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{
"id": "mp-24811",
"created_at": "2022-09-04T14:43:24.297017Z",
"structure_string": "K2 Ti2 H4 S4 O18\n1.0\n5.324220 0.000000 0.000000\n0.000000 7.800466 0.000000\n0.000000 1.801279 9.123472\nK Ti H S O\n2 2 4 4 18\ndirect\n0.250000 0.430973 0.715461 K\n0.750000 0.569027 0.284539 K\n0.750000 0.084222 0.267379 Ti\n0.250000 0.915778 0.732621 Ti\n0.750000 0.181861 0.969791 H\n0.250000 0.818139 0.030209 H\n0.750000 0.968578 0.004406 H\n0.250000 0.031422 0.995594 H\n0.750000 0.669772 0.856801 S\n0.250000 0.330228 0.143199 S\n0.250000 0.834899 0.388239 S\n0.750000 0.165101 0.611761 S\n0.522058 0.731533 0.761044 O\n0.022058 0.268467 0.238956 O\n0.477942 0.268467 0.238956 O\n0.977942 0.731533 0.761044 O\n0.750000 0.479746 0.888843 O\n0.250000 0.520254 0.111157 O\n0.750000 0.750993 0.986951 O\n0.250000 0.249007 0.013049 O\n0.522254 0.110610 0.706550 O\n0.022254 0.889390 0.293450 O\n0.477746 0.889390 0.293450 O\n0.977746 0.110610 0.706550 O\n0.750000 0.067084 0.489628 O\n0.250000 0.932916 0.510372 O\n0.750000 0.354186 0.563477 O\n0.250000 0.645814 0.436523 O\n0.750000 0.076974 0.046662 O\n0.250000 0.923026 0.953338 O\n",
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"formula_full": "K2 Ti2 H4 S4 O18",
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},
{
"id": "mp-772042",
"created_at": "2022-09-04T14:43:24.297979Z",
"structure_string": "Li4 Ti4 V4 O16\n1.0\n5.995469 -0.000070 -0.000095\n-2.997796 5.232207 0.053554\n-2.997870 -1.642463 9.731731\nLi Ti V O\n4 4 4 16\ndirect\n0.371663 0.682557 0.560774 Li\n0.371544 0.182249 0.060832 Li\n0.628365 0.817479 0.939225 Li\n0.628494 0.317786 0.439162 Li\n0.000030 0.750035 0.750001 Ti\n0.999968 0.249974 0.249984 Ti\n0.000569 0.001045 0.500070 Ti\n0.999469 0.499011 0.999929 Ti\n0.999921 0.249982 0.750017 V\n0.500115 0.249982 0.750001 V\n0.999980 0.749945 0.249978 V\n0.499789 0.749819 0.250052 V\n0.785451 0.883701 0.628077 O\n0.785014 0.382927 0.127792 O\n0.226336 0.883695 0.628095 O\n0.225653 0.382894 0.127789 O\n0.773701 0.616339 0.871896 O\n0.774341 0.117091 0.372209 O\n0.214573 0.616334 0.871915 O\n0.215002 0.117100 0.372195 O\n0.231259 0.107217 0.855304 O\n0.231167 0.607345 0.355057 O\n0.230957 0.335633 0.626246 O\n0.230802 0.835199 0.126389 O\n0.768780 0.392823 0.644685 O\n0.768776 0.892653 0.144958 O\n0.769069 0.164380 0.873756 O\n0.769214 0.664805 0.373611 O\n",
"nsites": 28,
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"elements": [
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"density_atomic": 0.09156213992208209,
"volume": 305.8032503808621,
"volume_molar": 6.577107923782412,
"formula_full": "Li4 Ti4 V4 O16",
"formula_reduced": "LiTiVO4",
"formula_anonymous": "ABCD4",
"energy": -236.98358322,
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"updated_at": "2021-11-28T01:36:19.196000Z",
"spacegroup": 74
},
{
"id": "mp-1078349",
"created_at": "2022-09-04T14:43:24.301480Z",
"structure_string": "La4 Bi2 N2\n1.0\n4.837950 0.000000 0.000000\n0.000000 4.837950 0.000000\n0.000000 0.000000 9.521842\nLa Bi N\n4 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.000000 La\n0.000000 0.500000 0.674982 La\n0.500000 0.000000 0.325018 La\n0.000000 0.500000 0.301963 Bi\n0.500000 0.000000 0.698037 Bi\n0.000000 0.500000 0.912456 N\n0.500000 0.000000 0.087544 N\n",
