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{
"id": "jvasp-18743",
"created_at": "2022-09-04T14:35:43.674858Z",
"updated_at": "2022-09-04T14:35:43.674888Z",
"structure_string": "Pr2 Mg4\n1.0\n5.317442 0.000000 3.070026\n1.772481 5.013332 3.070026\n-0.000000 0.000000 6.140052\nPr Mg\n2 4\ndirect\n0.875000 0.875000 0.875001 Pr\n0.125000 0.125000 0.125000 Pr\n0.500000 0.500000 0.500001 Mg\n0.500000 0.500000 0.000001 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n",
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{
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"structure_string": "Li2 Pr2 S4\n1.0\n5.187588 0.014104 -4.643986\n-1.027094 5.084913 -4.643986\n-0.011508 -0.014104 6.962581\nLi Pr S\n2 2 4\ndirect\n0.250000 0.750000 0.499999 Li\n0.500000 0.499999 -0.000001 Li\n0.000000 0.000000 0.000000 Pr\n0.750000 0.250000 0.499999 Pr\n0.499523 -0.000477 0.500000 S\n0.000477 0.500477 0.500000 S\n0.749524 0.749522 -0.000001 S\n0.250477 0.250477 -0.000000 S\n",
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{
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"structure_string": "Ti1 P3\n1.0\n-1.802954 1.802954 4.676033\n1.802954 -1.802954 4.676033\n1.802954 1.802954 -4.676033\nTi P\n1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.500000 0.500000 0.000000 P\n",
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{
"id": "jvasp-2574",
"created_at": "2022-09-04T14:36:43.864132Z",
"updated_at": "2022-09-04T14:36:43.864167Z",
"structure_string": "Rb2 Cu2 O4\n1.0\n4.408917 0.000000 -1.753296\n0.000000 5.502343 0.000000\n0.008478 0.000000 6.441396\nRb Cu O\n2 2 4\ndirect\n0.306413 0.750000 0.612825 Rb\n0.693588 0.250000 0.387175 Rb\n0.997537 0.250000 0.995073 Cu\n0.002464 0.750000 0.004927 Cu\n0.897340 0.504395 0.794680 O\n0.102661 0.495604 0.205320 O\n0.897340 0.995604 0.794680 O\n0.102661 0.004396 0.205320 O\n",
"nsites": 8,
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"elements": [
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"formula_full": "Rb2 Cu2 O4",
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"spacegroup": 63
},
{
"id": "jvasp-85528",
"created_at": "2022-09-04T14:36:12.693639Z",
"updated_at": "2022-09-04T14:36:12.693659Z",
"structure_string": "Li2 Eu1 Ge1 S4\n1.0\n4.954417 -0.431748 -2.519661\n-3.387117 5.299358 -1.399216\n0.121480 -0.189843 6.438596\nLi Eu Ge S\n2 1 1 4\ndirect\n0.499991 0.201699 0.701681 Li\n0.499994 0.701696 0.201688 Li\n0.000031 -0.059087 -0.059089 Eu\n0.000007 0.477062 0.477056 Ge\n-0.000016 0.654126 0.179911 S\n-0.000022 0.179917 0.654126 S\n0.464100 0.904335 0.904349 S\n0.535917 0.440255 0.440279 S\n",
"nsites": 8,
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"elements": [
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"density": 3.8449063010150573,
"density_atomic": 0.050508127067180726,
"volume": 158.39035150440682,
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"formula_full": "Li2 Eu1 Ge1 S4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 42
},
{
"id": "jvasp-37784",
"created_at": "2022-09-04T14:38:34.967426Z",
"updated_at": "2022-09-04T14:38:34.967454Z",
