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{
"id": "mp-1204585",
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"structure_string": "Ba8 Na2 Al4 B16 Cl6 O36\n1.0\n12.226555 0.000000 0.000000\n0.000000 12.226555 0.000000\n0.000000 0.000000 6.921825\nBa Na Al B Cl O\n8 2 4 16 6 36\ndirect\n0.482940 0.777909 0.721313 Ba\n0.517060 0.222091 0.721313 Ba\n0.017060 0.277909 0.221313 Ba\n0.982940 0.722091 0.221313 Ba\n0.222091 0.517060 0.721313 Ba\n0.777909 0.482940 0.721313 Ba\n0.277909 0.017060 0.221313 Ba\n0.722091 0.982940 0.221313 Ba\n0.500000 0.500000 0.393895 Na\n0.000000 0.000000 0.893895 Na\n0.797455 0.797455 0.713643 Al\n0.202545 0.202545 0.713643 Al\n0.702545 0.297455 0.213643 Al\n0.297455 0.702545 0.213643 Al\n0.732930 0.732930 0.086659 B\n0.267070 0.267070 0.086659 B\n0.767070 0.232930 0.586659 B\n0.232930 0.767070 0.586659 B\n0.684437 0.684437 0.417852 B\n0.315563 0.315563 0.417852 B\n0.815563 0.184437 0.917852 B\n0.184437 0.815563 0.917852 B\n0.034300 0.766461 0.682311 B\n0.965700 0.233539 0.682311 B\n0.465700 0.266461 0.182311 B\n0.534300 0.733539 0.182311 B\n0.233539 0.965700 0.682311 B\n0.766461 0.034300 0.682311 B\n0.266461 0.465700 0.182311 B\n0.733539 0.534300 0.182311 B\n0.500000 0.500000 0.781185 Cl\n0.000000 0.000000 0.281185 Cl\n0.500000 0.000000 0.948928 Cl\n0.000000 0.500000 0.448928 Cl\n0.000000 0.500000 0.948928 Cl\n0.500000 0.000000 0.448928 Cl\n0.614287 0.756467 0.046594 O\n0.385713 0.243533 0.046594 O\n0.885713 0.256467 0.546594 O\n0.114287 0.743533 0.546594 O\n0.243533 0.385713 0.046594 O\n0.756467 0.614287 0.046594 O\n0.256467 0.885713 0.546594 O\n0.743533 0.114287 0.546594 O\n0.563525 0.701972 0.368671 O\n0.436475 0.298028 0.368671 O\n0.936475 0.201972 0.868671 O\n0.063525 0.798028 0.868671 O\n0.298028 0.436475 0.368671 O\n0.701972 0.563525 0.368671 O\n0.201972 0.936475 0.868671 O\n0.798028 0.063525 0.868671 O\n0.801841 0.801841 0.969987 O\n0.198159 0.198159 0.969987 O\n0.698159 0.301841 0.469987 O\n0.301841 0.698159 0.469987 O\n0.701623 0.701623 0.621500 O\n0.298377 0.298377 0.621500 O\n0.798377 0.201623 0.121500 O\n0.201623 0.798377 0.121500 O\n0.753679 0.753679 0.294581 O\n0.246321 0.246321 0.294581 O\n0.746321 0.253679 0.794581 O\n0.253679 0.746321 0.794581 O\n0.928213 0.760998 0.624425 O\n0.071787 0.239002 0.624425 O\n0.571787 0.260998 0.124425 O\n0.428213 0.739002 0.124425 O\n0.239002 0.071787 0.624425 O\n0.760998 0.928213 0.624425 O\n0.260998 0.571787 0.124425 O\n0.739002 0.428213 0.124425 O\n",
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"volume": 1034.7342551838146,
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"formula_full": "Ba8 Na2 Al4 B16 Cl6 O36",
"formula_reduced": "Ba4NaAl2B8(ClO6)3",
"formula_anonymous": "AB2C3D4E8F18",
"energy": -550.9866991700001,
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"updated_at": "2021-11-28T01:35:45.247000Z",
"spacegroup": 102
},
{
"id": "mp-1173221",
