mo16 N32\n1.0\n5.656099 0.000000 0.000000\n0.000000 11.244832 0.000000\n0.000000 0.000000 15.519688\nNa Mo N\n16 16 32\ndirect\n0.279274 0.999499 0.443731 Na\n0.779274 0.500501 0.556269 Na\n0.720726 0.499499 0.056269 Na\n0.220726 0.000501 0.943731 Na\n0.720726 0.000501 0.556269 Na\n0.220726 0.499499 0.443731 Na\n0.279274 0.500501 0.943731 Na\n0.779274 0.999499 0.056269 Na\n0.234551 0.277245 0.314226 Na\n0.734551 0.222755 0.685774 Na\n0.765449 0.777245 0.185774 Na\n0.265449 0.722755 0.814226 Na\n0.765449 0.722755 0.685774 Na\n0.265449 0.777245 0.314226 Na\n0.234551 0.222755 0.814226 Na\n0.734551 0.277245 0.185774 Na\n0.787782 0.020690 0.308488 Mo\n0.287782 0.479310 0.691512 Mo\n0.212218 0.520690 0.191512 Mo\n0.712218 0.979310 0.808488 Mo\n0.212218 0.979310 0.691512 Mo\n0.712218 0.520690 0.308488 Mo\n0.787782 0.479310 0.808488 Mo\n0.287782 0.020690 0.191512 Mo\n0.727324 0.271612 0.432136 Mo\n0.227324 0.228388 0.567864 Mo\n0.272676 0.771612 0.067864 Mo\n0.772676 0.728388 0.932136 Mo\n0.272676 0.728388 0.567864 Mo\n0.772676 0.771612 0.432136 Mo\n0.727324 0.228388 0.932136 Mo\n0.227324 0.271612 0.067864 Mo\n0.997547 0.311385 0.503349 N\n0.497547 0.188615 0.496651 N\n0.002453 0.811385 0.996651 N\n0.502453 0.688615 0.003349 N\n0.002453 0.688615 0.496651 N\n0.502453 0.811385 0.503349 N\n0.997547 0.188615 0.003349 N\n0.497547 0.311385 0.996651 N\n0.592988 0.418399 0.397226 N\n0.092988 0.081601 0.602774 N\n0.407012 0.918399 0.102774 N\n0.907012 0.581601 0.897226 N\n0.407012 0.581601 0.602774 N\n0.907012 0.918399 0.397226 N\n0.592988 0.081601 0.897226 N\n0.092988 0.418399 0.102774 N\n0.834633 0.185602 0.333408 N\n0.334633 0.314398 0.666592 N\n0.165367 0.685602 0.166592 N\n0.665367 0.814398 0.833408 N\n0.165367 0.814398 0.666592 N\n0.665367 0.685602 0.333408 N\n0.834633 0.314398 0.833408 N\n0.334633 0.185602 0.166592 N\n0.541547 0.488903 0.204753 N\n0.041547 0.011097 0.795247 N\n0.458453 0.988903 0.295247 N\n0.958453 0.511097 0.704753 N\n0.458453 0.511097 0.795247 N\n0.958453 0.988903 0.204753 N\n0.541547 0.011097 0.704753 N\n0.041547 0.488903 0.295247 N\n",
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"formula_full": "Na16 Mo16 N32",
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{
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"structure_string": "Nd2 Cd4 Pd2\n1.0\n2.152576 -5.098559 0.000000\n2.152576 5.098559 0.000000\n0.000000 0.000000 8.462938\nNd Cd Pd\n2 4 2\ndirect\n0.934841 0.065159 0.250000 Nd\n0.065159 0.934841 0.750000 Nd\n0.643797 0.356203 0.450980 Cd\n0.356203 0.643797 0.549020 Cd\n0.643797 0.356203 0.049020 Cd\n0.356203 0.643797 0.950980 Cd\n0.223551 0.776449 0.250000 Pd\n0.776449 0.223551 0.750000 Pd\n",
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{
