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{
"id": "mp-14433",
"created_at": "2022-09-04T14:40:23.636862Z",
"structure_string": "Na2 Ge4 N6\n1.0\n2.922609 -4.978117 0.000000\n2.922609 4.978117 0.000000\n0.000000 0.000000 5.186497\nNa Ge N\n2 4 6\ndirect\n0.338692 0.338692 0.504713 Na\n0.661308 0.661308 0.004713 Na\n0.988317 0.324128 0.975537 Ge\n0.011683 0.675872 0.475537 Ge\n0.675872 0.011683 0.475537 Ge\n0.324128 0.988317 0.975537 Ge\n0.257964 0.257964 0.045654 N\n0.742036 0.742036 0.545654 N\n0.341340 0.923956 0.620279 N\n0.923956 0.341340 0.620279 N\n0.076044 0.658660 0.120279 N\n0.658660 0.076044 0.120279 N\n",
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"formula_full": "Na2 Ge4 N6",
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},
{
"id": "mp-1111008",
"created_at": "2022-09-04T14:40:27.437771Z",
"structure_string": "K1 Na2 Pd1 F6\n1.0\n0.000000 4.487819 4.487819\n4.487819 0.000000 4.487819\n4.487819 4.487819 0.000000\nK Na Pd F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Pd\n0.227591 0.227591 0.772409 F\n0.227591 0.772409 0.772409 F\n0.772409 0.772409 0.227591 F\n0.227591 0.772409 0.227591 F\n0.772409 0.227591 0.772409 F\n0.772409 0.227591 0.227591 F\n",
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"Pd",
"F"
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"volume": 180.77401105779234,
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"formula_full": "K1 Na2 Pd1 F6",
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"formula_anonymous": "ABC2D6",
"energy": -43.07090842,
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"updated_at": "2021-11-28T01:34:56.274000Z",
"spacegroup": 225
},
{
"id": "mp-1228697",
"created_at": "2022-09-04T14:40:07.109412Z",
"structure_string": "Ba4 Ce1 Eu3 Tl2 Cu4 O18\n1.0\n3.882462 0.000382 -0.000019\n1.941573 1.934266 15.693903\n-0.000763 -7.748122 0.001392\nBa Ce Eu Tl Cu O\n4 1 3 2 4 18\ndirect\n0.584936 0.830239 0.707362 Ba\n0.585014 0.830144 0.207718 Ba\n0.415433 0.169180 0.292312 Ba\n0.415197 0.169771 0.792372 Ba\n0.290225 0.419562 0.354809 Ce\n0.708105 0.583568 0.144598 Eu\n0.708182 0.583548 0.647277 Eu\n0.291349 0.417489 0.854417 Eu\n0.947758 0.000088 0.999866 Tl\n0.052988 0.999919 0.500010 Tl\n0.151258 0.698684 0.424773 Cu\n0.148647 0.700579 0.925209 Cu\n0.850612 0.300990 0.575735 Cu\n0.848903 0.301164 0.074592 Cu\n0.657813 0.685870 0.421543 O\n0.654148 0.689122 0.922242 O\n0.155905 0.687795 0.672716 O\n0.155839 0.687879 0.171409 O\n0.344825 0.312920 0.572651 O\n0.342874 0.312946 0.083834 O\n0.842714 0.315089 0.328641 O\n0.844268 0.311905 0.827846 O\n0.499889 0.999905 0.250342 O\n0.499471 0.000216 0.749754 O\n0.077261 0.865152 0.466331 O\n0.057295 0.865599 0.966230 O\n0.942421 0.134781 0.533523 O\n0.922593 0.134771 0.033913 O\n0.752600 0.494495 0.373741 O\n0.749605 0.500951 0.875294 O\n0.250843 0.497848 0.616618 O\n0.251030 0.497833 0.132321 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
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"Eu",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Ce-Cu-Eu-O-Tl",
"density": 7.3730787502667745,
"density_atomic": 0.06778061049078563,
"volume": 472.1114160568119,
"volume_molar": 8.884754380928266,
"formula_full": "Ba4 Ce1 Eu3 Tl2 Cu4 O18",
"formula_reduced": "Ba4CeEu3Tl2(Cu2O9)2",
"formula_anonymous": "AB2C3D4E4F18",
"energy": -227.8073588,