"structure_string": "Ga1 Si3\n1.0\n-0.000000 3.215641 3.215641\n3.215641 -0.000000 3.215641\n3.215641 3.215641 0.000000\nGa Si\n1 3\ndirect\n0.749999 0.749999 0.749999 Ga\n0.000000 0.000000 0.000000 Si\n0.499999 0.499999 0.499999 Si\n0.250000 0.250000 0.250000 Si\n",
"nsites": 4,
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"elements": [
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"volume": 66.50168779777125,
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"spacegroup": 225
},
{
"id": "jvasp-87189",
"created_at": "2022-09-04T14:35:45.418599Z",
"updated_at": "2022-09-04T14:35:45.418629Z",
"structure_string": "Sr2 Fe6 P8 O28\n1.0\n6.986202 0.000000 -2.839092\n0.000000 7.688302 0.000000\n0.045940 0.000000 9.679532\nSr Fe P O\n2 6 8 28\ndirect\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.819123 0.129500 0.472656 Fe\n0.819123 0.370499 0.972656 Fe\n0.180877 0.870499 0.527344 Fe\n0.000000 0.000000 0.000000 Fe\n0.180877 0.629500 0.027344 Fe\n-0.000000 0.500000 0.500000 Fe\n0.598073 0.058363 0.700044 P\n0.401926 0.558363 0.799956 P\n0.401926 0.941637 0.299956 P\n0.598073 0.441637 0.200044 P\n0.116588 0.293839 0.807095 P\n0.883412 0.706160 0.192905 P\n0.116588 0.206160 0.307095 P\n0.883412 0.793839 0.692904 P\n-0.007571 0.784985 0.861716 O\n0.028682 0.422090 0.884905 O\n0.028682 0.077910 0.384905 O\n0.971317 0.577908 0.115095 O\n0.007571 0.284985 0.638284 O\n0.971317 0.922090 0.615095 O\n0.840508 0.620443 0.610989 O\n0.394553 0.017638 0.688212 O\n0.159492 0.120443 0.889011 O\n0.159492 0.379557 0.389011 O\n0.840508 0.879557 0.110989 O\n0.279423 0.612244 0.637584 O\n0.720577 0.112244 0.862416 O\n0.720577 0.387756 0.362416 O\n0.279423 0.887755 0.137584 O\n0.622422 0.183997 0.587123 O\n0.007571 0.215015 0.138284 O\n0.377577 0.683997 0.912876 O\n0.622422 0.316002 0.087124 O\n0.677442 0.869571 0.675504 O\n0.322557 0.369571 0.824495 O\n0.322557 0.130428 0.324496 O\n0.677442 0.630428 0.175504 O\n0.394553 0.482362 0.188212 O\n0.605447 0.982362 0.311788 O\n0.605447 0.517638 0.811788 O\n0.377578 0.816002 0.412876 O\n-0.007571 0.715014 0.361716 O\n",
"nsites": 44,
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"elements": [
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"Fe",
"P",
"O"
],
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"density": 3.844710381121423,
"density_atomic": 0.08446755178343023,
"volume": 520.91008998122,
"volume_molar": 7.129531557207211,
"formula_full": "Sr2 Fe6 P8 O28",
"formula_reduced": "SrFe3(P2O7)2",
"formula_anonymous": "AB3C4D14",
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"spacegroup": 14
},
{
"id": "jvasp-56073",
"created_at": "2022-09-04T14:37:28.672904Z",
"updated_at": "2022-09-04T14:37:28.672930Z",
"structure_string": "Sc2 B4\n1.0\n3.752197 0.000000 2.166332\n1.250733 3.537605 2.166332\n-0.000000 0.000000 4.332663\nSc B\n2 4\ndirect\n0.875001 0.874999 0.874999 Sc\n0.125000 0.125000 0.125000 Sc\n0.500000 -0.000000 0.499999 B\n-0.000000 0.499999 0.500000 B\n0.500000 0.499999 0.499999 B\n0.500000 0.499999 -0.000000 B\n",
"nsites": 6,
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"volume": 57.51086256432303,
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"formula_full": "Sc2 B4",
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"spacegroup": 227
},
{
"id": "jvasp-43849",
