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{
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{
"id": "jvasp-119256",
"created_at": "2022-09-04T14:38:50.167625Z",
"updated_at": "2022-09-04T14:38:50.167650Z",
"structure_string": "Li6 Mn2 Co6 O16\n1.0\n5.648495 0.022163 -0.040810\n-2.854672 4.719462 -1.668482\n0.071602 -0.025429 9.778982\nLi Mn Co O\n6 2 6 16\ndirect\n0.750014 0.499998 0.249990 Li\n0.250017 0.499992 0.750011 Li\n0.999899 0.500015 -0.000074 Li\n0.500096 0.499984 0.500061 Li\n0.000081 0.499999 0.499965 Li\n0.499900 0.500003 0.000056 Li\n0.999981 0.000017 0.000004 Mn\n0.500020 -0.000018 0.499994 Mn\n0.749995 -0.000006 0.249997 Co\n0.249997 -0.000005 0.249999 Co\n0.000009 -0.000012 0.499998 Co\n0.250006 0.000005 0.750002 Co\n0.750001 0.000004 0.750000 Co\n0.499993 0.000015 0.000002 Co\n0.856409 0.215994 0.119177 O\n0.356436 0.215968 0.619170 O\n0.143571 0.784040 0.880830 O\n0.643590 0.783999 0.380820 O\n0.640470 0.784037 0.880829 O\n0.140493 0.784013 0.380824 O\n0.394916 0.789812 0.128219 O\n0.888943 0.777864 0.127882 O\n0.605066 0.210200 0.871776 O\n0.105076 0.210178 0.371775 O\n0.611047 0.222121 0.372111 O\n0.111043 0.222150 0.872113 O\n0.388962 0.777862 0.627888 O\n0.859533 0.215969 0.619172 O\n0.894936 0.789807 0.628228 O\n0.359505 0.215981 0.119177 O\n",
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"formula_full": "Li6 Mn2 Co6 O16",
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{
"id": "jvasp-18916",
"created_at": "2022-09-04T14:36:18.459360Z",
"updated_at": "2022-09-04T14:36:18.459374Z",
"structure_string": "Ti1 C1\n1.0\n2.656819 0.000000 1.533915\n0.885607 2.504873 1.533915\n-0.000000 -0.000000 3.067830\nTi C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500001 0.499999 0.499998 C\n",
"nsites": 2,
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"elements": [
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"density": 4.870070380241876,
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"volume": 20.416390792121685,
"volume_molar": 6.147518958066234,
"formula_full": "Ti1 C1",
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"spacegroup": 225
},
{
"id": "jvasp-15612",
"created_at": "2022-09-04T14:36:11.945612Z",
"updated_at": "2022-09-04T14:36:11.945636Z",
"structure_string": "Nd1 Co2 P2\n1.0\n3.599897 0.000000 -1.341782\n-0.500120 3.564988 -1.341782\n0.139091 0.159966 5.873182\nNd Co P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750001 0.500000 Co\n0.750001 0.250001 0.500000 Co\n0.640771 0.640771 0.281540 P\n0.359230 0.359231 0.718461 P\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Co-Nd-P",
"density": 6.995735046796369,
"density_atomic": 0.0650031358261709,
"volume": 76.91936606521298,
"volume_molar": 9.264384992293598,
"formula_full": "Nd1 Co2 P2",
"formula_reduced": "Nd(CoP)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.82140886,
"spacegroup": 139
},
{
"id": "jvasp-99791",
"created_at": "2022-09-04T14:36:36.114137Z",
"updated_at": "2022-09-04T14:36:36.114160Z",
"structure_string": "Ho1 Tm1 Ru2\n1.0\n4.112695 -0.000000 2.374466\n1.370899 3.877486 2.374466\n0.000000 -0.000000 4.748931\nHo Tm Ru\n1 1 2\ndirect\n0.500001 0.500001 0.500000 Ho\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Ru\n0.750001 0.750001 0.750000 Ru\n",
"nsites": 4,
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"elements": [
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],
