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{
"id": "mp-778224",
"created_at": "2022-09-04T14:42:42.370996Z",
"structure_string": "La8 Co2 O16\n1.0\n-2.659372 2.659372 12.803175\n2.659372 -2.659372 12.803175\n2.659372 2.659372 -12.803175\nLa Co O\n8 2 16\ndirect\n0.065352 0.565352 0.500000 La\n0.931526 0.431526 0.500000 La\n0.684648 0.684648 0.000000 La\n0.315352 0.315352 0.000000 La\n0.818474 0.818474 0.000000 La\n0.181526 0.181526 0.000000 La\n0.568474 0.068474 0.500000 La\n0.434648 0.934648 0.500000 La\n0.250000 0.750000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.006731 0.506731 0.013461 O\n0.743269 0.256731 0.000000 O\n0.006731 0.993269 0.500000 O\n0.843286 0.343286 0.500000 O\n0.169021 0.669021 0.500000 O\n0.256731 0.256731 0.513461 O\n0.493269 0.506731 0.500000 O\n0.743269 0.743269 0.486539 O\n0.093286 0.093286 0.000000 O\n0.493269 0.993269 0.986539 O\n0.580979 0.580979 0.000000 O\n0.256731 0.743269 0.000000 O\n0.419021 0.419021 0.000000 O\n0.906714 0.906714 0.000000 O\n0.330979 0.830979 0.500000 O\n0.656714 0.156714 0.500000 O\n",
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{
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"structure_string": "Fe6 P24\n1.0\n13.688015 0.000000 0.000000\n0.000000 4.620069 0.000000\n0.000000 1.398079 6.877317\nFe P\n6 24\ndirect\n0.670044 0.140860 0.118590 Fe\n0.170044 0.859140 0.381410 Fe\n0.329956 0.859140 0.881410 Fe\n0.829956 0.140860 0.618590 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.780437 0.491790 0.031552 P\n0.280437 0.508210 0.468448 P\n0.219563 0.508210 0.968448 P\n0.719563 0.491790 0.531552 P\n0.774852 0.928449 0.365059 P\n0.274852 0.071551 0.134941 P\n0.054121 0.195190 0.249420 P\n0.554121 0.804810 0.250580 P\n0.945879 0.804810 0.750580 P\n0.445879 0.195190 0.749420 P\n0.893039 0.343866 0.853237 P\n0.393039 0.656134 0.646763 P\n0.106961 0.656134 0.146763 P\n0.606961 0.343866 0.353237 P\n0.112712 0.263432 0.805064 P\n0.612712 0.736568 0.694936 P\n0.887288 0.736568 0.194936 P\n0.387288 0.263432 0.305064 P\n0.555981 0.367851 0.929793 P\n0.055981 0.632149 0.570207 P\n0.444019 0.632149 0.070207 P\n0.944019 0.367851 0.429793 P\n0.725148 0.928449 0.865059 P\n0.225148 0.071551 0.634941 P\n",
"nsites": 30,
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"elements": [
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"density": 4.11753428477632,
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"volume": 434.9185957820477,
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"formula_full": "Fe6 P24",
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"spacegroup": 14
},
{
"id": "mp-1183284",
"created_at": "2022-09-04T14:42:42.375867Z",
"structure_string": "Ba1 Li1 O3\n1.0\n4.086802 0.000000 0.000000\n0.000000 4.086802 0.000000\n0.000000 0.000000 4.086802\nBa Li O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"density": 4.6773648604201465,
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"formula_full": "Ba1 Li1 O3",
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"updated_at": "2021-11-28T01:35:48.529000Z",
"spacegroup": 221
},
{
"id": "mp-1113820",
"created_at": "2022-09-04T14:42:42.445501Z",