"nsites": 8,
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"elements": [
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"volume": 222.86595053809302,
"volume_molar": 16.776626559394927,
"formula_full": "La4 Bi2 N2",
"formula_reduced": "La2BiN",
"formula_anonymous": "ABC2",
"energy": -55.00799751,
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"updated_at": "2021-11-28T01:36:15.305000Z",
"spacegroup": 129
},
{
"id": "mp-640926",
"created_at": "2022-09-04T14:43:24.308004Z",
"structure_string": "Cu4 N8 O24\n1.0\n5.133165 0.000000 0.000000\n0.000000 8.357592 0.000000\n0.000000 0.000000 11.294523\nCu N O\n4 8 24\ndirect\n0.767215 0.246265 0.748720 Cu\n0.767215 0.246265 0.251280 Cu\n0.232785 0.746265 0.751280 Cu\n0.232785 0.746265 0.248720 Cu\n0.778850 0.290685 0.500000 N\n0.221150 0.790685 0.000000 N\n0.224930 0.412997 0.786072 N\n0.232234 0.716979 0.500000 N\n0.224930 0.412997 0.213928 N\n0.775070 0.912997 0.713928 N\n0.767766 0.216979 0.000000 N\n0.775070 0.912997 0.286072 N\n0.160962 0.644814 0.404431 O\n0.979979 0.444595 0.217333 O\n0.979979 0.444595 0.782667 O\n0.670098 0.342464 0.595359 O\n0.645906 0.343356 0.000000 O\n0.020021 0.944595 0.282667 O\n0.670098 0.342464 0.404641 O\n0.382901 0.529410 0.799314 O\n0.617099 0.029410 0.299314 O\n0.617099 0.029410 0.700686 O\n0.382901 0.529410 0.200686 O\n0.839038 0.144814 0.904431 O\n0.020021 0.944595 0.717333 O\n0.354094 0.843356 0.500000 O\n0.160962 0.644814 0.595569 O\n0.968097 0.200500 0.500000 O\n0.329902 0.842464 0.904641 O\n0.839038 0.144814 0.095569 O\n0.305430 0.273525 0.223463 O\n0.031903 0.700500 0.000000 O\n0.305430 0.273525 0.776537 O\n0.329902 0.842464 0.095359 O\n0.694570 0.773525 0.276537 O\n0.694570 0.773525 0.723463 O\n",
"nsites": 36,
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"elements": [
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"N",
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],
"chemical_system": "Cu-N-O",
"density": 2.571019100682288,
"density_atomic": 0.07429647621495664,
"volume": 484.5451875246922,
"volume_molar": 8.105553677373035,
"formula_full": "Cu4 N8 O24",
"formula_reduced": "Cu(NO3)2",
"formula_anonymous": "AB2C6",
"energy": -230.66277035,
"energy_per_atom": -6.4072991763888885,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:20Z",
"spacegroup": 31
},
{
"id": "mp-28875",
"created_at": "2022-09-04T14:43:24.367979Z",
"structure_string": "Hg4 P6 Cl2\n1.0\n4.486376 4.007304 0.000000\n-4.486376 4.007304 0.000000\n0.000000 1.046135 7.709307\nHg P Cl\n4 6 2\ndirect\n0.409710 0.137539 0.670905 Hg\n0.862461 0.590290 0.829095 Hg\n0.137539 0.409710 0.170905 Hg\n0.590290 0.862461 0.329095 Hg\n0.172809 0.058471 0.026865 P\n0.941529 0.827191 0.473135 P\n0.827191 0.941529 0.973135 P\n0.807474 0.192526 0.750000 P\n0.192526 0.807474 0.250000 P\n0.058471 0.172809 0.526865 P\n0.372629 0.627371 0.750000 Cl\n0.627371 0.372629 0.250000 Cl\n",
"nsites": 12,
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"elements": [
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"P",
"Cl"
],
"chemical_system": "Cl-Hg-P",
"density": 6.344483697547273,
"density_atomic": 0.04329003643191201,
"volume": 277.20004391481615,
"volume_molar": 13.911147359443369,
"formula_full": "Hg4 P6 Cl2",
