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{
"id": "jvasp-39100",
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"structure_string": "Li4 Fe4 O4 F8\n1.0\n4.734953 4.304569 0.120532\n-4.734953 4.304569 -0.120532\n-0.881063 0.000000 4.915511\nLi Fe O F\n4 4 4 8\ndirect\n0.226510 0.598540 0.691456 Li\n0.401460 0.773490 0.191457 Li\n0.598540 0.226510 0.808543 Li\n0.773490 0.401460 0.308543 Li\n0.070828 0.070827 0.750000 Fe\n0.752268 0.752268 0.750000 Fe\n0.247732 0.247732 0.250000 Fe\n0.929173 0.929172 0.250000 Fe\n0.984457 0.190780 0.385182 O\n0.809221 0.015543 0.885181 O\n0.190780 0.984457 0.114818 O\n0.015543 0.809220 0.614818 O\n0.472370 0.715804 0.864590 F\n0.128010 0.350865 0.893176 F\n0.284196 0.527630 0.364590 F\n0.649135 0.871991 0.393176 F\n0.350866 0.128009 0.606823 F\n0.715804 0.472369 0.635410 F\n0.871991 0.649135 0.106823 F\n0.527631 0.284196 0.135410 F\n",
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{
"id": "jvasp-108027",
"created_at": "2022-09-04T14:38:27.042767Z",
"updated_at": "2022-09-04T14:38:27.042786Z",
"structure_string": "Sm2 Fe4 Si2 C2\n1.0\n5.589361 -0.011117 0.000000\n-4.267923 3.609143 0.000000\n-0.000000 -0.000000 6.750169\nSm Fe Si C\n2 4 2 2\ndirect\n0.553228 0.446770 0.250000 Sm\n0.446771 0.553228 0.750000 Sm\n0.835138 0.164860 0.063596 Fe\n0.164861 0.835138 0.936404 Fe\n0.164861 0.835138 0.563596 Fe\n0.835138 0.164860 0.436404 Fe\n0.272252 0.727747 0.250000 Si\n0.727747 0.272251 0.750000 Si\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": 7.38648803505092,
"density_atomic": 0.07361083919722414,
"volume": 135.84955842178607,
"volume_molar": 8.181051629998391,
"formula_full": "Sm2 Fe4 Si2 C2",
"formula_reduced": "SmFe2SiC",
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"spacegroup": 63
},
{
"id": "jvasp-100768",
"created_at": "2022-09-04T14:36:42.909384Z",
"updated_at": "2022-09-04T14:36:42.909409Z",
"structure_string": "Ho2 Re4 Si2 C2\n1.0\n5.821702 -0.009145 0.000000\n-4.487198 3.709091 0.000000\n-0.000000 -0.000000 7.286937\nHo Re Si C\n2 4 2 2\ndirect\n0.542302 0.457696 0.250000 Ho\n0.457696 0.542302 0.750000 Ho\n0.827089 0.172908 0.060641 Re\n0.172909 0.827090 0.939359 Re\n0.172909 0.827090 0.560642 Re\n0.827089 0.172908 0.439359 Re\n0.265201 0.734798 0.250000 Si\n0.734797 0.265200 0.750000 Si\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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],
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"density": 12.210964992869012,
"density_atomic": 0.06367422053088871,
"volume": 157.04942937069714,
"volume_molar": 9.457737699480164,
"formula_full": "Ho2 Re4 Si2 C2",
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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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"volume": 78.15902153949891,
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"formula_full": "Nd1 Fe1 Co1 Si2",
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"spacegroup": 119
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{
"id": "jvasp-103113",
"created_at": "2022-09-04T14:36:42.576738Z",
"updated_at": "2022-09-04T14:36:42.576764Z",
"structure_string": "Ce1 Co1 Cu1 Si2\n1.0\n3.770802 -0.011459 -4.180259\n-0.565562 3.728166 -4.180259\n0.009882 0.011459 5.629691\nCe Co Cu Si\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750001 0.500001 Co\n0.749999 0.250000 0.500000 Cu\n0.625756 0.625757 0.000000 Si\n0.374244 0.374244 0.000000 Si\n",
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{
"id": "jvasp-99652",
"created_at": "2022-09-04T14:36:42.328023Z",
"updated_at": "2022-09-04T14:36:42.328047Z",
"structure_string": "Sm1 Zn1 Cu1 P2\n1.0\n4.021628 -0.000000 0.000000\n-2.010814 3.482832 0.000000\n-0.000000 -0.000000 6.635685\nSm Zn Cu P\n1 1 1 2\ndirect\n0.666667 0.333333 0.014975 Sm\n0.333334 0.666666 0.627144 Zn\n0.000000 0.000000 0.354818 Cu\n0.000000 0.000000 0.741773 P\n0.333334 0.666666 0.261288 P\n",
"nsites": 5,
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],
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{
"id": "jvasp-56302",
"created_at": "2022-09-04T14:37:52.867138Z",
"updated_at": "2022-09-04T14:37:52.867171Z",
"structure_string": "Th2 Fe4 Si2 C2\n1.0\n3.896688 -0.000000 0.000000\n-1.948345 5.371637 -0.000000\n0.000000 -0.000000 6.815808\nTh Fe Si C\n2 4 2 2\ndirect\n0.941126 0.882250 0.250000 Th\n0.058876 0.117751 0.750000 Th\n0.663229 0.326457 0.060373 Fe\n0.663229 0.326457 0.439627 Fe\n0.336773 0.673544 0.939627 Fe\n0.336773 0.673544 0.560373 Fe\n0.223813 0.447625 0.250000 Si\n0.776189 0.552376 0.750000 Si\n0.500000 0.000000 0.500000 C\n0.500000 0.000000 0.000000 C\n",
"nsites": 10,
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"elements": [
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],
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{
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"created_at": "2022-09-04T14:36:57.881132Z",
"updated_at": "2022-09-04T14:36:57.881149Z",
"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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"created_at": "2022-09-04T14:36:42.237989Z",
"updated_at": "2022-09-04T14:36:42.238010Z",
"structure_string": "Th2 Si2 Ru4 C2\n1.0\n5.971211 -0.005276 0.000000\n-4.662455 3.730537 0.000000\n-0.000000 0.000000 7.191392\nTh Si Ru C\n2 2 4 2\ndirect\n0.554440 0.445560 0.250000 Th\n0.445560 0.554440 0.750000 Th\n0.273663 0.726338 0.250000 Si\n0.726337 0.273662 0.750000 Si\n0.835641 0.164358 0.055847 Ru\n0.164360 0.835642 0.944153 Ru\n0.164360 0.835642 0.555847 Ru\n0.835641 0.164358 0.444153 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "Th2 Si2 Ru4 C2",
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{
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"created_at": "2022-09-04T14:38:31.825430Z",
"updated_at": "2022-09-04T14:38:31.825460Z",
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"nsites": 10,
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{
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"created_at": "2022-09-04T14:38:37.288884Z",
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"structure_string": "Ce1 Zn1 Cu1 P2\n1.0\n4.025951 -0.000000 0.000000\n-2.012976 3.486576 0.000000\n0.000000 0.000000 6.693678\nCe Zn Cu P\n1 1 1 2\ndirect\n0.333333 0.666667 0.988461 Ce\n0.000000 0.000000 0.372261 Zn\n0.666666 0.333334 0.643570 Cu\n0.666666 0.333334 0.260493 P\n0.000000 0.000000 0.735217 P\n",
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