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{
"id": "mp-24648",
"created_at": "2022-09-04T14:41:22.376979Z",
"structure_string": "Rb4 Fe4 B4 P8 H4 O36\n1.0\n8.498063 0.000000 0.000000\n0.000000 9.522388 0.000000\n0.000000 2.042104 9.622499\nRb Fe B P H O\n4 4 4 8 4 36\ndirect\n0.899517 0.805215 0.064499 Rb\n0.399517 0.194785 0.435501 Rb\n0.100483 0.194785 0.935501 Rb\n0.600483 0.805215 0.564499 Rb\n0.342760 0.793820 0.930914 Fe\n0.842760 0.206180 0.569086 Fe\n0.657240 0.206180 0.069086 Fe\n0.157240 0.793820 0.430914 Fe\n0.942502 0.663599 0.693772 B\n0.442502 0.336401 0.806228 B\n0.057498 0.336401 0.306228 B\n0.557498 0.663599 0.193772 B\n0.259203 0.579270 0.716673 P\n0.759203 0.420730 0.783327 P\n0.740797 0.420730 0.283327 P\n0.240797 0.579270 0.216673 P\n0.062147 0.923801 0.707165 P\n0.562147 0.076199 0.792835 P\n0.937853 0.076199 0.292835 P\n0.437853 0.923801 0.207165 P\n0.921292 0.599214 0.505877 H\n0.421292 0.400786 0.994123 H\n0.078708 0.400786 0.494123 H\n0.578708 0.599214 0.005877 H\n0.202723 0.413754 0.252925 O\n0.702723 0.586246 0.247075 O\n0.797277 0.586246 0.747075 O\n0.297277 0.413754 0.752925 O\n0.082476 0.585836 0.761346 O\n0.582476 0.414164 0.738654 O\n0.917524 0.414164 0.238654 O\n0.720150 0.365101 0.439655 O\n0.279850 0.634899 0.560345 O\n0.779850 0.365101 0.939655 O\n0.366894 0.656151 0.802960 O\n0.220150 0.634899 0.060345 O\n0.011551 0.927097 0.308024 O\n0.511551 0.072903 0.191976 O\n0.988449 0.072903 0.691976 O\n0.488449 0.927097 0.808024 O\n0.335820 0.908745 0.081913 O\n0.835820 0.091255 0.418087 O\n0.664180 0.091255 0.918087 O\n0.164180 0.908745 0.581913 O\n0.345855 0.894710 0.346289 O\n0.845855 0.105290 0.153711 O\n0.654145 0.105290 0.653711 O\n0.154145 0.894710 0.846289 O\n0.575102 0.807911 0.225586 O\n0.075102 0.192089 0.274414 O\n0.424898 0.192089 0.774414 O\n0.924898 0.807911 0.725586 O\n0.551751 0.685530 0.039428 O\n0.051751 0.314470 0.460572 O\n0.448249 0.314470 0.960572 O\n0.948249 0.685530 0.539428 O\n0.133106 0.656151 0.302960 O\n0.633106 0.343849 0.197040 O\n0.866894 0.343849 0.697040 O\n0.417524 0.585836 0.261346 O\n",
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],
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"density": 3.0629449380295,
"density_atomic": 0.07705442004817216,
"volume": 778.6704508643342,
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"formula_full": "Rb4 Fe4 B4 P8 H4 O36",
"formula_reduced": "RbFeBP2HO9",
"formula_anonymous": "ABCDE2F9",
"energy": -447.62133676,
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"updated_at": "2021-11-28T01:35:15.130000Z",
"spacegroup": 14
},
{
"id": "mp-698289",
"created_at": "2022-09-04T14:41:14.919101Z",