"structure_string": "Rb3 Ti1 F6\n1.0\n0.000000 4.658364 4.658364\n4.658364 0.000000 4.658364\n4.658364 4.658364 0.000000\nRb Ti F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ti\n0.786083 0.213917 0.213917 F\n0.213917 0.213917 0.786083 F\n0.213917 0.786083 0.786083 F\n0.213917 0.786083 0.213917 F\n0.786083 0.213917 0.786083 F\n0.786083 0.786083 0.213917 F\n",
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"elements": [
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"formula_full": "Rb3 Ti1 F6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 225
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{
"id": "mp-973571",
"created_at": "2022-09-04T14:42:42.454829Z",
"structure_string": "Lu3\n1.0\n8.403829 -1.743540 0.000000\n8.403829 1.743540 0.000000\n8.042098 0.000000 2.998157\nLu\n3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.221927 0.221927 0.221927 Lu\n0.778073 0.778073 0.778073 Lu\n",
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"formula_full": "Lu3",
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"energy": -13.56065146,
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"updated_at": "2021-11-28T01:36:00.199000Z",
"spacegroup": 166
},
{
"id": "mp-1028436",
"created_at": "2022-09-04T14:42:42.474050Z",
"structure_string": "Mg14 Co1 B1\n1.0\n6.328217 -0.078612 0.000000\n-3.232189 5.598314 0.000000\n0.000000 0.000000 9.461454\nMg Co B\n14 1 1\ndirect\n0.184641 0.342320 0.625000 Mg\n0.181143 0.840571 0.625000 Mg\n0.763249 0.388654 0.125000 Mg\n0.659976 0.329185 0.625000 Mg\n0.763249 0.874594 0.125000 Mg\n0.659976 0.830790 0.625000 Mg\n0.306259 0.143378 0.312704 Mg\n0.306259 0.143378 0.937296 Mg\n0.306259 0.662881 0.312704 Mg\n0.306259 0.662881 0.937296 Mg\n0.838767 0.169384 0.374150 Mg\n0.838767 0.169384 0.875850 Mg\n0.826639 0.663320 0.376543 Mg\n0.826639 0.663320 0.873457 Mg\n0.128961 0.314480 0.125000 Co\n0.102958 0.801479 0.125000 B\n",
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"elements": [
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"density": 2.0458675911636224,
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"formula_full": "Mg14 Co1 B1",
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"spacegroup": 38
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{
"id": "mp-775892",
"created_at": "2022-09-04T14:42:42.477941Z",
"structure_string": "Ti3 Mn1 Sb2 P6 O24\n1.0\n7.744000 -4.385684 0.000000\n7.744000 4.385684 0.000000\n5.260242 0.000000 7.178691\nTi Mn Sb P O\n3 1 2 6 24\ndirect\n0.146994 0.146994 0.146994 Ti\n0.350266 0.350266 0.350266 Ti\n0.649474 0.649474 0.649474 Ti\n0.848495 0.848495 0.848495 Mn\n0.994672 0.994672 0.994672 Sb\n0.496783 0.496783 0.496783 Sb\n0.046870 0.454296 0.750324 P\n0.454296 0.750324 0.046870 P\n0.254374 0.958155 0.539280 P\n0.539280 0.254374 0.958155 P\n0.958155 0.539280 0.254374 P\n0.750324 0.046870 0.454296 P\n0.113498 0.493799 0.317015 O\n0.317015 0.113498 0.493799 O\n0.066813 0.261877 0.912914 O\n0.493799 0.317015 0.113498 O\n0.026645 0.604119 0.798546 O\n0.238290 0.426247 0.582296 O\n0.261877 0.912914 0.066813 O\n0.426247 0.582296 0.238290 O\n0.194840 0.996542 0.384885 O\n0.582296 0.238290 0.426247 O\n0.093508 0.944083 0.731163 O\n0.384885 0.194840 0.996542 O\n0.604119 0.798546 0.026645 O\n0.912914 0.066813 0.261877 O\n0.419662 0.768114 0.557366 O\n0.798546 0.026645 0.604119 O\n0.557366 0.419662 0.768114 O\n0.731163 0.093508 0.944083 O\n0.768114 0.557366 0.419662 O\n0.996542 0.384885 0.194840 O\n0.494819 0.696995 0.885979 O\n0.944083 0.731163 0.093508 O\n0.696995 0.885979 0.494819 O\n0.885979 0.494819 0.696995 O\n",
