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{
"id": "jvasp-12791",
"created_at": "2022-09-04T14:37:10.846901Z",
"updated_at": "2022-09-04T14:37:10.846921Z",
"structure_string": "Sc8 Cu8 O20\n1.0\n3.231736 0.000000 0.000000\n0.000000 10.542983 0.000000\n0.000000 0.000000 12.103181\nSc Cu O\n8 8 20\ndirect\n0.718001 0.460503 0.669325 Sc\n0.781779 0.789357 0.999576 Sc\n0.218223 0.210643 0.499576 Sc\n0.718223 0.289357 0.999576 Sc\n0.281778 0.710643 0.499576 Sc\n0.782001 0.960503 0.669325 Sc\n0.218000 0.039497 0.169325 Sc\n0.282000 0.539496 0.169325 Sc\n0.851794 0.760358 0.278597 Cu\n0.344919 0.009661 0.890742 Cu\n0.655082 0.990339 0.390742 Cu\n0.155082 0.509661 0.890742 Cu\n0.844919 0.490339 0.390742 Cu\n0.351794 0.739641 0.778597 Cu\n0.648208 0.260359 0.278597 Cu\n0.148207 0.239641 0.778597 Cu\n0.784073 0.669024 0.135815 O\n0.215928 0.330976 0.635815 O\n0.272707 0.918835 0.033612 O\n0.287341 0.681923 0.934842 O\n0.727294 0.081164 0.533612 O\n0.227293 0.418835 0.033612 O\n0.772708 0.581164 0.533612 O\n0.717376 0.932464 0.234860 O\n0.282625 0.067536 0.734860 O\n0.782626 0.432464 0.234860 O\n0.284072 0.830975 0.635815 O\n0.217376 0.567536 0.734860 O\n0.790673 0.375257 0.834630 O\n0.290672 0.124743 0.334630 O\n0.709329 0.875257 0.834630 O\n0.787341 0.818076 0.434842 O\n0.212660 0.181923 0.934842 O\n0.712660 0.318077 0.434842 O\n0.209329 0.624743 0.334630 O\n0.715929 0.169024 0.135815 O\n",
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{
"id": "jvasp-46107",
"created_at": "2022-09-04T14:38:06.974300Z",
"updated_at": "2022-09-04T14:38:06.974315Z",
"structure_string": "Ba8 Zr2 O12\n1.0\n5.237327 3.023772 4.340025\n-5.237327 3.023772 4.340025\n0.000000 -6.047543 4.340025\nBa Zr O\n8 2 12\ndirect\n0.111254 0.750000 0.388745 Ba\n0.249999 0.611254 0.888745 Ba\n0.611254 0.888745 0.250000 Ba\n0.250000 0.250000 0.250000 Ba\n0.749999 0.749999 0.749999 Ba\n0.388745 0.111254 0.749999 Ba\n0.750000 0.388745 0.111254 Ba\n0.888745 0.249999 0.611254 Ba\n0.499999 0.499999 0.499999 Zr\n0.000000 0.000000 0.000000 Zr\n0.558225 0.226452 0.426133 O\n0.926133 0.726452 0.058225 O\n0.773547 0.573866 0.441774 O\n0.573866 0.441774 0.773547 O\n0.426133 0.558225 0.226452 O\n0.058225 0.926133 0.726452 O\n0.073866 0.273547 0.941774 O\n0.441774 0.773547 0.573866 O\n0.273547 0.941774 0.073866 O\n0.726452 0.058225 0.926133 O\n0.226452 0.426133 0.558225 O\n0.941774 0.073866 0.273547 O\n",
"nsites": 22,
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"elements": [
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"density": 5.931525820751433,
"density_atomic": 0.053348291483576574,
"volume": 412.38434049519213,
"volume_molar": 11.288347934917343,
"formula_full": "Ba8 Zr2 O12",
"formula_reduced": "Ba4ZrO6",
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{
"id": "jvasp-42983",
"created_at": "2022-09-04T14:37:27.202337Z",
"updated_at": "2022-09-04T14:37:27.202357Z",
