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{
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"results": [
{
"id": "mp-758226",
"created_at": "2022-09-04T14:45:29.196350Z",
"structure_string": "Cr1 Fe3 Co2 P6 O24\n1.0\n7.218878 -4.322472 0.000000\n7.218878 4.322472 0.000000\n4.630698 0.000000 7.025141\nCr Fe Co P O\n1 3 2 6 24\ndirect\n0.858397 0.858397 0.858397 Cr\n0.354695 0.354695 0.354695 Fe\n0.144987 0.144987 0.144987 Fe\n0.644658 0.644658 0.644658 Fe\n0.001815 0.001815 0.001815 Co\n0.499784 0.499784 0.499784 Co\n0.749841 0.045450 0.456245 P\n0.045450 0.456245 0.749841 P\n0.456245 0.749841 0.045450 P\n0.546976 0.248743 0.951834 P\n0.951834 0.546976 0.248743 P\n0.248743 0.951834 0.546976 P\n0.891330 0.496621 0.677023 O\n0.496621 0.677023 0.891330 O\n0.677023 0.891330 0.496621 O\n0.905556 0.060420 0.254126 O\n0.820657 0.002883 0.612930 O\n0.594912 0.247797 0.441113 O\n0.060420 0.254126 0.905556 O\n0.247797 0.441113 0.594912 O\n0.391879 0.176135 0.994646 O\n0.441113 0.594912 0.247797 O\n0.748805 0.091660 0.936924 O\n0.994646 0.391879 0.176135 O\n0.002883 0.612930 0.820657 O\n0.254126 0.905556 0.060420 O\n0.562376 0.403995 0.750375 O\n0.612930 0.820657 0.002883 O\n0.750375 0.562376 0.403995 O\n0.936924 0.748805 0.091660 O\n0.403995 0.750375 0.562376 O\n0.176135 0.994646 0.391879 O\n0.091660 0.936924 0.748805 O\n0.318866 0.107927 0.507609 O\n0.507609 0.318866 0.107927 O\n0.107927 0.507609 0.318866 O\n",
"nsites": 36,
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"formula_full": "Cr1 Fe3 Co2 P6 O24",
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"updated_at": "2021-11-28T01:36:59.939000Z",
"spacegroup": 146
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{
"id": "mp-1073745",
"created_at": "2022-09-04T14:45:29.194882Z",
"structure_string": "Mg6 Si6\n1.0\n4.309887 0.000000 0.000000\n0.000000 5.438700 0.000000\n0.000000 0.123683 9.504367\nMg Si\n6 6\ndirect\n0.250000 0.657593 0.568269 Mg\n0.250000 0.894058 0.879406 Mg\n0.750000 0.105942 0.120594 Mg\n0.250000 0.589515 0.236831 Mg\n0.750000 0.410485 0.763169 Mg\n0.750000 0.342407 0.431731 Mg\n0.750000 0.838627 0.402929 Si\n0.250000 0.389120 0.958389 Si\n0.250000 0.161373 0.597071 Si\n0.750000 0.925835 0.663622 Si\n0.250000 0.074165 0.336378 Si\n0.750000 0.610880 0.041611 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.3429806723451483,
"density_atomic": 0.0538638089413079,
"volume": 222.78409633220826,
"volume_molar": 11.180309893349651,
"formula_full": "Mg6 Si6",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
"energy": -40.61680665,
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"updated_at": "2021-11-28T01:37:01.449000Z",
"spacegroup": 11
},
{
"id": "mp-1210221",
"created_at": "2022-09-04T14:45:35.823362Z",
