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{
"id": "jvasp-22211",
"created_at": "2022-09-04T14:37:35.346262Z",
"updated_at": "2022-09-04T14:37:35.346284Z",
"structure_string": "Ho4 Ge4 Os2\n1.0\n4.164320 -0.000000 0.998256\n1.993189 5.348193 0.870278\n-0.003156 0.014324 9.198222\nHo Ge Os\n4 4 2\ndirect\n0.816407 0.251545 0.115642 Ho\n0.003863 0.667145 0.325129 Ho\n0.183593 0.748453 0.884359 Ho\n0.996137 0.332853 0.674872 Ho\n0.483442 0.156022 0.877091 Ge\n0.357979 0.722944 0.561098 Ge\n0.516557 0.843976 0.122910 Ge\n0.642021 0.277055 0.438903 Ge\n0.729117 0.906490 0.635274 Os\n0.270883 0.093509 0.364726 Os\n",
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{
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"updated_at": "2022-09-04T14:37:35.608663Z",
"structure_string": "K1 Cu2 P2 H3 O8 F2\n1.0\n4.584763 -0.039240 3.191494\n-3.677356 6.875089 0.000000\n-4.584763 0.039240 3.191494\nK Cu P H O F\n1 2 2 3 8 2\ndirect\n0.000000 0.000000 0.000000 K\n-0.000000 0.500000 0.500000 Cu\n0.499999 0.500000 0.000000 Cu\n0.566557 0.764147 0.433442 P\n0.433441 0.235853 0.566557 P\n-0.000000 0.500000 0.000000 H\n0.199461 0.713743 0.800537 H\n0.800537 0.286257 0.199462 H\n0.151614 0.570711 0.848385 O\n0.848384 0.429289 0.151614 O\n0.331339 0.267664 0.265130 O\n0.734869 0.267664 0.668659 O\n0.687456 0.684399 0.312543 O\n0.265129 0.732336 0.331340 O\n0.312543 0.315601 0.687456 O\n0.668659 0.732336 0.734869 O\n0.686886 0.001207 0.313112 F\n0.313112 -0.001207 0.686886 F\n",
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],
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"density_atomic": 0.08987646817986046,
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"volume_molar": 6.700464406265402,
"formula_full": "K1 Cu2 P2 H3 O8 F2",
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{
"id": "jvasp-35514",
"created_at": "2022-09-04T14:37:35.773960Z",
"updated_at": "2022-09-04T14:37:35.773969Z",
"structure_string": "Fe1 Ni2 Se4\n1.0\n-0.000000 3.606763 0.000000\n0.034224 0.000000 6.187682\n5.212970 -1.803381 -2.924341\nFe Ni Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.263404 0.289641 0.526808 Ni\n0.736595 0.710359 0.473191 Ni\n0.114344 0.448427 0.228687 Se\n0.885655 0.551572 0.771312 Se\n0.369085 0.026635 0.738171 Se\n0.630914 0.973365 0.261828 Se\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.958978338063974,
"density_atomic": 0.05998211914583141,
"volume": 116.70144535876206,
"volume_molar": 10.03989329779877,
"formula_full": "Fe1 Ni2 Se4",
"formula_reduced": "Fe(NiSe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.765316252380953,
"spacegroup": 12
},
{
"id": "jvasp-35372",
"created_at": "2022-09-04T14:37:35.646606Z",
"updated_at": "2022-09-04T14:37:35.646631Z",
"structure_string": "Te4 Rh3\n1.0\n0.000000 -4.025955 -0.000000\n-5.683419 2.012978 3.209277\n-0.018538 -0.000000 -6.905381\nTe Rh\n4 3\ndirect\n0.879921 0.759841 0.544642 Te\n0.120080 0.240160 0.455357 Te\n0.633880 0.267760 0.978413 Te\n0.366121 0.732241 0.021587 Te\n0.736604 0.473208 0.719378 Rh\n0.263397 0.526792 0.280622 Rh\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 7,
"nelements": 2,
"elements": [
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"chemical_system": "Rh-Te",
"density": 8.595490869451647,
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"volume": 158.24284720965932,
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"formula_full": "Te4 Rh3",
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"formula_anonymous": "A3B4",
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"spacegroup": 12
},
{
"id": "jvasp-23728",
"created_at": "2022-09-04T14:37:35.987490Z",
"updated_at": "2022-09-04T14:37:35.987519Z",
