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{
"id": "jvasp-119725",
"created_at": "2022-09-04T14:38:50.465405Z",
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"structure_string": "Li7 Fe1 O5 F1\n1.0\n4.761097 -0.015977 -2.463770\n-2.759799 4.663778 -0.045167\n0.071315 0.050203 5.659814\nLi Fe O F\n7 1 5 1\ndirect\n0.525223 0.117854 0.177102 Li\n0.896726 0.768268 0.387252 Li\n0.737243 0.486312 0.686735 Li\n0.195802 0.470001 0.319421 Li\n0.129697 0.222806 0.658560 Li\n0.441182 0.931738 0.643073 Li\n0.308271 0.639868 0.970251 Li\n0.943125 0.952849 0.990227 Fe\n0.875709 0.074566 0.252772 O\n0.890199 0.231184 0.817358 O\n0.494785 0.614743 0.752452 O\n0.177795 0.809074 0.246406 O\n0.133554 0.896918 0.789890 O\n0.530382 0.441705 0.293659 F\n",
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{
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"structure_string": "Li4 Mn3 Co1 O8\n1.0\n4.967984 0.019784 2.929327\n1.682844 4.674323 2.929327\n0.028031 0.019784 5.767239\nLi Mn Co O\n4 3 1 8\ndirect\n0.499999 0.499999 0.500002 Li\n-0.000000 0.500000 0.000001 Li\n0.500000 -0.000000 0.000001 Li\n0.000000 -0.000000 0.500000 Li\n0.500000 -0.000001 0.500001 Mn\n-0.000000 0.499999 0.500001 Mn\n0.499999 0.499999 0.000001 Mn\n0.000000 0.000000 0.000000 Co\n0.256804 0.256804 0.256805 O\n0.755912 0.262693 0.755915 O\n0.262694 0.755911 0.755914 O\n0.755912 0.755911 0.262696 O\n0.743195 0.743194 0.743198 O\n0.244087 0.737305 0.244088 O\n0.737305 0.244086 0.244089 O\n0.244087 0.244086 0.737307 O\n",
"nsites": 16,
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"formula_full": "Li4 Mn3 Co1 O8",
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"formula_anonymous": "AB3C4D8",
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{
"id": "jvasp-116891",
"created_at": "2022-09-04T14:38:45.293209Z",
"updated_at": "2022-09-04T14:38:45.293229Z",
"structure_string": "Li4 Ti2 Fe6 O16\n1.0\n5.652902 -0.000000 0.000000\n-2.826451 4.895557 0.000000\n-0.000000 -0.000000 9.344248\nLi Ti Fe O\n4 2 6 16\ndirect\n0.333334 0.666667 0.893984 Li\n0.000000 0.000000 0.995946 Li\n0.000000 0.000000 0.495946 Li\n0.666667 0.333334 0.393984 Li\n0.333334 0.666667 0.496101 Ti\n0.666667 0.333334 0.996101 Ti\n0.826420 0.173580 0.715399 Fe\n0.826420 0.652840 0.715399 Fe\n0.347160 0.173580 0.715399 Fe\n0.173580 0.347161 0.215399 Fe\n0.173581 0.826420 0.215399 Fe\n0.652840 0.826420 0.215399 Fe\n0.329940 0.164969 0.100528 O\n0.835031 0.670061 0.100528 O\n0.666667 0.333334 0.602082 O\n0.517462 0.034924 0.837685 O\n0.517462 0.482538 0.837685 O\n0.670060 0.835031 0.600528 O\n0.482538 0.517462 0.337685 O\n0.034924 0.517462 0.337685 O\n0.164969 0.329940 0.600528 O\n0.000000 0.000000 0.806087 O\n0.000000 0.000000 0.306087 O\n0.333334 0.666667 0.102082 O\n0.965076 0.482538 0.837685 O\n0.164970 0.835031 0.600528 O\n0.482538 0.965076 0.337685 O\n0.835030 0.164969 0.100528 O\n",
"nsites": 28,
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],
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"volume": 258.59369054651364,
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"formula_full": "Li4 Ti2 Fe6 O16",
"formula_reduced": "Li2TiFe3O8",
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},
{
"id": "jvasp-112196",
"created_at": "2022-09-04T14:38:45.813416Z",
