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{
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{
"id": "jvasp-103322",
"created_at": "2022-09-04T14:36:58.097870Z",
"updated_at": "2022-09-04T14:36:58.097885Z",
"structure_string": "Ti6 Te2\n1.0\n5.806617 0.000000 0.000000\n-2.903309 5.028677 -0.000000\n0.000000 -0.000000 4.853667\nTi Te\n6 2\ndirect\n0.159763 0.319524 0.250000 Ti\n0.680476 0.840238 0.250000 Ti\n0.159763 0.840238 0.250000 Ti\n0.840238 0.680476 0.750000 Ti\n0.319524 0.159763 0.750000 Ti\n0.840238 0.159763 0.750000 Ti\n0.333333 0.666667 0.750000 Te\n0.666667 0.333333 0.250000 Te\n",
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{
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"updated_at": "2022-09-04T14:36:54.870245Z",
"structure_string": "Li4 Nb4 Cr4 O16\n1.0\n6.133253 0.000079 0.000156\n-0.000072 6.133254 0.000076\n-0.000089 -0.000371 8.278648\nLi Nb Cr O\n4 4 4 16\ndirect\n0.760800 -0.000000 -0.000002 Li\n0.239196 -0.000001 0.500000 Li\n0.000000 0.239198 0.250002 Li\n0.000002 0.760803 0.750002 Li\n0.754892 0.245103 0.625000 Nb\n0.245112 0.245115 0.875001 Nb\n0.754892 0.754893 0.375000 Nb\n0.245106 0.754890 0.125001 Nb\n0.499999 0.751215 0.750000 Cr\n0.248784 0.500002 0.500000 Cr\n0.751215 0.499998 0.000001 Cr\n0.500002 0.248785 0.250001 Cr\n0.018304 0.739743 0.495073 O\n-0.018308 0.739740 0.004929 O\n0.512848 0.735087 0.994727 O\n0.487147 0.735087 0.505272 O\n0.264913 0.512849 0.744729 O\n0.735088 0.512849 0.755274 O\n0.264912 0.487157 0.255271 O\n0.260260 0.018311 0.245072 O\n0.487155 0.264910 0.494731 O\n0.512851 0.264914 0.005273 O\n0.018309 0.260260 0.504927 O\n-0.018306 0.260254 -0.004927 O\n0.739741 -0.018307 0.745073 O\n0.739743 0.018303 0.254927 O\n0.735085 0.487145 0.244728 O\n0.260255 -0.018306 0.754927 O\n",
"nsites": 28,
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"density_atomic": 0.08991181880999717,
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"volume_molar": 6.697829984649811,
"formula_full": "Li4 Nb4 Cr4 O16",
"formula_reduced": "LiNbCrO4",
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"spacegroup": 95
},
{
"id": "jvasp-67526",
"created_at": "2022-09-04T14:36:22.191955Z",
"updated_at": "2022-09-04T14:36:22.191980Z",
"structure_string": "Y1 Be2 Nb1\n1.0\n3.314404 0.000000 -0.000000\n-0.000000 3.314404 -0.000000\n0.000000 -0.000000 5.938163\nY Be Nb\n1 2 1\ndirect\n0.499999 0.499999 0.500000 Y\n0.000000 0.000000 0.815599 Be\n0.000000 0.000000 0.184401 Be\n0.499999 0.499999 0.000000 Nb\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Be-Nb-Y",
"density": 5.086992683724258,
"density_atomic": 0.06131927167866824,
"volume": 65.23234687067428,
"volume_molar": 9.820959374008652,
"formula_full": "Y1 Be2 Nb1",
"formula_reduced": "YBe2Nb",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.0323042624999994,
"spacegroup": 123
},
{
"id": "jvasp-74357",
"created_at": "2022-09-04T14:36:21.754038Z",
"updated_at": "2022-09-04T14:36:21.754056Z",
"structure_string": "Be2 Nb1 Si1\n1.0\n-1.738703 1.738703 4.098634\n1.738703 -1.738703 4.098634\n1.738703 1.738703 -4.098634\nBe Nb Si\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.749999 0.499999 Be\n0.500000 0.500000 0.000000 Nb\n0.749999 0.250000 0.499999 Si\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.657627059018804,
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"volume": 49.56212705072785,
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"formula_full": "Be2 Nb1 Si1",
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"formula_anonymous": "ABC2",
"energy_above_hull": 3.03225005,
"spacegroup": 119
},
{
"id": "jvasp-58384",
