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{
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{
"id": "mp-779763",
"created_at": "2022-09-04T14:39:32.285232Z",
"structure_string": "Tb8 Ti8 O28\n1.0\n5.380842 0.000000 0.000000\n0.000000 7.549961 0.000000\n0.000000 1.926946 13.107711\nTb Ti O\n8 8 28\ndirect\n0.224716 0.352490 0.115623 Tb\n0.763695 0.284002 0.368049 Tb\n0.145418 0.856365 0.063526 Tb\n0.724716 0.647510 0.884377 Tb\n0.743033 0.764284 0.425253 Tb\n0.263695 0.715998 0.631951 Tb\n0.243033 0.235716 0.574747 Tb\n0.645418 0.143635 0.936474 Tb\n0.209203 0.411365 0.829236 Ti\n0.744384 0.470014 0.628403 Ti\n0.743139 0.969541 0.623257 Ti\n0.244384 0.529986 0.371597 Ti\n0.709203 0.588635 0.170764 Ti\n0.220514 0.931334 0.821426 Ti\n0.243139 0.030459 0.376743 Ti\n0.720514 0.068666 0.178574 Ti\n0.976315 0.057302 0.475562 O\n0.057093 0.126939 0.267917 O\n0.559716 0.513243 0.737728 O\n0.080389 0.423084 0.678858 O\n0.415704 0.411972 0.947268 O\n0.630484 0.326147 0.195028 O\n0.910824 0.366411 0.884634 O\n0.356928 0.272666 0.409142 O\n0.481397 0.545066 0.529213 O\n0.059716 0.486757 0.262272 O\n0.981397 0.454934 0.470787 O\n0.915704 0.588028 0.052732 O\n0.438084 0.861942 0.931079 O\n0.130484 0.673853 0.804972 O\n0.856928 0.727334 0.590858 O\n0.828513 0.826663 0.184526 O\n0.168085 0.778392 0.383341 O\n0.943439 0.926705 0.907381 O\n0.410824 0.633589 0.115366 O\n0.077877 0.990465 0.680251 O\n0.580389 0.576916 0.321142 O\n0.476315 0.942698 0.524438 O\n0.557093 0.873061 0.732083 O\n0.668085 0.221608 0.616659 O\n0.938084 0.138058 0.068921 O\n0.328513 0.173337 0.815474 O\n0.443439 0.073295 0.092619 O\n0.577877 0.009535 0.319749 O\n",
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"formula_full": "Tb8 Ti8 O28",
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"spacegroup": 4
},
{
"id": "mp-3535",
"created_at": "2022-09-04T14:39:32.285933Z",
"structure_string": "Rb1 Ce1 S2\n1.0\n7.781689 -2.125835 0.000000\n7.781689 2.125835 0.000000\n7.200944 0.000000 3.635968\nRb Ce S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Ce\n0.768095 0.768095 0.768095 S\n0.231905 0.231905 0.231905 S\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ce-Rb-S",
"density": 3.999123434065681,
"density_atomic": 0.03325113853034378,
"volume": 120.29663274085321,
"volume_molar": 18.111081382986068,
"formula_full": "Rb1 Ce1 S2",
"formula_reduced": "RbCeS2",
"formula_anonymous": "ABC2",
"energy": -23.30394618,
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"updated_at": "2021-11-28T01:34:33.857000Z",
"spacegroup": 166
},
{
"id": "mp-1185764",
"created_at": "2022-09-04T14:39:32.288165Z",
"structure_string": "Mg2 Ge2 O5\n1.0\n3.881675 0.000000 0.000000\n0.000000 3.881675 0.000000\n0.000000 0.000000 6.290245\nMg Ge O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.204907 Ge\n0.500000 0.500000 0.795093 Ge\n0.500000 0.000000 0.222242 O\n0.500000 0.000000 0.777758 O\n0.000000 0.500000 0.222242 O\n0.000000 0.500000 0.777758 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 9,
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"elements": [
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"O"
],
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"density": 4.798600713741212,
"density_atomic": 0.09495910380286496,
"volume": 94.77764258057863,
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"formula_full": "Mg2 Ge2 O5",