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"structure_string": "Co8 O12 F4\n1.0\n-0.000603 0.003499 -6.006136\n4.642165 4.640178 -0.002631\n4.296190 -4.292780 -3.000118\nCo O F\n8 12 4\ndirect\n0.750269 0.500141 0.999284 Co\n0.499726 0.999852 0.500725 Co\n0.998669 0.965554 0.000273 Co\n0.500917 0.034823 0.000285 Co\n0.749082 0.465167 0.499722 Co\n0.251329 0.534430 0.499735 Co\n0.000364 0.999761 0.499491 Co\n0.249635 0.500240 0.000512 Co\n0.152310 0.999638 0.193290 O\n0.647204 0.999879 0.206316 O\n0.097736 0.500371 0.306711 O\n0.602763 0.500141 0.293682 O\n0.501522 0.320908 0.997755 O\n0.748498 0.179098 0.502201 O\n0.000206 0.679406 0.998603 O\n0.249791 0.820589 0.501407 O\n0.351942 0.000395 0.794845 O\n0.848202 0.999997 0.805703 O\n0.401752 0.500011 0.694305 O\n0.898087 0.499613 0.705159 O\n0.996637 0.283966 0.001662 F\n0.253368 0.216032 0.498359 F\n0.502109 0.716401 0.001080 F\n0.747884 0.783586 0.498894 F\n",
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{
"id": "mp-1076207",
"created_at": "2022-09-04T14:39:08.164046Z",
"structure_string": "Ca28 Mg4 Ti4 Mn28 O80\n1.0\n-0.024648 -0.057951 10.914664\n11.155274 0.014015 -0.024895\n-5.545438 15.023059 -5.524998\nCa Mg Ti Mn O\n28 4 4 28 80\ndirect\n0.306147 0.064840 0.605844 Ca\n0.309064 0.565163 0.608139 Ca\n0.807719 0.062112 0.605119 Ca\n0.802092 0.560472 0.109675 Ca\n0.806839 0.564761 0.608838 Ca\n0.195724 0.432206 0.390050 Ca\n0.203321 0.435512 0.895736 Ca\n0.194116 0.936386 0.388177 Ca\n0.190147 0.941622 0.893163 Ca\n0.694501 0.433201 0.391602 Ca\n0.686422 0.430357 0.889637 Ca\n0.690172 0.934116 0.389568 Ca\n0.692378 0.940768 0.889796 Ca\n0.055799 0.293584 0.111726 Ca\n0.051503 0.290181 0.605968 Ca\n0.056623 0.795144 0.608921 Ca\n0.555535 0.299666 0.111200 Ca\n0.557147 0.293511 0.606823 Ca\n0.547554 0.781109 0.112952 Ca\n0.557077 0.792473 0.607573 Ca\n0.441167 0.203292 0.386618 Ca\n0.444733 0.210019 0.892410 Ca\n0.444718 0.707067 0.388060 Ca\n0.432759 0.701195 0.885701 Ca\n0.939128 0.203442 0.386997 Ca\n0.945487 0.199034 0.890769 Ca\n0.953138 0.707395 0.391306 Ca\n0.947513 0.704925 0.890087 Ca\n0.282819 0.084886 0.123819 Mg\n0.276293 0.584585 0.119754 Mg\n0.778031 0.089553 0.121826 Mg\n0.032118 0.785308 0.124084 Mg\n0.013699 0.996718 0.008357 Ti\n0.005165 0.500107 0.996644 Ti\n0.504497 0.002138 0.002389 Ti\n0.758273 0.757765 0.003478 Ti\n0.004825 0.996194 0.496381 Mn\n0.008260 0.500157 0.499793 Mn\n0.503799 0.997714 0.497483 Mn\n0.505082 0.499581 0.000676 Mn\n0.507572 0.499186 0.498839 Mn\n0.260489 0.251692 0.005657 Mn\n0.254353 0.250927 0.498637 Mn\n0.261653 0.751964 0.001975 Mn\n0.259285 0.750173 0.500514 Mn\n0.758621 0.245086 0.000934 Mn\n0.755526 0.248486 0.498262 Mn\n0.755471 0.746685 0.497796 Mn\n0.091886 0.088134 0.245207 Mn\n0.107541 0.101393 0.750921 Mn\n0.108412 0.599912 0.250256 Mn\n0.105793 0.590367 0.750352 Mn\n0.594637 0.088931 0.245781 Mn\n0.610446 0.099738 0.748963 Mn\n0.598140 0.595505 0.247179 Mn\n0.615597 