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{
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{
"id": "jvasp-105458",
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{
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"structure_string": "Ce1 Co1 Si2 Rh1\n1.0\n3.767434 -0.008326 -4.344162\n-0.531009 3.729834 -4.344162\n0.007241 0.008326 5.750239\nCe Co Si Rh\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.249999 0.749999 0.499999 Co\n0.625498 0.625497 -0.000001 Si\n0.374501 0.374500 -0.000001 Si\n0.749999 0.249999 0.499999 Rh\n",
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{
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"structure_string": "Y1 Cu1 Si2 Ni1\n1.0\n3.708121 -0.015223 -4.212725\n-0.539519 3.668694 -4.212725\n0.013203 0.015223 5.612223\nY Cu Si Ni\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.249999 0.749999 0.499998 Cu\n0.622321 0.622321 -0.000002 Si\n0.377678 0.377678 -0.000001 Si\n0.749999 0.250000 0.499998 Ni\n",
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{
"id": "jvasp-103358",
"created_at": "2022-09-04T14:37:12.725262Z",
"updated_at": "2022-09-04T14:37:12.725282Z",
"structure_string": "Pb4 Br2 O2 F2\n1.0\n7.084853 0.032862 0.000000\n-4.690223 5.310181 -0.000000\n-0.000000 -0.000000 5.860352\nPb Br O F\n4 2 2 2\ndirect\n0.399671 0.600329 0.221049 Pb\n0.600329 0.399671 0.778950 Pb\n0.100329 0.899671 0.221049 Pb\n0.899670 0.100329 0.778950 Pb\n0.750000 0.250000 0.233882 Br\n0.250000 0.750000 0.766118 Br\n0.250000 0.250000 0.000000 O\n0.750000 0.750000 0.000000 O\n0.250000 0.250000 0.500000 F\n0.750000 0.750000 0.500000 F\n",
"nsites": 10,
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"elements": [
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"density": 7.940411368819362,
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"volume": 221.38055105981493,
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"formula_full": "Pb4 Br2 O2 F2",
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"spacegroup": 67
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{
"id": "jvasp-86286",
"created_at": "2022-09-04T14:35:49.144325Z",
"updated_at": "2022-09-04T14:35:49.144344Z",
"structure_string": "Ho2 Si2 Ru4 C2\n1.0\n3.784122 0.000000 -0.000000\n-1.892061 5.584228 -0.000000\n0.000000 -0.000000 7.133756\nHo Si Ru C\n2 2 4 2\ndirect\n0.953220 0.906442 0.250000 Ho\n0.046779 0.093560 0.750000 Ho\n0.231256 0.462511 0.250000 Si\n0.768744 0.537490 0.750000 Si\n0.663509 0.327018 0.444130 Ru\n0.336491 0.672982 0.944130 Ru\n0.336491 0.672982 0.555870 Ru\n0.663509 0.327018 0.055870 Ru\n0.500000 -0.000000 0.500000 C\n0.500000 -0.000000 0.000000 C\n",
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"density": 8.970251734708588,
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"volume_molar": 9.078151470016003,
"formula_full": "Ho2 Si2 Ru4 C2",
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{
"id": "jvasp-86140",
"created_at": "2022-09-04T14:35:43.658138Z",
"updated_at": "2022-09-04T14:35:43.658167Z",
"structure_string": "Dy2 Fe4 Si2 C2\n1.0\n3.742695 0.000000 0.000000\n-1.871347 5.230214 0.000000\n0.000000 -0.000000 6.725870\nDy Fe Si C\n2 4 2 2\ndirect\n0.949225 0.898454 0.250000 Dy\n0.050773 0.101545 0.750000 Dy\n0.664924 0.329851 0.062073 Fe\n0.335074 0.670148 0.562073 Fe\n0.664924 0.329851 0.437927 Fe\n0.335074 0.670148 0.937927 Fe\n0.229321 0.458644 0.250000 Si\n0.770676 0.541355 0.750000 Si\n0.499999 0.000000 0.000000 C\n0.499999 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"density": 7.927788226206157,
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"formula_full": "Dy2 Fe4 Si2 C2",
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{
"id": "jvasp-86040",
"created_at": "2022-09-04T14:35:42.994374Z",
"updated_at": "2022-09-04T14:35:42.994394Z",
"structure_string": "La2 C2 N4 Cl2\n1.0\n4.019727 0.000000 0.000000\n0.000000 5.268986 -0.998042\n0.000000 -0.000889 7.567791\nLa C N Cl\n2 2 4 2\ndirect\n0.750001 0.175295 0.737057 La\n0.250000 0.824706 0.262943 La\n0.750001 0.348100 0.358924 C\n0.250000 0.651901 0.641076 C\n0.250000 0.431030 0.659352 N\n0.250000 0.876263 0.618955 N\n0.750001 0.123737 0.381045 N\n0.750001 0.568970 0.340648 N\n0.750001 0.744022 0.956204 Cl\n0.250000 0.255979 0.043797 Cl\n",
"nsites": 10,