"created_at": "2022-09-04T14:36:31.440624Z",
"updated_at": "2022-09-04T14:36:31.440651Z",
"structure_string": "Li4 Mn4 F12\n1.0\n5.024906 -0.000000 0.000000\n-0.000000 5.368940 0.000000\n0.000000 0.000000 7.612507\nLi Mn F\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.966418 0.078023 0.250000 Mn\n0.466418 0.421977 0.750000 Mn\n0.533583 0.578023 0.250000 Mn\n0.033582 0.921977 0.750000 Mn\n0.810274 0.808501 0.074285 F\n0.310274 0.691499 0.574286 F\n0.310274 0.691499 0.925715 F\n0.855942 0.561734 0.750000 F\n0.144059 0.438266 0.250000 F\n0.189727 0.191499 0.925715 F\n0.689727 0.308501 0.074285 F\n0.189727 0.191499 0.574286 F\n0.810274 0.808501 0.425715 F\n0.644059 0.061734 0.750000 F\n0.689727 0.308501 0.425715 F\n0.355942 0.938266 0.250000 F\n",
"nsites": 20,
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],
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"volume": 205.37340211344122,
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"formula_full": "Li4 Mn4 F12",
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"spacegroup": 62
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{
"id": "jvasp-22517",
"created_at": "2022-09-04T14:35:52.928620Z",
"updated_at": "2022-09-04T14:35:52.928646Z",
"structure_string": "Ga4 S4\n1.0\n3.623857 -0.000000 -0.000000\n-1.811929 3.138353 0.000000\n0.000000 0.000000 15.462802\nGa S\n4 4\ndirect\n0.000000 0.000000 0.170579 Ga\n0.000000 0.000000 0.670579 Ga\n0.000000 0.000000 0.329421 Ga\n0.000000 0.000000 0.829421 Ga\n0.666667 0.333333 0.100576 S\n0.333333 0.666666 0.600576 S\n0.666667 0.333333 0.399424 S\n0.333333 0.666666 0.899424 S\n",
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"volume": 175.8575578419247,
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},
{
"id": "jvasp-33823",
"created_at": "2022-09-04T14:38:03.095073Z",
"updated_at": "2022-09-04T14:38:03.095098Z",
"structure_string": "Lu2 Cl6\n1.0\n8.964866 0.000000 -0.000000\n-4.482434 7.763803 -0.000000\n-0.000000 0.000000 3.491811\nLu Cl\n2 6\ndirect\n0.666668 0.333334 0.249999 Lu\n0.333334 0.666667 0.750000 Lu\n0.790939 0.209062 0.750000 Cl\n0.418127 0.209062 0.750000 Cl\n0.790939 0.581874 0.750000 Cl\n0.209063 0.790938 0.249999 Cl\n0.581876 0.790938 0.249999 Cl\n0.209064 0.418128 0.249999 Cl\n",
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},
{
"id": "jvasp-76219",
"created_at": "2022-09-04T14:36:20.859330Z",
"updated_at": "2022-09-04T14:36:20.859360Z",
"structure_string": "Ca10 Sb6\n1.0\n9.031500 0.000000 0.000000\n-4.515751 7.821509 -0.000000\n0.000000 -0.000000 6.917966\nCa Sb\n10 6\ndirect\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.500000 Ca\n0.666667 0.333333 0.000000 Ca\n0.333333 0.666667 0.500000 Ca\n0.252222 -0.000000 0.250000 Ca\n0.252222 0.252222 0.750000 Ca\n0.000000 0.747778 0.750000 Ca\n0.000000 0.252222 0.250000 Ca\n0.747778 0.747778 0.250000 Ca\n0.747778 -0.000000 0.750000 Ca\n0.611531 -0.000000 0.250000 Sb\n0.611531 0.611531 0.750000 Sb\n0.000000 0.388469 0.750000 Sb\n0.000000 0.611531 0.250000 Sb\n0.388469 0.388469 0.250000 Sb\n0.388469 -0.000000 0.750000 Sb\n",
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"formula_full": "Ca10 Sb6",
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}
]
}