0.592927 0.752164 Mn\n0.355394 0.407104 0.246233 Mn\n0.355783 0.401155 0.748237 Mn\n0.339561 0.900747 0.240866 Mn\n0.364167 0.911224 0.751262 Mn\n0.858773 0.406105 0.251331 Mn\n0.858405 0.399392 0.750472 Mn\n0.850667 0.907378 0.245808 Mn\n0.864203 0.905001 0.750619 Mn\n0.122531 0.121305 0.488752 O\n0.117262 0.129577 0.984664 O\n0.124791 0.618334 0.482832 O\n0.121997 0.625122 0.980498 O\n0.619620 0.117678 0.483315 O\n0.619912 0.123308 0.979580 O\n0.623410 0.617231 0.483434 O\n0.624207 0.636146 0.988019 O\n0.164794 0.400022 0.034185 O\n0.140383 0.383351 0.518224 O\n0.179002 0.911737 0.026224 O\n0.139998 0.881322 0.517427 O\n0.643341 0.377484 0.009591 O\n0.639829 0.381019 0.516931 O\n0.678379 0.907934 0.028456 O\n0.636592 0.879066 0.512822 O\n0.371958 0.117632 0.487763 O\n0.371549 0.108784 0.981721 O\n0.373707 0.615378 0.481459 O\n0.368157 0.614804 0.979793 O\n0.869658 0.111458 0.480817 O\n0.873604 0.101772 0.989339 O\n0.872173 0.613330 0.478930 O\n0.868161 0.598617 0.979802 O\n0.392867 0.370947 0.011733 O\n0.387674 0.383867 0.513567 O\n0.412502 0.872791 0.016589 O\n0.389988 0.885560 0.517534 O\n0.898343 0.376528 0.017173 O\n0.888329 0.383682 0.514630 O\n0.933385 0.860875 0.026255 O\n0.884154 0.878052 0.507263 O\n0.101047 0.106669 0.133149 O\n0.073728 0.092174 0.632122 O\n0.090148 0.612772 0.129860 O\n0.081520 0.599749 0.629438 O\n0.594318 0.105530 0.128698 O\n0.581267 0.094740 0.631866 O\n0.593173 0.587443 0.133095 O\n0.582030 0.597899 0.629150 O\n0.452213 0.401480 0.368465 O\n0.447248 0.406390 0.866016 O\n0.438957 0.906173 0.367854 O\n0.465786 0.900561 0.873955 O\n0.954175 0.399655 0.370575 O\n0.969175 0.396673 0.875546 O\n0.955736 0.904715 0.368332 O\n0.960918 0.904095 0.876004 O\n0.340068 0.264170 0.130433 O\n0.329613 0.287851 0.632173 O\n0.338175 0.761734 0.127531 O\n0.336580 0.781768 0.630510 O\n0.825717 0.272622 0.129377 O\n0.832456 0.277335 0.627217 O\n0.848710 0.770524 0.130694 O\n0.835948 0.782994 0.627706 O\n0.194119 0.211462 0.369179 O\n0.197077 0.214698 0.869895 O\n0.200137 0.721209 0.371245 O\n0.203304 0.726547 0.871683 O\n0.694960 0.216437 0.368508 O\n0.707945 0.210210 0.867906 O\n0.679166 0.711167 0.364998 O\n0.714829 0.728267 0.876656 O\n0.400097 0.074975 0.238664 O\n0.428639 0.087600 0.750908 O\n0.406826 0.581659 0.236525 O\n0.423923 0.565595 0.749843 O\n0.897440 0.082371 0.237429 O\n0.925673 0.081460 0.749794 O\n0.921596 0.575890 0.249065 O\n0.917037 0.575260 0.750462 O\n0.169014 0.427801 0.249615 O\n0.174651 0.415468 0.750635 O\n0.147432 0.908901 0.239678 O\n0.176735 0.939649 0.751857 O\n0.669274 0.437034 0.251227 O\n0.669099 0.415433 0.752119 O\n0.662281 0.916498 0.248123 O\n0.676024 0.936515 0.749495 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mg-Mn-O-Ti",
"density": 3.8450120356208535,
"density_atomic": 0.07884320072966014,
"volume": 1826.409870062878,
