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{
"id": "mp-1198966",
"created_at": "2022-09-04T14:42:45.623222Z",
"structure_string": "Si6 Ag12 S36 O126\n1.0\n0.000008 -0.000002 -10.667872\n-8.156650 -14.127752 0.000003\n-8.156644 14.127748 0.000009\nSi Ag S O\n6 12 36 126\ndirect\n0.221997 0.666663 0.333332 Si\n0.778003 0.333337 0.666668 Si\n0.729838 0.666663 0.333332 Si\n0.270162 0.333337 0.666668 Si\n0.259093 1.000000 -0.000000 Si\n0.740907 0.000000 0.000000 Si\n0.562802 0.001066 0.361335 Ag\n0.562803 0.638668 0.639732 Ag\n0.562799 0.360266 0.998931 Ag\n0.437198 0.998934 0.638665 Ag\n0.437197 0.361332 0.360268 Ag\n0.437201 0.639734 0.001069 Ag\n0.076568 0.989180 0.304425 Ag\n0.076568 0.695579 0.684758 Ag\n0.076569 0.315240 0.010818 Ag\n0.923432 0.010820 0.695575 Ag\n0.923432 0.304421 0.315242 Ag\n0.923431 0.684760 0.989182 Ag\n0.143436 0.852233 0.503639 S\n0.143436 0.496356 0.348595 S\n0.143436 0.651403 0.147763 S\n0.856564 0.147767 0.496361 S\n0.856564 0.503644 0.651405 S\n0.856564 0.348597 0.852237 S\n0.315058 0.865214 0.376635 S\n0.315058 0.623362 0.488580 S\n0.315058 0.511418 0.134782 S\n0.684942 0.134786 0.623365 S\n0.684942 0.376638 0.511420 S\n0.684942 0.488582 0.865218 S\n0.832679 0.838302 0.327812 S\n0.832680 0.672186 0.510492 S\n0.832680 0.489504 0.161694 S\n0.167321 0.161698 0.672188 S\n0.167320 0.327814 0.489508 S\n0.167320 0.510496 0.838306 S\n0.346212 0.990443 0.171891 S\n0.346212 0.828109 0.818551 S\n0.346213 0.181448 0.009558 S\n0.653788 0.009557 0.828109 S\n0.653788 0.171891 0.181449 S\n0.653787 0.818552 0.990442 S\n0.639007 0.734095 0.196912 S\n0.639007 0.803086 0.537183 S\n0.639007 0.462812 0.265901 S\n0.360993 0.265905 0.803088 S\n0.360993 0.196914 0.462817 S\n0.360993 0.537188 0.734099 S\n0.168106 0.851783 0.053036 S\n0.168107 0.946964 0.798747 S\n0.168106 0.201253 0.148217 S\n0.831894 0.148217 0.946964 S\n0.831893 0.053036 0.201253 S\n0.831894 0.798747 0.851783 S\n0.122567 0.748754 0.427343 O\n0.122565 0.572652 0.321411 O\n0.122565 0.678584 0.251241 O\n0.877433 0.251246 0.572657 O\n0.877435 0.427348 0.678589 O\n0.877435 0.321416 0.748759 O\n0.184205 0.899848 0.439838 O\n0.184204 0.560160 0.460012 O\n0.184205 0.539986 0.100146 O\n0.815795 0.100152 0.560162 O\n0.815796 0.439840 0.539988 O\n0.815795 0.460014 0.899854 O\n0.323270 0.760335 0.345378 O\n0.323270 0.654616 0.414955 O\n0.323270 0.585039 0.239660 O\n0.676730 0.239665 0.654622 O\n0.676730 0.345384 0.585045 O\n0.676730 0.414961 0.760340 O\n0.359928 0.018384 0.095788 O\n0.359927 0.904211 0.922595 O\n0.359928 0.077405 0.981616 O\n0.640072 0.981616 0.904212 O\n0.640073 0.095789 0.077405 O\n0.640072 0.922595 0.018384 O\n0.023879 0.894669 0.541774 O\n0.023878 0.458222 0.352897 O\n0.023879 0.647103 0.105327 O\n0.976121 0.105331 0.458226 O\n0.976122 0.541778 0.647103 O\n0.976121 0.352897 0.894673 O\n0.467225 0.987331 0.207798 O\n0.467225 0.792200 0.779533 O\n0.467225 0.220467 0.012669 O\n0.532775 0.012669 0.792202 O\n0.532775 0.207800 0.220467 O\n0.532775 0.779533 0.987331 O\n0.285477 0.884358 0.302265 O\n0.285477 0.697734 0.582093 O\n0.285477 0.417904 0.115639 O\n0.714523 0.115642 0.697735 O\n0.714523 0.302266 0.417907 O\n0.714523 0.582096 0.884361 O\n0.245051 0.040508 0.236208 O\n0.245051 0.763792 0.804300 O\n0.245051 0.195700 0.959492 O\n0.754949 0.959492 0.763792 O\n0.754949 0.236208 0.195700 O\n0.754949 0.804300 0.040508 O\n0.419715 0.913611 0.437502 O\n0.419716 0.562495 0.476110 O\n0.419716 0.523890 0.086386 O\n0.580285 