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{
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{
"id": "mp-541106",
"created_at": "2022-09-04T14:46:27.494368Z",
"structure_string": "Nb4 Se18\n1.0\n8.525162 0.000000 0.000000\n-0.656190 8.746075 0.000000\n-0.925859 -1.618430 8.641700\nNb Se\n4 18\ndirect\n0.089646 0.097947 0.138100 Nb\n0.910354 0.902053 0.861900 Nb\n0.414478 0.361944 0.398397 Nb\n0.585522 0.638056 0.601603 Nb\n0.978874 0.184436 0.406373 Se\n0.021126 0.815564 0.593627 Se\n0.338828 0.477405 0.679313 Se\n0.661172 0.522595 0.320687 Se\n0.612820 0.790725 0.904644 Se\n0.387180 0.209275 0.095356 Se\n0.960435 0.813164 0.136628 Se\n0.039565 0.186836 0.863372 Se\n0.265440 0.080683 0.406740 Se\n0.734560 0.919317 0.593260 Se\n0.571119 0.352041 0.670739 Se\n0.428881 0.647959 0.329261 Se\n0.179239 0.827810 0.998552 Se\n0.820761 0.172190 0.001448 Se\n0.896545 0.604988 0.691830 Se\n0.103455 0.395012 0.308170 Se\n0.540961 0.103901 0.288676 Se\n0.459039 0.896099 0.711324 Se\n",
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{
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"created_at": "2022-09-04T14:46:27.932029Z",
"structure_string": "K2 Cu2 C2 O6 F2\n1.0\n4.065878 0.000000 0.000000\n0.000000 5.147864 0.000000\n0.000000 0.000000 9.042628\nK Cu C O F\n2 2 2 6 2\ndirect\n0.500000 0.710351 0.077349 K\n0.500000 0.289649 0.577349 K\n0.000000 0.791354 0.732336 Cu\n0.000000 0.208646 0.232336 Cu\n0.000000 0.784430 0.413655 C\n0.000000 0.215570 0.913655 C\n0.000000 0.330273 0.788928 O\n0.000000 0.038599 0.423564 O\n0.000000 0.648448 0.535348 O\n0.000000 0.669727 0.288928 O\n0.000000 0.351552 0.035348 O\n0.000000 0.961401 0.923564 O\n0.500000 0.804059 0.728821 F\n0.500000 0.195941 0.228821 F\n",
"nsites": 14,
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"density": 3.18744173850976,
"density_atomic": 0.07396937729953844,
"volume": 189.2675119233072,
"volume_molar": 8.141397129265245,
"formula_full": "K2 Cu2 C2 O6 F2",
"formula_reduced": "KCuCO3F",
"formula_anonymous": "ABCDE3",
"energy": -88.90522217,
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"updated_at": "2021-11-28T01:37:39.962000Z",
"spacegroup": 26
},
{
"id": "mp-867542",
"created_at": "2022-09-04T14:46:27.076421Z",
"structure_string": "Ba16 Bi12 O42\n1.0\n8.888623 0.000000 0.000000\n-4.304138 9.915769 0.000000\n-0.128199 -1.922857 13.968484\nBa Bi O\n16 12 42\ndirect\n0.176709 0.851682 0.786611 Ba\n0.674178 0.858278 0.788434 Ba\n0.105630 0.713888 0.066985 Ba\n0.035111 0.565620 0.358961 Ba\n0.745253 0.001200 0.501851 Ba\n0.394754 0.286062 0.928024 Ba\n0.533022 0.572015 0.359033 Ba\n0.070187 0.142195 0.711820 Ba\n0.929813 0.857805 0.288180 Ba\n0.466978 0.427985 0.640967 Ba\n0.605246 0.713938 0.071976 Ba\n0.964889 0.434380 0.641039 Ba\n0.254747 0.998800 0.498149 Ba\n0.894370 0.286112 0.933015 Ba\n0.325822 0.141722 0.211566 Ba\n0.823291 0.148318 0.213389 Ba\n0.291083 0.576781 0.858145 Bi\n0.357169 0.715435 0.572417 Bi\n0.428926 0.856405 0.285389 Bi\n0.784715 0.570968 0.857352 Bi\n0.854245 0.707661 0.575992 Bi\n0.145755 0.292339 0.424008 Bi\n0.215285 0.429032 0.142648 Bi\n0.571074 0.143595 0.714611 Bi\n0.642831 0.284565 0.427583 Bi\n0.708917 0.423219 0.141855 Bi\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n0.102835 0.715561 0.605641 O\n0.360837 0.776862 0.945071 O\n0.507660 0.941949 0.628085 O\n0.036802 0.561502 0.836344 O\n0.750711 0.992107 0.970913 O\n0.194204 0.840269 0.250431 