"volume_molar": 7.63812314095275,
"formula_full": "Ca28 Mg4 Ti4 Mn28 O80",
"formula_reduced": "Ca7MgTiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1130.30321861,
"energy_per_atom": -7.849327907013889,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1028.63921861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5892299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.471000Z",
"spacegroup": 1
},
{
"id": "mp-975129",
"created_at": "2022-09-04T14:39:09.466263Z",
"structure_string": "Rb2\n1.0\n2.525341 -4.374019 0.000000\n2.525341 4.374019 0.000000\n0.000000 0.000000 8.192657\nRb\n2\ndirect\n0.333333 0.666667 0.250000 Rb\n0.666667 0.333333 0.750000 Rb\n",
"nsites": 2,
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"elements": [
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],
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"density": 1.5682892113012328,
"density_atomic": 0.01105031179708523,
"volume": 180.99036812043127,
"volume_molar": 54.497473651272685,
"formula_full": "Rb2",
"formula_reduced": "Rb",
"formula_anonymous": "A",
"energy": -1.94102164,
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"updated_at": "2021-11-28T01:34:26.979000Z",
"spacegroup": 194
},
{
"id": "mp-1220678",
"created_at": "2022-09-04T14:39:09.474184Z",
"structure_string": "Nb2 Pd1\n1.0\n0.000000 2.148206 6.530934\n1.833177 0.000000 6.530934\n1.833177 2.148206 0.000000\nNb Pd\n2 1\ndirect\n0.336788 0.336788 0.663212 Nb\n0.663212 0.663212 0.336788 Nb\n0.000000 0.000000 0.000000 Pd\n",
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"elements": [
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],
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"density": 9.433924184220336,
"density_atomic": 0.05832243384640675,
"volume": 51.43818256797303,
"volume_molar": 10.325599195430394,
"formula_full": "Nb2 Pd1",
"formula_reduced": "Nb2Pd",
"formula_anonymous": "AB2",
"energy": -26.07874005,
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"updated_at": "2021-11-28T01:34:24.761000Z",
"spacegroup": 69
},
{
"id": "mp-4454",
"created_at": "2022-09-04T14:39:12.970030Z",
"structure_string": "Ce1 Co3 B2\n1.0\n2.519341 -4.363627 0.000000\n2.519341 4.363627 0.000000\n0.000000 0.000000 3.021369\nCe Co B\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n",
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"elements": [
"Ce",
"Co",
"B"
],
"chemical_system": "B-Ce-Co",
"density": 8.462285041176822,
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"volume": 66.43062514078834,
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"formula_full": "Ce1 Co3 B2",
"formula_reduced": "CeCo3B2",
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"energy": -43.56105277,
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"updated_at": "2021-11-28T01:34:35.460000Z",
"spacegroup": 191
}
]
}