"structure_string": "Na12 Co4 O12\n1.0\n0.000000 6.077555 -0.007087\n7.630060 0.000000 0.000000\n0.000000 -5.990251 -8.889366\nNa Co O\n12 4 12\ndirect\n0.609852 0.730962 0.727037 Na\n0.966759 0.842822 0.071681 Na\n0.201757 0.967047 0.456650 Na\n0.798244 0.467047 0.043350 Na\n0.390150 0.230962 0.772964 Na\n0.033242 0.342822 0.428320 Na\n0.966760 0.657178 0.571681 Na\n0.609852 0.769038 0.227036 Na\n0.201757 0.532953 0.956650 Na\n0.798245 0.032953 0.543351 Na\n0.033242 0.157178 0.928320 Na\n0.390149 0.269038 0.272964 Na\n0.711794 0.350701 0.644405 Co\n0.288208 0.850701 0.855596 Co\n0.711794 0.149299 0.144404 Co\n0.288207 0.649299 0.355596 Co\n0.750574 0.422188 0.814214 O\n0.437354 0.221977 0.509193 O\n0.981663 0.138077 0.123394 O\n0.018338 0.638077 0.376606 O\n0.562648 0.721977 0.990807 O\n0.249428 0.922188 0.685787 O\n0.750574 0.077812 0.314213 O\n0.437354 0.278023 0.009193 O\n0.981664 0.361923 0.623394 O\n0.018338 0.861923 0.876607 O\n0.562648 0.778023 0.490807 O\n0.249427 0.577812 0.185787 O\n",
"nsites": 28,
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"elements": [
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"Co",
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"density": 2.832095498765366,
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"volume": 412.5425700306396,
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"formula_full": "Na12 Co4 O12",
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"formula_anonymous": "AB3C3",
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{
"id": "jvasp-52226",
"created_at": "2022-09-04T14:36:56.593056Z",
"updated_at": "2022-09-04T14:36:56.593077Z",
"structure_string": "K4 I4 O8 F8\n1.0\n5.705548 0.000000 0.000000\n0.000000 8.639188 0.000000\n0.000000 0.000000 8.369901\nK I O F\n4 4 8 8\ndirect\n0.470355 0.265023 0.191517 K\n0.470355 0.765024 0.308483 K\n0.529645 0.265023 0.691517 K\n0.529645 0.765024 0.808483 K\n0.008687 0.020794 0.014162 I\n0.991314 0.520794 0.985838 I\n0.008687 0.520794 0.485838 I\n0.991314 0.020794 0.514162 I\n-0.109142 0.214635 0.024632 O\n0.850733 0.507698 0.792153 O\n0.850733 0.007698 0.707847 O\n-0.109142 0.714636 0.475368 O\n0.109142 0.214635 0.524632 O\n0.149268 0.507698 0.292153 O\n0.149268 0.007698 0.207847 O\n0.109142 0.714636 0.975368 O\n0.676355 0.594291 0.082211 F\n0.693797 0.934159 0.093052 F\n0.693797 0.434159 0.406948 F\n0.676355 0.094291 0.417790 F\n0.323645 0.594291 0.582210 F\n0.306203 0.934159 0.593052 F\n0.306203 0.434159 0.906948 F\n0.323645 0.094291 0.917790 F\n",
"nsites": 24,
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"elements": [
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"I",
"O",
"F"
],
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"density": 3.799509148129758,
"density_atomic": 0.05817288898141506,
"volume": 412.56331635287125,
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"formula_full": "K4 I4 O8 F8",
"formula_reduced": "KI(OF)2",
"formula_anonymous": "ABC2D2",
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"spacegroup": 29
},
{
"id": "jvasp-97004",
"created_at": "2022-09-04T14:36:11.091524Z",
"updated_at": "2022-09-04T14:36:11.091546Z",
"structure_string": "Rb6 Mn6 O12\n1.0\n6.541532 -0.000873 0.141080\n1.439716 7.394833 1.675665\n-0.017304 -0.003255 8.527656\nRb Mn O\n6 6 12\ndirect\n0.158407 0.113138 0.118500 Rb\n0.841594 0.886862 0.881501 Rb\n0.822737 0.873892 0.469489 Rb\n0.017450 0.456525 0.764726 Rb\n0.177264 0.126108 0.530512 Rb\n0.982551 0.543475 0.235275 Rb\n0.582860 0.319073 0.784851 Mn\n0.597617 0.320862 0.117515 Mn\n0.402384 0.679138 0.882487 Mn\n0.400211 0.674860 0.550143 Mn\n0.417141 0.680927 0.215150 Mn\n0.599790 0.325140 0.449859 Mn\n0.388918 0.384351 0.605041 O\n0.228000 0.779472 0.362784 O\n0.790492 0.236937 0.298398 O\n0.226687 0.770870 0.037246 O\n0.611083 0.615648 0.394960 O\n0.388106 0.381853 0.944818 O\n0.603218 0.628846 0.722180 O\n0.772001 0.220528 0.637217 O\n0.773314 0.229129 0.962755 O\n0.396783 0.371154 0.277821 O\n0.209509 0.763063 0.701604 O\n0.611895 0.618146 0.055183 O\n",