"formula_reduced": "Mg2Ge2O5",
"formula_anonymous": "A2B2C5",
"energy": -54.35815747,
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"updated_at": "2021-11-28T01:34:43.092000Z",
"spacegroup": 123
},
{
"id": "mp-1191392",
"created_at": "2022-09-04T14:39:32.295474Z",
"structure_string": "Mg2 Cr2 O18\n1.0\n-0.075697 -0.341154 5.417217\n-5.866052 -0.166200 1.880006\n2.117767 -10.279305 -0.813058\nMg Cr O\n2 2 18\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.381714 0.999867 0.276630 Cr\n0.618286 0.000133 0.723370 Cr\n0.258669 0.919550 0.134982 O\n0.741331 0.080450 0.865018 O\n0.202120 0.267105 0.345141 O\n0.797880 0.732895 0.654859 O\n0.395344 0.816694 0.377331 O\n0.604656 0.183306 0.622669 O\n0.685545 0.995959 0.250095 O\n0.314455 0.004041 0.749905 O\n0.823704 0.786975 0.067255 O\n0.176296 0.213025 0.932745 O\n0.695722 0.360246 0.133448 O\n0.304278 0.639754 0.866552 O\n0.636138 0.483977 0.433545 O\n0.363862 0.516023 0.566455 O\n0.027929 0.834776 0.451531 O\n0.972071 0.165224 0.548469 O\n0.459399 0.418319 0.120260 O\n0.540601 0.581681 0.879740 O\n",
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],
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"volume": 327.35489653462474,
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"formula_full": "Mg2 Cr2 O18",
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{
"id": "mp-1205055",
"created_at": "2022-09-04T14:39:32.298807Z",
"structure_string": "Te2 C8 S8 N16 Cl4 O16\n1.0\n6.436469 0.000000 0.000000\n2.662657 12.818361 0.000000\n2.166390 4.771635 16.417870\nTe C S N Cl O\n2 8 8 16 4 16\ndirect\n0.167736 0.810302 0.260739 Te\n0.832264 0.189698 0.739261 Te\n0.060731 0.980494 0.385503 C\n0.939269 0.019506 0.614497 C\n0.744475 0.584287 0.356921 C\n0.255525 0.415713 0.643079 C\n0.564976 0.693677 0.098129 C\n0.435024 0.306323 0.901871 C\n0.840316 0.062057 0.099047 C\n0.159684 0.937943 0.900953 C\n0.360248 0.957716 0.270694 S\n0.639752 0.042284 0.729306 S\n0.380249 0.522054 0.378626 S\n0.619751 0.477946 0.621374 S\n0.169693 0.709742 0.161943 S\n0.830307 0.290258 0.838057 S\n0.205654 0.106706 0.096320 S\n0.794346 0.893294 0.903680 S\n0.886726 0.981731 0.417433 N\n0.113274 0.018269 0.582567 N\n0.256561 0.978221 0.353922 N\n0.743439 0.021779 0.646078 N\n0.914920 0.594949 0.325177 N\n0.085080 0.405051 0.674823 N\n0.556320 0.577148 0.395681 N\n0.443680 0.422852 0.604319 N\n0.745371 0.704188 0.087080 N\n0.254629 0.295812 0.912920 N\n0.368744 0.681156 0.104905 N\n0.631256 0.318844 0.895095 N\n0.955994 0.134926 0.096854 N\n0.044006 0.865074 0.903146 N\n0.723389 0.002195 0.101992 N\n0.276611 0.997805 0.898008 N\n0.568844 0.767615 0.554127 Cl\n0.431156 0.232385 0.445873 Cl\n0.088477 0.379128 0.159377 Cl\n0.911523 0.620872 0.840623 Cl\n0.758255 0.712501 0.514121 O\n0.241745 0.287499 0.485879 O\n0.571463 0.531248 0.686125 O\n0.428537 0.468752 0.313875 O\n0.611611 0.859031 0.578531 O\n0.388389 0.140969 0.421469 O\n0.379440 0.794455 0.506452 O\n0.620560 0.205545 0.493548 O\n0.866222 0.377150 0.191642 O\n0.133778 0.622850 0.808358 O\n0.121693 0.482450 0.100146 O\n0.878307 0.517550 0.899854 O\n0.292054 0.201023 0.096818 O\n0.707946 0.798977 0.903182 O\n0.242359 0.338194 0.222363 O\n0.757641 0.661806 0.777637 O\n",
"nsites": 54,
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"elements": [
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"S",
"N",
"Cl",
"O"
],
