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{
"id": "jvasp-103111",
"created_at": "2022-09-04T14:36:41.070242Z",
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"structure_string": "Ce1 Mn1 Cr1 Si2\n1.0\n3.761351 -0.000000 1.368039\n-0.497568 3.728296 1.368039\n-0.009936 -0.011350 5.882159\nCe Mn Cr Si\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.249999 0.750001 0.500000 Mn\n0.749999 0.250000 0.500000 Cr\n0.377534 0.377535 0.244931 Si\n0.622464 0.622466 0.755070 Si\n",
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{
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"structure_string": "Er1 B1 Pt1 Rh2\n1.0\n4.220624 -0.000000 0.000000\n0.000000 4.220624 0.000000\n-0.000000 0.000000 4.206128\nEr B Pt Rh\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 -0.000000 Pt\n-0.000000 0.500000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n",
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{
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"structure_string": "Sm2 P2 Os4 C2\n1.0\n5.896377 -0.006300 0.000000\n-4.600788 3.687825 -0.000000\n0.000000 -0.000000 7.123820\nSm P Os C\n2 2 4 2\ndirect\n0.544945 0.455054 0.250000 Sm\n0.455054 0.544945 0.750000 Sm\n0.269803 0.730195 0.250000 P\n0.730196 0.269803 0.750000 P\n0.833408 0.166592 0.052768 Os\n0.166591 0.833406 0.947232 Os\n0.166591 0.833406 0.552768 Os\n0.833408 0.166592 0.447232 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.06464140664599714,
"volume": 154.6996038431543,
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"formula_full": "Sm2 P2 Os4 C2",
"formula_reduced": "SmPOs2C",
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"spacegroup": 63
},
{
"id": "jvasp-102203",
"created_at": "2022-09-04T14:36:33.259828Z",
"updated_at": "2022-09-04T14:36:33.259846Z",
"structure_string": "K1 Zn1 Cu1 Te2\n1.0\n4.113090 -0.004160 -6.916930\n-0.314299 4.101066 -6.916930\n0.003858 0.004160 8.047447\nK Zn Cu Te\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500001 Zn\n0.250000 0.750001 0.500001 Cu\n0.637885 0.637885 0.000001 Te\n0.362115 0.362116 0.000000 Te\n",
"nsites": 5,
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"elements": [
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"volume": 135.97119072499873,
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"formula_full": "K1 Zn1 Cu1 Te2",
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"formula_anonymous": "ABCD2",
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"spacegroup": 119
},
{
"id": "jvasp-103665",
"created_at": "2022-09-04T14:36:41.428283Z",
"updated_at": "2022-09-04T14:36:41.428299Z",
"structure_string": "Yb1 Mn2 Bi1 Sb1\n1.0\n4.359425 -0.000000 0.000000\n-2.179712 3.775373 0.000000\n-0.000000 -0.000000 7.729288\nYb Mn Bi Sb\n1 2 1 1\ndirect\n0.666667 0.333333 0.011181 Yb\n0.000000 0.000000 0.600351 Mn\n0.333334 0.666666 0.385585 Mn\n0.333334 0.666666 0.747463 Bi\n0.000000 0.000000 0.255420 Sb\n",
"nsites": 5,
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],
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"volume": 127.2121421349846,
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"formula_full": "Yb1 Mn2 Bi1 Sb1",
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"spacegroup": 156
},
{
"id": "jvasp-100324",
"created_at": "2022-09-04T14:36:39.118321Z",
"updated_at": "2022-09-04T14:36:39.118354Z",
"structure_string": "U1 Co1 Ni1 Ge2\n1.0\n3.723522 -0.054548 -4.218939\n-0.573088 3.679559 -4.218939\n0.047407 0.054548 5.626883\nU Co Ni Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 U\n0.250000 0.750000 0.500000 Co\n0.750000 0.250000 0.499999 Ni\n0.625952 0.625953 -0.000001 Ge\n0.374046 0.374047 -0.000001 Ge\n",
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"formula_full": "U1 Co1 Ni1 Ge2",
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{
"id": "jvasp-99968",
"created_at": "2022-09-04T14:36:34.919133Z",
"updated_at": "2022-09-04T14:36:34.919168Z",