"formula_reduced": "Hg2P3Cl",
"formula_anonymous": "AB2C3",
"energy": -40.72280191,
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"updated_at": "2021-11-28T01:36:13.606000Z",
"spacegroup": 15
},
{
"id": "mp-1247234",
"created_at": "2022-09-04T14:43:24.653387Z",
"structure_string": "Mg2 Ti2 In2 S8\n1.0\n6.600132 -0.003753 3.813435\n2.155061 6.125067 3.885230\n0.033514 0.111606 7.568756\nMg Ti In S\n2 2 2 8\ndirect\n0.876390 0.873773 0.873495 Mg\n0.123765 0.126325 0.126425 Mg\n0.500055 0.500043 0.999890 Ti\n0.500133 0.999918 0.499911 Ti\n0.499847 0.500133 0.500326 In\n0.999913 0.499743 0.500292 In\n0.728502 0.748117 0.747861 S\n0.269588 0.236388 0.724185 S\n0.269824 0.724154 0.236347 S\n0.724677 0.251961 0.251633 S\n0.730093 0.275902 0.763579 S\n0.275286 0.747854 0.748157 S\n0.271301 0.251821 0.252257 S\n0.730632 0.763863 0.275644 S\n",
"nsites": 14,
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"In",
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],
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"density": 3.451818766305884,
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"formula_full": "Mg2 Ti2 In2 S8",
"formula_reduced": "MgTiInS4",
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"updated_at": "2021-11-28T01:36:15.171000Z",
"spacegroup": 74
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{
"id": "mp-1193886",
"created_at": "2022-09-04T14:43:24.335046Z",
"structure_string": "Zr16 Ir8 N4\n1.0\n0.000000 6.247826 6.247826\n6.247826 0.000000 6.247826\n6.247826 6.247826 0.000000\nZr Ir N\n16 8 4\ndirect\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.815816 0.815816 0.184184 Zr\n0.184184 0.184184 0.815816 Zr\n0.815816 0.184184 0.815816 Zr\n0.184184 0.815816 0.184184 Zr\n0.184184 0.815816 0.815816 Zr\n0.815816 0.184184 0.184184 Zr\n0.434184 0.434184 0.065816 Zr\n0.065816 0.065816 0.434184 Zr\n0.434184 0.065816 0.434184 Zr\n0.065816 0.434184 0.065816 Zr\n0.065816 0.434184 0.434184 Zr\n0.434184 0.065816 0.065816 Zr\n0.770919 0.409694 0.409694 Ir\n0.409694 0.770919 0.409694 Ir\n0.409694 0.409694 0.770919 Ir\n0.409694 0.409694 0.409694 Ir\n0.479081 0.840306 0.840306 Ir\n0.840306 0.479081 0.840306 Ir\n0.840306 0.840306 0.479081 Ir\n0.840306 0.840306 0.840306 Ir\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
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],
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"formula_full": "Zr16 Ir8 N4",
"formula_reduced": "Zr4Ir2N",
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{
"id": "mp-754441",
"created_at": "2022-09-04T14:43:24.340294Z",
"structure_string": "Mn8 O12 F4\n1.0\n-4.573335 0.040753 0.000154\n-0.081412 9.132240 -3.035729\n0.000298 0.004026 -6.059030\nMn O F\n8 12 4\ndirect\n0.471206 0.238490 0.628306 Mn\n0.521812 0.263119 0.121428 Mn\n0.508913 0.743919 0.383992 Mn\n0.529529 0.753902 0.864229 Mn\n0.990997 0.994964 0.504074 Mn\n0.010971 0.497504 0.747783 Mn\n0.969800 0.005466 0.996145 Mn\n0.002692 0.500915 0.252894 Mn\n0.812118 0.408586 0.045886 O\n0.804336 0.901652 0.797912 O\n0.806520 0.902149 0.298181 O\n0.683775 0.156061 0.924064 O\n0.689792 0.153957 0.421547 O\n0.700205 0.650868 0.672966 O\n0.694278 0.655509 0.171306 O\n0.305798 0.343221 0.828470 O\n0.314865 0.844840 0.576469 O\n0.304366 0.344877 0.327597 O\n0.192237 0.596594 0.451496 O\n0.185729 0.090525 0.705518 O\n0.779500 0.389616 0.555637 F\n0.301760 0.851708 0.076302 F\n0.215678 0.609672 0.946684 F\n0.203124 0.101887 0.201110 F\n",
