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{
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{
"id": "jvasp-16242",
"created_at": "2022-09-04T14:37:52.012453Z",
"updated_at": "2022-09-04T14:37:52.012475Z",
"structure_string": "Yb2 Si2 Au2\n1.0\n4.087813 -0.000000 1.740409\n1.873794 5.153271 1.269759\n0.018143 0.045893 5.628247\nYb Si Au\n2 2 2\ndirect\n0.293259 0.206740 0.206741 Yb\n0.364552 0.635446 0.635448 Yb\n0.660193 0.657581 0.022030 Si\n0.660193 0.022029 0.657582 Si\n0.991798 0.781099 0.235304 Au\n0.991798 0.235302 0.781100 Au\n",
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{
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"structure_string": "Th2 Fe1 Si3\n1.0\n4.009157 0.001059 -6.491460\n-0.340214 3.895929 -6.551212\n0.036856 -0.001059 7.629615\nTh Fe Si\n2 1 3\ndirect\n0.750879 0.250877 0.500002 Th\n0.006310 0.006310 0.000000 Th\n0.161732 0.661731 0.500002 Fe\n0.589721 0.589721 0.000001 Si\n0.323349 0.823347 0.500002 Si\n0.418016 0.418015 0.000001 Si\n",
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{
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"created_at": "2022-09-04T14:37:56.581661Z",
"updated_at": "2022-09-04T14:37:56.581679Z",
"structure_string": "Dy1 U1 Te4\n1.0\n5.676613 0.004437 -5.610912\n-0.482300 4.018910 -6.879102\n0.023802 -0.004437 7.981586\nDy U Te\n1 1 4\ndirect\n0.138235 0.138235 0.000000 Dy\n0.863756 0.863757 0.000001 U\n0.704765 0.204765 0.500000 Te\n0.296607 0.796607 0.500000 Te\n0.749573 0.498318 0.251256 Te\n0.247062 0.498317 0.748745 Te\n",
"nsites": 6,
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"density": 8.290303968435177,
"density_atomic": 0.032884263685311985,
"volume": 182.4580917309682,
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"formula_anonymous": "ABC4",
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"spacegroup": 44
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{
"id": "jvasp-37013",
"created_at": "2022-09-04T14:37:59.180972Z",
"updated_at": "2022-09-04T14:37:59.180991Z",
"structure_string": "K1 O3\n1.0\n3.762459 0.000000 1.688364\n1.738291 4.219250 1.162714\n0.147983 -0.033271 4.706658\nK O\n1 3\ndirect\n0.504922 0.495077 0.495077 K\n0.916743 0.884327 0.282185 O\n0.037189 0.962810 0.962809 O\n0.916743 0.282186 0.884327 O\n",
"nsites": 4,
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"elements": [
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"chemical_system": "K-O",
"density": 1.9620896600053905,
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"volume": 73.71077059431093,
"volume_molar": 11.097415901175232,
"formula_full": "K1 O3",
"formula_reduced": "KO3",
"formula_anonymous": "AB3",
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"spacegroup": 44
},
{
"id": "jvasp-39481",
"created_at": "2022-09-04T14:38:01.524501Z",
"updated_at": "2022-09-04T14:38:01.524523Z",
"structure_string": "Re3 Ru1\n1.0\n-4.428193 1.382999 2.410969\n4.428193 -1.382999 2.410969\n4.428193 1.382999 -2.410969\nRe Ru\n3 1\ndirect\n0.670816 0.170818 0.499999 Re\n0.998911 0.250020 0.251108 Re\n0.998911 0.747802 0.748891 Re\n0.664763 0.664763 -0.000000 Ru\n",
"nsites": 4,
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"elements": [
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"formula_full": "Re3 Ru1",
"formula_reduced": "Re3Ru",
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"spacegroup": 44
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{
"id": "jvasp-35235",
"created_at": "2022-09-04T14:38:01.937698Z",
"updated_at": "2022-09-04T14:38:01.937707Z",
"structure_string": "Nb1 In1 Ru1\n1.0\n4.565264 0.875047 -0.155643\n-1.732989 2.813258 0.069683\n-0.414137 -2.296380 4.024025\nNb In Ru\n1 1 1\ndirect\n0.786684 -0.000035 0.213297 Nb\n0.197889 -0.000043 0.802024 In\n0.515339 0.499905 0.484451 Ru\n",
"nsites": 3,
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"elements": [
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"density": 8.888533533401867,
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"formula_full": "Nb1 In1 Ru1",
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{
"id": "jvasp-36845",
"created_at": "2022-09-04T14:38:02.537822Z",
"updated_at": "2022-09-04T14:38:02.537853Z",
"structure_string": "Cu2 O4 F2\n1.0\n3.010944 0.000000 0.739303\n0.444243 4.392502 -1.809265\n-3.004740 0.075357 5.736387\nCu O F\n2 4 2\ndirect\n0.852428 0.446528 0.704860 Cu\n0.147569 0.741668 0.295139 Cu\n0.055434 0.308718 0.110867 O\n0.944565 0.197851 0.889133 O\n0.442463 0.711810 0.884927 O\n0.557534 0.826883 0.115072 O\n0.745083 0.673297 0.490170 F\n0.254914 0.183127 0.509830 F\n",
"nsites": 8,
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"elements": [
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"density": 4.420259792979948,
"density_atomic": 0.09295855514644039,