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"density_atomic": 0.06239027939623119,
"volume": 160.28137871432693,
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"formula_full": "La2 C2 N4 Cl2",
"formula_reduced": "LaCN2Cl",
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"spacegroup": 11
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{
"id": "jvasp-85684",
"created_at": "2022-09-04T14:35:41.713703Z",
"updated_at": "2022-09-04T14:35:41.713736Z",
"structure_string": "Hg2 H4 N2 Cl2\n1.0\n6.841971 0.000000 0.000000\n0.000000 4.404313 0.000000\n0.000000 0.000000 5.095614\nHg H N Cl\n2 4 2 2\ndirect\n0.500000 0.000000 0.000000 Hg\n0.000000 0.000000 0.000000 Hg\n0.250000 0.811505 0.362282 H\n0.750000 0.811505 0.637717 H\n0.750000 0.188494 0.637717 H\n0.250000 0.188494 0.362282 H\n0.250000 0.000000 0.240176 N\n0.750000 0.000000 0.759823 N\n0.250000 0.500000 0.715735 Cl\n0.750000 0.500000 0.284264 Cl\n",
"nsites": 10,
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],
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"density": 5.451759796814231,
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"volume": 153.55215876524073,
"volume_molar": 9.247127140861476,
"formula_full": "Hg2 H4 N2 Cl2",
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"formula_anonymous": "ABCD2",
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"spacegroup": 51
},
{
"id": "jvasp-106661",
"created_at": "2022-09-04T14:38:45.807236Z",
"updated_at": "2022-09-04T14:38:45.807262Z",
"structure_string": "Nd2 P2 Os4 C2\n1.0\n5.894141 -0.005473 0.000000\n-4.569614 3.722842 0.000000\n-0.000000 -0.000000 7.156184\nNd P Os C\n2 2 4 2\ndirect\n0.545653 0.454348 0.250000 Nd\n0.454348 0.545652 0.750000 Nd\n0.270206 0.729794 0.250000 P\n0.729794 0.270206 0.750000 P\n0.832787 0.167214 0.053125 Os\n0.167214 0.832786 0.946875 Os\n0.167214 0.832786 0.553124 Os\n0.832787 0.167214 0.446875 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"volume": 156.8488557039183,
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"formula_full": "Nd2 P2 Os4 C2",
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{
"id": "jvasp-113252",
"created_at": "2022-09-04T14:38:45.925545Z",
"updated_at": "2022-09-04T14:38:45.925562Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n6.444460 -0.008578 -0.716771\n-0.462356 6.427785 0.716701\n0.002881 -0.002731 5.251189\nLi Mn O F\n4 4 4 8\ndirect\n0.218355 0.609334 0.666020 Li\n0.390667 0.781643 0.166020 Li\n0.609332 0.218358 0.833980 Li\n0.781641 0.390665 0.333979 Li\n0.089283 0.089283 0.749995 Mn\n0.259335 0.259331 0.250002 Mn\n0.740667 0.740670 0.750003 Mn\n0.910714 0.910717 0.250001 Mn\n0.001335 0.193183 0.401198 O\n0.806811 -0.001337 0.901211 O\n0.193178 0.001332 0.098796 O\n-0.001334 0.806825 0.598807 O\n0.127365 0.376463 0.867396 F\n0.290962 0.536293 0.355854 F\n0.376475 0.127366 0.632590 F\n0.463706 0.709034 0.855856 F\n0.536289 0.290962 0.144145 F\n0.623533 0.872632 0.367406 F\n0.709040 0.463708 0.644145 F\n0.872635 0.623530 0.132599 F\n",
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"formula_full": "Li4 Mn4 O4 F8",
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{
"id": "jvasp-102782",
"created_at": "2022-09-04T14:38:46.946451Z",
"updated_at": "2022-09-04T14:38:46.946482Z",
"structure_string": "Ce1 Cu1 Si2 Ni1\n1.0\n3.784155 -0.009091 -4.156086\n-0.573553 3.740447 -4.156086\n0.007822 0.009091 5.620749\nCe Cu Si Ni\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750000 0.500000 Cu\n0.624302 0.624303 -0.000001 Si\n0.375697 0.375698 -0.000000 Si\n0.749999 0.250000 0.499999 Ni\n",
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"formula_full": "Ce1 Cu1 Si2 Ni1",
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},
{
"id": "jvasp-113773",
"created_at": "2022-09-04T14:38:46.219492Z",
"updated_at": "2022-09-04T14:38:46.219512Z",
"structure_string": "U1 Si2 Ru1 Rh1\n1.0\n3.825365 -0.005950 -4.238848\n-0.569950 3.782672 -4.238848\n0.005128 0.005950 5.709749\nU Si Ru Rh\n1 2 1 1\ndirect\n0.000000 0.000000 0.000000 U\n0.622158 0.622158 -0.000001 Si\n0.377841 0.377841 -0.000001 Si\n0.749999 0.250000 0.499999 Ru\n0.250000 0.750000 0.499999 Rh\n",
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"formula_full": "U1 Si2 Ru1 Rh1",
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