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{
"id": "mp-1208637",
"created_at": "2022-09-04T14:47:33.554439Z",
"structure_string": "Sr1 La2 Mn3 O9\n1.0\n-2.766763 -4.797630 0.003220\n-2.774413 4.802047 0.001984\n0.006383 0.000875 -6.787810\nSr La Mn O\n1 2 3 9\ndirect\n0.999999 0.999998 0.999998 Sr\n0.666689 0.333351 0.332888 La\n0.333310 0.666647 0.667114 La\n0.666608 0.333287 0.835107 Mn\n0.333390 0.666715 0.164893 Mn\n0.000002 0.000000 0.500007 Mn\n0.830359 0.660747 0.659092 O\n0.169661 0.339291 0.340885 O\n0.830475 0.169478 0.658892 O\n0.169518 0.830548 0.341123 O\n0.338672 0.169327 0.658634 O\n0.661370 0.830698 0.341384 O\n0.500010 0.499976 0.999982 O\n0.999960 0.499975 0.999977 O\n0.499977 0.999960 0.000023 O\n",
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"spacegroup": 164
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{
"id": "mp-1235090",
"created_at": "2022-09-04T14:47:26.170510Z",
"structure_string": "Li1 Cu4 H8 C2 O10\n1.0\n5.549251 -0.046970 -1.817425\n-0.058281 6.222947 -0.018279\n-0.294193 -0.016573 7.273285\nLi Cu H C O\n1 4 8 2 10\ndirect\n0.580825 0.537090 0.767205 Li\n0.983847 0.034643 0.008934 Cu\n0.027337 0.549340 0.008514 Cu\n0.488821 0.795032 0.017263 Cu\n0.487636 0.279043 0.023393 Cu\n0.396080 0.827744 0.555372 H\n0.584753 0.262341 0.398669 H\n0.875798 0.807606 0.719606 H\n0.142506 0.307439 0.283445 H\n0.829247 0.545594 0.248141 H\n0.162706 0.048092 0.754171 H\n0.799918 0.041045 0.274503 H\n0.192140 0.549853 0.726889 H\n0.264911 0.731249 0.432057 C\n0.728925 0.212862 0.537756 C\n0.263092 0.773096 0.262010 O\n0.718152 0.290066 0.695886 O\n0.829035 0.776738 0.833813 O\n0.157223 0.288526 0.154346 O\n0.133400 0.588987 0.476406 O\n0.886388 0.081855 0.521783 O\n0.721245 0.537808 0.108839 O\n0.251753 0.035023 0.897148 O\n0.727444 0.035916 0.126983 O\n0.287650 0.539636 0.870574 O\n",
"nsites": 25,
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"elements": [
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"H",
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],
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"volume": 247.81528596318813,
"volume_molar": 5.9695141381998855,
"formula_full": "Li1 Cu4 H8 C2 O10",
"formula_reduced": "LiCu4H8(CO5)2",
"formula_anonymous": "AB2C4D8E10",
"energy": -141.2909477,
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"updated_at": "2021-11-28T01:38:08.447000Z",
"spacegroup": 1
},
{
"id": "mp-1194167",
"created_at": "2022-09-04T14:47:33.850083Z",
"structure_string": "Cs6 Fe4 F18\n1.0\n-3.218685 -5.575099 0.000007\n-3.218720 5.575119 -0.000058\n-0.000123 0.000088 -15.438404\nCs Fe F\n6 4 18\ndirect\n0.333310 0.666670 0.250000 Cs\n0.666642 0.333337 0.750003 Cs\n0.333306 0.666675 0.564815 Cs\n0.333305 0.666675 0.935184 Cs\n0.666636 0.333332 0.064816 Cs\n0.666636 0.333328 0.435185 Cs\n0.999990 0.000001 0.155360 Fe\n0.999997 0.000001 0.344643 Fe\n0.999994 0.999991 0.655356 Fe\n0.000004 0.000001 0.844636 Fe\n0.264645 0.135647 0.250000 F\n0.870988 0.735354 0.250001 F\n0.864356 0.129004 0.250002 F\n0.128992 0.864361 0.750000 F\n0.135645 0.264641 0.749999 F\n0.735350 0.870994 0.749999 F\n0.299509 0.138433 0.597528 F\n0.838909 0.700487 0.597526 F\n0.861573 0.161100 0.597525 F\n0.299510 0.138424 0.902471 F\n0.838899 0.700487 0.902472 F\n0.861570 0.161093 0.902473 F\n0.161077 0.861564 0.097524 F\n0.138423 0.299516 0.097527 F\n0.700459 0.838894 0.097529 F\n0.161086 0.861569 0.402473 F\n0.138427 0.299523 0.402476 F\n0.700462 0.838897 0.402476 F\n",