"structure_string": "Na4 W4 O15\n1.0\n5.297312 0.000000 0.000000\n-0.383970 7.730390 0.000000\n-0.980105 -3.519371 8.139212\nNa W O\n4 4 15\ndirect\n0.730535 0.225938 0.125462 Na\n0.269465 0.774062 0.874538 Na\n0.326078 0.514945 0.311276 Na\n0.673922 0.485055 0.688724 Na\n0.349783 0.035118 0.344290 W\n0.650217 0.964882 0.655710 W\n0.184872 0.233391 0.814677 W\n0.815128 0.766609 0.185323 W\n0.336416 0.085158 0.575543 O\n0.663584 0.914842 0.424457 O\n0.012375 0.061449 0.275100 O\n0.987625 0.938551 0.724900 O\n0.000000 0.000000 0.000000 O\n0.132455 0.309563 0.026042 O\n0.867545 0.690437 0.973958 O\n0.487783 0.266417 0.374948 O\n0.512217 0.733583 0.625052 O\n0.676014 0.554042 0.190017 O\n0.323986 0.445958 0.809983 O\n0.493516 0.098455 0.850079 O\n0.506484 0.901545 0.149921 O\n0.143961 0.767119 0.293551 O\n0.856039 0.232881 0.706449 O\n",
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"density": 5.317412955431618,
"density_atomic": 0.06900626442739204,
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"formula_full": "Na4 W4 O15",
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"energy": -178.07372262,
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"updated_at": "2021-11-28T01:37:05.948000Z",
"spacegroup": 2
},
{
"id": "mp-1227433",
"created_at": "2022-09-04T14:45:29.431379Z",
"structure_string": "Ba1 Sr1 Y1 Cu4 O8\n1.0\n1.947042 -13.624754 0.000000\n1.947042 13.624754 0.000000\n0.000000 0.000000 3.840315\nBa Sr Y Cu O\n1 1 1 4 8\ndirect\n0.636465 0.363535 0.500000 Ba\n0.365322 0.634678 0.500000 Sr\n0.499145 0.500855 0.500000 Y\n0.213285 0.786715 0.000000 Cu\n0.788939 0.211061 0.000000 Cu\n0.061618 0.938382 0.000000 Cu\n0.936607 0.063393 0.000000 Cu\n0.145170 0.854830 0.000000 O\n0.856758 0.143242 0.000000 O\n0.551703 0.448297 0.000000 O\n0.444966 0.555034 0.000000 O\n0.051464 0.948536 0.500000 O\n0.945797 0.054203 0.500000 O\n0.719436 0.280564 0.000000 O\n0.283325 0.716675 0.000000 O\n",
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],
"chemical_system": "Ba-Cu-O-Sr-Y",
"density": 5.67253914508775,
"density_atomic": 0.07361908667165631,
"volume": 203.75150899250517,
"volume_molar": 8.180135114768479,
"formula_full": "Ba1 Sr1 Y1 Cu4 O8",
"formula_reduced": "BaSrY(CuO2)4",
"formula_anonymous": "ABCD4E8",
"energy": -96.97731815,
"energy_per_atom": -6.465154543333333,
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"updated_at": "2021-11-28T01:36:52.848000Z",
"spacegroup": 38
},
{
"id": "mp-1103513",
"created_at": "2022-09-04T14:45:29.391774Z",
"structure_string": "Li3 Mg8 Si4\n1.0\n6.575961 0.000000 0.000000\n0.000000 6.575961 0.000000\n0.000000 0.000000 6.575961\nLi Mg Si\n3 8 4\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.254064 0.254064 0.254064 Mg\n0.745936 0.745936 0.254064 Mg\n0.745936 0.254064 0.745936 Mg\n0.254064 0.745936 0.745936 Mg\n0.254064 0.254064 0.745936 Mg\n0.745936 0.745936 0.745936 Mg\n0.745936 0.254064 0.254064 Mg\n0.254064 0.745936 0.254064 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Li-Mg-Si",
"density": 1.9130306680258498,
"density_atomic": 0.052748920033407996,
"volume": 284.3660114842143,
"volume_molar": 11.416614323451435,
"formula_full": "Li3 Mg8 Si4",
"formula_reduced": "Li3(Mg2Si)4",
"formula_anonymous": "A3B4C8",
"energy": -40.89698897,
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"spacegroup": 221
},
{
"id": "mp-683887",
