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{
"id": "mp-1199405",
"created_at": "2022-09-04T14:40:04.591861Z",
"structure_string": "H32 Au2 C24 S4 N6 O8\n1.0\n6.204537 -0.391759 -0.798248\n-2.396389 9.582979 -2.020811\n-0.282875 0.153945 17.142624\nH Au C S N O\n32 2 24 4 6 8\ndirect\n0.934578 0.911410 0.295340 H\n0.065422 0.088590 0.704660 H\n0.895063 0.939377 0.396145 H\n0.104937 0.060623 0.603855 H\n0.282762 0.775175 0.945564 H\n0.717238 0.224825 0.054436 H\n0.077747 0.622423 0.952395 H\n0.922253 0.377577 0.047605 H\n0.356683 0.417606 0.355655 H\n0.643317 0.582394 0.644345 H\n0.324872 0.544516 0.439124 H\n0.675128 0.455484 0.560876 H\n0.118909 0.371441 0.403982 H\n0.881091 0.628559 0.596018 H\n0.093141 0.360185 0.223363 H\n0.906859 0.639815 0.776637 H\n0.863659 0.309510 0.275225 H\n0.136341 0.690490 0.724775 H\n0.868671 0.439056 0.215621 H\n0.131329 0.560944 0.784379 H\n0.827402 0.480269 0.388275 H\n0.172598 0.519731 0.611725 H\n0.034594 0.652594 0.423662 H\n0.965406 0.347406 0.576338 H\n0.840374 0.609023 0.326827 H\n0.159626 0.390977 0.673173 H\n0.151835 0.674244 0.263921 H\n0.848165 0.325756 0.736079 H\n0.358305 0.710913 0.356918 H\n0.641695 0.289087 0.643082 H\n0.365320 0.586502 0.267680 H\n0.634680 0.413498 0.732320 H\n0.103433 0.980377 0.156349 Au\n0.896567 0.019623 0.843651 Au\n0.392786 0.089519 0.342159 C\n0.607214 0.910481 0.657841 C\n0.210031 0.041030 0.381076 C\n0.789969 0.958970 0.618924 C\n0.603813 0.771044 0.076209 C\n0.396187 0.228956 0.923791 C\n0.381606 0.685649 0.034682 C\n0.618394 0.314351 0.965318 C\n0.541181 0.174462 0.420284 C\n0.458819 0.825538 0.579716 C\n0.349413 0.120568 0.462110 C\n0.650587 0.879432 0.537890 C\n0.602102 0.686150 0.137760 C\n0.397898 0.313850 0.862240 C\n0.366801 0.593453 0.092165 C\n0.633199 0.406547 0.907835 C\n0.236154 0.457040 0.386154 C\n0.763846 0.542960 0.613846 C\n0.971843 0.396043 0.255147 C\n0.028157 0.603957 0.744853 C\n0.937230 0.568601 0.370033 C\n0.062770 0.431399 0.629967 C\n0.256323 0.630486 0.302409 C\n0.743677 0.369514 0.697591 C\n0.445288 0.067314 0.247269 S\n0.554712 0.932686 0.752731 S\n0.779643 0.915023 0.057075 S\n0.220357 0.084977 0.942925 S\n0.997830 0.958897 0.355557 N\n0.002170 0.041103 0.644443 N\n0.240794 0.690351 0.970481 N\n0.759206 0.309649 0.029519 N\n0.100862 0.512801 0.328208 N\n0.899138 0.487199 0.671792 N\n0.735854 0.258760 0.441664 O\n0.264146 0.741240 0.558336 O\n0.320019 0.137378 0.532945 O\n0.679981 0.862622 0.467055 O\n0.732380 0.692679 0.201044 O\n0.267620 0.307321 0.798956 O\n0.220762 0.488933 0.100385 O\n0.779238 0.511067 0.899615 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
"H",
"Au",
"C",
"S",
"N",
"O"
],
"chemical_system": "Au-C-H-N-O-S",
"density": 1.7461826511542657,
"density_atomic": 0.07577204124537414,
"volume": 1003.0084811083241,
"volume_molar": 7.947708232510696,
"formula_full": "H32 Au2 C24 S4 N6 O8",
"formula_reduced": "H16AuC12S2N3O4",
"formula_anonymous": "AB2C3D4E12F16",
"energy": -469.07702718,
"energy_per_atom": -6.172066147105263,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -459.4030271799999,
"band_gap": 2.4704,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.933000Z",
"spacegroup": 2
},
{
"id": "mp-1386918",
"created_at": "2022-09-04T14:40:04.968636Z",
"structure_string": "Li1 V1 Cr1 P2 O8 F2\n1.0\n5.161521 0.000000 0.000000\n-0.740573 5.289743 0.000000\n-2.025392 -2.764668 6.475807\nLi V Cr P O F\n1 1 1 2 8 2\ndirect\n0.743224 0.385905 0.182620 Li\n0.004649 0.003347 0.993746 V\n0.001108 0.998432 0.502437 Cr\n0.678449 0.360670 0.756774 P\n0.318107 0.644050 0.242501 P\n0.357053 0.220913 0.910253 O\n0.751770 0.221910 0.599673 O\n0.694692 0.659270 0.662930 O\n0.116868 0.669208 0.123314 O\n0.848091 0.312370 0.900532 O\n0.315147 0.343182 0.336414 O\n0.261012 0.791298 0.393585 O\n0.638757 0.766971 0.085908 O\n0.881771 0.064597 0.261216 F\n0.118429 0.942402 0.737040 F\n",