"structure_string": "B2 H22 Au2 C8 I2 N4\n1.0\n6.233185 0.000000 0.000000\n-1.952302 9.220364 0.000000\n-0.168569 -4.565426 8.814334\nB H Au C I N\n2 22 2 8 2 4\ndirect\n0.594666 0.566473 0.755760 B\n0.405334 0.433527 0.244240 B\n0.257673 0.835519 0.912766 H\n0.742327 0.164481 0.087234 H\n0.538128 0.846831 0.972388 H\n0.461872 0.153169 0.027612 H\n0.469481 0.840668 0.793118 H\n0.530519 0.159332 0.206882 H\n0.046757 0.592343 0.696690 H\n0.953243 0.407657 0.303310 H\n0.268889 0.588928 0.583445 H\n0.731111 0.411072 0.416555 H\n0.156337 0.414059 0.610810 H\n0.843663 0.585941 0.389190 H\n0.241130 0.424721 0.860664 H\n0.758870 0.575279 0.139336 H\n0.384763 0.616841 0.014985 H\n0.615237 0.383159 0.985015 H\n0.110710 0.592680 0.937468 H\n0.889290 0.407320 0.062532 H\n0.720427 0.622312 0.871665 H\n0.279573 0.377688 0.128335 H\n0.662739 0.620724 0.670370 H\n0.337261 0.379276 0.329630 H\n0.000000 0.000000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.539133 0.240731 0.610473 C\n0.460867 0.759269 0.389527 C\n0.409567 0.797665 0.875140 C\n0.590433 0.202335 0.124860 C\n0.196580 0.547751 0.663415 C\n0.803420 0.452249 0.336585 C\n0.268469 0.557850 0.910716 C\n0.731531 0.442150 0.089284 C\n0.013027 0.046908 0.779487 I\n0.986973 0.953092 0.220513 I\n0.362637 0.615165 0.800875 N\n0.637363 0.384835 0.199125 N\n0.556565 0.381796 0.674923 N\n0.443435 0.618204 0.325077 N\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Au-B-C-H-I-N",
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"density_atomic": 0.07896095729396133,
"volume": 506.5794713086523,
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"formula_full": "B2 H22 Au2 C8 I2 N4",
"formula_reduced": "BH11AuC4IN2",
"formula_anonymous": "ABCD2E4F11",
"energy": -212.71627563,
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"updated_at": "2021-11-28T01:35:08.401000Z",
"spacegroup": 2
},
{
"id": "mp-1233858",
"created_at": "2022-09-04T14:41:23.533967Z",
"structure_string": "K1 Mg1 Ni2 H3 Se2 O10\n1.0\n4.485196 3.317553 -2.297292\n4.485398 -3.318305 -2.298016\n0.699872 -0.000908 -8.360926\nK Mg Ni H Se O\n1 1 2 3 2 10\ndirect\n0.504622 0.504777 0.563984 K\n0.452468 0.452478 0.242153 Mg\n0.985293 0.499268 0.021231 Ni\n0.499166 0.985349 0.021291 Ni\n0.755775 0.755666 0.703708 H\n0.208549 0.208609 0.244303 H\n0.588702 0.588449 0.875457 H\n0.893284 0.893347 0.270972 Se\n0.098447 0.098457 0.749581 Se\n0.777223 0.777236 0.507270 O\n0.230199 0.230255 0.519019 O\n0.221418 0.808178 0.239995 O\n0.808211 0.221444 0.239975 O\n0.778323 0.190103 0.810295 O\n0.190094 0.778363 0.810299 O\n0.696135 0.695958 0.847635 O\n0.310063 0.310070 0.125070 O\n0.684950 0.684949 0.170702 O\n0.200553 0.200524 0.859726 O\n",
"nsites": 19,
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"elements": [
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"Mg",
"Ni",
"H",
"Se",
"O"
],
"chemical_system": "H-K-Mg-Ni-O-Se",
"density": 3.4979084663857414,
"density_atomic": 0.07977093361508654,
"volume": 238.181993602826,
"volume_molar": 7.549292063019147,
"formula_full": "K1 Mg1 Ni2 H3 Se2 O10",
"formula_reduced": "KMgNi2H3(SeO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -107.42485241,
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"spacegroup": 8
},
{
"id": "mp-721013",
"created_at": "2022-09-04T14:41:21.822673Z",
