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{
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"results": [
{
"id": "mp-1173397",
"created_at": "2022-09-04T14:41:47.984716Z",
"structure_string": "Sc6 Nb2 O14\n1.0\n5.207990 0.000000 0.000000\n0.000000 7.039536 0.000000\n0.000000 3.387423 7.190101\nSc Nb O\n6 2 14\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.000000 Sc\n0.457204 0.591583 0.222049 Sc\n0.542796 0.091583 0.222049 Sc\n0.457204 0.908417 0.777951 Sc\n0.542796 0.408417 0.777951 Sc\n0.017426 0.750000 0.500000 Nb\n0.982574 0.250000 0.500000 Nb\n0.207510 0.750000 0.000000 O\n0.684415 0.844834 0.148933 O\n0.792490 0.250000 0.000000 O\n0.235556 0.034575 0.534170 O\n0.790268 0.387984 0.269635 O\n0.315585 0.344834 0.148933 O\n0.790268 0.112016 0.730365 O\n0.235556 0.465425 0.465830 O\n0.764444 0.534575 0.534170 O\n0.209732 0.887984 0.269635 O\n0.684415 0.655166 0.851067 O\n0.209732 0.612016 0.730365 O\n0.764444 0.965425 0.465830 O\n0.315585 0.155166 0.851067 O\n",
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{
"id": "mp-1185721",
"created_at": "2022-09-04T14:41:47.996753Z",
"structure_string": "Mg16 Al12 Zn1\n1.0\n7.390946 5.245787 0.000000\n-7.390946 5.245787 0.000000\n0.000000 5.176960 7.438943\nMg Al Zn\n16 12 1\ndirect\n0.688917 0.688917 0.708783 Mg\n0.002903 0.002903 0.653454 Mg\n0.997468 0.997468 0.003145 Mg\n0.640888 0.640888 0.336806 Mg\n0.323047 0.595177 0.004634 Mg\n0.402038 0.713663 0.599767 Mg\n0.999534 0.316365 0.399135 Mg\n0.999546 0.347428 0.004170 Mg\n0.293786 0.680320 0.312604 Mg\n0.600635 0.002871 0.681391 Mg\n0.002871 0.600635 0.681391 Mg\n0.680320 0.293786 0.312604 Mg\n0.347428 0.999546 0.004170 Mg\n0.316365 0.999534 0.399135 Mg\n0.713663 0.402038 0.599767 Mg\n0.595177 0.323047 0.004634 Mg\n0.364221 0.364221 0.823059 Al\n0.185176 0.185176 0.186953 Al\n0.640805 0.823554 0.991096 Al\n0.182517 0.366628 0.633962 Al\n0.815877 0.001282 0.364238 Al\n0.819742 0.190122 0.813611 Al\n0.634518 0.004660 0.181303 Al\n0.004660 0.634518 0.181303 Al\n0.190122 0.819742 0.813611 Al\n0.001282 0.815877 0.364238 Al\n0.366628 0.182517 0.633962 Al\n0.823554 0.640805 0.991096 Al\n0.366329 0.366329 0.315979 Zn\n",
"nsites": 29,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Mg-Zn",
"density": 2.2398268355985844,
"density_atomic": 0.050274306614031004,
"volume": 576.835404665858,
"volume_molar": 11.978565524997785,
"formula_full": "Mg16 Al12 Zn1",
"formula_reduced": "Mg16Al12Zn",
"formula_anonymous": "AB12C16",
"energy": -72.58449675,
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"updated_at": "2021-11-28T01:35:26.083000Z",
"spacegroup": 8
},
{
"id": "mp-1212668",
"created_at": "2022-09-04T14:41:48.003544Z",
"structure_string": "Ga1 Ag1 S2 O8\n1.0\n4.033988 2.595495 -0.186629\n4.033988 -2.595495 -0.186629\n-0.011509 0.000000 -7.456691\nGa Ag S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ag\n0.363719 0.363719 0.789910 S\n0.636281 0.636281 0.210090 S\n0.295057 0.295057 0.613403 O\n0.704943 0.704943 0.386597 O\n0.707612 0.238615 0.808497 O\n0.292388 0.761385 0.191503 O\n0.761385 0.292388 0.191503 O\n0.238615 0.707612 0.808497 O\n0.240042 0.240042 0.944115 O\n0.759958 0.759958 0.055885 O\n",
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"S",
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],
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"density": 3.9314781107981136,
"density_atomic": 0.07684565116267607,
"volume": 156.1571776468777,
"volume_molar": 7.836670870615191,
"formula_full": "Ga1 Ag1 S2 O8",
"formula_reduced": "GaAg(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -74.62279668,
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"spacegroup": 12