"created_at": "2022-09-04T14:42:20.819757Z",
"structure_string": "Sr4 Ca2 Tl1 Cu4 Pb1 O14\n1.0\n-2.687366 2.687366 12.253198\n2.687366 -2.687366 12.253198\n2.687366 2.687366 -12.253198\nSr Ca Tl Cu Pb O\n4 2 1 4 1 14\ndirect\n0.392409 0.892409 0.500000 Sr\n0.892409 0.392409 0.500000 Sr\n0.107591 0.607591 0.500000 Sr\n0.607591 0.107591 0.500000 Sr\n0.250000 0.750000 0.500000 Ca\n0.750000 0.250000 0.500000 Ca\n0.500000 0.500000 0.000000 Tl\n0.822262 0.822262 0.000000 Cu\n0.320435 0.320435 0.000000 Cu\n0.679565 0.679565 0.000000 Cu\n0.177738 0.177738 0.000000 Cu\n0.000000 0.000000 0.000000 Pb\n0.065302 0.065302 0.500640 O\n0.564662 0.564662 0.499360 O\n0.065302 0.564662 0.000000 O\n0.564662 0.065302 0.000000 O\n0.934698 0.934698 0.499360 O\n0.435338 0.435338 0.500640 O\n0.934698 0.435338 0.000000 O\n0.435338 0.934698 0.000000 O\n0.912880 0.912880 0.000000 O\n0.415060 0.415060 0.000000 O\n0.584940 0.584940 0.000000 O\n0.087120 0.087120 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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"elements": [
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],
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"density": 6.194266073733895,
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"formula_full": "Sr4 Ca2 Tl1 Cu4 Pb1 O14",
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"energy": -156.50991057,
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"updated_at": "2021-11-28T01:35:45.993000Z",
"spacegroup": 139
},
{
"id": "mp-1234267",
"created_at": "2022-09-04T14:42:19.835131Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n6.144701 1.027982 -0.730099\n1.080447 6.487531 -0.740746\n-1.087552 -1.038941 8.812912\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.893623 0.843055 0.366194 Ca\n0.476653 0.447835 0.725047 La\n0.080922 0.134622 0.186617 La\n0.939718 0.408119 0.595987 Co\n0.537002 0.037006 0.964801 Co\n0.974221 0.535668 0.997877 Sb\n0.435737 0.930946 0.519020 Sb\n0.529879 0.457901 0.256387 Pb\n0.960966 0.948893 0.751006 Pb\n0.724414 0.097324 0.181605 O\n0.107904 0.514778 0.809484 O\n0.501385 0.079110 0.742276 O\n0.875475 0.526979 0.201811 O\n0.254268 0.758075 0.558300 O\n0.664241 0.723840 0.909361 O\n0.759874 0.198294 0.567863 O\n0.277853 0.284129 0.059811 O\n0.173243 0.234800 0.470168 O\n0.822074 0.298202 0.916077 O\n0.779592 0.707848 0.552878 O\n0.135717 0.749243 0.134095 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 6.4054122551112,
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"volume": 333.29660473360195,
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"formula_full": "Ca1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "CaLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -146.98824906000002,
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"spacegroup": 1
},
{
"id": "mp-42897",
"created_at": "2022-09-04T14:42:16.532992Z",