"created_at": "2022-09-04T14:45:35.793492Z",
"structure_string": "Ba10 Na4 Ru6 O28\n1.0\n2.990355 -5.149042 0.000000\n2.990355 5.149042 0.000000\n0.000000 0.000000 24.519980\nBa Na Ru O\n10 4 6 28\ndirect\n0.005572 0.994428 0.151095 Ba\n0.670189 0.329811 0.935720 Ba\n0.329811 0.670189 0.435720 Ba\n0.994428 0.005572 0.651095 Ba\n0.994098 0.005902 0.328926 Ba\n0.661340 0.338660 0.544485 Ba\n0.663849 0.336151 0.242770 Ba\n0.336151 0.663849 0.742770 Ba\n0.338660 0.661340 0.044485 Ba\n0.005902 0.994098 0.828926 Ba\n0.338376 0.661624 0.895654 Na\n0.655605 0.344395 0.094411 Na\n0.661624 0.338376 0.395654 Na\n0.344395 0.655605 0.594411 Na\n0.006627 0.993373 0.991587 Ru\n0.332115 0.667885 0.186103 Ru\n0.327017 0.672983 0.299063 Ru\n0.667885 0.332115 0.686103 Ru\n0.672983 0.327017 0.799063 Ru\n0.993372 0.006628 0.491587 Ru\n0.886903 0.672663 0.460913 O\n0.629169 0.823203 0.243933 O\n0.480270 0.984721 0.339706 O\n0.024289 0.502126 0.143832 O\n0.278312 0.165842 0.044102 O\n0.493118 0.506882 0.150584 O\n0.370831 0.176797 0.743933 O\n0.176813 0.823187 0.241223 O\n0.506882 0.493118 0.650584 O\n0.145749 0.854251 0.945429 O\n0.672663 0.886903 0.960913 O\n0.165842 0.278312 0.544102 O\n0.497874 0.975711 0.143832 O\n0.834158 0.721688 0.044102 O\n0.984721 0.480270 0.839706 O\n0.327337 0.113097 0.460913 O\n0.975711 0.497874 0.643832 O\n0.721688 0.834158 0.544102 O\n0.015279 0.519730 0.339706 O\n0.502126 0.024289 0.643832 O\n0.518645 0.481355 0.841489 O\n0.113097 0.327337 0.960913 O\n0.854251 0.145749 0.445429 O\n0.176797 0.370831 0.243933 O\n0.823203 0.629169 0.743933 O\n0.481355 0.518645 0.341489 O\n0.823187 0.176813 0.741223 O\n0.519730 0.015279 0.839706 O\n",
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"spacegroup": 36
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{
"id": "mp-1176476",
"created_at": "2022-09-04T14:45:29.210442Z",
"structure_string": "Mn6 O8 F4\n1.0\n4.607121 0.000000 0.000000\n0.000000 5.527504 0.000000\n0.000000 0.439484 7.679309\nMn O F\n6 8 4\ndirect\n0.469603 0.667430 0.840195 Mn\n0.530397 0.332570 0.159805 Mn\n0.500000 0.000000 0.500000 Mn\n0.969603 0.832570 0.159805 Mn\n0.000000 0.500000 0.500000 Mn\n0.030397 0.167430 0.840195 Mn\n0.809184 0.797160 0.392132 O\n0.809603 0.129312 0.059762 O\n0.690397 0.629312 0.059762 O\n0.690816 0.297160 0.392132 O\n0.309184 0.702840 0.607868 O\n0.309603 0.370688 0.940238 O\n0.190816 0.202840 0.607868 O\n0.190397 0.870688 0.940238 O\n0.793105 0.461743 0.746279 F\n0.706895 0.961743 0.746279 F\n0.293105 0.038257 0.253721 F\n0.206895 0.538257 0.253721 F\n",
"nsites": 18,
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"elements": [
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"formula_full": "Mn6 O8 F4",
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"formula_anonymous": "A2B3C4",
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"updated_at": "2021-11-28T01:37:07.657000Z",
"spacegroup": 14
},
{
"id": "mp-865561",
"created_at": "2022-09-04T14:45:35.804790Z",