"created_at": "2022-09-04T14:37:30.198633Z",
"updated_at": "2022-09-04T14:37:30.198665Z",
"structure_string": "Ti6 O10\n1.0\n3.788459 -0.000000 -0.000000\n-1.894229 4.938359 0.000000\n-0.000000 0.000000 10.026984\nTi O\n6 10\ndirect\n0.301490 0.602980 0.250000 Ti\n0.698510 0.397021 0.750000 Ti\n0.630749 0.261498 0.057939 Ti\n0.369251 0.738502 0.942061 Ti\n0.369251 0.738502 0.557938 Ti\n0.630749 0.261498 0.442061 Ti\n0.266936 0.533870 0.750000 O\n0.733064 0.466130 0.250000 O\n0.551134 0.102267 0.876883 O\n0.448866 0.897734 0.123117 O\n0.448866 0.897734 0.376883 O\n0.551134 0.102267 0.623117 O\n0.182757 0.365515 0.432011 O\n0.817243 0.634485 0.567989 O\n0.817243 0.634485 0.932010 O\n0.182757 0.365515 0.067989 O\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.08529123655681688,
"volume": 187.59254345364752,
"volume_molar": 7.060679388776762,
"formula_full": "Ti6 O10",
"formula_reduced": "Ti3O5",
"formula_anonymous": "A3B5",
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"spacegroup": 63
},
{
"id": "jvasp-119539",
"created_at": "2022-09-04T14:38:50.240498Z",
"updated_at": "2022-09-04T14:38:50.240507Z",
"structure_string": "Li4 Mn2 P2 C2 O14\n1.0\n4.905683 -0.204918 -0.494624\n-0.307074 6.064731 -0.620597\n-0.285295 -0.712353 8.577930\nLi Mn P C O\n4 2 2 2 14\ndirect\n0.580798 0.972943 0.220265 Li\n0.718370 0.520034 0.233866 Li\n0.278645 0.535768 0.811806 Li\n0.645024 0.125833 0.888785 Li\n0.168996 0.230592 0.341076 Mn\n0.855155 0.785763 0.663734 Mn\n0.281333 0.751293 0.423497 P\n0.735881 0.263288 0.576602 P\n0.220402 0.251752 0.040874 C\n0.822679 0.741158 0.967404 C\n0.642667 0.769131 0.838328 O\n0.927928 0.479545 0.655057 O\n0.783189 0.093882 0.689591 O\n0.195969 0.842139 0.586922 O\n0.435625 0.310607 0.556765 O\n0.585109 0.706473 0.437012 O\n0.714969 0.729963 0.093126 O\n0.092541 0.533622 0.340459 O\n0.241515 0.924280 0.311269 O\n0.403273 0.256622 0.175144 O\n0.321764 0.275590 0.916221 O\n-0.033784 0.222286 0.054963 O\n0.819836 0.166343 0.410662 O\n0.071768 0.734906 0.950348 O\n",
"nsites": 24,
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],
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"density": 2.9553159124807213,
"density_atomic": 0.09542790352674782,
"volume": 251.49876622064696,
"volume_molar": 6.310670713112788,
"formula_full": "Li4 Mn2 P2 C2 O14",
"formula_reduced": "Li2MnPCO7",
"formula_anonymous": "ABCD2E7",
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"spacegroup": 1
},
{
"id": "jvasp-51127",
"created_at": "2022-09-04T14:36:31.985984Z",
"updated_at": "2022-09-04T14:36:31.986004Z",
"structure_string": "Hf1 Mn1 Tl1\n1.0\n-0.000001 3.217986 3.217986\n3.217987 -0.000002 3.217987\n3.217988 3.217987 -0.000003\nHf Mn Tl\n1 1 1\ndirect\n0.250001 0.250000 0.250000 Hf\n0.000000 0.000001 0.000000 Mn\n0.500001 0.500001 0.500000 Tl\n",
"nsites": 3,
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"elements": [
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"Mn",
"Tl"
],
"chemical_system": "Hf-Mn-Tl",
"density": 10.908195671605249,
"density_atomic": 0.04501301111422606,
"volume": 66.64739651357984,
"volume_molar": 13.3786667697437,
"formula_full": "Hf1 Mn1 Tl1",
"formula_reduced": "HfMnTl",
"formula_anonymous": "ABC",
"energy_above_hull": 3.0320142804597703,
"spacegroup": 216
},
{
"id": "jvasp-71040",
"created_at": "2022-09-04T14:36:10.648255Z",
"updated_at": "2022-09-04T14:36:10.648281Z",
"structure_string": "Y1 Hf1 Be2\n1.0\n4.632571 0.000000 0.000000\n0.000000 4.632571 0.000000\n0.000000 0.000000 3.199878\nY Hf Be\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Hf\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.000000 Be\n",
