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{
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"results": [
{
"id": "jvasp-11114",
"created_at": "2022-09-04T14:37:32.927698Z",
"updated_at": "2022-09-04T14:37:32.927732Z",
"structure_string": "Sr2 Lu2 Cu2 S6\n1.0\n3.892563 0.000000 0.000000\n-1.946282 6.469782 0.000000\n0.000000 -0.000000 9.970818\nSr Lu Cu S\n2 2 2 6\ndirect\n0.251649 0.503300 0.750000 Sr\n0.748350 0.496700 0.250000 Sr\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.470712 0.941423 0.250000 Cu\n0.529288 0.058577 0.750000 Cu\n0.924413 0.848826 0.750000 S\n0.075587 0.151173 0.250000 S\n0.363670 0.727339 0.062151 S\n0.363670 0.727339 0.437849 S\n0.636329 0.272660 0.562151 S\n0.636329 0.272660 0.937849 S\n",
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{
"id": "jvasp-22979",
"created_at": "2022-09-04T14:37:32.942979Z",
"updated_at": "2022-09-04T14:37:32.942995Z",
"structure_string": "Hf4 Cu2 Ge8\n1.0\n3.791342 0.000000 -0.000000\n-0.000000 3.783172 -0.431608\n0.000000 -0.001482 16.783127\nHf Cu Ge\n4 2 8\ndirect\n0.250000 0.677671 0.355342 Hf\n0.750000 0.322329 0.644658 Hf\n0.250000 0.952306 0.904613 Hf\n0.750000 0.047694 0.095387 Hf\n0.750000 0.749934 0.499867 Cu\n0.250000 0.250066 0.500133 Cu\n0.250000 0.113191 0.226382 Ge\n0.750000 0.886809 0.773618 Ge\n0.250000 0.798824 0.597647 Ge\n0.750000 0.201176 0.402353 Ge\n0.750000 0.472243 0.944485 Ge\n0.250000 0.527757 0.055515 Ge\n0.750000 0.613016 0.226033 Ge\n0.250000 0.386984 0.773967 Ge\n",
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"elements": [
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],
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"volume": 240.72298187877388,
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"formula_full": "Hf4 Cu2 Ge8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 63
},
{
"id": "jvasp-11662",
"created_at": "2022-09-04T14:37:33.025526Z",
"updated_at": "2022-09-04T14:37:33.025559Z",
"structure_string": "Na4 Cr2 O8\n1.0\n5.462561 -0.008660 0.000000\n-2.293682 4.957688 0.000000\n0.000000 0.000000 7.138210\nNa Cr O\n4 2 8\ndirect\n0.186922 0.813078 0.750000 Na\n0.813078 0.186922 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.855045 0.144955 0.750000 Cr\n0.144955 0.855046 0.250000 Cr\n0.249324 0.750676 0.061886 O\n0.750676 0.249324 0.561886 O\n0.750676 0.249324 0.938114 O\n0.249324 0.750676 0.438114 O\n0.191948 0.269870 0.750000 O\n0.808052 0.730130 0.250000 O\n0.730130 0.808052 0.750000 O\n0.269870 0.191948 0.250000 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Cr-Na-O",
"density": 2.784685802591877,
"density_atomic": 0.07247394088879414,
"volume": 193.17288156693394,
"volume_molar": 8.309387741506324,
"formula_full": "Na4 Cr2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 63
},
{
"id": "jvasp-58215",
"created_at": "2022-09-04T14:37:33.280129Z",
"updated_at": "2022-09-04T14:37:33.280150Z",
"structure_string": "Ca2 Ni8 O12\n1.0\n3.027488 0.000000 0.000000\n-1.513744 4.833384 0.000000\n0.000000 0.000000 14.709895\nCa Ni O\n2 8 12\ndirect\n0.659661 0.319321 0.750000 Ca\n0.340341 0.680679 0.250000 Ca\n0.862606 0.725213 0.041088 Ni\n0.410887 0.821770 0.632739 Ni\n0.137393 0.274785 0.958912 Ni\n0.589115 0.178229 0.367262 Ni\n0.862606 0.725213 0.458912 Ni\n0.137393 0.274785 0.541089 Ni\n0.589115 0.178229 0.132738 Ni\n0.410887 0.821770 0.867262 Ni\n0.776228 0.552455 0.577640 O\n0.223773 0.447545 0.422360 O\n0.223773 0.447545 0.077640 O\n0.776228 0.552455 0.922360 O\n0.042138 0.084274 0.651066 O\n0.499999 0.000000 0.500000 O\n0.957864 0.915726 0.151066 O\n0.042138 0.084274 0.848935 O\n0.499999 0.000000 0.000000 O\n0.332145 0.664290 0.750000 O\n0.957864 0.915726 0.348934 O\n0.667854 0.335709 0.250000 O\n",
"nsites": 22,
