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{
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{
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.916168 0.000000 0.000000\n1.517888 6.304589 0.000000\n1.297196 0.101190 7.670079\nLi Mn Co O\n9 2 5 16\ndirect\n0.936760 0.880003 0.369857 Li\n0.682668 0.369851 0.882863 Li\n0.573645 0.137933 0.608242 Li\n0.314910 0.613627 0.136731 Li\n0.188194 0.367612 0.880930 Li\n0.810964 0.617210 0.132487 Li\n0.440623 0.884138 0.369100 Li\n0.060163 0.131267 0.620461 Li\n0.628948 0.252897 0.248702 Li\n0.996169 0.999311 0.004830 Mn\n0.875092 0.751414 0.748058 Mn\n0.751963 0.505665 0.495218 Co\n0.500451 0.001539 0.004813 Co\n0.260953 0.489685 0.487030 Co\n0.376422 0.738388 0.746524 Co\n0.120866 0.252305 0.249869 Co\n0.200515 0.938212 0.178817 O\n0.956236 0.461177 0.675871 O\n0.849138 0.214263 0.434480 O\n0.608243 0.708973 0.924182 O\n0.456235 0.450525 0.694655 O\n0.081744 0.701955 0.924167 O\n0.728795 0.944957 0.162512 O\n0.330132 0.198930 0.440905 O\n0.660653 0.803222 0.576231 O\n0.400412 0.288108 0.067711 O\n0.276567 0.036068 0.835422 O\n0.038689 0.557503 0.310263 O\n0.920047 0.291150 0.060197 O\n0.531762 0.566211 0.335505 O\n0.138519 0.798500 0.576775 O\n0.803519 0.047400 0.816589 O\n",
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"spacegroup": 1
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{
"id": "mp-1093724",
"created_at": "2022-09-04T14:39:08.871989Z",
"structure_string": "Mn1 Si1 Os2\n1.0\n-4.757509 5.098402 6.966291\n4.757509 -5.098402 6.966291\n4.757509 5.098402 -6.966291\nMn Si Os\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Si\n0.000000 0.230429 0.230429 Os\n0.000000 0.769571 0.769571 Os\n",
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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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{
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"structure_string": "Ba1 Na1 Pr1 Sb1 O6\n1.0\n-0.000000 -4.339917 -4.339917\n4.339917 -0.000000 -4.339917\n4.339917 -4.339917 -0.000000\nBa Na Pr Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Na\n-0.000000 -0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sb\n0.730537 0.269463 0.269463 O\n0.269463 0.730537 0.730537 O\n0.730537 0.269463 0.730537 O\n0.269463 0.730537 0.269463 O\n0.730537 0.730537 0.269463 O\n0.269463 0.269463 0.730537 O\n",
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{
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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,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"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,
"nelements": 1,
"elements": [
"Rb"
],
"chemical_system": "Rb",
"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,
"energy_per_atom": -0.97051082,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1.94102164,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001746,
"is_theoretical": true,
"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",
"nsites": 3,
"nelements": 2,
"elements": [
"Nb",
"Pd"
],
"chemical_system": "Nb-Pd",
"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,
"energy_per_atom": -8.69291335,
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"updated_at": "2021-11-28T01:34:24.761000Z",
"spacegroup": 69
},
{
"id": "mp-1039350",
"created_at": "2022-09-04T14:40:37.901134Z",
"structure_string": "Ca2 Mg2\n1.0\n1.781854 6.211893 0.000000\n-1.781854 6.211893 0.000000\n0.000000 1.905377 5.682789\nCa Mg\n2 2\ndirect\n0.896386 0.896386 0.817664 Ca\n0.103614 0.103614 0.182336 Ca\n0.648261 0.648261 0.654557 Mg\n0.351739 0.351739 0.345443 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.6996625011854134,
"density_atomic": 0.03179599220343703,
"volume": 125.80201851878722,
"volume_molar": 18.939936585306587,
"formula_full": "Ca2 Mg2",
"formula_reduced": "CaMg",
"formula_anonymous": "AB",
"energy": -7.42868769,
"energy_per_atom": -1.8571719225,
"energy_above_hull": null,
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"total_magnetization": 0.0021957,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.984000Z",
"spacegroup": 12
}
]
}