"updated_at": "2022-09-04T14:38:45.813427Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n4.019901 0.110565 0.402712\n0.895008 4.249393 0.273169\n-0.085899 0.083105 13.094470\nCd H C O\n1 14 9 4\ndirect\n0.960363 0.093518 0.813894 Cd\n0.548927 0.171730 0.451171 H\n0.224701 0.769371 0.169128 H\n0.661677 0.718288 0.126766 H\n0.403143 0.715105 0.362869 H\n0.832440 0.666244 0.313927 H\n0.970108 0.116009 0.395295 H\n0.030929 0.591384 0.489706 H\n0.207748 0.271967 0.084499 H\n0.645560 0.206396 0.046651 H\n0.358022 0.243746 0.268261 H\n0.790333 0.186311 0.222931 H\n0.403944 0.819866 0.547618 H\n0.402274 0.461027 0.619053 H\n0.011441 0.244826 0.565270 H\n0.325087 0.570972 0.961015 C\n0.415006 0.394601 0.062229 C\n0.461366 0.589461 0.150586 C\n0.560537 0.371320 0.245060 C\n0.859995 0.437161 0.518287 C\n0.750461 0.297731 0.425972 C\n0.565220 0.619682 0.588556 C\n0.675341 0.743007 0.681683 C\n0.632968 0.535628 0.337405 C\n0.110337 0.841502 0.963044 O\n0.936344 0.588205 0.725935 O\n0.510644 0.013307 0.714537 O\n0.450052 0.438584 0.877841 O\n",
"nsites": 28,
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"formula_full": "Cd1 H14 C9 O4",
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"formula_anonymous": "AB4C9D14",
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"spacegroup": 1
},
{
"id": "jvasp-102436",
"created_at": "2022-09-04T14:38:45.365272Z",
"updated_at": "2022-09-04T14:38:45.365290Z",
"structure_string": "Li2 Mn1 Co1 O4\n1.0\n3.680911 0.120262 -3.463191\n-0.607049 3.632500 -3.463191\n-0.098506 -0.120262 5.053028\nLi Mn Co O\n2 1 1 4\ndirect\n0.249999 0.750000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.749999 0.250000 0.500000 Co\n0.519949 0.019950 0.500000 O\n0.227164 0.227164 -0.000000 O\n0.980049 0.480050 0.500000 O\n0.772836 0.772836 -0.000001 O\n",
"nsites": 8,
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"density_atomic": 0.12317470835409176,
"volume": 64.94839814844381,
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"formula_full": "Li2 Mn1 Co1 O4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 119
},
{
"id": "jvasp-119072",
"created_at": "2022-09-04T14:38:50.667867Z",
"updated_at": "2022-09-04T14:38:50.667895Z",
"structure_string": "Tb1 Mn4 Cu3 O12\n1.0\n5.923928 -0.000000 -2.094425\n-2.961964 5.130272 -2.094425\n-0.000000 -0.000000 6.283275\nTb Mn Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000001 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.475476 0.177631 0.297845 O\n0.524525 0.822369 0.702155 O\n0.297845 0.120214 0.822369 O\n0.702156 0.879785 0.177632 O\n0.297845 0.475476 0.177631 O\n0.177631 0.297845 0.475476 O\n0.822370 0.297845 0.120215 O\n0.177631 0.702155 0.879786 O\n0.120215 0.822369 0.297846 O\n0.822370 0.702155 0.524525 O\n0.702155 0.524524 0.822370 O\n0.879786 0.177631 0.702155 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Tb1 Mn4 Cu3 O12",
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},
{
"id": "jvasp-117240",
"created_at": "2022-09-04T14:38:49.871465Z",
"updated_at": "2022-09-04T14:38:49.871494Z",
"structure_string": "Mg2 Ga2 Mo2 S8\n1.0\n6.396804 0.000128 3.668107\n2.010174 5.938516 3.906019\n0.017665 0.303875 7.380215\nMg Ga Mo S\n2 2 2 8\ndirect\n0.861795 0.888204 0.888185 Mg\n0.109670 0.140287 0.140294 Mg\n0.504052 0.486924 0.486924 Ga\n0.022137 0.486917 0.486917 Ga\n0.497546 0.551992 -0.047083 Mo\n0.497548 -0.047087 0.551998 Mo\n0.780852 0.729821 0.729841 S\n0.273916 0.222548 0.729648 S\n0.273883 0.729651 0.222571 S\n0.707834 0.261726 0.261742 S\n0.721310 0.298212 0.759198 S\n0.259483 0.729861 0.729829 S\n0.268680 0.261733 0.261722 S\n0.721291 0.759219 0.298213 S\n",
"nsites": 14,
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"density": 3.84848178233746,
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"volume": 274.61739770275386,
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},
{
"id": "jvasp-112179",
"created_at": "2022-09-04T14:38:45.813101Z",