O\n0.215827 0.485844 0.991398 O\n0.343822 0.767482 0.419501 O\n0.361294 0.677204 0.730423 O\n0.516703 0.950752 0.154083 O\n0.549049 0.603312 0.884839 O\n0.662388 0.873321 0.321721 O\n0.210295 0.492309 0.509442 O\n0.909137 0.889902 0.665408 O\n0.236313 0.388942 0.777358 O\n0.931507 0.799305 0.909326 O\n0.366357 0.654176 0.200917 O\n0.596900 0.681526 0.549339 O\n0.777690 0.598713 0.701905 O\n0.062485 0.195429 0.543760 O\n0.083082 0.102028 0.883234 O\n0.916918 0.897972 0.116766 O\n0.937515 0.804571 0.456240 O\n0.222310 0.401287 0.298095 O\n0.403100 0.318474 0.450661 O\n0.633643 0.345824 0.799083 O\n0.068493 0.200695 0.090674 O\n0.763687 0.611058 0.222642 O\n0.789705 0.507691 0.490558 O\n0.090863 0.110098 0.334592 O\n0.337612 0.126679 0.678279 O\n0.450951 0.396688 0.115161 O\n0.483297 0.049248 0.845917 O\n0.638706 0.322796 0.269577 O\n0.656178 0.232518 0.580499 O\n0.784173 0.514156 0.008602 O\n0.805796 0.159731 0.749569 O\n0.249289 0.007893 0.029087 O\n0.963198 0.438498 0.163656 O\n0.492340 0.058051 0.371915 O\n0.639163 0.223138 0.054929 O\n0.897165 0.284439 0.394359 O\n",
"nsites": 70,
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Ba-Bi-O",
"density": 7.252315316419754,
"density_atomic": 0.05685751544704767,
"volume": 1231.1477110742228,
"volume_molar": 10.591635446343973,
"formula_full": "Ba16 Bi12 O42",
"formula_reduced": "Ba8(Bi2O7)3",
"formula_anonymous": "A6B8C21",
"energy": -444.51043374,
"energy_per_atom": -6.350149053428571,
"energy_above_hull": null,
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"energy_uncorrected": -415.65643374,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.989000Z",
"spacegroup": 2
},
{
"id": "mp-985700",
"created_at": "2022-09-04T14:46:27.079851Z",
"structure_string": "Er4 Cr4 B16\n1.0\n5.889039 -0.000022 -0.000001\n-0.000043 11.378775 -0.000011\n0.000000 -0.000003 3.410923\nEr Cr B\n4 4 16\ndirect\n0.124731 0.150767 0.000011 Er\n0.875228 0.849392 0.000000 Er\n0.624674 0.349272 0.999991 Er\n0.375194 0.650616 0.999984 Er\n0.124622 0.418872 0.000007 Cr\n0.875469 0.581001 0.999997 Cr\n0.624615 0.081095 0.000002 Cr\n0.375494 0.919020 0.000002 Cr\n0.475207 0.192012 0.500002 B\n0.524838 0.807968 0.499999 B\n0.975172 0.307972 0.499999 B\n0.024855 0.692041 0.500002 B\n0.281618 0.315636 0.500003 B\n0.718311 0.684386 0.500000 B\n0.781605 0.184344 0.499998 B\n0.218338 0.815626 0.500004 B\n0.363305 0.467567 0.499999 B\n0.636640 0.532388 0.500000 B\n0.863309 0.032425 0.500000 B\n0.136643 0.967615 0.500000 B\n0.386346 0.047118 0.500000 B\n0.613730 0.952951 0.500000 B\n0.886341 0.452866 0.499998 B\n0.113718 0.547050 0.499998 B\n",
"nsites": 24,
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"elements": [
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"Cr",
"B"
],
"chemical_system": "B-Cr-Er",
"density": 7.628252352850186,
"density_atomic": 0.10500243872273926,
"volume": 228.56611991053285,
"volume_molar": 5.735238946117781,
"formula_full": "Er4 Cr4 B16",
"formula_reduced": "ErCrB4",
"formula_anonymous": "ABC4",
"energy": -180.1500696,
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"updated_at": "2021-11-28T01:37:36.693000Z",
"spacegroup": 55
},
{
"id": "mp-1045358",
"created_at": "2022-09-04T14:46:27.081193Z",
"structure_string": "Li2 Cr4 S8\n1.0\n0.000000 4.997508 4.997508\n4.997508 0.000000 4.997508\n4.997508 4.997508 0.000000\nLi Cr S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.906805 0.364398 0.364398 S\n0.364398 0.364398 0.906805 S\n0.364398 0.364398 0.364398 S\n0.343195 0.885602 0.885602 S\n0.885602 0.343195 0.885602 S\n0.885602 0.885602 0.343195 S\n0.364398 0.906805 0.364398 S\n0.885602 0.885602 0.885602 S\n",