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"density": 1.5074976573522931,
"density_atomic": 0.03986545884107837,
"volume": 1354.5560886497822,
"volume_molar": 15.106161913266716,
"formula_full": "Te2 C8 S8 N16 Cl4 O16",
"formula_reduced": "TeC4S4N8(ClO4)2",
"formula_anonymous": "AB2C4D4E8F8",
"energy": -329.10938768999995,
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"updated_at": "2021-11-28T01:34:31.796000Z",
"spacegroup": 2
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{
"id": "mp-18401",
"created_at": "2022-09-04T14:39:32.299626Z",
"structure_string": "Na1 Al6 Fe3 Si6 B3 O30 F1\n1.0\n5.229289 -8.011433 0.000000\n5.229289 8.011433 0.000000\n-7.044476 0.000000 6.473320\nNa Al Fe Si B O F\n1 6 3 6 3 30 1\ndirect\n0.781643 0.781643 0.781643 Na\n0.436270 0.095486 0.654254 Al\n0.654254 0.436270 0.095486 Al\n0.436270 0.654254 0.095486 Al\n0.654254 0.095486 0.436270 Al\n0.095486 0.654254 0.436270 Al\n0.095486 0.436270 0.654254 Al\n0.450933 0.245218 0.450933 Fe\n0.245218 0.450933 0.450933 Fe\n0.450933 0.450933 0.245218 Fe\n0.193995 0.003435 0.810731 Si\n0.810731 0.193995 0.003435 Si\n0.003435 0.193995 0.810731 Si\n0.193995 0.810731 0.003435 Si\n0.810731 0.003435 0.193995 Si\n0.003435 0.810731 0.193995 Si\n0.435091 0.435091 0.767659 B\n0.435091 0.767659 0.435091 B\n0.767659 0.435091 0.435091 B\n0.349175 0.829102 0.498822 O\n0.829102 0.498822 0.349175 O\n0.498822 0.349175 0.829102 O\n0.498822 0.829102 0.349175 O\n0.829102 0.349175 0.498822 O\n0.349175 0.498822 0.829102 O\n0.638748 0.211506 0.924735 O\n0.211506 0.924735 0.638748 O\n0.924735 0.638748 0.211506 O\n0.924735 0.211506 0.638748 O\n0.211506 0.638748 0.924735 O\n0.638748 0.924735 0.211506 O\n0.030976 0.414785 0.229923 O\n0.414785 0.229923 0.030976 O\n0.229923 0.030976 0.414785 O\n0.229923 0.414785 0.030976 O\n0.414785 0.030976 0.229923 O\n0.454326 0.454326 0.637620 O\n0.637620 0.454326 0.454326 O\n0.454326 0.637620 0.454326 O\n0.208111 0.608054 0.608054 O\n0.608054 0.208111 0.608054 O\n0.608054 0.608054 0.208111 O\n0.833565 0.833565 0.113294 O\n0.113294 0.833565 0.833565 O\n0.833565 0.113294 0.833565 O\n0.738535 0.012371 0.012371 O\n0.012371 0.738535 0.012371 O\n0.012371 0.012371 0.738535 O\n0.030976 0.229923 0.414785 O\n0.230282 0.230282 0.230282 F\n",
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"formula_full": "Na1 Al6 Fe3 Si6 B3 O30 F1",
"formula_reduced": "NaAl6Fe3Si6B3O30F",
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"energy": -402.31558381,
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},
{
"id": "mp-1391681",
"created_at": "2022-09-04T14:39:32.303519Z",
"structure_string": "Al2 Co4 O8\n1.0\n4.946701 3.638734 0.000000\n-4.946701 3.638734 0.000000\n0.000000 3.635110 3.656341\nAl Co O\n2 4 8\ndirect\n0.122354 0.877646 0.250000 Al\n0.877646 0.122354 0.750000 Al\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.898959 0.720502 0.744332 O\n0.279498 0.101041 0.755668 O\n0.101041 0.279498 0.255668 O\n0.720502 0.898959 0.244332 O\n0.142526 0.462915 0.638378 O\n0.537085 0.857474 0.861622 O\n0.462915 0.142526 0.138378 O\n0.857474 0.537085 0.361622 O\n",
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"volume": 131.62629511535408,
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"formula_full": "Al2 Co4 O8",
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{
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