},
{
"id": "mp-1041436",
"created_at": "2022-09-04T14:41:48.010157Z",
"structure_string": "Ca2 Sn8 O18\n1.0\n8.313062 0.000000 0.000000\n0.000000 8.313062 0.000000\n0.000000 0.000000 5.113894\nCa Sn O\n2 8 18\ndirect\n0.000000 0.500000 0.723353 Ca\n0.500000 0.000000 0.276647 Ca\n0.687224 0.391449 0.268511 Sn\n0.391449 0.312776 0.731489 Sn\n0.891449 0.812776 0.268511 Sn\n0.187224 0.891449 0.731489 Sn\n0.312776 0.608551 0.268511 Sn\n0.108551 0.187224 0.268511 Sn\n0.812776 0.108551 0.731489 Sn\n0.608551 0.687224 0.731489 Sn\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.497234 0.736619 0.082705 O\n0.763381 0.997234 0.082705 O\n0.236619 0.002766 0.082705 O\n0.502766 0.263381 0.082705 O\n0.002766 0.763381 0.917295 O\n0.736619 0.502766 0.917295 O\n0.263381 0.497234 0.917295 O\n0.997234 0.236619 0.917295 O\n0.210927 0.391757 0.429115 O\n0.108243 0.710927 0.429115 O\n0.891757 0.289073 0.429115 O\n0.789073 0.608243 0.429115 O\n0.710927 0.891757 0.570885 O\n0.391757 0.789073 0.570885 O\n0.608243 0.210927 0.570885 O\n0.289073 0.108243 0.570885 O\n",
"nsites": 28,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "Ca-O-Sn",
"density": 6.192031323426831,
"density_atomic": 0.07922901751468796,
"volume": 353.40587171624577,
"volume_molar": 7.600928231734768,
"formula_full": "Ca2 Sn8 O18",
"formula_reduced": "CaSn4O9",
"formula_anonymous": "AB4C9",
"energy": -185.5159944,
"energy_per_atom": -6.625571228571429,
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"updated_at": "2021-11-28T01:35:26.801000Z",
"spacegroup": 85
},
{
"id": "mp-1227285",
"created_at": "2022-09-04T14:41:48.013594Z",
"structure_string": "Bi1 Pd3\n1.0\n0.000000 3.305187 3.305187\n3.305187 0.000000 3.305187\n3.305187 3.305187 0.000000\nBi Pd\n1 3\ndirect\n0.500000 0.500000 0.500000 Bi\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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],
"chemical_system": "Bi-Pd",
"density": 12.146820316642145,
"density_atomic": 0.055391342092369907,
"volume": 72.21345157749835,
"volume_molar": 10.87198925412848,
"formula_full": "Bi1 Pd3",
"formula_reduced": "BiPd3",
"formula_anonymous": "AB3",
"energy": -20.37347038,
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"updated_at": "2021-11-28T01:35:25.222000Z",
"spacegroup": 225
},
{
"id": "mp-1246655",
"created_at": "2022-09-04T14:41:48.038292Z",
"structure_string": "In22 C4 N20\n1.0\n15.565494 0.000000 0.000000\n0.000000 15.565494 0.000000\n0.000000 0.000000 3.543515\nIn C N\n22 4 20\ndirect\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.032256 0.802915 0.500000 In\n0.967744 0.197085 0.500000 In\n0.467744 0.302915 0.000000 In\n0.532256 0.697085 0.000000 In\n0.802915 0.032256 0.500000 In\n0.197085 0.967744 0.500000 In\n0.302915 0.467744 0.000000 In\n0.697085 0.532256 0.000000 In\n0.721276 0.721276 0.500000 In\n0.278724 0.278724 0.500000 In\n0.778724 0.221276 0.000000 In\n0.221276 0.778724 0.000000 In\n0.468259 0.867304 0.500000 In\n0.531741 0.132696 0.500000 In\n0.031741 0.367304 0.000000 In\n0.968259 0.632696 0.000000 In\n0.867304 0.468259 0.500000 In\n0.132696 0.531741 0.500000 In\n0.367304 0.031741 0.000000 In\n0.632696 0.968259 0.000000 In\n0.339098 0.660902 0.500000 C\n0.660902 0.339098 0.500000 C\n0.160902 0.160902 0.000000 C\n0.839098 0.839098 0.000000 C\n0.062917 0.937083 0.500000 N\n0.937083 0.062917 0.500000 N\n0.437083 0.437083 0.000000 N\n0.562917 0.562917 0.000000 N\n0.394449 0.103713 0.500000 N\n0.605551 0.896287 0.500000 N\n0.105551 0.603713 0.000000 N\n0.894449 0.396287 0.000000 N\n0.103713 0.394449 0.500000 N\n0.896287 0.605551 0.500000 N\n0.603713 0.105551 0.000000 N\n0.396287 0.894449 0.000000 N\n0.282398 0.717602 0.500000 N\n0.717602 0.282398 0.500000 N\n0.217602 0.217602 0.000000 N\n0.782398 0.782398 0.000000 N\n0.394186 0.605815 0.500000 N\n0.605815 0.394186 0.500000 N\n0.105815 0.105815 0.000000 N\n0.894185 0.894185 0.000000 N\n",