"structure_string": "Zn4 Ga4 P8 H16 N4 O32\n1.0\n9.162598 0.000000 0.000000\n-1.143031 -9.408442 0.000000\n-1.277048 0.004672 -9.399247\nZn Ga P H N O\n4 4 8 16 4 32\ndirect\n0.072005 0.960416 0.204725 Zn\n0.435908 0.800012 0.042782 Zn\n0.562809 0.203510 0.958679 Zn\n0.881059 0.572180 0.684755 Zn\n0.114013 0.425676 0.313650 Ga\n0.384811 0.686272 0.572525 Ga\n0.615989 0.313980 0.433495 Ga\n0.933540 0.041834 0.795879 Ga\n0.080218 0.785726 0.916226 P\n0.045224 0.712443 0.441418 P\n0.453414 0.556181 0.289240 P\n0.585246 0.913202 0.788277 P\n0.419028 0.089012 0.216124 P\n0.540538 0.444938 0.711901 P\n0.955163 0.285671 0.561577 P\n0.914891 0.212057 0.086834 P\n0.130508 0.364243 0.892043 H\n0.205433 0.531107 0.937115 H\n0.230037 0.972542 0.608968 H\n0.195694 0.138759 0.574849 H\n0.307518 0.424122 0.862611 H\n0.270644 0.389057 0.026922 H\n0.293136 0.061572 0.467785 H\n0.371096 0.103830 0.639148 H\n0.630212 0.895939 0.358029 H\n0.704957 0.937649 0.527503 H\n0.729914 0.610902 0.970686 H\n0.693745 0.577602 0.136202 H\n0.806048 0.859050 0.424412 H\n0.770706 0.026031 0.387920 H\n0.793563 0.469826 0.060704 H\n0.869794 0.639571 0.103640 H\n0.227695 0.426843 0.929397 N\n0.273871 0.069780 0.573491 N\n0.727538 0.928785 0.424306 N\n0.772716 0.574791 0.068952 N\n0.071373 0.914504 0.807067 O\n0.037071 0.861343 0.380604 O\n0.020028 0.826646 0.052131 O\n0.050304 0.602926 0.319260 O\n0.025130 0.345578 0.143252 O\n0.090651 0.317373 0.476064 O\n0.186564 0.710276 0.554030 O\n0.241249 0.750861 0.938618 O\n0.265367 0.061335 0.267445 O\n0.313705 0.445319 0.292281 O\n0.394743 0.517272 0.667986 O\n0.490989 0.851034 0.647446 O\n0.453739 0.677997 0.397566 O\n0.482183 0.951387 0.181667 O\n0.586672 0.806560 0.910882 O\n0.521663 0.380079 0.857525 O\n0.468497 0.617711 0.142264 O\n0.416808 0.195234 0.091551 O\n0.521659 0.050692 0.818784 O\n0.542809 0.320913 0.604579 O\n0.524269 0.149153 0.352318 O\n0.593346 0.476941 0.329880 O\n0.673511 0.557958 0.709952 O\n0.744955 0.948940 0.743476 O\n0.762486 0.265101 0.054097 O\n0.813942 0.284619 0.450508 O\n0.904187 0.674260 0.511274 O\n0.983276 0.650393 0.859344 O\n0.960723 0.388552 0.684021 O\n0.972947 0.170981 0.944856 O\n0.969133 0.133273 0.623262 O\n0.917334 0.089679 0.193242 O\n",
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"elements": [
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],
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"density": 2.81265903292757,
"density_atomic": 0.08392271117290831,
"volume": 810.2693424655657,
"volume_molar": 7.175817696823944,
"formula_full": "Zn4 Ga4 P8 H16 N4 O32",
"formula_reduced": "ZnGaP2H4NO8",
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"energy": -439.48692071,
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"spacegroup": 1
},
{
"id": "mp-1177762",
"created_at": "2022-09-04T14:41:21.910975Z",
"structure_string": "Li4 V2 Fe2 P4 O16 F4\n1.0\n6.976435 0.000000 0.000000\n-3.442557 6.573418 0.000000\n-0.224948 -0.252339 7.979966\nLi V Fe P O F\n4 2 2 4 16 4\ndirect\n0.442329 0.188614 0.827402 Li\n0.944213 0.188324 0.327100 Li\n0.055787 0.811676 0.672900 Li\n0.557671 0.811386 0.172598 Li\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.483411 0.763018 0.840742 P\n0.980951 0.762055 0.340878 P\n0.019049 0.237945 0.659122 P\n0.516589 0.236982 0.159258 P\n0.981960 0.390434 