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"volume": 68.67166681701467,
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"formula_full": "Y1 Hf1 Be2",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-120598",
"created_at": "2022-09-04T14:38:52.959753Z",
"updated_at": "2022-09-04T14:38:52.959778Z",
"structure_string": "Li4 Mn1 Fe3 P4 O16\n1.0\n6.020321 -0.000000 0.000000\n0.000000 4.711420 0.009286\n-0.000000 -0.002033 10.338697\nLi Mn Fe P O\n4 1 3 4 16\ndirect\n0.249682 0.002174 0.002387 Li\n0.750317 0.002174 0.002387 Li\n0.249031 0.498288 0.498309 Li\n0.750969 0.498288 0.498309 Li\n0.500000 0.977703 0.718533 Mn\n-0.000000 0.473121 0.782223 Fe\n-0.000000 0.024887 0.280655 Fe\n0.500000 0.527662 0.219206 Fe\n-0.000000 0.581664 0.094076 P\n0.500000 0.081563 0.403985 P\n-0.000000 0.912855 0.592431 P\n0.500000 0.423313 0.909566 P\n0.205038 0.716061 0.165653 O\n0.794962 0.716061 0.165653 O\n0.705378 0.215518 0.332580 O\n0.294622 0.215518 0.332580 O\n0.500000 0.756090 0.404210 O\n-0.000000 0.789156 0.452822 O\n0.500000 0.211229 0.542115 O\n0.500000 0.748424 0.908816 O\n0.204199 0.775025 0.662811 O\n0.795801 0.775025 0.662811 O\n0.705004 0.290592 0.837460 O\n0.294996 0.290592 0.837460 O\n-0.000000 0.256090 0.094812 O\n-0.000000 0.711002 0.955565 O\n-0.000000 0.238430 0.595149 O\n0.500000 0.291504 0.047450 O\n",
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"volume": 293.2496113410577,
"volume_molar": 6.307108704682649,
"formula_full": "Li4 Mn1 Fe3 P4 O16",
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{
"id": "jvasp-48083",
"created_at": "2022-09-04T14:38:27.033895Z",
"updated_at": "2022-09-04T14:38:27.033915Z",
"structure_string": "Li2 Sb2 W2 O12\n1.0\n3.725093 2.098589 -5.905679\n-0.007796 4.275552 5.905679\n3.565837 -2.079540 5.893570\nLi Sb W O\n2 2 2 12\ndirect\n0.125000 0.375000 0.375000 Li\n0.624999 0.875000 0.375000 Li\n0.124999 0.875000 0.375000 Sb\n0.125000 0.875000 0.875000 Sb\n0.125000 0.375000 0.875000 W\n0.625000 0.875000 0.875000 W\n0.447079 0.941570 0.945498 O\n0.428076 0.571924 0.928093 O\n0.191570 0.197079 0.804502 O\n0.802915 0.808464 0.189994 O\n0.447084 0.941535 0.560005 O\n0.039509 0.960490 0.539515 O\n0.058464 0.552916 0.560005 O\n0.802920 0.808430 0.804501 O\n0.210490 0.789510 0.210485 O\n0.191536 0.197084 0.189995 O\n0.058430 0.552921 0.945499 O\n0.821924 0.178076 0.821907 O\n",
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{
"id": "jvasp-17872",
"created_at": "2022-09-04T14:38:15.266481Z",
"updated_at": "2022-09-04T14:38:15.266507Z",
"structure_string": "Ho2 Co2 C2\n1.0\n3.608638 0.000000 0.000000\n-0.000000 3.608638 0.000000\n0.000000 0.000000 6.841024\nHo Co C\n2 2 2\ndirect\n0.000000 0.000000 0.750000 Ho\n0.000000 0.000000 0.250000 Ho\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n",
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},
{
"id": "jvasp-16320",
"created_at": "2022-09-04T14:37:43.215344Z",
"updated_at": "2022-09-04T14:37:43.215366Z",
"structure_string": "V3 Si6\n1.0\n2.299707 -3.983210 0.000000\n2.299707 3.983210 0.000000\n-0.000000 0.000000 6.400496\nV Si\n3 6\ndirect\n0.500001 0.500001 0.333333 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.666667 V\n0.326439 0.163220 0.666667 Si\n0.163220 0.326439 0.000000 Si\n0.163220 0.836781 0.333333 Si\n0.673563 0.836781 0.666667 Si\n0.836781 0.673563 0.000000 Si\n0.836781 0.163220 0.333333 Si\n",
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],
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"volume": 117.25985070340813,
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"formula_full": "V3 Si6",
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"spacegroup": 180
}
]
}