"updated_at": "2022-09-04T14:38:45.813133Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.801988 -0.090769 -0.679527\n-1.033444 4.143239 -0.014777\n-0.484409 0.013960 11.781195\nCd H C O\n1 10 7 4\ndirect\n0.245282 0.228645 0.807936 Cd\n0.603463 0.555512 0.409175 H\n0.418876 0.539928 0.182586 H\n0.961778 0.448322 0.199745 H\n0.109476 -0.004938 0.308722 H\n0.569430 0.066579 0.297315 H\n0.324348 0.038934 0.074528 H\n0.866025 0.938645 0.092726 H\n0.833597 0.052819 0.533799 H\n0.401524 0.119580 0.513450 H\n0.148263 0.510832 0.422919 H\n0.482481 0.784933 0.637854 C\n0.541675 0.923711 0.522759 C\n0.401837 0.691861 0.414813 C\n0.323213 0.871531 0.303246 C\n0.198850 0.650474 0.192509 C\n0.092773 0.836114 0.084010 C\n0.960095 0.620276 0.973667 C\n0.697970 0.365643 0.971095 O\n0.631681 0.975184 0.730308 O\n0.273805 0.503532 0.639902 O\n0.116817 0.693703 0.887729 O\n",
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{
"id": "jvasp-112985",
"created_at": "2022-09-04T14:38:45.251639Z",
"updated_at": "2022-09-04T14:38:45.251664Z",
"structure_string": "K8 Mo4 S12 O4\n1.0\n7.018768 -0.000000 0.000000\n0.000000 9.053790 0.000000\n-0.000000 -0.000000 11.190742\nK Mo S O\n8 4 12 4\ndirect\n0.250000 0.450473 0.190738 K\n0.250000 0.950473 0.309262 K\n0.750000 0.549527 0.809262 K\n0.750000 0.049527 0.690738 K\n0.250000 0.157774 0.873583 K\n0.250000 0.657774 0.626417 K\n0.750000 0.842226 0.126417 K\n0.750000 0.342226 0.373583 K\n0.750000 0.260353 0.044558 Mo\n0.750000 0.760353 0.455442 Mo\n0.250000 0.239647 0.544557 Mo\n0.250000 0.739647 0.955442 Mo\n0.497108 0.151270 0.122283 S\n0.502892 0.848730 0.877717 S\n-0.002892 0.348730 0.622283 S\n0.002892 0.151270 0.122283 S\n0.497108 0.651270 0.377717 S\n0.002892 0.651270 0.377717 S\n0.250000 0.504799 0.900713 S\n0.502892 0.348730 0.622283 S\n0.750000 0.495201 0.099286 S\n0.750000 0.995201 0.400714 S\n0.250000 0.004799 0.599286 S\n-0.002892 0.848730 0.877717 S\n0.750000 0.744253 0.611294 O\n0.250000 0.255747 0.388706 O\n0.250000 0.755747 0.111294 O\n0.750000 0.244253 0.888706 O\n",
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],
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"formula_full": "K8 Mo4 S12 O4",
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{
"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",
"nsites": 10,
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],
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"volume": 156.8488557039183,
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"formula_full": "Nd2 P2 Os4 C2",
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},
{
"id": "jvasp-110260",
"created_at": "2022-09-04T14:38:45.258303Z",
"updated_at": "2022-09-04T14:38:45.258340Z",
"structure_string": "Er2 U1 S3 O2\n1.0\n3.697763 -0.022285 -10.120938\n-0.136718 3.695302 -10.120938\n0.021605 0.022285 10.775267\nEr U S O\n2 1 3 2\ndirect\n0.497850 0.497851 -0.000000 Er\n0.811879 0.811880 -0.000001 Er\n0.189401 0.189402 -0.000000 U\n0.628162 0.628164 -0.000001 S\n0.370409 0.370410 -0.000000 S\n0.005125 0.005125 -0.000000 S\n0.748584 0.248585 0.500000 O\n0.248584 0.748584 0.499999 O\n",
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],
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},
{
"id": "jvasp-111482",
"created_at": "2022-09-04T14:38:40.790075Z",
"updated_at": "2022-09-04T14:38:40.790107Z",
"structure_string": "Zn1 Cr4 Cd1 Se8\n1.0\n6.552737 0.000000 3.783224\n2.184245 6.177979 3.783224\n0.000000 0.000000 7.566449\nZn Cr Cd Se\n1 4 1 8\ndirect\n0.500001 0.500000 0.499999 Zn\n0.623879 0.125374 0.125374 Cr\n0.125375 0.623878 0.125374 Cr\n0.125374 0.125374 0.623878 Cr\n0.125374 0.125374 0.125374 Cr\n0.750001 0.750000 0.749999 Cd\n0.329885 0.890038 0.890037 Se\n0.890039 0.329884 0.890037 Se\n0.890039 0.890038 0.329883 Se\n0.890039 0.890038 0.890037 Se\n0.906073 0.364642 0.364641 Se\n0.364643 0.906072 0.364641 Se\n0.364643 0.364642 0.906072 Se\n0.364643 0.364642 0.364642 Se\n",
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}
]
}