"nsites": 15,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.1726771697404925,
"density_atomic": 0.08483695865965751,
"volume": 176.80973289219224,
"volume_molar": 7.0984873280985585,
"formula_full": "Li1 V1 Cr1 P2 O8 F2",
"formula_reduced": "LiVCrP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -79.64754180999999,
"energy_per_atom": -5.309836120666666,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.717000Z",
"spacegroup": 1
},
{
"id": "mp-1234789",
"created_at": "2022-09-04T14:40:05.861178Z",
"structure_string": "Rb2 Mg1 Cu4 H5 S4 O20\n1.0\n9.649527 -0.756485 6.590532\n3.957055 4.723873 0.493206\n-1.136734 0.021016 8.290624\nRb Mg Cu H S O\n2 1 4 5 4 20\ndirect\n0.018685 0.466299 0.536174 Rb\n0.473196 0.525116 0.501320 Rb\n0.944091 0.553049 0.193768 Mg\n0.280158 0.969334 0.988211 Cu\n0.281684 0.462351 0.988475 Cu\n0.737414 0.010299 0.992709 Cu\n0.735621 0.518138 0.997593 Cu\n0.188900 0.308520 0.833609 H\n0.312561 0.686784 0.186710 H\n0.540912 0.458862 0.959113 H\n0.715659 0.284923 0.761663 H\n0.696553 0.811331 0.233790 H\n0.414876 0.087921 0.271724 S\n0.064446 0.935989 0.749158 S\n0.908187 0.089128 0.317552 S\n0.605437 0.892306 0.686577 S\n0.014982 0.182424 0.239097 O\n0.013369 0.783473 0.243994 O\n0.313406 0.187021 0.189950 O\n0.322978 0.184779 0.477190 O\n0.172714 0.324341 0.959357 O\n0.357601 0.641023 0.050579 O\n0.157615 0.853147 0.543240 O\n0.518330 0.184486 0.203155 O\n0.164822 0.826285 0.830342 O\n0.504362 0.190782 0.737225 O\n0.515785 0.785660 0.207797 O\n0.801354 0.193237 0.246411 O\n0.502668 0.797903 0.738820 O\n0.827287 0.175324 0.522601 O\n0.662410 0.338208 0.902242 O\n0.791668 0.712564 0.107030 O\n0.721369 0.774389 0.478408 O\n0.691374 0.807325 0.787563 O\n0.960775 0.239108 0.825285 O\n0.959609 0.841506 0.808444 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Rb",
"Mg",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-Rb-S",
"density": 3.4146143130761906,
"density_atomic": 0.08200601337726575,
"volume": 438.992197247576,
"volume_molar": 7.343535567684964,
"formula_full": "Rb2 Mg1 Cu4 H5 S4 O20",
"formula_reduced": "Rb2MgCu4H5(SO5)4",
"formula_anonymous": "AB2C4D4E5F20",
"energy": -212.28057408,
"energy_per_atom": -5.896682613333334,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.508000Z",
"spacegroup": 1
},
{
"id": "mp-1228533",
"created_at": "2022-09-04T14:40:06.978360Z",
"structure_string": "Ba2 Sr1 Ca3 Mg2 Si4 O16\n1.0\n-5.508424 0.000000 0.000000\n0.000215 6.945138 0.000000\n0.002912 -0.000248 -9.538353\nBa Sr Ca Mg Si O\n2 1 3 2 4 16\ndirect\n0.999995 0.500115 0.999407 Ba\n0.500061 0.500213 0.500610 Ba\n0.997863 0.158390 0.332845 Sr\n0.503409 0.165299 0.833848 Ca\n0.500248 0.833949 0.165381 Ca\n0.999708 0.834603 0.667891 Ca\n0.999773 0.999859 0.997988 Mg\n0.500287 0.999615 0.502103 Mg\n0.000281 0.729188 0.333454 Si\n0.499729 0.726294 0.833217 Si\n0.501414 0.273300 0.163770 Si\n0.998391 0.273171 0.669541 Si\n0.000818 0.497083 0.333384 O\n0.499349 0.492528 0.833281 O\n0.499502 0.507199 0.165793 O\n0.000409 0.507030 0.667503 O\n0.206606 0.823965 0.440465 O\n0.706193 0.821070 0.939851 O\n0.736571 0.822596 0.383653 O\n0.236717 0.822289 0.882615 O\n0.056748 0.823665 0.176562 O\n0.557351 0.821190 0.676865 O\n0.287375 0.177929 0.062771 O\n0.782281 0.177871 0.570347 O\n0.756453 0.178821 0.103235 O\n0.258336 0.176883 0.615348 O\n0.466137 0.177589 0.322245 O\n0.947992 0.178296 0.826029 O\n",
"nsites": 28,
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"elements": [