"volume": 86.05985739986343,
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"formula_full": "Cu2 O4 F2",
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"formula_anonymous": "ABC2",
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{
"id": "jvasp-108111",
"created_at": "2022-09-04T14:38:03.580321Z",
"updated_at": "2022-09-04T14:38:03.580348Z",
"structure_string": "La2 Al1 Ge3\n1.0\n4.287967 -0.013098 -6.831405\n-0.359335 4.143166 -6.910860\n0.029219 0.013098 8.065600\nLa Al Ge\n2 1 3\ndirect\n0.621488 0.621489 -0.000000 La\n0.878486 0.378485 0.500000 La\n0.291848 0.791849 0.500000 Al\n0.040952 0.040952 -0.000000 Ge\n0.209683 0.209683 -0.000000 Ge\n0.457543 0.957544 0.500000 Ge\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.04152148943144429,
"volume": 144.50348680064906,
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"formula_full": "La2 Al1 Ge3",
"formula_reduced": "La2AlGe3",
"formula_anonymous": "AB2C3",
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"spacegroup": 44
},
{
"id": "jvasp-109907",
"created_at": "2022-09-04T14:38:04.609529Z",
"updated_at": "2022-09-04T14:38:04.609550Z",
"structure_string": "Li1 N1 O2\n1.0\n3.852807 0.024667 -0.674601\n-1.089624 2.690744 -2.621533\n0.008305 -0.024667 3.911411\nLi N O\n1 1 2\ndirect\n0.583555 -0.000000 0.583554 Li\n0.133916 -0.000000 0.133916 N\n0.203847 0.209093 0.994751 O\n0.785660 0.790905 0.994752 O\n",
"nsites": 4,
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"elements": [
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"N",
"O"
],
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"density_atomic": 0.0990058145396221,
"volume": 40.401667504075746,
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"formula_full": "Li1 N1 O2",
"formula_reduced": "LiNO2",
"formula_anonymous": "ABC2",
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"spacegroup": 44
},
{
"id": "jvasp-46898",
"created_at": "2022-09-04T14:38:07.500301Z",
"updated_at": "2022-09-04T14:38:07.500314Z",
"structure_string": "Li2 V1 O1 F5\n1.0\n-3.175791 -4.331928 -0.148119\n3.175791 -4.331928 -0.148119\n-3.175791 0.104215 4.333206\nLi V O F\n2 1 1 5\ndirect\n0.506844 0.244439 0.751285 Li\n0.506845 0.741871 0.248716 Li\n0.008095 -0.008095 -0.000000 V\n0.266247 0.733754 -0.000000 O\n0.280616 0.019723 0.699661 F\n0.679937 0.019723 0.300340 F\n0.956769 0.337805 0.294573 F\n0.956769 0.748658 0.705427 F\n0.678006 0.321995 -0.000000 F\n",
"nsites": 9,
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"elements": [
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"O",
"F"
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"density": 2.4506970274875854,
"density_atomic": 0.0755487561605389,
"volume": 119.12836765803613,
"volume_molar": 7.971197761619168,
"formula_full": "Li2 V1 O1 F5",
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"formula_anonymous": "ABC2D5",
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"spacegroup": 44
},
{
"id": "jvasp-46460",
"created_at": "2022-09-04T14:38:07.785011Z",
"updated_at": "2022-09-04T14:38:07.785026Z",
"structure_string": "Li1 Mn3 Ni2 O8\n1.0\n-0.000000 4.036041 4.036041\n4.143601 -0.015547 4.051588\n4.143601 4.051588 -0.015547\nLi Mn Ni O\n1 3 2 8\ndirect\n0.881791 0.868209 0.868209 Li\n0.116990 0.133010 0.133010 Mn\n0.990957 0.504095 0.504095 Mn\n0.500853 0.504095 0.504095 Mn\n0.499863 0.500985 -0.000710 Ni\n0.499863 -0.000710 0.500985 Ni\n0.245059 0.261712 0.261712 O\n0.731516 0.261712 0.261712 O\n0.246996 0.742415 0.263594 O\n0.246996 0.263594 0.742415 O\n0.748486 0.724754 0.278275 O\n0.748486 0.278275 0.724754 O\n0.754483 0.728928 0.728928 O\n0.287661 0.728928 0.728928 O\n",
"nsites": 14,
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"density_atomic": 0.1029143542414185,
"volume": 136.0354452320473,
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"formula_full": "Li1 Mn3 Ni2 O8",
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"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-46469",
"created_at": "2022-09-04T14:38:12.260202Z",
"updated_at": "2022-09-04T14:38:12.260227Z",
"structure_string": "Li1 Mn2 Fe3 O8\n1.0\n0.000000 4.070555 4.070555\n4.054221 -0.002530 4.073084\n4.054221 4.073084 -0.002530\nLi Mn Fe O\n1 2 3 8\ndirect\n0.125346 0.124654 0.124654 Li\n0.497635 0.498911 0.005821 Mn\n0.497635 0.005821 0.498911 Mn\n0.008036 0.497677 0.497677 Fe\n0.496612 0.497677 0.497677 Fe\n0.873435 0.876565 0.876565 Fe\n0.715408 0.259748 0.259748 O\n0.265096 0.259748 0.259748 O\n0.262348 0.715485 0.259819 O\n0.262348 0.259819 0.715485 O\n0.738028 0.737242 0.286702 O\n0.738028 0.286702 0.737242 O\n0.737941 0.739975 0.739975 O\n0.282107 0.739975 0.739975 O\n",
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"formula_full": "Li1 Mn2 Fe3 O8",
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}