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"formula_full": "Ti3 Mn1 Sb2 P6 O24",
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{
"id": "mp-1228284",
"created_at": "2022-09-04T14:42:42.306231Z",
"structure_string": "Ba1 Sr3 Cu8 B8 O24\n1.0\n7.059878 0.000000 0.000000\n0.000000 9.089608 0.000000\n0.000000 0.000000 9.103718\nBa Sr Cu B O\n1 3 8 8 24\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.219641 0.382765 0.384257 Cu\n0.724047 0.886489 0.884749 Cu\n0.219641 0.617235 0.615743 Cu\n0.724047 0.113511 0.115251 Cu\n0.780359 0.617235 0.384257 Cu\n0.275953 0.113511 0.884749 Cu\n0.275953 0.886489 0.115251 Cu\n0.780359 0.382765 0.615743 Cu\n0.761280 0.704681 0.701409 B\n0.254400 0.202317 0.204694 B\n0.761280 0.295319 0.298591 B\n0.254400 0.797683 0.795306 B\n0.745600 0.797683 0.204694 B\n0.238720 0.295319 0.701409 B\n0.745600 0.202317 0.795306 B\n0.238720 0.704681 0.298591 B\n0.742747 0.853555 0.669200 O\n0.234059 0.350941 0.172203 O\n0.742747 0.146445 0.330800 O\n0.234059 0.649059 0.827797 O\n0.257253 0.146445 0.669200 O\n0.765941 0.649059 0.172203 O\n0.257253 0.853555 0.330800 O\n0.765941 0.350941 0.827797 O\n0.756945 0.831295 0.353618 O\n0.246685 0.325998 0.850685 O\n0.756945 0.168705 0.646382 O\n0.246685 0.674002 0.149315 O\n0.243055 0.168705 0.353618 O\n0.753315 0.674002 0.850685 O\n0.243055 0.831295 0.646382 O\n0.753315 0.325998 0.149315 O\n0.787258 0.597454 0.596371 O\n0.289483 0.098917 0.098813 O\n0.787258 0.402546 0.403629 O\n0.289483 0.901083 0.901187 O\n0.710517 0.901083 0.098813 O\n0.212742 0.402546 0.596371 O\n0.710517 0.098917 0.901187 O\n0.212742 0.597454 0.403629 O\n",
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"formula_full": "Ba1 Sr3 Cu8 B8 O24",
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{
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"created_at": "2022-09-04T14:42:42.358142Z",
"structure_string": "Bi3 B6 O12 F3\n1.0\n3.397295 -5.884287 0.000000\n3.397295 5.884287 0.000000\n0.000000 0.000000 6.525220\nBi B O F\n3 6 12 3\ndirect\n0.234485 0.293455 0.784887 Bi\n0.058970 0.765515 0.118221 Bi\n0.706545 0.941030 0.451554 Bi\n0.763885 0.310953 0.783918 B\n0.684716 0.955764 0.999820 B\n0.547068 0.236115 0.117251 B\n0.271048 0.315284 0.333154 B\n0.689047 0.452932 0.450585 B\n0.044236 0.728952 0.666487 B\n0.314774 0.178022 0.185182 O\n0.978964 0.535680 0.809798 O\n0.702205 0.276339 0.567506 O\n0.723661 0.425866 0.234173 O\n0.464320 0.443284 0.476465 O\n0.821978 0.136752 0.851849 O\n0.108854 0.922783 0.802322 O\n0.556716 0.021036 0.143132 O\n0.813928 0.891146 0.135655 O\n0.863248 0.685226 0.518515 O\n0.574134 0.297795 0.900839 O\n0.077217 0.186072 0.468989 O\n0.235768 0.474824 0.209300 F\n0.525176 0.760945 0.875967 F\n0.239055 0.764232 0.542633 F\n",
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{
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