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"spacegroup": 1
},
{
"id": "mp-7534",
"created_at": "2022-09-04T14:40:24.547391Z",
"structure_string": "K4 Cd4 O6\n1.0\n6.722356 0.000000 0.000000\n0.000000 6.571018 0.000000\n0.000000 3.258200 6.081453\nK Cd O\n4 4 6\ndirect\n0.347250 0.844628 0.910973 K\n0.152750 0.844628 0.410973 K\n0.652750 0.155372 0.089027 K\n0.847250 0.155372 0.589027 K\n0.123606 0.339676 0.920464 Cd\n0.376394 0.339676 0.420464 Cd\n0.876394 0.660324 0.079536 Cd\n0.623606 0.660324 0.579536 Cd\n0.500000 0.000000 0.500000 O\n0.599616 0.632130 0.263095 O\n0.099616 0.367870 0.236905 O\n0.400384 0.367870 0.736905 O\n0.000000 0.000000 0.000000 O\n0.900384 0.632130 0.763095 O\n",
"nsites": 14,
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"elements": [
"K",
"Cd",
"O"
],
"chemical_system": "Cd-K-O",
"density": 4.339557791041977,
"density_atomic": 0.05211545288997115,
"volume": 268.6343344181912,
"volume_molar": 11.555384105966144,
"formula_full": "K4 Cd4 O6",
"formula_reduced": "K2Cd2O3",
"formula_anonymous": "A2B2C3",
"energy": -57.72856985,
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"total_magnetization": 1.3e-06,
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"updated_at": "2021-11-28T01:34:56.272000Z",
"spacegroup": 14
},
{
"id": "mp-1244927",
"created_at": "2022-09-04T14:40:23.599654Z",
"structure_string": "Ga50 N50\n1.0\n10.847955 -0.006101 0.113853\n-0.017248 11.784953 -0.219028\n0.121076 -0.221212 11.535103\nGa N\n50 50\ndirect\n0.064811 0.580434 0.720128 Ga\n0.226888 0.637648 0.413246 Ga\n0.159593 0.667748 0.100881 Ga\n0.938494 0.723192 0.551296 Ga\n0.110943 0.201778 0.134212 Ga\n0.499774 0.535552 0.766405 Ga\n0.469546 0.817918 0.789845 Ga\n0.100972 0.967968 0.090640 Ga\n0.443383 0.442917 0.510498 Ga\n0.862136 0.011979 0.188817 Ga\n0.259662 0.818099 0.902783 Ga\n0.189936 0.050256 0.802189 Ga\n0.706514 0.406715 0.922359 Ga\n0.801430 0.205414 0.148257 Ga\n0.816123 0.162099 0.498246 Ga\n0.444813 0.045293 0.796246 Ga\n0.025721 0.019540 0.558056 Ga\n0.599939 0.668835 0.985795 Ga\n0.653836 0.641798 0.413587 Ga\n0.747725 0.026001 0.680250 Ga\n0.054086 0.840520 0.319861 Ga\n0.465566 0.731873 0.191075 Ga\n0.952360 0.407033 0.563223 Ga\n0.632180 0.199163 0.945812 Ga\n0.244935 0.321181 0.417908 Ga\n0.603310 0.933225 0.011598 Ga\n0.982032 0.393966 0.112390 Ga\n0.982535 0.570141 0.315652 Ga\n0.492302 0.013578 0.522706 Ga\n0.877562 0.037561 0.933362 Ga\n0.944988 0.566040 0.974997 Ga\n0.682154 0.371779 0.648668 Ga\n0.009115 0.217251 0.658298 Ga\n0.186462 0.413337 0.610606 Ga\n0.357986 0.015504 0.067263 Ga\n0.010205 0.309652 0.895818 Ga\n0.660045 0.773596 0.609588 Ga\n0.767649 0.752966 0.819999 Ga\n0.223837 0.457251 0.838126 Ga\n0.764208 0.565455 0.163389 Ga\n0.805357 0.403051 0.370812 Ga\n0.844289 0.799393 0.073692 Ga\n0.934966 0.899420 0.711088 Ga\n0.404786 0.240329 0.696296 Ga\n0.484436 0.928188 0.306844 Ga\n0.360658 0.645214 0.991405 Ga\n0.185356 0.086051 0.341831 Ga\n0.431861 0.659832 0.523914 Ga\n0.753394 0.575878 0.675444 Ga\n0.051250 0.764091 0.837009 Ga\n0.296144 0.167955 0.457234 N\n0.515098 0.066808 0.954912 N\n0.552774 0.135974 0.219151 N\n0.082073 0.978296 0.408644 N\n0.036640 0.701306 0.407689 N\n0.048935 0.473085 0.869095 N\n0.787475 0.555552 0.326864 N\n0.362726 0.534057 0.871057 N\n0.757573 0.833234 0.361381 N\n0.199948 