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"elements": [
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"Ni",
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],
"chemical_system": "Ca-Ni-O",
"density": 5.72178758517767,
"density_atomic": 0.10220670267477505,
"volume": 215.25007092739008,
"volume_molar": 5.8921192078396665,
"formula_full": "Ca2 Ni8 O12",
"formula_reduced": "Ca(Ni2O3)2",
"formula_anonymous": "AB4C6",
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{
"id": "jvasp-58219",
"created_at": "2022-09-04T14:37:33.532721Z",
"updated_at": "2022-09-04T14:37:33.532745Z",
"structure_string": "Ni8 O12\n1.0\n2.888492 0.000000 0.000000\n-1.444246 4.741708 0.000000\n0.000000 0.000000 14.390732\nNi O\n8 12\ndirect\n0.863728 0.727460 0.047086 Ni\n0.136268 0.272539 0.952913 Ni\n0.863728 0.727460 0.452914 Ni\n0.136268 0.272539 0.547086 Ni\n0.411449 0.822899 0.641244 Ni\n0.588549 0.177101 0.358757 Ni\n0.588549 0.177101 0.141243 Ni\n0.411449 0.822899 0.858756 Ni\n0.779218 0.558442 0.575685 O\n0.220779 0.441560 0.424314 O\n0.220779 0.441560 0.075686 O\n0.779218 0.558442 0.924314 O\n0.035943 0.071888 0.655260 O\n0.499999 0.000000 0.000000 O\n0.964055 0.928112 0.155260 O\n0.035943 0.071888 0.844741 O\n0.325449 0.650900 0.750000 O\n0.499999 0.000000 0.500000 O\n0.964055 0.928112 0.344740 O\n0.674547 0.349100 0.250000 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Ni-O",
"density": 5.573350369302504,
"density_atomic": 0.10147081186424552,
"volume": 197.10101488847204,
"volume_molar": 5.934850277986173,
"formula_full": "Ni8 O12",
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"formula_anonymous": "A2B3",
"energy_above_hull": 1.83470906,
"spacegroup": 63
},
{
"id": "jvasp-23532",
"created_at": "2022-09-04T14:37:33.835011Z",
"updated_at": "2022-09-04T14:37:33.835030Z",
"structure_string": "Sr2 In8 Pt2\n1.0\n4.454408 0.000000 -1.189304\n0.000000 7.604429 0.000000\n-0.001960 -0.000000 8.929061\nSr In Pt\n2 8 2\ndirect\n0.873252 0.250000 0.746504 Sr\n0.126748 0.750000 0.253496 Sr\n0.683577 0.048544 0.367154 In\n0.500000 0.500000 0.000000 In\n0.316423 0.548544 0.632847 In\n0.316423 0.951456 0.632847 In\n0.683577 0.451456 0.367154 In\n0.933742 0.750000 0.867484 In\n0.066258 0.250000 0.132517 In\n0.500000 0.000000 0.000000 In\n0.224239 0.250000 0.448479 Pt\n0.775761 0.750000 0.551521 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"In",
"Pt"
],
"chemical_system": "In-Pt-Sr",
"density": 8.14764337816217,
"density_atomic": 0.039677500595057584,
"volume": 302.43840514225275,
"volume_molar": 15.177722058304616,
"formula_full": "Sr2 In8 Pt2",
"formula_reduced": "SrIn4Pt",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-17728",
"created_at": "2022-09-04T14:37:33.978909Z",
"updated_at": "2022-09-04T14:37:33.978926Z",
"structure_string": "Sr2 In4 Ir2\n1.0\n4.323821 0.000000 0.000000\n-2.161911 5.528356 -0.000000\n0.000000 -0.000000 8.176144\nSr In Ir\n2 4 2\ndirect\n0.062386 0.124772 0.750000 Sr\n0.937614 0.875229 0.250000 Sr\n0.348236 0.696471 0.948335 In\n0.348236 0.696471 0.551664 In\n0.651765 0.303529 0.051665 In\n0.651765 0.303529 0.448335 In\n0.780782 0.561564 0.750000 Ir\n0.219218 0.438436 0.250000 Ir\n",
"nsites": 8,
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"elements": [
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"In",
"Ir"
],
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"density": 8.657410813079927,
"density_atomic": 0.04093339317414702,
"volume": 195.4394536989592,
"volume_molar": 14.712048752907938,
"formula_full": "Sr2 In4 Ir2",
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"formula_anonymous": "ABC2",
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"spacegroup": 63
},
{
"id": "jvasp-21880",
"created_at": "2022-09-04T14:37:34.134359Z",