"nsites": 14,
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"elements": [
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"Cr",
"S"
],
"chemical_system": "Cr-Li-S",
"density": 3.182272988031949,
"density_atomic": 0.05608381473264218,
"volume": 249.62638627096902,
"volume_molar": 10.73775168238505,
"formula_full": "Li2 Cr4 S8",
"formula_reduced": "Li(CrS2)2",
"formula_anonymous": "AB2C4",
"energy": -90.72529678,
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"updated_at": "2021-11-28T01:37:39.561000Z",
"spacegroup": 227
},
{
"id": "mp-1517256",
"created_at": "2022-09-04T14:46:27.086190Z",
"structure_string": "Ba1 Zr1 Ti1 In1 O6\n1.0\n0.000000 -4.098214 -4.098214\n4.098214 0.000000 -4.098214\n4.098214 -4.098214 0.000000\nBa Zr Ti In O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 In\n0.758087 0.241913 0.241913 O\n0.241913 0.758087 0.758087 O\n0.758087 0.241913 0.758087 O\n0.241913 0.758087 0.241913 O\n0.758087 0.758087 0.241913 O\n0.241913 0.241913 0.758087 O\n",
"nsites": 10,
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"elements": [
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"Zr",
"Ti",
"In",
"O"
],
"chemical_system": "Ba-In-O-Ti-Zr",
"density": 5.8772121040457925,
"density_atomic": 0.07264171795465722,
"volume": 137.6619424975876,
"volume_molar": 8.290195950154986,
"formula_full": "Ba1 Zr1 Ti1 In1 O6",
"formula_reduced": "BaZrTiInO6",
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"energy": -81.0934743,
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"updated_at": "2021-11-28T01:37:35.483000Z",
"spacegroup": 216
},
{
"id": "mp-1185642",
"created_at": "2022-09-04T14:46:27.093233Z",
"structure_string": "Mg149 Zn1\n1.0\n13.823068 -7.980757 -0.000000\n-0.000000 15.961512 0.000000\n0.000000 -0.000000 15.631200\nMg Zn\n149 1\ndirect\n0.197068 0.000953 -0.000000 Mg\n0.803885 0.000953 -0.000000 Mg\n0.197068 0.196115 -0.000000 Mg\n0.999047 0.196115 -0.000000 Mg\n0.399044 0.199523 -0.000000 Mg\n0.800477 0.199523 -0.000000 Mg\n0.599858 0.199716 -0.000000 Mg\n0.199165 0.398331 -0.000000 Mg\n0.399330 0.399385 -0.000000 Mg\n0.000055 0.399385 -0.000000 Mg\n0.599858 0.400141 -0.000000 Mg\n0.800284 0.400141 -0.000000 Mg\n0.199811 0.599906 -0.000000 Mg\n0.400094 0.599906 -0.000000 Mg\n0.600615 0.600669 -0.000000 Mg\n0.000055 0.600670 -0.000000 Mg\n0.800477 0.600956 -0.000000 Mg\n0.400094 0.800189 -0.000000 Mg\n0.199165 0.800834 -0.000000 Mg\n0.601669 0.800834 -0.000000 Mg\n0.803885 0.802932 -0.000000 Mg\n0.999047 0.802932 -0.000000 Mg\n0.600615 0.999946 -0.000000 Mg\n0.399330 0.999946 -0.000000 Mg\n0.065473 0.130945 0.163790 Mg\n0.065473 0.934527 0.163790 Mg\n0.869055 0.934527 0.163790 Mg\n0.066228 0.332206 0.166079 Mg\n0.265978 0.332206 0.166079 Mg\n0.667794 0.734022 0.166079 Mg\n0.066228 0.734022 0.166079 Mg\n0.667794 0.933772 0.166079 Mg\n0.265978 0.933772 0.166079 Mg\n0.266439 0.532878 0.166400 Mg\n0.266439 0.733560 0.166400 Mg\n0.467122 0.733561 0.166400 Mg\n0.466689 0.533310 0.166378 Mg\n0.066620 0.533311 0.166378 Mg\n0.466689 0.933379 0.166378 Mg\n0.666667 0.333333 0.166580 Mg\n0.466751 0.133325 0.166518 Mg\n0.666574 0.133325 0.166518 Mg\n0.466751 0.333426 0.166518 Mg\n0.866675 0.333426 0.166518 Mg\n0.666574 0.533249 0.166518 Mg\n0.866675 