0.767443 O\n0.808129 0.087234 0.560415 O\n0.694493 0.913225 0.939185 O\n0.325707 0.656525 0.982996 O\n0.519185 0.611940 0.730001 O\n0.823252 0.658297 0.483328 O\n0.102698 0.113096 0.769197 O\n0.600369 0.110307 0.267378 O\n0.399631 0.889693 0.732622 O\n0.897302 0.886904 0.230803 O\n0.176748 0.341703 0.516672 O\n0.480815 0.388060 0.269999 O\n0.674293 0.343475 0.017004 O\n0.305507 0.086775 0.060815 O\n0.191871 0.912766 0.439585 O\n0.018040 0.609566 0.232557 O\n0.973532 0.739666 0.899421 F\n0.527477 0.265300 0.601716 F\n0.472523 0.734700 0.398284 F\n0.026468 0.260334 0.100579 F\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.163666074269417,
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"volume": 365.95344756374766,
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"formula_full": "Li4 V2 Fe2 P4 O16 F4",
"formula_reduced": "Li2VFeP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -237.08830802,
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"spacegroup": 2
},
{
"id": "mp-1196794",
"created_at": "2022-09-04T14:41:14.851293Z",
"structure_string": "K2 Zn4 Ru4 C8 Cl4 O48\n1.0\n8.203387 7.652870 0.000000\n-8.203387 7.652870 0.000000\n0.000000 2.286037 9.578688\nK Zn Ru C Cl O\n2 4 4 8 4 48\ndirect\n0.849151 0.849151 0.432486 K\n0.150849 0.150849 0.567514 K\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.015712 0.015712 0.110343 Ru\n0.984288 0.984288 0.889657 Ru\n0.451424 0.451424 0.113070 Ru\n0.548576 0.548576 0.886930 Ru\n0.283437 0.529336 0.922309 C\n0.529336 0.283437 0.922309 C\n0.716563 0.470664 0.077691 C\n0.470664 0.716563 0.077691 C\n0.003538 0.241601 0.917755 C\n0.241601 0.003538 0.917755 C\n0.996462 0.758399 0.082245 C\n0.758399 0.996462 0.082245 C\n0.055174 0.055174 0.332915 Cl\n0.944826 0.944826 0.667085 Cl\n0.343903 0.343903 0.331586 Cl\n0.656097 0.656097 0.668414 Cl\n0.016909 0.193068 0.044971 O\n0.193068 0.016909 0.044971 O\n0.983091 0.806932 0.955029 O\n0.806932 0.983091 0.955029 O\n0.293884 0.468722 0.045776 O\n0.468722 0.293884 0.045776 O\n0.706116 0.531278 0.954224 O\n0.531278 0.706116 0.954224 O\n0.005058 0.836336 0.169565 O\n0.836336 0.005058 0.169565 O\n0.994942 0.163664 0.830435 O\n0.163664 0.994942 0.830435 O\n0.612932 0.440633 0.166355 O\n0.440633 0.612932 0.166355 O\n0.387068 0.559367 0.833645 O\n0.559367 0.387068 0.833645 O\n0.185124 0.556865 0.888994 O\n0.556865 0.185124 0.888994 O\n0.814876 0.443135 0.111006 O\n0.443135 0.814876 0.111006 O\n0.999611 0.352094 0.879009 O\n0.352094 0.999611 0.879009 O\n0.000389 0.647906 0.120991 O\n0.647906 0.000389 0.120991 O\n0.039644 0.337915 0.453477 O\n0.337915 0.039644 0.453477 O\n0.960356 0.662085 0.546523 O\n0.662085 0.960356 0.546523 O\n0.107583 0.378993 0.545525 O\n0.378993 0.107583 0.545525 O\n0.892417 0.621007 0.454475 O\n0.621007 0.892417 0.454475 O\n0.191643 0.623517 0.352084 O\n0.623517 0.191643 0.352084 O\n0.808357 0.376483 0.647916 O\n0.376483 0.808357 0.647916 O\n0.267240 0.783882 0.650339 O\n0.783882 0.267240 0.650339 O\n0.732760 0.216118 0.349661 O\n0.216118 0.732760 0.349661 O\n0.604820 0.473397 0.465643 O\n0.473397 0.604820 0.465643 O\n0.395180 0.526603 0.534357 O\n0.526603 0.395180 0.534357 O\n0.063609 0.396982 0.154941 O\n0.396982 0.063609 0.154941 O\n0.936391 0.603018 0.845059 O\n0.603018 0.936391 0.845059 O\n",