"structure_string": "Li2 Nb2 O4 F2\n1.0\n4.706328 -0.005399 2.435144\n1.831871 4.335182 2.435144\n0.011046 0.007315 5.609363\nLi Nb O F\n2 2 4 2\ndirect\n0.727462 0.331676 0.676402 Li\n0.331676 0.727461 0.176403 Li\n0.493266 0.997956 0.520095 Nb\n0.997957 0.493265 0.020096 Nb\n0.621644 0.700534 0.315164 O\n0.241989 0.358308 0.276329 O\n0.358309 0.241989 0.776329 O\n0.700535 0.621644 0.815163 O\n0.921644 0.061522 0.278004 F\n0.061522 0.921644 0.778004 F\n",
"nsites": 10,
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"elements": [
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"F"
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"density": 4.381600562416791,
"density_atomic": 0.08746291974933754,
"volume": 114.33416616617971,
"volume_molar": 6.885364423299638,
"formula_full": "Li2 Nb2 O4 F2",
"formula_reduced": "LiNbO2F",
"formula_anonymous": "ABCD2",
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"spacegroup": 9
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{
"id": "jvasp-102345",
"created_at": "2022-09-04T14:36:38.633254Z",
"updated_at": "2022-09-04T14:36:38.633272Z",
"structure_string": "Ce1 Cu1 Si2 Pd1\n1.0\n3.852752 -0.021854 -4.346903\n-0.570714 3.810309 -4.346903\n0.018933 0.021854 5.808519\nCe Cu Si Pd\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750000 0.500001 Cu\n0.617743 0.617743 0.000001 Si\n0.382258 0.382258 0.000001 Si\n0.750000 0.250000 0.500000 Pd\n",
"nsites": 5,
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"elements": [
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],
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"volume": 85.93323658810273,
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"formula_full": "Ce1 Cu1 Si2 Pd1",
"formula_reduced": "CeCuSi2Pd",
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"spacegroup": 119
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{
"id": "jvasp-101225",
"created_at": "2022-09-04T14:36:38.616438Z",
"updated_at": "2022-09-04T14:36:38.616487Z",
"structure_string": "Ca1 Fe1 Si2 Rh1\n1.0\n3.803844 0.013015 -4.236791\n-0.548530 3.764108 -4.236791\n-0.011217 -0.013015 5.693812\nCa Fe Si Rh\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.749999 0.250000 0.499999 Fe\n0.631630 0.631630 -0.000001 Si\n0.368369 0.368369 -0.000000 Si\n0.249999 0.750001 0.500000 Rh\n",
"nsites": 5,
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},
{
"id": "jvasp-101133",
"created_at": "2022-09-04T14:36:44.963838Z",
"updated_at": "2022-09-04T14:36:44.963856Z",
"structure_string": "Nd1 Fe1 Co1 Si2\n1.0\n3.735849 0.009766 -4.272595\n-0.519572 3.699555 -4.272595\n-0.008468 -0.009766 5.675523\nNd Fe Co Si\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.499999 Fe\n0.250000 0.749999 0.499998 Co\n0.636913 0.636913 -0.000001 Si\n0.363088 0.363087 -0.000000 Si\n",
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"formula_full": "Nd1 Fe1 Co1 Si2",
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{
"id": "jvasp-101048",
"created_at": "2022-09-04T14:36:35.492811Z",
"updated_at": "2022-09-04T14:36:35.492833Z",
"structure_string": "Y2 P2 Ru4 C2\n1.0\n5.846705 -0.006364 0.000000\n-4.620358 3.582777 0.000000\n-0.000000 -0.000000 7.069793\nY P Ru C\n2 2 4 2\ndirect\n0.543690 0.456311 0.250000 Y\n0.456310 0.543691 0.750000 Y\n0.268238 0.731763 0.250000 P\n0.731762 0.268239 0.750000 P\n0.834791 0.165210 0.053114 Ru\n0.165209 0.834792 0.946885 Ru\n0.165209 0.834792 0.553114 Ru\n0.834791 0.165210 0.446886 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
"id": "jvasp-100345",
"created_at": "2022-09-04T14:36:36.690180Z",
"updated_at": "2022-09-04T14:36:36.690200Z",
"structure_string": "Sr2 Fe2 O4 F2\n1.0\n4.663987 -0.010455 2.720233\n-1.435827 4.437487 2.720233\n-0.120850 -0.165732 5.685598\nSr Fe O F\n2 2 4 2\ndirect\n0.258695 0.258695 0.500081 Sr\n0.741305 0.741305 0.499918 Sr\n0.500000 -0.000001 -0.000000 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.710801 0.710801 0.078245 O\n0.289199 0.289199 0.921754 O\n0.249911 0.750089 -0.000001 O\n0.750088 0.249911 -0.000000 O\n0.795028 0.204972 0.500000 F\n0.204972 0.795028 0.499999 F\n",
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