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{
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"results": [
{
"id": "mp-1228754",
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"structure_string": "Ba4 La6 Ti6 Nb2 O30\n1.0\n2.833828 -4.908334 0.000000\n2.833828 4.908334 0.000000\n0.000000 0.000000 23.423487\nBa La Ti Nb O\n4 6 6 2 30\ndirect\n0.333333 0.666667 0.038611 Ba\n0.333333 0.666667 0.538611 Ba\n0.666667 0.333333 0.965943 Ba\n0.666667 0.333333 0.465943 Ba\n0.666667 0.333333 0.139301 La\n0.666667 0.333333 0.639301 La\n0.333333 0.666667 0.853355 La\n0.333333 0.666667 0.353355 La\n0.000000 0.000000 0.248129 La\n0.000000 0.000000 0.748129 La\n0.333333 0.666667 0.198390 Ti\n0.333333 0.666667 0.698390 Ti\n0.666667 0.333333 0.796812 Ti\n0.666667 0.333333 0.296812 Ti\n0.000000 0.000000 0.096420 Ti\n0.000000 0.000000 0.596420 Ti\n0.000000 0.000000 0.902462 Nb\n0.000000 0.000000 0.402462 Nb\n0.218029 0.886870 0.159272 O\n0.668841 0.781971 0.159272 O\n0.113130 0.331159 0.159272 O\n0.218029 0.331159 0.659272 O\n0.113130 0.781971 0.659272 O\n0.668841 0.886870 0.659272 O\n0.777170 0.106203 0.841682 O\n0.329033 0.222830 0.841682 O\n0.893797 0.670967 0.841682 O\n0.777170 0.670967 0.341682 O\n0.893797 0.222830 0.341682 O\n0.329033 0.106203 0.341682 O\n0.657720 0.797184 0.938419 O\n0.139465 0.342280 0.938419 O\n0.202816 0.860535 0.938419 O\n0.657720 0.860535 0.438419 O\n0.202816 0.342280 0.438419 O\n0.139465 0.797184 0.438419 O\n0.334322 0.194878 0.062437 O\n0.860556 0.665678 0.062437 O\n0.805122 0.139444 0.062437 O\n0.334322 0.139444 0.562437 O\n0.805122 0.665678 0.562437 O\n0.860556 0.194878 0.562437 O\n0.557977 0.999136 0.251714 O\n0.441159 0.442023 0.251714 O\n0.000864 0.558841 0.251714 O\n0.557977 0.558841 0.751714 O\n0.000864 0.442023 0.751714 O\n0.441159 0.999136 0.751714 O\n",
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"volume": 651.6120972448613,
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"formula_full": "Ba4 La6 Ti6 Nb2 O30",
"formula_reduced": "Ba2La3Ti3NbO15",
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"updated_at": "2021-11-28T01:34:26.129000Z",
"spacegroup": 158
},
{
"id": "mp-726240",
"created_at": "2022-09-04T14:39:13.271933Z",
"structure_string": "V8 Zn16 H8 O40\n1.0\n6.141854 0.000000 0.000000\n0.000000 9.033583 0.000000\n0.000000 0.000000 14.792094\nV Zn H O\n8 16 8 40\ndirect\n0.250000 0.689494 0.925432 V\n0.250000 0.810506 0.425432 V\n0.750000 0.310506 0.074568 V\n0.750000 0.189494 0.574568 V\n0.750000 0.019737 0.839212 V\n0.750000 0.480263 0.339212 V\n0.250000 0.980263 0.160788 V\n0.250000 0.519737 0.660788 V\n0.250000 0.087543 0.924915 Zn\n0.250000 0.412457 0.424915 Zn\n0.750000 0.912457 0.075085 Zn\n0.750000 0.587543 0.575085 Zn\n0.750000 0.660243 0.794000 Zn\n0.750000 0.839757 0.294000 Zn\n0.250000 0.339757 0.206000 Zn\n0.250000 0.160243 0.706000 Zn\n0.994769 0.375061 0.860476 Zn\n0.505231 0.124939 0.360476 Zn\n0.494769 0.624939 0.139524 Zn\n0.005231 0.875061 0.639524 Zn\n0.005231 0.624939 0.139524 Zn\n0.494769 0.875061 0.639524 Zn\n0.505231 0.375061 0.860476 Zn\n0.994769 0.124939 0.360476 Zn\n0.250000 0.344209 0.001918 H\n0.250000 0.155791 0.501918 H\n0.750000 0.655791 0.998082 H\n0.750000 0.844209 0.498082 H\n0.750000 0.400376 0.714240 H\n0.750000 0.099624 0.214240 H\n0.250000 0.599624 0.285760 H\n0.250000 0.900376 0.785760 H\n0.750000 0.873789 