"structure_string": "Sm4 Ge4 Ru2\n1.0\n4.201282 0.000000 0.995420\n2.038839 5.499623 0.758552\n-0.009629 -0.024593 9.404344\nSm Ge Ru\n4 4 2\ndirect\n0.315666 0.258596 0.110070 Sm\n0.684333 0.741404 0.889929 Sm\n0.497263 0.331651 0.673822 Sm\n0.502736 0.668349 0.326177 Sm\n0.009581 0.854794 0.126043 Ge\n0.990418 0.145206 0.873956 Ge\n0.849683 0.733272 0.567363 Ge\n0.150317 0.266728 0.432637 Ge\n0.225178 0.923575 0.626067 Ru\n0.774821 0.076425 0.373932 Ru\n",
"nsites": 10,
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"elements": [
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],
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"density": 8.358272333765187,
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"formula_full": "Sm4 Ge4 Ru2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "jvasp-56635",
"created_at": "2022-09-04T14:37:36.050463Z",
"updated_at": "2022-09-04T14:37:36.050484Z",
"structure_string": "Na1 Fe1 Se2 O8\n1.0\n4.968414 -0.039948 0.160245\n1.918548 4.583221 0.160245\n-0.018049 -0.011907 7.047957\nNa Fe Se O\n1 1 2 8\ndirect\n0.000000 -0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Fe\n0.365592 0.365591 0.769963 Se\n0.634408 0.634407 0.230039 Se\n0.763067 0.267512 0.210722 O\n0.284398 0.284397 0.562280 O\n0.236933 0.732487 0.789280 O\n0.267513 0.763067 0.210722 O\n0.763079 0.763078 0.039044 O\n0.732487 0.236932 0.789280 O\n0.236921 0.236920 0.960958 O\n0.715602 0.715601 0.437722 O\n",
"nsites": 12,
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"elements": [
"Na",
"Fe",
"Se",
"O"
],
"chemical_system": "Fe-Na-O-Se",
"density": 3.7608111286093626,
"density_atomic": 0.07451065958676235,
"volume": 161.050782083426,
"volume_molar": 8.082253993453978,
"formula_full": "Na1 Fe1 Se2 O8",
"formula_reduced": "NaFe(SeO4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 12
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{
"id": "jvasp-35367",
"created_at": "2022-09-04T14:37:36.134142Z",
"updated_at": "2022-09-04T14:37:36.134167Z",
"structure_string": "Cr2 Ni1 Se4\n1.0\n0.000000 3.612313 0.000000\n0.040679 0.000000 6.276854\n5.613444 -1.806156 -2.998882\nCr Ni Se\n2 1 4\ndirect\n0.259138 0.279524 0.518279 Cr\n0.740860 0.720475 0.481720 Cr\n0.000000 0.000000 0.000000 Ni\n0.116975 0.450362 0.233950 Se\n0.883023 0.549638 0.766049 Se\n0.368060 0.026320 0.736122 Se\n0.631938 0.973679 0.263877 Se\n",
"nsites": 7,
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"elements": [
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"Ni",
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],
"chemical_system": "Cr-Ni-Se",
"density": 6.221519117701097,
"density_atomic": 0.054807526946400224,
"volume": 127.71968359101017,
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"formula_full": "Cr2 Ni1 Se4",
"formula_reduced": "Cr2NiSe4",
"formula_anonymous": "AB2C4",
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"spacegroup": 12
},
{
"id": "jvasp-5158",
"created_at": "2022-09-04T14:37:36.421051Z",
"updated_at": "2022-09-04T14:37:36.421071Z",
"structure_string": "Mo2 Cl6\n1.0\n5.650047 0.038249 -0.923992\n-2.667817 4.980688 -0.923992\n0.031422 0.052883 6.340648\nMo Cl\n2 6\ndirect\n0.133397 0.866603 0.000000 Mo\n0.866603 0.133398 0.000000 Mo\n0.254874 0.254874 0.281278 Cl\n0.745126 0.745126 0.718723 Cl\n0.092055 0.432442 0.780162 Cl\n0.567557 0.907944 0.219838 Cl\n0.907944 0.567558 0.219838 Cl\n0.432442 0.092056 0.780163 Cl\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.7401948374564995,
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"volume": 179.62988947525403,
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"formula_full": "Mo2 Cl6",
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"formula_anonymous": "AB3",
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},
{
"id": "jvasp-30989",
"created_at": "2022-09-04T14:37:36.389076Z",
"updated_at": "2022-09-04T14:37:36.389101Z",