0.086389 0.562498 O\n0.580284 0.437505 0.523890 O\n0.580284 0.476110 0.913614 O\n0.246211 0.864754 0.565434 O\n0.246212 0.434563 0.299321 O\n0.246210 0.700679 0.135244 O\n0.753789 0.135246 0.434566 O\n0.753788 0.565437 0.700679 O\n0.753790 0.299321 0.864756 O\n0.831257 0.764403 0.359040 O\n0.831256 0.640955 0.405364 O\n0.831258 0.594631 0.235591 O\n0.168743 0.235597 0.640960 O\n0.168744 0.359045 0.594636 O\n0.168742 0.405369 0.764409 O\n0.783708 0.776883 0.217562 O\n0.783709 0.782437 0.559320 O\n0.783709 0.440675 0.223114 O\n0.216292 0.223117 0.782438 O\n0.216291 0.217563 0.440680 O\n0.216291 0.559325 0.776886 O\n0.627938 0.694444 0.263528 O\n0.627937 0.736466 0.430916 O\n0.627937 0.569079 0.305550 O\n0.372062 0.305556 0.736472 O\n0.372063 0.263534 0.569084 O\n0.372063 0.430921 0.694450 O\n0.744614 0.913040 0.380636 O\n0.744614 0.619365 0.532407 O\n0.744614 0.467592 0.086957 O\n0.255386 0.086960 0.619364 O\n0.255386 0.380635 0.467593 O\n0.255386 0.532408 0.913043 O\n0.959582 0.861106 0.318286 O\n0.959583 0.681713 0.542821 O\n0.959583 0.457176 0.138890 O\n0.040418 0.138894 0.681714 O\n0.040417 0.318287 0.457179 O\n0.040417 0.542824 0.861110 O\n0.304530 0.878794 0.108894 O\n0.304530 0.891106 0.769900 O\n0.304530 0.230099 0.121206 O\n0.695470 0.121206 0.891106 O\n0.695470 0.108894 0.230100 O\n0.695470 0.769901 0.878794 O\n0.157540 0.923319 0.019164 O\n0.157540 0.980835 0.904155 O\n0.157540 0.095845 0.076681 O\n0.842460 0.076681 0.980836 O\n0.842460 0.019165 0.095845 O\n0.842460 0.904155 0.923319 O\n0.069989 0.869304 0.120793 O\n0.069989 0.879206 0.748511 O\n0.069988 0.251489 0.130695 O\n0.930011 0.130696 0.879207 O\n0.930011 0.120794 0.251489 O\n0.930012 0.748511 0.869305 O\n0.644317 0.661155 0.099326 O\n0.644317 0.900670 0.561826 O\n0.644318 0.438170 0.338844 O\n0.355683 0.338845 0.900674 O\n0.355683 0.099330 0.438174 O\n0.355682 0.561830 0.661156 O\n0.552414 0.810519 0.223584 O\n0.552413 0.776416 0.586937 O\n0.552413 0.413060 0.189478 O\n0.447586 0.189481 0.776416 O\n0.447587 0.223584 0.413063 O\n0.447587 0.586940 0.810522 O\n0.186985 0.756666 0.978575 O\n0.186985 0.021426 0.778091 O\n0.186985 0.221909 0.243334 O\n0.813015 0.243334 0.021425 O\n0.813015 0.978574 0.221909 O\n0.813015 0.778091 0.756666 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Si",
"Ag",
"S",
"O"
],
"chemical_system": "Ag-O-S-Si",
"density": 3.1292286009336463,
"density_atomic": 0.0732116246863443,
"volume": 2458.625945963664,
"volume_molar": 8.225661957100742,
"formula_full": "Si6 Ag12 S36 O126",
"formula_reduced": "SiAg2(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1143.7968969,
"energy_per_atom": -6.354427205,
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"energy_uncorrected": -1057.2348969,
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"updated_at": "2021-11-28T01:35:55.137000Z",
"spacegroup": 147
},
{
"id": "mp-1218068",
"created_at": "2022-09-04T14:42:45.624693Z",
"structure_string": "Sr2 Pr2 Zn2 Ru2 O12\n1.0\n5.735228 0.000000 0.000000\n0.000000 5.616064 0.000000\n0.000000 5.607637 7.945426\nSr Pr Zn Ru O\n2 2 2 2 12\ndirect\n0.211839 0.243346 0.250310 Sr\n0.788161 0.243346 0.750310 Sr\n0.306425 0.762951 0.751728 Pr\n0.693575 0.762951 0.251728 Pr\n0.759987 0.499619 0.001701 Zn\n0.240013 0.499619 0.501701 Zn\n0.752219 0.000573 0.499745 Ru\n0.247781 0.000573 0.999745 Ru\n0.765938 0.336012 0.257562 O\n0.234062 0.336012 0.757562 O\n0.724667 0.687592 0.742521 O\n0.275333 0.687592 0.242521 O\n0.945008 0.757426 0.453883 O\n0.054992 0.757426 0.953883 O\n0.539795 0.235292 0.539099 O\n0.460205 0.235292 0.039099 O\n0.039175 0.143372 0.546474 O\n0.960825 0.143372 0.046474 O\n0.476980 0.833816 0.456978 O\n0.523020 0.833816 0.956978 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Pr",