0.753298 O\n0.750000 0.626211 0.253298 O\n0.250000 0.126211 0.246702 O\n0.250000 0.373789 0.746702 O\n0.250000 0.874939 0.899167 O\n0.250000 0.625061 0.399167 O\n0.750000 0.125061 0.100833 O\n0.750000 0.374939 0.600833 O\n0.750000 0.343042 0.958499 O\n0.750000 0.156958 0.458499 O\n0.250000 0.656958 0.041501 O\n0.250000 0.843042 0.541501 O\n0.012569 0.610974 0.878833 O\n0.487431 0.889026 0.378833 O\n0.512569 0.389026 0.121167 O\n0.987431 0.110974 0.621167 O\n0.987431 0.389026 0.121167 O\n0.512569 0.110974 0.621167 O\n0.487431 0.610974 0.878833 O\n0.012569 0.889026 0.378833 O\n0.750000 0.933993 0.940410 O\n0.750000 0.566007 0.440410 O\n0.250000 0.066007 0.059590 O\n0.250000 0.433993 0.559590 O\n0.985771 0.131829 0.832929 O\n0.514229 0.368171 0.332929 O\n0.485771 0.868171 0.167071 O\n0.014229 0.631829 0.667071 O\n0.014229 0.868171 0.167071 O\n0.485771 0.631829 0.667071 O\n0.514229 0.131829 0.832929 O\n0.985771 0.368171 0.332929 O\n0.250000 0.313583 0.938460 O\n0.250000 0.186417 0.438460 O\n0.750000 0.686417 0.061540 O\n0.750000 0.813583 0.561540 O\n0.750000 0.433513 0.778402 O\n0.750000 0.066487 0.278402 O\n0.250000 0.566487 0.221598 O\n0.250000 0.933513 0.721598 O\n",
"nsites": 72,
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"elements": [
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"H",
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],
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"density": 4.25320671088757,
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"volume": 820.7089804806916,
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"formula_full": "V8 Zn16 H8 O40",
"formula_reduced": "VZn2HO5",
"formula_anonymous": "ABC2D5",
"energy": -456.72691444,
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"updated_at": "2021-11-28T01:34:37.799000Z",
"spacegroup": 62
},
{
"id": "mp-782005",
"created_at": "2022-09-04T14:46:09.250565Z",
"structure_string": "Li6 Te1 O6\n1.0\n4.870250 -2.909733 0.000000\n4.870250 2.909733 0.000000\n3.131829 0.000000 4.730490\nLi Te O\n6 1 6\ndirect\n0.716994 0.078803 0.514812 Li\n0.921197 0.485188 0.283006 Li\n0.485188 0.283006 0.921197 Li\n0.514812 0.716994 0.078803 Li\n0.078803 0.514812 0.716994 Li\n0.283006 0.921197 0.485188 Li\n0.000000 0.000000 0.000000 Te\n0.896875 0.202382 0.653023 O\n0.797618 0.346977 0.103125 O\n0.346977 0.103125 0.797618 O\n0.653023 0.896875 0.202382 O\n0.202382 0.653023 0.896875 O\n0.103125 0.797618 0.346977 O\n",
"nsites": 13,
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"elements": [
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"Te",
"O"
],
"chemical_system": "Li-O-Te",
"density": 3.2851221873402427,
"density_atomic": 0.09696228318940867,
"volume": 134.0727504797454,
"volume_molar": 6.210807503610647,
"formula_full": "Li6 Te1 O6",
"formula_reduced": "Li6TeO6",
"formula_anonymous": "AB6C6",
"energy": -71.25486321,
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"updated_at": "2021-11-28T01:37:23.029000Z",
"spacegroup": 148
},
{
"id": "mp-989527",
"created_at": "2022-09-04T14:40:23.934814Z",
"structure_string": "Cs2 Na1 N1 F6\n1.0\n0.000000 4.351181 4.351181\n4.351181 0.000000 4.351181\n4.351181 4.351181 0.000000\nCs Na N F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 N\n0.214756 0.785244 0.785244 F\n0.214756 0.785244 0.214756 F\n0.785244 0.214756 0.785244 F\n0.785244 0.785244 0.214756 F\n0.214756 0.214756 0.785244 F\n0.785244 0.214756 0.214756 F\n",