"structure_string": "Er4 Fe2 Si4\n1.0\n4.004926 0.000000 0.949573\n1.943987 5.178133 0.721413\n0.007040 -0.055933 8.890700\nEr Fe Si\n4 2 4\ndirect\n0.188312 0.731195 0.892182 Er\n0.811690 0.268805 0.107817 Er\n0.998822 0.330532 0.671826 Er\n0.001180 0.669468 0.328173 Er\n0.728381 0.918569 0.624671 Fe\n0.271620 0.081431 0.375328 Fe\n0.497583 0.131782 0.873051 Si\n0.502418 0.868218 0.126948 Si\n0.345835 0.743596 0.564736 Si\n0.654167 0.256404 0.435263 Si\n",
"nsites": 10,
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"elements": [
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],
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"density": 8.042185123100396,
"density_atomic": 0.054230104366101234,
"volume": 184.399423841989,
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"formula_full": "Er4 Fe2 Si4",
"formula_reduced": "Er2FeSi2",
"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "jvasp-22216",
"created_at": "2022-09-04T14:37:36.404704Z",
"updated_at": "2022-09-04T14:37:36.404729Z",
"structure_string": "Na4 U2 S6\n1.0\n6.791484 0.001361 -1.151240\n-3.685708 5.704367 -1.151240\n0.011571 0.021259 6.967761\nNa U S\n4 2 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.840640 0.159359 0.500000 Na\n0.159359 0.840641 0.500000 Na\n0.667184 0.332815 -0.000000 U\n0.332815 0.667185 0.000000 U\n0.724340 0.724341 0.230587 S\n0.922848 0.569220 0.769914 S\n0.569219 0.922849 0.769915 S\n0.275659 0.275660 0.769412 S\n0.077151 0.430781 0.230085 S\n0.430780 0.077151 0.230085 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.671315025546719,
"density_atomic": 0.04439410016044741,
"volume": 270.30618835904033,
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"formula_full": "Na4 U2 S6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 12
},
{
"id": "jvasp-24818",
"created_at": "2022-09-04T14:37:37.005292Z",
"updated_at": "2022-09-04T14:37:37.005324Z",
"structure_string": "Ca4 Fe2 N4\n1.0\n4.586752 0.000000 1.843389\n1.650054 5.107855 2.522420\n0.047605 0.065926 6.509661\nCa Fe N\n4 2 4\ndirect\n0.680802 0.245513 0.392883 Ca\n0.319197 0.754488 0.607117 Ca\n0.037939 0.697606 0.226515 Ca\n0.962060 0.302395 0.773485 Ca\n0.373058 0.125600 0.128284 Fe\n0.626941 0.874402 0.871715 Fe\n0.190561 0.239026 0.379853 N\n0.809438 0.760976 0.620147 N\n0.480599 0.237749 0.801054 N\n0.519400 0.762253 0.198946 N\n",
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],
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"volume": 151.5009033673626,
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"formula_full": "Ca4 Fe2 N4",
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"spacegroup": 12
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{
"id": "jvasp-52766",
"created_at": "2022-09-04T14:37:36.923628Z",
"updated_at": "2022-09-04T14:37:36.923649Z",
"structure_string": "Li1 Mn3 Al2 H6 O12\n1.0\n5.030389 -0.037320 0.010987\n-2.482786 4.375112 0.010761\n-0.869362 -1.479678 9.465502\nLi Mn Al H O\n1 3 2 6 12\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.666599 0.333401 0.000000 Mn\n0.333400 0.666599 0.000000 Mn\n0.166668 0.833332 0.500000 Al\n0.833332 0.166667 0.500000 Al\n0.569583 0.917417 0.708940 H\n0.917422 0.569584 0.708941 H\n0.221830 0.221829 0.708930 H\n0.430416 0.082582 0.291060 H\n0.778170 0.778170 0.291070 H\n0.082577 0.430415 0.291059 H\n0.299047 0.299046 0.897397 O\n0.823732 0.823731 0.394981 O\n0.700952 0.700953 0.102603 O\n0.465032 0.106321 0.394972 O\n0.367495 0.034040 0.102584 O\n0.106319 0.465031 0.394973 O\n0.034039 0.367495 0.102584 O\n0.965961 0.632504 0.897416 O\n0.893680 0.534968 0.605027 O\n0.632504 0.965959 0.897416 O\n0.534967 0.893678 0.605028 O\n0.176268 0.176268 0.605019 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.389419124499057,
"density_atomic": 0.11560292990429566,
"volume": 207.60719490300903,
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"formula_full": "Li1 Mn3 Al2 H6 O12",
"formula_reduced": "LiMn3Al2(HO2)6",
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}
]
}