"nsites": 28,
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"elements": [
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"F"
],
"chemical_system": "Cs-F-Fe",
"density": 4.084223654562881,
"density_atomic": 0.0505349027219716,
"volume": 554.0725022079866,
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"formula_full": "Cs6 Fe4 F18",
"formula_reduced": "Cs3Fe2F9",
"formula_anonymous": "A2B3C9",
"energy": -154.12462408,
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"updated_at": "2021-11-28T01:38:17.926000Z",
"spacegroup": 190
},
{
"id": "mp-1228544",
"created_at": "2022-09-04T14:47:26.167311Z",
"structure_string": "Ba8 Mn4 Te4 Se8\n1.0\n4.671057 0.000000 0.000000\n0.000000 9.356549 0.000000\n0.000000 0.000000 18.249837\nBa Mn Te Se\n8 4 4 8\ndirect\n0.250000 0.271674 0.542917 Ba\n0.250000 0.771674 0.957083 Ba\n0.750000 0.728326 0.457083 Ba\n0.750000 0.228326 0.042917 Ba\n0.250000 0.414725 0.287252 Ba\n0.250000 0.914725 0.212748 Ba\n0.750000 0.585275 0.712748 Ba\n0.750000 0.085275 0.787252 Ba\n0.250000 0.365356 0.863877 Mn\n0.250000 0.865356 0.636123 Mn\n0.750000 0.634644 0.136123 Mn\n0.750000 0.134644 0.363877 Mn\n0.250000 0.996270 0.401626 Te\n0.250000 0.496270 0.098374 Te\n0.750000 0.003730 0.598374 Te\n0.750000 0.503730 0.901626 Te\n0.250000 0.124906 0.926643 Se\n0.250000 0.624906 0.573357 Se\n0.750000 0.875094 0.073357 Se\n0.750000 0.375094 0.426643 Se\n0.250000 0.321480 0.728434 Se\n0.250000 0.821480 0.771566 Se\n0.750000 0.678520 0.271566 Se\n0.750000 0.178520 0.228434 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-Mn-Se-Te",
"density": 5.122399743188202,
"density_atomic": 0.030089944630943666,
"volume": 797.6086461561337,
"volume_molar": 20.013798077271957,
"formula_full": "Ba8 Mn4 Te4 Se8",
"formula_reduced": "Ba2MnTeSe2",
"formula_anonymous": "ABC2D2",
"energy": -132.73845041,
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"updated_at": "2021-11-28T01:38:07.087000Z",
"spacegroup": 62
},
{
"id": "mp-753824",
"created_at": "2022-09-04T14:47:22.601143Z",
"structure_string": "Li8 Cr2 F12\n1.0\n4.960182 0.000000 0.000000\n0.000000 4.969135 0.000000\n0.000000 4.474616 9.338532\nLi Cr F\n8 2 12\ndirect\n0.514613 0.130101 0.358979 Li\n0.985291 0.745839 0.751251 Li\n0.014613 0.869899 0.141021 Li\n0.514709 0.745839 0.251251 Li\n0.485291 0.254161 0.748749 Li\n0.985387 0.130101 0.858979 Li\n0.014709 0.254161 0.248749 Li\n0.485387 0.869899 0.641021 Li\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.722634 0.097225 0.188218 F\n0.698401 0.462707 0.829942 F\n0.706574 0.784355 0.505645 F\n0.206574 0.215645 0.994355 F\n0.222634 0.902775 0.311782 F\n0.198401 0.537293 0.670058 F\n0.801599 0.462707 0.329942 F\n0.777366 0.097225 0.688218 F\n0.793426 0.784355 0.005645 F\n0.293426 0.215645 0.494355 F\n0.301599 0.537293 0.170058 F\n0.277366 0.902775 0.811782 F\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.7955350973519737,
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"volume": 230.17439960627738,
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"formula_full": "Li8 Cr2 F12",