"nsites": 10,
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"elements": [
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"Na",
"N",
"F"
],
"chemical_system": "Cs-F-N-Na",
"density": 4.200713509534503,
"density_atomic": 0.06069439071932067,
"volume": 164.75987124155657,
"volume_molar": 9.922071362161297,
"formula_full": "Cs2 Na1 N1 F6",
"formula_reduced": "Cs2NaNF6",
"formula_anonymous": "ABC2D6",
"energy": -40.95830436,
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"updated_at": "2021-11-28T01:34:50.417000Z",
"spacegroup": 225
},
{
"id": "mp-1200930",
"created_at": "2022-09-04T14:46:11.574782Z",
"structure_string": "Cd6 Pb4 Se8 I4 O24\n1.0\n5.514736 0.000000 0.000000\n0.000000 11.355404 0.000000\n0.000000 8.229258 14.755779\nCd Pb Se I O\n6 4 8 4 24\ndirect\n0.698123 0.500000 0.250000 Cd\n0.301877 0.500000 0.750000 Cd\n0.781316 0.503990 0.909415 Cd\n0.781316 0.496010 0.590585 Cd\n0.218684 0.496010 0.090585 Cd\n0.218684 0.503990 0.409415 Cd\n0.250983 0.203803 0.008412 Pb\n0.250983 0.796197 0.491588 Pb\n0.749017 0.796197 0.991588 Pb\n0.749017 0.203803 0.508412 Pb\n0.742052 0.296207 0.130868 Se\n0.742052 0.703793 0.369132 Se\n0.257948 0.703793 0.869132 Se\n0.257948 0.296207 0.630868 Se\n0.744546 0.264748 0.848251 Se\n0.744546 0.735252 0.651749 Se\n0.255454 0.735252 0.151749 Se\n0.255454 0.264748 0.348251 Se\n0.745157 0.991173 0.103595 I\n0.745157 0.008827 0.396405 I\n0.254843 0.008827 0.896405 I\n0.254843 0.991173 0.603595 I\n0.816802 0.427667 0.149951 O\n0.816802 0.572333 0.350049 O\n0.183198 0.572333 0.850049 O\n0.183198 0.427667 0.649951 O\n0.957186 0.341645 0.043530 O\n0.957186 0.658355 0.456470 O\n0.042814 0.658355 0.956470 O\n0.042814 0.341645 0.543530 O\n0.482093 0.352755 0.064726 O\n0.482093 0.647245 0.435274 O\n0.517907 0.647245 0.935274 O\n0.517907 0.352755 0.564726 O\n0.533991 0.345706 0.886650 O\n0.533991 0.654294 0.613350 O\n0.466009 0.654294 0.113350 O\n0.466009 0.345706 0.386650 O\n0.003607 0.342153 0.860598 O\n0.003607 0.657847 0.639402 O\n0.996393 0.657847 0.139402 O\n0.996393 0.342153 0.360598 O\n0.664983 0.349920 0.737006 O\n0.664983 0.650080 0.762994 O\n0.335017 0.650080 0.262994 O\n0.335017 0.349920 0.237006 O\n",
"nsites": 46,
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],
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"density": 5.43885420141084,
"density_atomic": 0.04978154518475906,
"volume": 924.0372075490175,
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"formula_full": "Cd6 Pb4 Se8 I4 O24",
"formula_reduced": "Cd3Pb2Se4(IO6)2",
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"updated_at": "2021-11-28T01:37:25.036000Z",
"spacegroup": 13
},
{
"id": "mp-779877",
"created_at": "2022-09-04T14:46:34.334751Z",
"structure_string": "Li6 Mn1 Fe5 B6 O18\n1.0\n6.280567 0.000000 0.000000\n0.000000 8.235830 0.000000\n0.000000 4.111723 7.144068\nLi Mn Fe B O\n6 1 5 6 18\ndirect\n0.749505 0.715164 0.302056 Li\n0.250495 0.715164 0.302056 Li\n0.750597 0.984179 0.714106 Li\n0.249403 0.984179 0.714106 Li\n0.250716 0.301686 0.983785 Li\n0.749284 0.301686 0.983785 Li\n0.000000 0.626771 0.012842 Mn\n0.500000 0.633040 0.007205 Fe\n0.000000 0.359239 0.632936 Fe\n0.500000 0.360059 0.631714 Fe\n0.000000 0.007937 0.358993 Fe\n0.500000 0.008019 0.360336 Fe\n0.000000 0.002096 0.998260 B\n0.500000 