"structure_string": "Y2 Ag1 Ru1\n1.0\n0.000000 3.522736 3.522736\n3.522736 0.000000 3.522736\n3.522736 3.522736 0.000000\nY Ag Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ru\n",
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"formula_full": "Y2 Ag1 Ru1",
"formula_reduced": "Y2AgRu",
"formula_anonymous": "ABC2",
"energy": -26.42252322,
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"updated_at": "2021-11-28T01:37:03.048000Z",
"spacegroup": 225
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{
"id": "mp-1023281",
"created_at": "2022-09-04T14:45:29.188957Z",
"structure_string": "Mg12 Al2 Sb2\n1.0\n5.248701 0.000000 0.000000\n0.000000 6.200329 0.000000\n0.000000 0.000000 10.942981\nMg Al Sb\n12 2 2\ndirect\n0.000000 0.248432 0.083291 Mg\n0.000000 0.751568 0.083291 Mg\n0.000000 0.000000 0.332425 Mg\n0.500000 0.746612 0.413501 Mg\n0.500000 0.253388 0.413501 Mg\n0.500000 0.000000 0.167786 Mg\n0.000000 0.748432 0.583291 Mg\n0.000000 0.251568 0.583291 Mg\n0.000000 0.500000 0.832425 Mg\n0.500000 0.246612 0.913501 Mg\n0.500000 0.753388 0.913501 Mg\n0.500000 0.500000 0.667786 Mg\n0.000000 0.500000 0.341186 Al\n0.000000 0.000000 0.841186 Al\n0.500000 0.500000 0.165019 Sb\n0.500000 0.000000 0.665019 Sb\n",
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],
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"density": 2.747056952262658,
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"volume": 356.1247955568417,
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"formula_full": "Mg12 Al2 Sb2",
"formula_reduced": "Mg6AlSb",
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"energy": -35.76446428,
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"spacegroup": 38
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{
"id": "mp-849294",
"created_at": "2022-09-04T14:45:35.833085Z",
"structure_string": "Mn8 O8 F8\n1.0\n4.590949 0.000000 0.000000\n0.021297 5.711308 0.000000\n0.111325 0.026813 10.360447\nMn O F\n8 8 8\ndirect\n0.029722 0.166612 0.616445 Mn\n0.002593 0.847783 0.364151 Mn\n0.003213 0.149954 0.113274 Mn\n0.038383 0.862356 0.864384 Mn\n0.500890 0.345128 0.884015 Mn\n0.507355 0.344994 0.387382 Mn\n0.511529 0.647666 0.138893 Mn\n0.494726 0.638502 0.632047 Mn\n0.220480 0.112162 0.452503 O\n0.225782 0.114914 0.952416 O\n0.216335 0.882166 0.201204 O\n0.235967 0.893054 0.702142 O\n0.285588 0.404155 0.727692 O\n0.719636 0.376977 0.045624 O\n0.718305 0.614550 0.298206 O\n0.726814 0.383345 0.545386 O\n0.255337 0.376051 0.229066 F\n0.239465 0.609592 0.467779 F\n0.269934 0.619735 0.979096 F\n0.759007 0.620892 0.803753 F\n0.751423 0.114101 0.271222 F\n0.764539 0.875932 0.016401 F\n0.772731 0.128986 0.774706 F\n0.750243 0.870391 0.532217 F\n",
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"density": 4.398001531095752,
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"volume": 271.65427454810197,
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"formula_full": "Mn8 O8 F8",
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{
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{
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}