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"volume": 858.5391266438635,
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"formula_full": "In22 C4 N20",
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"energy": -252.16684413,
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"spacegroup": 136
},
{
"id": "mp-755161",
"created_at": "2022-09-04T14:41:47.979532Z",
"structure_string": "Tb4 W2 O12\n1.0\n5.422587 0.000000 0.000000\n0.000000 5.659001 0.000000\n0.000000 0.776193 8.224628\nTb W O\n4 2 12\ndirect\n0.465179 0.015602 0.365388 Tb\n0.965179 0.984398 0.634612 Tb\n0.022610 0.513172 0.364865 Tb\n0.522610 0.486828 0.635135 Tb\n0.064368 0.260030 0.977718 W\n0.564368 0.739970 0.022282 W\n0.155497 0.210995 0.195948 O\n0.208483 0.999648 0.900684 O\n0.740280 0.249321 0.476300 O\n0.240280 0.750679 0.523700 O\n0.708483 0.000352 0.099316 O\n0.655497 0.789005 0.804052 O\n0.329729 0.706500 0.188509 O\n0.302113 0.486864 0.905441 O\n0.745446 0.749294 0.472984 O\n0.802113 0.513136 0.094559 O\n0.245446 0.250706 0.527016 O\n0.829729 0.293500 0.811491 O\n",
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"density": 7.864849426768963,
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"volume": 252.38443237700798,
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"formula_full": "Tb4 W2 O12",
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},
{
"id": "mp-1299391",
"created_at": "2022-09-04T14:41:48.599490Z",
"structure_string": "Li2 Al2 V2 O8\n1.0\n-0.000628 -3.393505 4.647086\n2.955731 -5.025132 -0.107307\n2.955336 5.025586 0.106766\nLi Al V O\n2 2 2 8\ndirect\n0.131656 0.122093 0.385489 Li\n0.868344 0.877911 0.614519 Li\n0.999994 0.500008 0.000001 Al\n0.499996 0.500005 0.999996 Al\n0.500005 0.000003 0.000009 V\n0.500010 0.499958 0.499952 V\n0.732426 0.296394 0.761321 O\n0.259783 0.278516 0.798131 O\n0.740213 0.721493 0.201882 O\n0.267573 0.703610 0.238684 O\n0.713502 0.259840 0.231897 O\n0.258619 0.259806 0.231908 O\n0.741377 0.740200 0.768102 O\n0.286503 0.740163 0.768108 O\n",
"nsites": 14,
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"elements": [
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"V",
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],
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"density": 3.5265117414848337,
"density_atomic": 0.09986458038657821,
"volume": 140.18984454554018,
"volume_molar": 6.030306978398294,
"formula_full": "Li2 Al2 V2 O8",
"formula_reduced": "LiAlVO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 12
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{
"id": "mp-775993",
"created_at": "2022-09-04T14:41:52.334811Z",
"structure_string": "Ti1 Mn2 Fe3 P6 O24\n1.0\n7.452592 -4.328078 0.000000\n7.452592 4.328078 0.000000\n4.939069 0.000000 7.062506\nTi Mn Fe P O\n1 2 3 6 24\ndirect\n0.145178 0.145178 0.145178 Ti\n0.998904 0.998904 0.998904 Mn\n0.499352 0.499352 0.499352 Mn\n0.854500 0.854500 0.854500 Fe\n0.645306 0.645306 0.645306 Fe\n0.354745 0.354745 0.354745 Fe\n0.750063 0.456229 0.044463 P\n0.456229 0.044463 0.750063 P\n0.044463 0.750063 0.456229 P\n0.956107 0.250548 0.544323 P\n0.544323 0.956107 0.250548 P\n0.250548 0.544323 0.956107 P\n0.887712 0.688628 0.491916 O\n0.688628 0.491916 0.887712 O\n0.940129 0.088039 0.737443 O\n0.491916 0.887712 0.688628 O\n0.006211 0.184720 0.381389 O\n0.761054 0.411873 0.552450 O\n0.737443 0.940129 0.088039 O\n0.552450 0.761054 0.411873 O\n0.812825 0.612598 0.006057 O\n0.411873 0.552450 0.761054 O\n0.913632 0.259869 0.063195 O\n0.612598 0.006057 0.812825 O\n0.381389 0.006211 0.184720 O\n0.088039 0.737443 0.940129 O\n0.588575 0.439135 0.241167 O\n0.184720 0.381389 0.006211 O\n0.439135 0.241167 0.588575 O\n0.259869 0.063195 0.913632 O\n0.241167 0.588575 0.439135 O\n0.006057 0.812825 0.612598 O\n0.504347 0.110546 0.316777 O\n0.063195 0.913632 0.259869 O\n0.316777 0.504347 0.110546 O\n0.110546 0.316777 0.504347 O\n",