"nsites": 24,
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"volume": 252.9780981664735,
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"formula_full": "Mn8 O12 F4",
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{
"id": "mp-27932",
"created_at": "2022-09-04T14:43:24.358865Z",
"structure_string": "Li18 Ge8\n1.0\n2.221518 -3.883427 0.000000\n2.221518 3.883427 0.000000\n0.000000 0.000000 23.740068\nLi Ge\n18 8\ndirect\n0.846605 0.153395 0.250000 Li\n0.153395 0.846605 0.750000 Li\n0.163198 0.836802 0.517108 Li\n0.836802 0.163198 0.482892 Li\n0.836802 0.163198 0.017108 Li\n0.163198 0.836802 0.982892 Li\n0.152418 0.847582 0.631862 Li\n0.847582 0.152418 0.368138 Li\n0.822764 0.177236 0.592984 Li\n0.177236 0.822764 0.407016 Li\n0.177236 0.822764 0.092984 Li\n0.822764 0.177236 0.907016 Li\n0.487422 0.512578 0.823402 Li\n0.512578 0.487422 0.176598 Li\n0.512578 0.487422 0.323402 Li\n0.487422 0.512578 0.676598 Li\n0.152418 0.847582 0.868138 Li\n0.847582 0.152418 0.131862 Li\n0.493921 0.506079 0.554472 Ge\n0.506079 0.493921 0.445528 Ge\n0.506079 0.493921 0.054472 Ge\n0.493921 0.506079 0.945528 Ge\n0.820534 0.179466 0.699195 Ge\n0.179466 0.820534 0.300805 Ge\n0.179466 0.820534 0.199195 Ge\n0.820534 0.179466 0.800805 Ge\n",
"nsites": 26,
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"elements": [
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"density": 2.8622827887481663,
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"volume": 409.6160228801969,
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"formula_full": "Li18 Ge8",
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},
{
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},
{
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{
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"structure_string": "Y8 Te4 O24\n1.0\n5.453054 0.000000 0.000000\n0.000000 7.719129 0.000000\n0.000000 2.775738 11.202730\nY Te O\n8 4 24\ndirect\n0.740504 0.000000 0.750000 Y\n0.259496 0.000000 0.250000 Y\n0.193855 0.788621 0.577197 Y\n0.806145 0.788621 0.077197 Y\n0.686715 0.500000 0.750000 Y\n0.313285 0.500000 0.250000 Y\n0.193855 0.211379 0.922803 Y\n0.806145 0.211379 0.422803 Y\n0.254065 0.725948 0.885415 Te\n0.745935 0.725948 0.385415 Te\n0.254065 0.274052 0.614585 Te\n0.745935 0.274052 0.114585 Te\n0.050770 0.941353 0.893735 O\n0.532174 0.849956 0.932051 O\n0.949230 0.941353 0.393735 O\n0.450152 0.792575 0.730656 O\n0.467826 0.849956 0.432051 O\n0.979358 0.706446 0.774568 O\n0.549848 0.792575 0.230656 O\n0.856329 0.640152 0.548731 O\n0.373490 0.492386 0.886135 O\n0.020642 0.706446 0.274568 O\n0.373490 0.507614 0.613865 O\n0.856329 0.359848 0.951269 O\n0.143671 0.640152 0.048731 O\n0.626510 0.492386 0.386135 O\n0.979358 0.293554 0.725432 O\n0.626510 0.507614 0.113865 O\n0.143671 0.359848 0.451269 O\n0.450152 0.207425 0.769344 O\n0.020642 0.293554 0.225432 O\n0.532174 0.150044 0.567949 O\n0.549848 0.207425 0.269344 O\n0.050770 0.058647 0.606265 O\n0.467826 0.150044 0.067949 O\n0.949230 0.058647 0.106265 O\n",
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}