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"Sr",
"Ca",
"Mg",
"Si",
"O"
],
"chemical_system": "Ba-Ca-Mg-O-Si-Sr",
"density": 4.093027705091873,
"density_atomic": 0.07673197894275342,
"volume": 364.9065277058689,
"volume_molar": 7.848280264598509,
"formula_full": "Ba2 Sr1 Ca3 Mg2 Si4 O16",
"formula_reduced": "Ba2SrCa3Mg2(SiO4)4",
"formula_anonymous": "AB2C2D3E4F16",
"energy": -210.17416907,
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"energy_uncorrected": -199.18216907,
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"total_magnetization": 7.54e-05,
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"updated_at": "2021-11-28T01:34:49.462000Z",
"spacegroup": 1
},
{
"id": "mp-1236109",
"created_at": "2022-09-04T14:40:09.447051Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-3.999016 4.251523 0.065076\n-4.269779 -4.530507 -0.166377\n-1.890010 2.373053 8.524252\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.374440 0.962305 0.225830 Sr\n0.914515 0.443896 0.185564 Sr\n0.069309 0.608070 0.777605 Sr\n0.626477 0.021316 0.807896 Sr\n0.124825 0.205975 0.857009 Li\n0.501837 0.494272 0.996352 Mn\n0.982758 0.942559 0.067697 Mn\n0.476385 0.281155 0.518551 Cu\n0.545904 0.719933 0.479239 Cu\n0.982556 0.276891 0.498153 Cu\n0.183534 0.016639 0.615585 S\n0.655902 0.516223 0.653803 S\n0.342493 0.479767 0.338043 S\n0.802961 0.005965 0.357868 S\n0.260885 0.182802 0.015230 O\n0.720945 0.801941 0.992534 O\n0.815756 0.317397 0.947086 O\n0.212266 0.691643 0.015955 O\n",
"nsites": 18,
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"elements": [
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"Li",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.5878448480391825,
"density_atomic": 0.058494463702181615,
"volume": 307.72142970051146,
"volume_molar": 10.29523202513847,
"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -107.43788932,
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"spacegroup": 1
},
{
"id": "mp-1228298",
"created_at": "2022-09-04T14:40:09.789077Z",
"structure_string": "Ba3 Sr1 Tl2 Cu2 Hg1 O10\n1.0\n-1.950322 1.950322 21.489518\n1.950322 -1.950322 21.489518\n1.950322 1.950322 -21.489518\nBa Sr Tl Cu Hg O\n3 1 2 2 1 10\ndirect\n0.658433 0.658433 0.000000 Ba\n0.430322 0.430322 0.000000 Ba\n0.568619 0.568619 0.000000 Ba\n0.344466 0.344466 0.000000 Sr\n0.777681 0.777681 0.000000 Tl\n0.224179 0.224179 0.000000 Tl\n0.883852 0.883852 0.000000 Cu\n0.114050 0.114050 0.000000 Cu\n0.999809 0.999809 0.000000 Hg\n0.272680 0.272680 0.000000 O\n0.728754 0.728754 0.000000 O\n0.952924 0.952924 0.000000 O\n0.046576 0.046576 0.000000 O\n0.384887 0.884887 0.500000 O\n0.884887 0.384887 0.500000 O\n0.612903 0.112903 0.500000 O\n0.112903 0.612903 0.500000 O\n0.825347 0.825347 0.000000 O\n0.176729 0.176729 0.000000 O\n",
"nsites": 19,
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"elements": [
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"Tl",
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"Hg",
"O"
],
"chemical_system": "Ba-Cu-Hg-O-Sr-Tl",
"density": 7.090041449444108,
"density_atomic": 0.05811045763422431,
"volume": 326.9635238392943,
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"formula_full": "Ba3 Sr1 Tl2 Cu2 Hg1 O10",
"formula_reduced": "Ba3SrTl2Cu2HgO10",
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"energy": -105.67063662,
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"updated_at": "2021-11-28T01:34:54.522000Z",
"spacegroup": 107
},
{
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},
{
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}
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}