"Zn",
"Ru",
"O"
],
"chemical_system": "O-Pr-Ru-Sr-Zn",
"density": 6.371817961840613,
"density_atomic": 0.0781501961679485,
"volume": 255.91746381568956,
"volume_molar": 7.705854950201447,
"formula_full": "Sr2 Pr2 Zn2 Ru2 O12",
"formula_reduced": "SrPrZnRuO6",
"formula_anonymous": "ABCDE6",
"energy": -143.08099851,
"energy_per_atom": -7.1540499255,
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"energy_uncorrected": -134.83699851,
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"updated_at": "2021-11-28T01:35:52.885000Z",
"spacegroup": 7
},
{
"id": "mp-776584",
"created_at": "2022-09-04T14:42:45.625959Z",
"structure_string": "Li6 Mn12 B12 O36\n1.0\n5.291833 0.000000 0.000000\n-2.249331 11.341379 0.000000\n-0.324361 -5.656472 12.543814\nLi Mn B O\n6 12 12 36\ndirect\n0.118406 0.940024 0.035004 Li\n0.049217 0.435790 0.776282 Li\n0.262835 0.778646 0.616144 Li\n0.288959 0.272627 0.856930 Li\n0.414894 0.104318 0.440105 Li\n0.581616 0.453667 0.279582 Li\n0.007196 0.702618 0.825185 Mn\n0.066240 0.821943 0.435929 Mn\n0.329020 0.980980 0.854114 Mn\n0.281141 0.866169 0.235265 Mn\n0.341176 0.358245 0.473013 Mn\n0.381045 0.467818 0.089864 Mn\n0.597417 0.531250 0.895061 Mn\n0.678107 0.629326 0.498438 Mn\n0.735687 0.130890 0.765840 Mn\n0.685307 0.029305 0.154599 Mn\n0.962004 0.210067 0.579339 Mn\n0.994165 0.304084 0.172349 Mn\n0.108998 0.530928 0.396148 B\n0.154910 0.640796 0.012048 B\n0.184333 0.037894 0.664458 B\n0.238446 0.127070 0.255034 B\n0.568539 0.809231 0.931112 B\n0.503829 0.695294 0.319272 B\n0.485577 0.303897 0.678058 B\n0.424157 0.203975 0.079443 B\n0.762647 0.845562 0.727578 B\n0.833354 0.989554 0.356079 B\n0.837084 0.355236 0.984112 B\n0.893361 0.467350 0.595872 B\n0.006695 0.822739 0.756317 O\n0.073636 0.955245 0.361509 O\n0.014701 0.592241 0.908386 O\n0.062677 0.645773 0.474747 O\n0.003153 0.541227 0.696774 O\n0.103567 0.738865 0.095276 O\n0.224669 0.927288 0.590009 O\n0.318531 0.833485 0.918940 O\n0.039708 0.166246 0.216633 O\n0.319495 0.765598 0.316960 O\n0.351869 0.501151 0.406939 O\n0.258612 0.111256 0.998947 O\n0.349444 0.574611 0.014845 O\n0.370662 0.375426 0.763598 O\n0.353549 0.243634 0.575001 O\n0.327220 0.099614 0.765965 O\n0.610235 0.759511 0.637256 O\n0.372181 0.329083 0.142389 O\n0.694253 0.958634 0.792865 O\n0.275836 0.003862 0.183349 O\n0.678985 0.936025 0.258324 O\n0.381000 0.194682 0.349402 O\n0.621826 0.694516 0.858551 O\n0.533088 0.589717 0.234597 O\n0.658361 0.736129 0.417162 O\n0.595338 0.384219 0.971086 O\n0.747004 0.897909 0.010870 O\n0.693079 0.493556 0.545889 O\n0.733894 0.286804 0.693877 O\n0.651818 0.186314 0.116313 O\n0.753516 0.072066 0.445043 O\n0.929962 0.449074 0.313728 O\n0.946495 0.285383 0.898495 O\n0.973697 0.352719 0.534681 O\n0.969007 0.407265 0.087657 O\n0.985689 0.096154 0.649075 O\n",
"nsites": 66,
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"elements": [
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"B",
"O"
],
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"density": 3.102573696316437,
"density_atomic": 0.0876682497020511,
"volume": 752.8381166991161,
"volume_molar": 6.869238042811187,
"formula_full": "Li6 Mn12 B12 O36",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -539.67422428,