0.999856 0.000070 B\n0.748249 0.666578 0.665512 B\n0.251751 0.666578 0.665512 B\n0.748447 0.332091 0.335015 B\n0.251553 0.332091 0.335015 B\n0.500000 0.890639 0.194289 O\n0.000000 0.890681 0.192623 O\n0.750092 0.860760 0.557547 O\n0.249908 0.860760 0.557547 O\n0.000000 0.920405 0.886265 O\n0.500000 0.915037 0.890752 O\n0.749922 0.558238 0.579808 O\n0.250078 0.558238 0.579808 O\n0.746097 0.580798 0.859207 O\n0.253903 0.580798 0.859207 O\n0.746678 0.526693 0.220912 O\n0.253322 0.526693 0.220912 O\n0.000000 0.196511 0.916408 O\n0.500000 0.194167 0.915206 O\n0.749615 0.218402 0.254618 O\n0.250385 0.218402 0.254618 O\n0.250028 0.253185 0.528485 O\n0.749972 0.253185 0.528485 O\n",
"nsites": 36,
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"elements": [
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"Mn",
"Fe",
"B",
"O"
],
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"density": 3.2743473680893698,
"density_atomic": 0.09742057635406899,
"volume": 369.5317903803017,
"volume_molar": 6.1815901582360855,
"formula_full": "Li6 Mn1 Fe5 B6 O18",
"formula_reduced": "Li6MnFe5(BO3)6",
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"energy": -277.19449416000003,
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"updated_at": "2021-11-28T01:37:29.048000Z",
"spacegroup": 6
},
{
"id": "mp-757936",
"created_at": "2022-09-04T14:46:02.511263Z",
"structure_string": "Li8 Co8 P8 O32\n1.0\n5.056006 0.000000 0.000000\n0.000000 10.077404 0.000000\n0.000000 0.000000 13.616311\nLi Co P O\n8 8 8 32\ndirect\n0.927859 0.031037 0.498972 Li\n0.553341 0.220322 0.248735 Li\n0.553341 0.279678 0.748735 Li\n0.927859 0.468963 0.998972 Li\n0.072141 0.531037 0.498972 Li\n0.446659 0.720322 0.248735 Li\n0.446659 0.779678 0.748735 Li\n0.072141 0.968963 0.998972 Li\n0.060502 0.036170 0.248333 Co\n0.555495 0.216876 0.998730 Co\n0.555495 0.283124 0.498730 Co\n0.060502 0.463830 0.748333 Co\n0.939498 0.536170 0.248333 Co\n0.444505 0.716876 0.998730 Co\n0.444505 0.783124 0.498730 Co\n0.939498 0.963830 0.748333 Co\n0.434922 0.030614 0.623698 P\n0.052953 0.215357 0.872344 P\n0.052953 0.284643 0.372344 P\n0.434922 0.469386 0.123698 P\n0.565078 0.530614 0.623698 P\n0.947047 0.715357 0.872344 P\n0.947047 0.784643 0.372344 P\n0.565078 0.969386 0.123698 P\n0.867074 0.998769 0.123809 O\n0.557687 0.968235 0.529539 O\n0.444218 0.033165 0.217484 O\n0.997034 0.063851 0.871369 O\n0.492095 0.181839 0.622707 O\n0.922105 0.225319 0.466125 O\n0.936368 0.279373 0.778025 O\n0.354800 0.245182 0.874529 O\n0.354800 0.254818 0.374529 O\n0.936368 0.220627 0.278025 O\n0.922105 0.274681 0.966125 O\n0.492095 0.318161 0.122707 O\n0.997034 0.436149 0.371369 O\n0.444218 0.466835 0.717484 O\n0.557687 0.531765 0.029539 O\n0.867074 0.501231 0.623809 O\n0.132926 0.498769 0.123809 O\n0.442313 0.468235 0.529539 O\n0.555782 0.533165 0.217484 O\n0.002966 0.563851 0.871369 O\n0.507905 0.681839 0.622707 O\n0.077895 0.725319 0.466125 O\n0.063632 0.779373 0.778025 O\n0.645200 0.745182 0.874529 O\n0.645200 0.754818 0.374529 O\n0.063632 0.720627 0.278025 O\n0.077895 0.774681 0.966125 O\n0.507905 0.818161 0.122707 O\n0.002966 0.936149 0.371369 O\n0.555782 0.966835 0.717484 O\n0.442313 0.031765 0.029539 O\n0.132926 0.001231 0.623809 O\n",
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"formula_full": "Li8 Co8 P8 O32",
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