0.784178 0.226318 N\n0.499523 0.689718 0.677232 N\n0.610716 0.807063 0.895810 N\n0.998192 0.304769 0.343792 N\n0.924181 0.566500 0.615859 N\n0.134563 0.234068 0.785488 N\n0.111596 0.254082 0.307296 N\n0.781873 0.141387 0.834449 N\n0.572244 0.221597 0.443852 N\n0.004810 0.418390 0.396712 N\n0.703810 0.703611 0.118899 N\n0.307766 0.436739 0.231263 N\n0.262703 0.439172 0.144533 N\n0.364596 0.291674 0.949328 N\n0.971697 0.875635 0.175479 N\n0.227260 0.811568 0.595262 N\n0.223688 0.968322 0.964139 N\n0.640899 0.547228 0.870445 N\n0.474176 0.909203 0.139129 N\n0.276648 0.895654 0.599984 N\n0.574451 0.449536 0.181514 N\n0.531162 0.294313 0.394119 N\n0.982841 0.098145 0.063046 N\n0.710031 0.914797 0.336807 N\n0.906557 0.315385 0.251696 N\n0.221237 0.073101 0.177290 N\n0.024632 0.563979 0.146177 N\n0.286739 0.728053 0.276847 N\n0.524932 0.425261 0.099457 N\n0.786237 0.338304 0.781703 N\n0.825285 0.458718 0.043160 N\n0.776365 0.950773 0.042013 N\n0.371057 0.142122 0.538082 N\n0.484455 0.193767 0.179584 N\n0.234200 0.307918 0.748248 N\n0.787970 0.329269 0.514213 N\n0.500023 0.385177 0.662925 N\n0.596177 0.940502 0.634424 N\n0.857612 0.240541 0.798707 N\n0.290476 0.240431 0.992954 N\n0.902796 0.716225 0.931898 N\n",
"nsites": 100,
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"elements": [
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"N"
],
"chemical_system": "Ga-N",
"density": 4.716331169953047,
"density_atomic": 0.06784309554685612,
"volume": 1473.989345473403,
"volume_molar": 8.876571317181103,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
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"spacegroup": 1
},
{
"id": "mp-542874",
"created_at": "2022-09-04T14:40:09.022316Z",
"structure_string": "Li4 Al4 Si8 O24\n1.0\n8.536785 0.000000 0.000000\n0.000000 5.192159 0.000000\n0.000000 2.008224 8.961298\nLi Al Si O\n4 4 8 24\ndirect\n0.014949 0.972431 0.254910 Li\n0.514949 0.527569 0.745090 Li\n0.985051 0.027569 0.745090 Li\n0.485051 0.472431 0.254910 Li\n0.652319 0.972527 0.250321 Al\n0.152319 0.527473 0.749679 Al\n0.347681 0.027473 0.749679 Al\n0.847681 0.472527 0.250321 Al\n0.342551 0.229128 0.045951 Si\n0.842551 0.270872 0.954049 Si\n0.657449 0.770872 0.954049 Si\n0.157449 0.729128 0.045951 Si\n0.840866 0.680951 0.549696 Si\n0.340866 0.819049 0.450304 Si\n0.159134 0.319049 0.450304 Si\n0.659134 0.180951 0.549696 Si\n0.329736 0.301920 0.860946 O\n0.829736 0.198080 0.139054 O\n0.670264 0.698080 0.139054 O\n0.170264 0.801920 0.860946 O\n0.512965 0.169588 0.118611 O\n0.012965 0.330412 0.881389 O\n0.487035 0.830412 0.881389 O\n0.987035 0.669588 0.118611 O\n0.282592 0.488410 0.107238 O\n0.782592 0.011590 0.892762 O\n0.717408 0.511590 0.892762 O\n0.217408 0.988410 0.107238 O\n0.828859 0.746921 0.364183 O\n0.328859 0.753079 0.635817 O\n0.171141 0.253079 0.635817 O\n0.671141 0.246921 0.364183 O\n0.005872 0.727877 0.624388 O\n0.505872 0.772123 0.375612 O\n0.994128 0.272123 0.375612 O\n0.494128 0.227877 0.624388 O\n0.710649 0.870027 0.608013 O\n0.210649 0.629973 0.391987 O\n0.289351 0.129973 0.391987 O\n0.789351 0.370027 0.608013 O\n",
"nsites": 40,
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"elements": [
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"Al",
"Si",
"O"
],
"chemical_system": "Al-Li-O-Si",
"density": 3.1118505725697734,
"density_atomic": 0.10070400538343731,