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"formula_anonymous": "AB4C6",
"energy": -124.18198603,
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"updated_at": "2021-11-28T01:38:07.062000Z",
"spacegroup": 14
},
{
"id": "mp-1037756",
"created_at": "2022-09-04T14:47:26.176701Z",
"structure_string": "Y1 Mg30 Ni1 O32\n1.0\n8.594948 0.000000 0.000000\n0.000000 8.594948 0.000000\n0.000000 0.000000 8.559481\nY Mg Ni O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.254314 0.259931 Mg\n0.000000 0.254314 0.740069 Mg\n0.000000 0.745686 0.259931 Mg\n0.000000 0.745686 0.740069 Mg\n0.500000 0.250241 0.252062 Mg\n0.500000 0.250241 0.747938 Mg\n0.500000 0.749759 0.252062 Mg\n0.500000 0.749759 0.747938 Mg\n0.254314 0.000000 0.259931 Mg\n0.254314 0.000000 0.740069 Mg\n0.250241 0.500000 0.252062 Mg\n0.250241 0.500000 0.747938 Mg\n0.745686 0.000000 0.259931 Mg\n0.745686 0.000000 0.740069 Mg\n0.749759 0.500000 0.252062 Mg\n0.749759 0.500000 0.747938 Mg\n0.255930 0.255930 0.000000 Mg\n0.248093 0.248093 0.500000 Mg\n0.255930 0.744070 0.000000 Mg\n0.248093 0.751907 0.500000 Mg\n0.744070 0.255930 0.000000 Mg\n0.751907 0.248093 0.500000 Mg\n0.744070 0.744070 0.000000 Mg\n0.751907 0.751907 0.500000 Mg\n0.000000 0.000000 0.500000 Ni\n0.259259 0.000000 0.000000 O\n0.266977 0.000000 0.500000 O\n0.251837 0.500000 0.000000 O\n0.252570 0.500000 0.500000 O\n0.740741 0.000000 0.000000 O\n0.733023 0.000000 0.500000 O\n0.748163 0.500000 0.000000 O\n0.747430 0.500000 0.500000 O\n0.249257 0.249257 0.249173 O\n0.249257 0.249257 0.750827 O\n0.249257 0.750743 0.249173 O\n0.249257 0.750743 0.750827 O\n0.750743 0.249257 0.249173 O\n0.750743 0.249257 0.750827 O\n0.750743 0.750743 0.249173 O\n0.750743 0.750743 0.750827 O\n0.000000 0.000000 0.255540 O\n0.000000 0.000000 0.744460 O\n0.000000 0.500000 0.248172 O\n0.000000 0.500000 0.751828 O\n0.500000 0.000000 0.248172 O\n0.500000 0.000000 0.751828 O\n0.500000 0.500000 0.249015 O\n0.500000 0.500000 0.750985 O\n0.000000 0.259259 0.000000 O\n0.000000 0.266977 0.500000 O\n0.000000 0.740741 0.000000 O\n0.000000 0.733023 0.500000 O\n0.500000 0.251837 0.000000 O\n0.500000 0.252570 0.500000 O\n0.500000 0.748163 0.000000 O\n0.500000 0.747430 0.500000 O\n",
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"formula_full": "Y1 Mg30 Ni1 O32",
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"updated_at": "2021-11-28T01:38:12.477000Z",
"spacegroup": 123
},
{
"id": "mp-1047657",
"created_at": "2022-09-04T14:47:33.506700Z",
"structure_string": "Mg2 Co4 O8\n1.0\n1.460504 -4.843562 0.000000\n1.460504 4.843562 0.000000\n0.000000 0.000000 9.641796\nMg Co O\n2 4 8\ndirect\n0.612168 0.387832 0.750000 Mg\n0.387832 0.612168 0.250000 Mg\n0.133243 0.866757 0.072121 Co\n0.866757 0.133243 0.927879 Co\n0.133243 0.866757 0.427879 Co\n0.866757 0.133243 0.572121 Co\n0.776036 0.223964 0.386101 O\n0.223964 0.776036 0.613899 O\n0.223964 0.776036 0.886101 O\n0.776036 0.223964 0.113899 O\n0.042118 0.957882 0.250000 O\n0.957882 0.042118 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"volume": 136.41293345647892,
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"formula_full": "Mg2 Co4 O8",
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"spacegroup": 63
},
{
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