"structure_string": "Na4 Pr4 Ti4 Nb4 O24 F4\n1.0\n7.392591 0.000000 0.000000\n0.000000 7.392591 0.000000\n0.000000 0.000000 10.501838\nNa Pr Ti Nb O F\n4 4 4 4 24 4\ndirect\n0.500000 0.274026 0.000000 Na\n0.500000 0.725974 0.500000 Na\n0.725974 0.500000 0.250000 Na\n0.274026 0.500000 0.750000 Na\n0.000000 0.726296 0.500000 Pr\n0.273704 0.000000 0.750000 Pr\n0.000000 0.273704 0.000000 Pr\n0.726296 0.000000 0.250000 Pr\n0.764875 0.000000 0.750000 Ti\n0.000000 0.235125 0.500000 Ti\n0.235125 0.000000 0.250000 Ti\n0.000000 0.764875 0.000000 Ti\n0.243254 0.500000 0.250000 Nb\n0.500000 0.243254 0.500000 Nb\n0.500000 0.756746 0.000000 Nb\n0.756746 0.500000 0.750000 Nb\n0.558129 0.947079 0.867961 O\n0.751464 0.772324 0.070996 O\n0.958200 0.958200 0.875000 O\n0.052921 0.441871 0.382039 O\n0.041800 0.958200 0.125000 O\n0.041800 0.041800 0.375000 O\n0.248536 0.227676 0.570996 O\n0.227676 0.751464 0.320996 O\n0.227676 0.248536 0.179004 O\n0.248536 0.772324 0.929004 O\n0.441871 0.052921 0.367961 O\n0.437845 0.437845 0.375000 O\n0.441871 0.947079 0.132039 O\n0.562155 0.437845 0.625000 O\n0.558129 0.052921 0.632039 O\n0.562155 0.562155 0.875000 O\n0.772324 0.751464 0.679004 O\n0.751464 0.227676 0.429004 O\n0.772324 0.248536 0.820996 O\n0.947079 0.558129 0.882039 O\n0.958200 0.041800 0.625000 O\n0.947079 0.441871 0.617961 O\n0.052921 0.558129 0.117961 O\n0.437845 0.562155 0.125000 O\n0.738982 0.261018 0.125000 F\n0.261018 0.738982 0.625000 F\n0.738982 0.738982 0.375000 F\n0.261018 0.261018 0.875000 F\n",
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],
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"density": 4.856839923490317,
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"formula_full": "Na4 Pr4 Ti4 Nb4 O24 F4",
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{
"id": "mp-605239",
"created_at": "2022-09-04T14:42:19.540142Z",
"structure_string": "K2 Ca8 Si16 H32 O56 F2\n1.0\n9.968225 0.000000 0.000000\n0.000000 9.968225 0.000000\n0.000000 0.000000 12.422813\nK Ca Si H O F\n2 8 16 32 56 2\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.709951 0.704130 0.000000 Ca\n0.204130 0.209951 0.500000 Ca\n0.295870 0.709951 0.000000 Ca\n0.209951 0.795870 0.500000 Ca\n0.795870 0.790049 0.500000 Ca\n0.290049 0.295870 0.000000 Ca\n0.790049 0.204130 0.500000 Ca\n0.704130 0.290049 0.000000 Ca\n0.543456 0.713853 0.243308 Si\n0.786147 0.956544 0.256692 Si\n0.713853 0.456544 0.243308 Si\n0.043456 0.786147 0.743308 Si\n0.786147 0.956544 0.743308 Si\n0.713853 0.456544 0.756692 Si\n0.956544 0.213853 0.256692 Si\n0.543456 0.713853 0.756692 Si\n0.213853 0.043456 0.743308 Si\n0.956544 0.213853 0.743308 Si\n0.213853 0.043456 0.256692 Si\n0.456544 0.286147 0.756692 Si\n0.043456 0.786147 0.256692 Si\n0.286147 0.543456 0.756692 Si\n0.286147 0.543456 0.243308 Si\n0.456544 0.286147 0.243308 Si\n0.898522 0.435247 0.600316 H\n0.435247 0.101478 0.399684 H\n0.410964 0.677809 0.469114 H\n0.398522 0.064753 0.899684 