"volume": 397.2036648164817,
"volume_molar": 5.980040949781782,
"formula_full": "Li4 Al4 Si8 O24",
"formula_reduced": "LiAl(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -312.43364637,
"energy_per_atom": -7.810841159250001,
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"updated_at": "2021-11-28T01:34:56.270000Z",
"spacegroup": 14
},
{
"id": "mp-1187768",
"created_at": "2022-09-04T14:40:30.167935Z",
"structure_string": "Y2 Zn1 Ga1\n1.0\n0.000000 3.574566 3.574566\n3.574566 0.000000 3.574566\n3.574566 3.574566 0.000000\nY Zn Ga\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 4,
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"elements": [
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],
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"volume": 91.3481920425727,
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"formula_full": "Y2 Zn1 Ga1",
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"formula_anonymous": "ABC2",
"energy": -19.26475187,
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"spacegroup": 225
},
{
"id": "mp-766531",
"created_at": "2022-09-04T14:40:15.587069Z",
"structure_string": "Li12 Mn3 Cr1 P4 C4 O28\n1.0\n6.566637 0.000000 0.000000\n0.000000 8.586117 0.000000\n0.000000 0.772171 9.980105\nLi Mn Cr P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.907862 0.620939 Li\n0.000000 0.907594 0.120120 Li\n0.222066 0.726781 0.877192 Li\n0.777934 0.726781 0.877192 Li\n0.221292 0.726578 0.376642 Li\n0.778708 0.726578 0.376642 Li\n0.723784 0.273024 0.623731 Li\n0.276216 0.273024 0.623731 Li\n0.723495 0.273332 0.122969 Li\n0.276505 0.273332 0.122969 Li\n0.500000 0.091650 0.879577 Li\n0.500000 0.090104 0.379084 Li\n0.500000 0.659770 0.611354 Mn\n0.500000 0.660256 0.110157 Mn\n0.000000 0.340864 0.889326 Mn\n0.000000 0.334997 0.392201 Cr\n0.000000 0.590010 0.639531 P\n0.000000 0.590066 0.140427 P\n0.500000 0.410258 0.860171 P\n0.500000 0.411586 0.359080 P\n0.500000 0.967001 0.647659 C\n0.500000 0.966965 0.148015 C\n0.000000 0.033208 0.852249 C\n0.000000 0.031998 0.352998 C\n0.500000 0.930692 0.525116 O\n0.000000 0.887966 0.822080 O\n0.500000 0.930850 0.025240 O\n0.500000 0.856114 0.744633 O\n0.000000 0.887740 0.320627 O\n0.500000 0.855956 0.244787 O\n0.184547 0.689244 0.585654 O\n0.815453 0.689244 0.585654 O\n0.184649 0.689086 0.085175 O\n0.815351 0.689086 0.085175 O\n0.500000 0.578841 0.905492 O\n0.000000 0.576851 0.796339 O\n0.500000 0.579144 0.405904 O\n0.000000 0.579536 0.296500 O\n0.500000 0.423355 0.703328 O\n0.000000 0.421516 0.593843 O\n0.500000 0.423649 0.202750 O\n0.000000 0.421715 0.093949 O\n0.315569 0.310853 0.914185 O\n0.684431 0.310853 0.914185 O\n0.686332 0.312713 0.412767 O\n0.313668 0.312713 0.412767 O\n0.000000 0.144197 0.755396 O\n0.500000 0.112336 0.677579 O\n0.000000 0.145240 0.257827 O\n0.000000 0.069270 0.974961 O\n0.500000 0.112153 0.178132 O\n0.000000 0.065470 0.475996 O\n",
"nsites": 52,
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"elements": [
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"Mn",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-Mn-O-P",
"density": 2.7150197526752,
"density_atomic": 0.0924120110954755,
"volume": 562.6974176146451,
"volume_molar": 6.516621258007493,
"formula_full": "Li12 Mn3 Cr1 P4 C4 O28",
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