0.533249 0.166518 Mg\n0.267251 0.133626 0.167027 Mg\n0.866375 0.133626 0.167027 Mg\n0.866375 0.732749 0.167027 Mg\n0.000000 -0.000000 0.332230 Mg\n0.800432 0.999819 0.332916 Mg\n0.199386 0.999820 0.332916 Mg\n0.000180 0.199568 0.332916 Mg\n0.199386 0.199568 0.332916 Mg\n0.800432 0.800613 0.332916 Mg\n0.000180 0.800614 0.332916 Mg\n0.600251 0.999932 0.333044 Mg\n0.399680 0.999932 0.333044 Mg\n0.000069 0.399748 0.333044 Mg\n0.399680 0.399748 0.333044 Mg\n0.000069 0.600320 0.333044 Mg\n0.600251 0.600320 0.333044 Mg\n0.199889 0.399778 0.333022 Mg\n0.600221 0.800111 0.333022 Mg\n0.199889 0.800111 0.333022 Mg\n0.599977 0.199954 0.333177 Mg\n0.599977 0.400023 0.333177 Mg\n0.800046 0.400023 0.333177 Mg\n0.200014 0.600007 0.333195 Mg\n0.399993 0.600007 0.333195 Mg\n0.399993 0.799985 0.333195 Mg\n0.800091 0.199908 0.333382 Mg\n0.399819 0.199909 0.333382 Mg\n0.800091 0.600182 0.333382 Mg\n0.066499 0.132997 0.500000 Mg\n0.866804 0.133196 0.500000 Mg\n0.266393 0.133196 0.500000 Mg\n0.666592 0.133260 0.500000 Mg\n0.466669 0.133261 0.500000 Mg\n0.066403 0.332972 0.500000 Mg\n0.266570 0.332972 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866739 0.333408 0.500000 Mg\n0.466669 0.333408 0.500000 Mg\n0.266526 0.533053 0.500000 Mg\n0.466773 0.533227 0.500000 Mg\n0.066454 0.533227 0.500000 Mg\n0.866739 0.533332 0.500000 Mg\n0.666592 0.533332 0.500000 Mg\n0.266526 0.733474 0.500000 Mg\n0.466947 0.733474 0.500000 Mg\n0.066403 0.733430 0.500000 Mg\n0.667028 0.733430 0.500000 Mg\n0.866804 0.733607 0.500000 Mg\n0.066499 0.933501 0.500000 Mg\n0.867003 0.933501 0.500000 Mg\n0.466773 0.933546 0.500000 Mg\n0.266570 0.933597 0.500000 Mg\n0.667028 0.933597 0.500000 Mg\n0.800091 0.199908 0.666617 Mg\n0.399819 0.199909 0.666617 Mg\n0.800091 0.600182 0.666617 Mg\n0.200014 0.600007 0.666805 Mg\n0.399993 0.600007 0.666805 Mg\n0.399993 0.799985 0.666805 Mg\n0.599977 0.199954 0.666823 Mg\n0.599977 0.400023 0.666823 Mg\n0.800046 0.400023 0.666823 Mg\n0.199889 0.399778 0.666978 Mg\n0.600221 0.800111 0.666978 Mg\n0.199889 0.800111 0.666978 Mg\n0.600251 0.999932 0.666956 Mg\n0.399680 0.999932 0.666956 Mg\n0.000069 0.399748 0.666956 Mg\n0.399680 0.399748 0.666956 Mg\n0.000069 0.600320 0.666956 Mg\n0.600251 0.600320 0.666956 Mg\n0.800432 0.999819 0.667084 Mg\n0.199386 0.999820 0.667084 Mg\n0.000180 0.199568 0.667084 Mg\n0.199386 0.199568 0.667084 Mg\n0.800432 0.800613 0.667084 Mg\n0.000180 0.800614 0.667084 Mg\n0.000000 -0.000000 0.667769 Mg\n0.267251 0.133626 0.832973 Mg\n0.866375 0.133626 0.832973 Mg\n0.866375 0.732749 0.832973 Mg\n0.466751 0.133325 0.833482 Mg\n0.666574 0.133325 0.833482 Mg\n0.466751 0.333426 0.833482 Mg\n0.866675 0.333426 0.833482 Mg\n0.666574 0.533249 0.833482 Mg\n0.866675 0.533249 0.833482 Mg\n0.666667 0.333333 0.833420 Mg\n0.466689 0.533310 0.833622 Mg\n0.066620 0.533311 0.833622 Mg\n0.466689 0.933379 0.833622 Mg\n0.266439 0.532878 0.833600 Mg\n0.266439 0.733560 0.833600 Mg\n0.467122 0.733561 0.833600 Mg\n0.066228 0.332206 0.833920 Mg\n0.265978 0.332206 0.833920 Mg\n0.667794 0.734022 0.833920 Mg\n0.066228 0.734022 0.833920 Mg\n0.667794 0.933772 0.833920 Mg\n0.265978 0.933772 0.833920 Mg\n0.065473 0.130945 0.836210 Mg\n0.065473 0.934527 0.836210 Mg\n0.869055 0.934527 0.836210 Mg\n0.000000 -0.000000 -0.000000 Zn\n",
"nsites": 150,
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"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
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