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"density": 11.752897713956456,
"density_atomic": 0.052818661361527845,
"volume": 75.73080984808009,
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"formula_full": "Ho1 Tm1 Ru2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-85934",
"created_at": "2022-09-04T14:36:21.892093Z",
"updated_at": "2022-09-04T14:36:21.892114Z",
"structure_string": "Li2 U2 As2 O12\n1.0\n5.021007 -0.003429 -0.651124\n-1.397828 5.203560 0.009631\n0.015470 0.078432 10.107198\nLi U As O\n2 2 2 12\ndirect\n0.953809 0.561533 0.226626 Li\n0.046191 0.438467 0.773374 Li\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.411857 0.015847 0.741312 As\n0.588143 0.984153 0.258688 As\n0.183374 0.824821 0.836995 O\n0.538202 0.172897 0.382077 O\n0.273730 0.858074 0.164093 O\n0.461798 0.827103 0.617923 O\n0.280486 0.256338 0.669688 O\n0.726270 0.141925 0.835908 O\n0.719514 0.743662 0.330312 O\n0.823721 0.502572 0.606806 O\n0.235932 0.310587 0.972481 O\n0.176279 0.497427 0.393194 O\n0.816626 0.175178 0.163005 O\n0.764068 0.689412 0.027520 O\n",
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"elements": [
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"density_atomic": 0.0681447908318863,
"volume": 264.1434478008177,
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"formula_full": "Li2 U2 As2 O12",
"formula_reduced": "LiUAsO6",
"formula_anonymous": "ABCD6",
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"spacegroup": 2
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{
"id": "jvasp-86533",
"created_at": "2022-09-04T14:35:44.762213Z",
"updated_at": "2022-09-04T14:35:44.762231Z",
"structure_string": "Li2 U2 As2 O12\n1.0\n5.020961 -0.003536 -0.650928\n-1.397884 5.203256 0.009957\n0.015942 0.079260 10.107872\nLi U As O\n2 2 2 12\ndirect\n0.953890 0.561654 0.226651 Li\n0.046110 0.438346 0.773349 Li\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.411773 0.015746 0.741320 As\n0.588227 0.984254 0.258680 As\n0.183179 0.824705 0.836973 O\n0.538129 0.172990 0.382014 O\n0.273879 0.858178 0.164054 O\n0.461871 0.827010 0.617986 O\n0.280425 0.256218 0.669647 O\n0.726121 0.141822 0.835946 O\n0.719575 0.743782 0.330353 O\n0.823682 0.502406 0.606781 O\n0.235916 0.310555 0.972330 O\n0.176318 0.497594 0.393219 O\n0.816821 0.175294 0.163027 O\n0.764084 0.689445 0.027670 O\n",
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"elements": [
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"volume": 264.1438373934129,
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"formula_full": "Li2 U2 As2 O12",
"formula_reduced": "LiUAsO6",
"formula_anonymous": "ABCD6",
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"spacegroup": 2
},
{
"id": "jvasp-42261",
"created_at": "2022-09-04T14:35:51.782145Z",
"updated_at": "2022-09-04T14:35:51.782175Z",
"structure_string": "Ti1 V1 O4\n1.0\n5.441062 0.252088 0.000000\n2.607941 4.781982 -0.000000\n-4.024502 -2.517034 2.671447\nTi V O\n1 1 4\ndirect\n0.750000 0.250001 0.500001 Ti\n0.000000 0.000000 0.000000 V\n0.537238 0.037239 0.500001 O\n0.205735 0.205735 0.000000 O\n0.962762 0.462763 0.500001 O\n0.794264 0.794265 0.000000 O\n",
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"volume": 67.75225014906859,
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"formula_full": "Ti1 V1 O4",
"formula_reduced": "TiVO4",