H\n0.822191 0.089036 0.030886 H\n0.910964 0.822191 0.030886 H\n0.435247 0.101478 0.600316 H\n0.589036 0.322191 0.469114 H\n0.564753 0.898522 0.600316 H\n0.822191 0.089036 0.969114 H\n0.101478 0.564753 0.399684 H\n0.177809 0.910964 0.969114 H\n0.064753 0.601478 0.100316 H\n0.677809 0.589036 0.530886 H\n0.089036 0.177809 0.969114 H\n0.398522 0.064753 0.100316 H\n0.910964 0.822191 0.969114 H\n0.322191 0.410964 0.469114 H\n0.935247 0.398522 0.899684 H\n0.601478 0.935247 0.899684 H\n0.898522 0.435247 0.399684 H\n0.564753 0.898522 0.399684 H\n0.677809 0.589036 0.469114 H\n0.101478 0.564753 0.600316 H\n0.322191 0.410964 0.530886 H\n0.935247 0.398522 0.100316 H\n0.601478 0.935247 0.100316 H\n0.064753 0.601478 0.899684 H\n0.589036 0.322191 0.530886 H\n0.410964 0.677809 0.530886 H\n0.177809 0.910964 0.030886 H\n0.089036 0.177809 0.030886 H\n0.023796 0.776382 0.387787 O\n0.661620 0.607715 0.717557 O\n0.838380 0.107715 0.782443 O\n0.698200 0.938786 0.111785 O\n0.223618 0.023796 0.387787 O\n0.476204 0.276382 0.112213 O\n0.198200 0.561214 0.611785 O\n0.276382 0.523796 0.887787 O\n0.661620 0.607715 0.282443 O\n0.938786 0.301800 0.111785 O\n0.976204 0.223618 0.612213 O\n0.373916 0.126084 0.750000 O\n0.723618 0.476204 0.887787 O\n0.061214 0.698200 0.888215 O\n0.976204 0.223618 0.387787 O\n0.126084 0.626084 0.750000 O\n0.523796 0.723618 0.112213 O\n0.873916 0.373916 0.250000 O\n0.373916 0.126084 0.250000 O\n0.873916 0.373916 0.750000 O\n0.223618 0.023796 0.612213 O\n0.392285 0.661620 0.717557 O\n0.161620 0.892285 0.782443 O\n0.338380 0.392285 0.717557 O\n0.838380 0.107715 0.217557 O\n0.161620 0.892285 0.217557 O\n0.938786 0.301800 0.888215 O\n0.023796 0.776382 0.612213 O\n0.698200 0.938786 0.888215 O\n0.061214 0.698200 0.111785 O\n0.301800 0.061214 0.888215 O\n0.626084 0.873916 0.250000 O\n0.126084 0.626084 0.250000 O\n0.392285 0.661620 0.282443 O\n0.776382 0.976204 0.387787 O\n0.626084 0.873916 0.750000 O\n0.801800 0.438786 0.611785 O\n0.301800 0.061214 0.111785 O\n0.523796 0.723618 0.887787 O\n0.198200 0.561214 0.388215 O\n0.892285 0.838380 0.217557 O\n0.892285 0.838380 0.782443 O\n0.438786 0.198200 0.388215 O\n0.561214 0.801800 0.611785 O\n0.607715 0.338380 0.282443 O\n0.723618 0.476204 0.112213 O\n0.107715 0.161620 0.217557 O\n0.338380 0.392285 0.282443 O\n0.107715 0.161620 0.782443 O\n0.276382 0.523796 0.112213 O\n0.438786 0.198200 0.611785 O\n0.607715 0.338380 0.717557 O\n0.776382 0.976204 0.612213 O\n0.476204 0.276382 0.887787 O\n0.561214 0.801800 0.388215 O\n0.801800 0.438786 0.388215 O\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
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],
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"formula_full": "K2 Ca8 Si16 H32 O56 F2",
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},
{
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.761000Z",
"spacegroup": 1
},
{
"id": "mp-752778",
"created_at": "2022-09-04T14:39:43.390029Z",