"nsites": 24,
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],
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"density_atomic": 0.058171002620619264,
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"formula_full": "Rb6 Mn6 O12",
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"spacegroup": 2
},
{
"id": "jvasp-98611",
"created_at": "2022-09-04T14:36:10.013711Z",
"updated_at": "2022-09-04T14:36:10.013731Z",
"structure_string": "Ga8 Fe8 O24\n1.0\n5.052611 0.000000 0.000000\n0.000000 8.735889 0.000000\n0.000000 0.000000 9.347316\nGa Fe O\n8 8 24\ndirect\n0.829706 0.849584 0.503213 Ga\n0.173372 0.846117 0.806847 Ga\n0.329706 0.650416 0.503213 Ga\n0.326628 0.346117 0.306847 Ga\n0.826628 0.153883 0.306847 Ga\n0.670294 0.349584 0.003213 Ga\n0.170294 0.150416 0.003213 Ga\n0.673372 0.653883 0.806847 Ga\n0.315730 0.664186 0.072481 Fe\n0.667656 0.043837 0.789236 Fe\n0.832344 0.543837 0.289236 Fe\n0.167656 0.456163 0.789236 Fe\n0.684270 0.335814 0.572481 Fe\n0.184270 0.164186 0.572481 Fe\n0.332344 0.956163 0.289236 Fe\n0.815730 0.835814 0.072481 Fe\n0.639394 0.676636 0.168827 O\n0.988147 0.670050 0.440759 O\n0.028665 0.013885 0.438088 O\n0.008372 0.311043 0.439342 O\n0.669880 -0.011194 0.197307 O\n0.829290 0.837062 0.703663 O\n0.508372 0.188957 0.439342 O\n0.488147 0.829950 0.440759 O\n0.860606 0.176636 0.668827 O\n0.971334 0.986115 0.938088 O\n0.329290 0.662938 0.703663 O\n0.471335 0.513885 0.938088 O\n0.169880 0.511194 0.197307 O\n0.330120 0.011194 0.697307 O\n0.830120 0.488806 0.697307 O\n0.139394 0.823364 0.168827 O\n0.670710 0.337062 0.203663 O\n0.528665 0.486115 0.438088 O\n0.011853 0.329950 0.940759 O\n0.491628 0.811043 0.939342 O\n0.170710 0.162938 0.203663 O\n0.511853 0.170050 0.940759 O\n0.360606 0.323364 0.668827 O\n-0.008372 0.688957 0.939342 O\n",
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"elements": [
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"density_atomic": 0.09695050955942004,
"volume": 412.58163759814363,
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"formula_full": "Ga8 Fe8 O24",
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"formula_anonymous": "ABC3",
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"spacegroup": 33
},
{
"id": "jvasp-111712",
"created_at": "2022-09-04T14:38:41.084333Z",
"updated_at": "2022-09-04T14:38:41.084370Z",
"structure_string": "Zr12 Fe12 C4\n1.0\n7.236857 0.000000 4.178202\n2.412285 6.822975 4.178202\n0.000000 0.000000 8.356404\nZr Fe C\n12 12 4\ndirect\n0.800202 0.800202 0.199798 Zr\n0.449799 0.050201 0.050201 Zr\n0.050202 0.449799 0.449798 Zr\n0.050202 0.449799 0.050201 Zr\n0.050201 0.050201 0.449798 Zr\n0.449799 0.449799 0.050201 Zr\n0.449799 0.050201 0.449798 Zr\n0.199799 0.800202 0.800200 Zr\n0.199799 0.800202 0.199798 Zr\n0.800202 0.199799 0.800201 Zr\n0.199799 0.199799 0.800201 Zr\n0.800202 0.199799 0.199798 Zr\n0.427813 0.427813 0.427812 Fe\n0.822188 0.822188 0.822186 Fe\n0.822188 0.822188 0.533436 Fe\n0.822188 0.533438 0.822186 Fe\n0.533438 0.822188 0.822186 Fe\n0.427813 0.427813 0.716562 Fe\n0.625000 0.125000 0.624999 Fe\n0.716563 0.427813 0.427812 Fe\n0.625000 0.625000 0.624999 Fe\n0.625000 0.625000 0.124999 Fe\n0.125000 0.625000 0.624999 Fe\n0.427813 0.716563 0.427812 Fe\n0.125000 0.125000 0.625000 C\n0.625000 0.125000 0.125000 C\n0.125000 0.625000 0.124999 C\n0.125000 0.125000 0.125000 C\n",