"nsites": 70,
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"elements": [
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"C",
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],
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"volume": 1202.689610538414,
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"formula_full": "K2 Zn4 Ru4 C8 Cl4 O48",
"formula_reduced": "KZn2Ru2C4(ClO12)2",
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"energy": -406.59012084,
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},
{
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{
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{
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{
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"volume_molar": 6.1989479583259195,
"formula_full": "Li4 Mn2 V2 P4 H4 O20",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -264.74054496,
"energy_per_atom": -7.353904026666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.26454496,
"band_gap": 0.2428999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.247000Z",
"spacegroup": 2
},
{
"id": "mp-1234262",
"created_at": "2022-09-04T14:41:21.336458Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.291920 0.000000 0.000000\n0.000000 8.998901 -1.365099\n0.000000 0.042796 9.124442\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.250000 0.863666 0.651865 Ba\n0.750000 0.601475 0.839174 Ba\n0.250000 0.394356 0.160571 Ba\n0.750000 0.096964 0.906547 Ba\n0.250000 0.908734 0.115223 Ba\n0.750000 0.164626 0.390657 Ba\n0.750000 0.862363 0.562475 Mg\n0.250000 0.285734 0.726034 Sc\n0.750000 0.722505 0.246561 Sc\n0.250000 0.485431 0.536516 C\n0.750000 0.509432 0.439671 C\n0.250000 0.583256 0.449600 O\n0.750000 0.655378 0.458918 O\n0.250000 0.521946 0.682417 O\n0.250000 0.342680 0.488285 O\n0.750000 0.440489 0.551380 O\n0.750000 0.446283 0.302805 O\n0.491935 0.157029 0.159462 F\n0.250000 0.114484 0.867674 F\n0.750000 0.891478 0.129154 F\n0.483030 0.832513 0.884340 F\n0.484295 0.147731 0.631707 F\n0.506410 0.636077 0.120480 F\n0.014249 0.365533 0.884612 F\n0.485751 0.365533 0.884612 F\n0.015705 0.147731 0.631707 F\n0.966811 0.876191 0.377350 F\n0.016970 0.832513 0.884340 F\n0.008065 0.157029 0.159462 F\n0.993590 0.636077 0.120480 F\n0.533189 0.876191 0.377350 F\n",
"nsites": 31,
"nelements": 6,
"elements": [
"Ba",
"Mg",
"Sc",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-F-Mg-O-Sc",
"density": 4.253107625054919,
"density_atomic": 0.05996168444994325,
"volume": 516.9968169569883,
"volume_molar": 10.04331485221593,
"formula_full": "Ba6 Mg1 Sc2 C2 O6 F14",
"formula_reduced": "Ba6MgSc2C2(O3F7)2",
"formula_anonymous": "AB2C2D6E6F14",
"energy": -208.87031482,
"energy_per_atom": -6.737752090967742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.28031482,
"band_gap": 0.8179000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.400000Z",
"spacegroup": 6
}
]
}