"formula_anonymous": "ABC4",
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"spacegroup": 119
},
{
"id": "jvasp-66866",
"created_at": "2022-09-04T14:36:20.877858Z",
"updated_at": "2022-09-04T14:36:20.877888Z",
"structure_string": "Be1 V1 Co1\n1.0\n1.258373 -2.179565 -0.000000\n1.258373 2.179565 0.000000\n0.000000 -0.000000 5.922032\nBe V Co\n1 1 1\ndirect\n0.000000 0.000000 0.981390 Be\n0.666666 0.333331 0.337197 V\n0.333331 0.666666 0.681412 Co\n",
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"spacegroup": 156
},
{
"id": "jvasp-55357",
"created_at": "2022-09-04T14:37:03.056356Z",
"updated_at": "2022-09-04T14:37:03.056388Z",
"structure_string": "Tm4 V4 O14\n1.0\n6.100012 -0.000000 3.521844\n2.033337 5.751146 3.521844\n-0.000000 -0.000000 7.043686\nTm V O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.000000 -0.000000 Tm\n0.000000 0.500000 -0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 -0.000001 V\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.168879 0.168879 0.581121 O\n0.168879 0.581121 0.168879 O\n0.581121 0.168879 0.581121 O\n0.875000 0.875001 0.874999 O\n0.418879 0.418879 0.831121 O\n0.831121 0.418879 0.418879 O\n0.418879 0.831121 0.418879 O\n0.831121 0.418879 0.831120 O\n0.418879 0.831121 0.831120 O\n0.581121 0.581121 0.168879 O\n0.831121 0.831121 0.418878 O\n0.125000 0.125000 0.125000 O\n0.581121 0.168879 0.168879 O\n0.168879 0.581121 0.581120 O\n",
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"formula_full": "Tm4 V4 O14",
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{
"id": "jvasp-42957",
"created_at": "2022-09-04T14:38:12.869807Z",
"updated_at": "2022-09-04T14:38:12.869823Z",
"structure_string": "V2 Rh2 O8\n1.0\n0.000000 4.620126 2.910061\n0.000000 4.620126 -2.910061\n-4.620126 -0.000000 -2.910061\nV Rh O\n2 2 8\ndirect\n0.264232 0.235769 0.500000 V\n0.014232 0.985769 0.000000 V\n0.745226 0.754776 0.500000 Rh\n0.495225 0.504776 0.000000 Rh\n0.575230 0.234258 0.809489 O\n0.026771 0.770469 0.797239 O\n0.015743 0.293746 0.690513 O\n0.479532 0.817709 0.702762 O\n0.015743 0.674771 0.309488 O\n0.479531 0.223230 0.297239 O\n0.956255 0.234258 0.190512 O\n0.432292 0.770470 0.202762 O\n",
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"formula_full": "V2 Rh2 O8",
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"spacegroup": 109
},
{
"id": "jvasp-14398",
"created_at": "2022-09-04T14:37:26.967180Z",
"updated_at": "2022-09-04T14:37:26.967200Z",
"structure_string": "Sr1 Mn2 P2\n1.0\n1.922656 -3.330138 0.000000\n1.922656 3.330138 -0.000000\n0.000000 -0.000000 7.114373\nSr Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666668 0.333334 0.611896 Mn\n0.333334 0.666668 0.388103 Mn\n0.666668 0.333334 0.293041 P\n0.333334 0.666668 0.706959 P\n",
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},
{
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"created_at": "2022-09-04T14:35:42.736782Z",
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"structure_string": "Sr1 Mn2 P2\n1.0\n1.922656 -3.330138 0.000000\n1.922656 3.330138 -0.000000\n0.000000 -0.000000 7.114373\nSr Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666668 0.333334 0.611896 Mn\n0.333334 0.666668 0.388103 Mn\n0.666668 0.333334 0.293041 P\n0.333334 0.666668 0.706959 P\n",
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"formula_full": "Sr1 Mn2 P2",
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}
]
}