"nsites": 36,
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"formula_full": "Ti1 Mn2 Fe3 P6 O24",
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"spacegroup": 146
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{
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{
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"structure_string": "U4 Ga12 Fe1\n1.0\n-4.279869 4.279869 4.279869\n4.279869 -4.279869 4.279869\n4.279869 4.279869 -4.279869\nU Ga Fe\n4 12 1\ndirect\n0.000000 0.500000 0.000000 U\n0.500000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 U\n0.250000 0.500000 0.750000 Ga\n0.284094 0.284094 0.000000 Ga\n0.715906 0.715906 0.000000 Ga\n0.000000 0.715906 0.715906 Ga\n0.500000 0.750000 0.250000 Ga\n0.000000 0.284094 0.284094 Ga\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.250000 0.750000 0.500000 Ga\n0.284094 0.000000 0.284094 Ga\n0.500000 0.250000 0.750000 Ga\n0.715906 0.000000 0.715906 Ga\n0.000000 0.000000 0.000000 Fe\n",
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],
"chemical_system": "Fe-Ga-U",
"density": 9.768064270554556,
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"formula_full": "U4 Ga12 Fe1",
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"spacegroup": 229
},
{
"id": "mp-1212169",
"created_at": "2022-09-04T14:41:47.303791Z",
"structure_string": "K4 Cd2 H4 C16 N12 O16\n1.0\n8.341100 0.040615 -0.822778\n-1.791377 9.122833 -0.838175\n0.071665 0.010658 10.093866\nK Cd H C N O\n4 2 4 16 12 16\ndirect\n0.064626 0.927408 0.190856 K\n0.935374 0.072592 0.809144 K\n0.329121 0.372768 0.599226 K\n0.670879 0.627232 0.400774 K\n0.464031 0.246109 0.031047 Cd\n0.535969 0.753891 0.968953 Cd\n0.067673 0.664217 0.762677 H\n0.932327 0.335783 0.237323 H\n0.678264 0.210926 0.545136 H\n0.321736 0.789074 0.454864 H\n0.569479 0.272936 0.346965 C\n0.430521 0.727064 0.653035 C\n0.113141 0.250738 0.113963 C\n0.886859 0.749262 0.886037 C\n0.173304 0.408696 0.107939 C\n0.826696 0.591304 0.892061 C\n0.597239 0.125050 0.299636 C\n0.402761 0.874950 0.700364 C\n0.114667 0.533723 0.155026 C\n0.885333 0.466277 0.844974 C\n0.022154 0.448978 0.765857 C\n0.977846 0.551022 0.234143 C\n0.658753 0.016315 0.365030 C\n0.341247 0.983685 0.634970 C\n0.724068 0.011353 0.505175 C\n0.275932 0.988647 0.494825 C\n0.351421 0.101197 0.726970 N\n0.648579 0.898803 0.273030 N\n0.304780 0.454305 0.044324 N\n0.695220 0.545695 0.955676 N\n0.212017 0.651805 0.117179 N\n0.787983 0.348195 0.882821 N\n0.325263 0.600851 0.052076 N\n0.674737 0.399149 0.947924 N\n0.414761 0.066189 0.842371 N\n0.585239 0.933811 0.157629 N\n0.553722 0.070087 0.170416 N\n0.446278 0.929913 0.829584 N\n0.988249 0.211385 0.174499 O\n0.011751 0.788615 0.825501 O\n0.225873 0.097036 0.456657 O\n0.774127 0.902964 0.543343 O\n0.103228 0.567332 0.722022 O\n0.896772 0.432668 0.277978 O\n0.605341 0.318573 0.471793 O\n0.394659 0.681427 0.528207 O\n0.187769 0.159205 0.055329 O\n0.812231 0.840795 0.944671 O\n0.059994 0.327969 0.738796 O\n0.940006 0.672031 0.261204 O\n0.726654 0.128613 0.590861 O\n0.273346 0.871387 0.409139 O\n0.509976 0.347130 0.262205 O\n0.490024 0.652870 0.737795 O\n",
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]
}