"updated_at": "2022-09-04T14:37:34.134386Z",
"structure_string": "Rb2 U2 Cu2 S6\n1.0\n3.936696 0.000000 -0.000000\n-1.968348 7.229971 -0.000000\n-0.000000 0.000000 10.204110\nRb U Cu S\n2 2 2 6\ndirect\n0.259253 0.518505 0.250000 Rb\n0.740747 0.481495 0.750000 Rb\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.463200 0.926399 0.750000 Cu\n0.536801 0.073601 0.250000 Cu\n0.378452 0.756905 0.556971 S\n0.621548 0.243095 0.443029 S\n0.621548 0.243095 0.056971 S\n0.057293 0.114588 0.750000 S\n0.942707 0.885412 0.250000 S\n0.378452 0.756905 0.943029 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.5258150489218245,
"density_atomic": 0.04131784671750897,
"volume": 290.4313983747572,
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"formula_full": "Rb2 U2 Cu2 S6",
"formula_reduced": "RbUCuS3",
"formula_anonymous": "ABCD3",
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"spacegroup": 63
},
{
"id": "jvasp-35728",
"created_at": "2022-09-04T14:37:34.272894Z",
"updated_at": "2022-09-04T14:37:34.272927Z",
"structure_string": "Er2 Ga2\n1.0\n0.000000 -0.000000 4.004650\n4.276615 0.000000 0.000000\n-2.138307 5.347607 0.000000\nEr Ga\n2 2\ndirect\n0.250000 0.139175 0.278351 Er\n0.750000 0.860823 0.721650 Er\n0.250000 0.421242 0.842484 Ga\n0.750000 0.578757 0.157516 Ga\n",
"nsites": 4,
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"density": 8.593503339315326,
"density_atomic": 0.043675289050452,
"volume": 91.5849691430629,
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"formula_full": "Er2 Ga2",
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"spacegroup": 63
},
{
"id": "jvasp-20448",
"created_at": "2022-09-04T14:37:34.721823Z",
"updated_at": "2022-09-04T14:37:34.721850Z",
"structure_string": "Er2 Ge2\n1.0\n3.944900 0.000000 -0.000000\n-0.000000 3.904852 -1.563422\n-0.000000 0.020904 5.710360\nEr Ge\n2 2\ndirect\n0.250000 0.862647 0.725298 Er\n0.750000 0.137350 0.274702 Er\n0.250000 0.588949 0.177899 Ge\n0.750000 0.411049 0.822101 Ge\n",
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{
"id": "jvasp-35905",
"created_at": "2022-09-04T14:37:34.843178Z",
"updated_at": "2022-09-04T14:37:34.843197Z",
"structure_string": "Ir2 N4\n1.0\n2.744606 0.000000 0.000000\n-1.372303 3.010588 -0.000000\n0.000000 0.000000 7.434965\nIr N\n2 4\ndirect\n0.728567 0.457129 0.250000 Ir\n0.271436 0.542871 0.749999 Ir\n1.002181 1.004358 0.414980 N\n-0.002178 -0.004357 0.585020 N\n-0.002178 -0.004357 0.914979 N\n1.002181 1.004358 0.085020 N\n",
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"volume": 61.43420789899258,
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},
{
"id": "jvasp-23725",
"created_at": "2022-09-04T14:37:34.960054Z",
"updated_at": "2022-09-04T14:37:34.960077Z",
"structure_string": "K2 Fe4 S6\n1.0\n5.146426 0.000000 -0.000000\n0.000000 6.760028 -1.417473\n-0.000000 -0.063617 6.906748\nK Fe S\n2 4 6\ndirect\n0.250000 0.325239 0.674761 K\n0.750001 0.674761 0.325239 K\n0.000000 0.852801 0.852802 Fe\n0.500000 0.147199 0.147199 Fe\n0.000000 0.147199 0.147199 Fe\n0.500000 0.852801 0.852802 Fe\n0.750001 0.175015 0.395933 S\n0.250000 0.824985 0.604068 S\n0.250000 0.395933 0.175015 S\n0.750001 0.112832 0.887168 S\n0.250000 0.887168 0.112832 S\n0.750001 0.604067 0.824985 S\n",
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"elements": [
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],
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"density": 3.4202546297199268,
"density_atomic": 0.050037200464160256,
"volume": 239.8215705252164,
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"formula_full": "K2 Fe4 S6",
"formula_reduced": "KFe2S3",
"formula_anonymous": "AB2C3",
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}
]
}