"energy_per_atom": -8.176882186060606,
"energy_above_hull": null,
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"total_magnetization": 54.0008259,
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"updated_at": "2021-11-28T01:35:50.727000Z",
"spacegroup": 1
},
{
"id": "mp-4703",
"created_at": "2022-09-04T14:42:45.648348Z",
"structure_string": "Th1 Al8 Fe4\n1.0\n-4.400570 4.400570 2.520547\n4.400570 -4.400570 2.520547\n4.400570 4.400570 -2.520547\nTh Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Th\n0.276007 0.500000 0.776007 Al\n0.500000 0.276007 0.776007 Al\n0.500000 0.723993 0.223993 Al\n0.723993 0.500000 0.223993 Al\n0.345555 0.000000 0.345555 Al\n0.654445 0.000000 0.654445 Al\n0.000000 0.654445 0.654445 Al\n0.000000 0.345555 0.345555 Al\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Th",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Th",
"density": 5.709182365340088,
"density_atomic": 0.066584124475077,
"volume": 195.2417352107109,
"volume_molar": 9.044409320504228,
"formula_full": "Th1 Al8 Fe4",
"formula_reduced": "Th(Al2Fe)4",
"formula_anonymous": "AB4C8",
"energy": -76.56517734,
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"updated_at": "2021-11-28T01:36:08.312000Z",
"spacegroup": 139
},
{
"id": "mp-1233449",
"created_at": "2022-09-04T14:42:45.648728Z",
"structure_string": "Mg1 Tl2 Pb16 Br18 O8\n1.0\n8.445584 0.000000 -0.000000\n0.000000 12.610913 -0.000000\n0.000000 0.000000 12.610913\nMg Tl Pb Br O\n1 2 16 18 8\ndirect\n0.107289 0.750000 0.750000 Mg\n0.669481 0.750000 0.750000 Tl\n0.332131 0.250000 0.250000 Tl\n0.822410 0.334024 0.981636 Pb\n0.354924 0.194679 0.613340 Pb\n0.176524 0.665424 0.018536 Pb\n0.645025 0.386358 0.694304 Pb\n0.645025 0.113642 0.805696 Pb\n0.645025 0.805696 0.386358 Pb\n0.176524 0.834576 0.481464 Pb\n0.822410 0.981636 0.165976 Pb\n0.354924 0.613340 0.305321 Pb\n0.176524 0.481464 0.665424 Pb\n0.822410 0.165976 0.518364 Pb\n0.354924 0.886660 0.194679 Pb\n0.354924 0.305321 0.886660 Pb\n0.176524 0.018536 0.834576 Pb\n0.645025 0.694304 0.113642 Pb\n0.822410 0.518364 0.334024 Pb\n0.884797 0.867821 0.962992 Br\n0.113875 0.132967 0.037970 Br\n0.113875 0.462030 0.132967 Br\n0.599349 0.432014 0.130027 Br\n0.403208 0.567468 0.870494 Br\n0.403208 0.629506 0.567468 Br\n0.113875 0.367033 0.462030 Br\n0.113875 0.037970 0.367033 Br\n0.599349 0.067986 0.369973 Br\n0.000287 0.750000 0.250000 Br\n0.884797 0.962992 0.632179 Br\n0.403208 0.932532 0.629506 Br\n0.884797 0.537008 0.867821 Br\n0.599349 0.369973 0.432014 Br\n0.403208 0.870494 0.932532 Br\n0.884797 0.632179 0.537008 Br\n0.599349 0.130027 0.067986 Br\n0.000287 0.250000 0.750000 Br\n0.627857 0.204013 0.641794 O\n0.372007 0.141696 0.795912 O\n0.372007 0.704088 0.141696 O\n0.627857 0.641794 0.295987 O\n0.627857 0.858206 0.204013 O\n0.372007 0.358304 0.704088 O\n0.627857 0.295987 0.858206 O\n0.372007 0.795912 0.358304 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
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"Tl",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-Pb-Tl",
"density": 6.57040188712705,
"density_atomic": 0.033503468377115146,
"volume": 1343.1445214411792,
"volume_molar": 17.974678598092485,
"formula_full": "Mg1 Tl2 Pb16 Br18 O8",
"formula_reduced": "MgTl2Pb16(Br9O4)2",
"formula_anonymous": "AB2C8D16E18",
"energy": -185.47689827,
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},
{
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