"structure_string": "Cs4 Li4 Mn4 P12 H4 O40\n1.0\n4.578663 1.814732 6.032962\n-9.393303 15.244423 6.211499\n-1.633832 -4.646690 6.033708\nCs Li Mn P H O\n4 4 4 12 4 40\ndirect\n0.361303 0.375029 0.763655 Cs\n0.611495 0.624867 0.263376 Cs\n0.861000 0.875007 0.763942 Cs\n0.111405 0.125174 0.263577 Cs\n0.258156 0.249894 0.491884 Li\n0.507798 0.500041 0.991991 Li\n0.758165 0.749562 0.491644 Li\n0.007927 0.000371 0.992080 Li\n0.912407 0.250019 0.838101 Mn\n0.161953 0.499984 0.337920 Mn\n0.411785 0.749741 0.837665 Mn\n0.662107 0.000174 0.337994 Mn\n0.936088 0.375011 0.188967 P\n0.186112 0.624940 0.689043 P\n0.436185 0.874988 0.188890 P\n0.686005 0.125052 0.688938 P\n0.564771 0.364216 0.158344 P\n0.814683 0.614201 0.658632 P\n0.065045 0.864319 0.158006 P\n0.314348 0.114191 0.658950 P\n0.955701 0.385762 0.571174 P\n0.204990 0.635781 0.071698 P\n0.456143 0.885688 0.570835 P\n0.705459 0.135806 0.071202 P\n0.515645 0.250559 0.234610 H\n0.765818 0.500068 0.734340 H\n0.015342 0.751631 0.235336 H\n0.266149 0.999077 0.733604 H\n0.903040 0.571364 0.463227 O\n0.153320 0.821372 0.962886 O\n0.403005 0.071362 0.463385 O\n0.653269 0.321330 0.963061 O\n0.858300 0.178561 0.025372 O\n0.108411 0.428565 0.525348 O\n0.358084 0.678516 0.025529 O\n0.608648 0.928532 0.525114 O\n0.765055 0.434925 0.703216 O\n0.014666 0.684737 0.203353 O\n0.265304 0.934984 0.703162 O\n0.514944 0.184861 0.203178 O\n0.481762 0.314974 0.299989 O\n0.731758 0.565038 0.800232 O\n0.981918 0.814947 0.299739 O\n0.231498 0.065137 0.800478 O\n0.716082 0.399477 0.225965 O\n0.966154 0.649519 0.725930 O\n0.215998 0.899448 0.226122 O\n0.466179 0.149567 0.725877 O\n0.923526 0.350506 0.384359 O\n0.173699 0.600393 0.884172 O\n0.423365 0.850520 0.384487 O\n0.673615 0.100462 0.884242 O\n0.268145 0.566574 0.135991 O\n0.518041 0.816678 0.636148 O\n0.768113 0.066642 0.135951 O\n0.018138 0.316665 0.636010 O\n0.180672 0.183322 0.665131 O\n0.430579 0.433220 0.165200 O\n0.680588 0.683288 0.665380 O\n0.930558 0.933245 0.165267 O\n0.022871 0.440741 0.167441 O\n0.272970 0.690705 0.667484 O\n0.522898 0.940724 0.167518 O\n0.773132 0.190707 0.667426 O\n0.023276 0.309310 0.036349 O\n0.273231 0.559317 0.536179 O\n0.523130 0.809288 0.036356 O\n0.773170 0.059317 0.536267 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Cs",
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "Cs-H-Li-Mn-O-P",
"density": 2.8348897597300033,
"density_atomic": 0.06468036390182198,
"volume": 1051.3237078136553,
"volume_molar": 9.310616695263153,
"formula_full": "Cs4 Li4 Mn4 P12 H4 O40",
"formula_reduced": "CsLiMnP3HO10",
"formula_anonymous": "ABCDE3F10",
"energy": -493.96923803,
"energy_per_atom": -7.264253500441177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.81723803,
"band_gap": 2.0233000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0006343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.532000Z",
"spacegroup": 5
}
]
}