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"formula_full": "Zr12 Fe12 C4",
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{
"id": "jvasp-87310",
"created_at": "2022-09-04T14:35:59.230077Z",
"updated_at": "2022-09-04T14:35:59.230097Z",
"structure_string": "Ca4 B10 H4 Cl2 O20\n1.0\n11.470728 0.000000 -0.000103\n0.003282 5.680419 3.166268\n0.003282 -5.680419 3.166268\nCa B H Cl O\n4 10 4 2 20\ndirect\n0.502188 0.756530 0.253390 Ca\n0.002187 0.253390 0.756530 Ca\n0.777006 0.370836 0.321318 Ca\n0.277006 0.321317 0.370836 Ca\n0.061599 0.803268 0.291809 B\n0.561599 0.291809 0.803268 B\n0.336950 0.251090 0.779289 B\n0.836950 0.779290 0.251090 B\n0.225500 0.639353 0.013688 B\n0.725500 0.013688 0.639353 B\n0.271901 0.922328 0.854014 B\n0.771901 0.854014 0.922329 B\n0.264457 0.852308 0.450232 B\n0.764457 0.450233 0.852309 B\n0.512538 0.715088 0.783604 H\n0.012538 0.783603 0.715087 H\n0.543083 -0.009537 -0.046901 H\n0.043083 -0.046902 -0.009537 H\n0.026911 0.393296 0.411543 Cl\n0.526911 0.411543 0.393296 Cl\n0.502587 0.856262 0.949722 O\n0.095912 0.627945 0.061091 O\n0.595912 0.061091 0.627946 O\n0.240856 0.876056 0.028311 O\n0.740856 0.028311 0.876057 O\n0.254829 0.427885 0.784190 O\n0.754829 0.784190 0.427885 O\n0.450298 0.368431 0.872204 O\n0.950298 0.872204 0.368431 O\n0.292833 0.161915 0.935813 O\n0.293239 0.654538 0.212072 O\n0.793238 0.212072 0.654538 O\n0.143723 0.941850 0.466893 O\n0.643723 0.466893 0.941850 O\n0.347709 0.051643 0.524487 O\n0.847709 0.524487 0.051644 O\n0.274592 0.752322 0.611203 O\n0.774592 0.611203 0.752322 O\n0.792833 0.935813 0.161915 O\n0.002587 0.949722 0.856262 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "Ca4 B10 H4 Cl2 O20",
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},
{
"id": "jvasp-59054",
"created_at": "2022-09-04T14:38:35.024708Z",
"updated_at": "2022-09-04T14:38:35.024739Z",
"structure_string": "Th4 Au2 F22\n1.0\n5.908813 0.000000 2.333092\n2.954406 8.059581 1.166546\n-0.005533 0.000000 8.662919\nTh Au F\n4 2 22\ndirect\n0.855626 0.500000 0.788748 Th\n0.355626 0.788748 0.500000 Th\n0.144375 0.500000 0.211252 Th\n0.644375 0.211252 0.500000 Th\n0.000000 0.000000 0.000000 Au\n0.500000 -0.000000 -0.000000 Au\n0.868536 0.022929 0.239999 F\n0.891465 0.239999 0.977071 F\n0.056416 0.693585 0.693585 F\n0.750000 0.306415 0.693585 F\n0.750000 0.693585 0.306415 F\n0.443585 0.306415 0.306415 F\n0.943585 0.306415 0.306415 F\n0.250001 0.693585 0.306415 F\n0.391465 0.977071 0.240000 F\n0.500000 0.500000 0.000000 F\n0.500000 -0.000000 0.500000 F\n0.000000 -0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n0.500000 0.500000 0.500000 F\n0.000001 0.500000 0.500000 F\n0.131465 0.977071 0.760001 F\n0.108536 0.760001 0.022929 F\n0.368536 0.239999 0.022929 F\n0.631465 0.760001 0.977071 F\n0.608535 0.022929 0.760001 F\n0.556416 0.693585 0.693585 F\n0.250000 0.306415 0.693585 F\n",
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"formula_full": "Th4 Au2 F22",
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"spacegroup": 140
},
{
"id": "jvasp-101798",
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