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{
"id": "jvasp-47567",
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"structure_string": "Li4 Cr2 Co4 O12\n1.0\n4.925396 0.014593 0.000000\n2.462823 4.280208 0.000000\n0.000000 0.000000 9.781134\nLi Cr Co O\n4 2 4 12\ndirect\n0.500000 0.161576 0.750000 Li\n0.500000 0.338423 0.250000 Li\n0.500000 0.661577 0.750000 Li\n0.500000 0.838424 0.250000 Li\n0.000000 0.000000 0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.329251 0.335375 0.000000 Co\n0.329251 0.835375 0.500000 Co\n0.670749 0.164625 0.500000 Co\n0.670749 0.664625 0.000000 Co\n0.657991 0.338939 0.894852 O\n0.657991 0.003070 0.105147 O\n0.342010 0.661061 0.105147 O\n0.342010 0.496930 0.605147 O\n0.342010 0.161060 0.394852 O\n-0.000000 0.164764 0.600076 O\n0.342009 0.996930 0.894852 O\n-0.000001 0.664764 0.899923 O\n-0.000000 0.335236 0.100076 O\n0.657990 0.503070 0.394852 O\n-0.000001 0.835236 0.399924 O\n0.657990 0.838939 0.605147 O\n",
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{
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"structure_string": "Li4 Ti4 Co2 O12\n1.0\n5.161769 -0.045473 0.000000\n2.528481 4.394316 -0.000000\n0.000000 -0.000000 10.277608\nLi Ti Co O\n4 4 2 12\ndirect\n0.500000 0.169323 0.750000 Li\n0.500000 0.330678 0.250000 Li\n0.499999 0.669324 0.750000 Li\n0.499999 0.830678 0.250000 Li\n0.323729 0.338136 0.000000 Ti\n0.323729 0.838136 0.500000 Ti\n0.676270 0.161865 0.500000 Ti\n0.676270 0.661866 0.000000 Ti\n0.000000 0.000000 0.000000 Co\n-0.000000 0.500000 0.500000 Co\n0.632275 0.363145 0.890286 O\n0.632275 0.004580 0.109714 O\n0.367724 0.636856 0.109714 O\n0.367724 0.495421 0.609714 O\n0.367725 0.136856 0.390286 O\n-0.000000 0.158628 0.598746 O\n0.367724 0.995422 0.890286 O\n-0.000000 0.658628 0.901255 O\n-0.000000 0.341373 0.098745 O\n0.632275 0.504580 0.390286 O\n-0.000001 0.841373 0.401255 O\n0.632274 0.863146 0.609714 O\n",
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{
"id": "jvasp-47554",
"created_at": "2022-09-04T14:36:59.988701Z",
"updated_at": "2022-09-04T14:36:59.988730Z",
"structure_string": "Li4 Ti2 Co4 O12\n1.0\n4.934235 0.012740 0.000000\n2.465618 4.285066 0.000000\n0.000000 0.000000 9.904242\nLi Ti Co O\n4 2 4 12\ndirect\n0.500000 0.164922 0.750000 Li\n0.500000 0.335079 0.250000 Li\n0.500000 0.664922 0.750000 Li\n0.500000 0.835079 0.250000 Li\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.500001 0.500000 Ti\n0.329164 0.335418 0.000000 Co\n0.329164 0.835419 0.500000 Co\n0.670837 0.164582 0.500000 Co\n0.670836 0.664583 0.000000 Co\n0.654847 0.342586 0.893158 O\n0.654847 0.002566 0.106842 O\n0.345153 0.657415 0.106842 O\n0.345153 0.497434 0.606841 O\n0.345154 0.157414 0.393158 O\n-0.000000 0.159823 0.603499 O\n0.345153 0.997435 0.893158 O\n-0.000000 0.659823 0.896501 O\n-0.000000 0.340178 0.103499 O\n0.654847 0.502567 0.393158 O\n-0.000000 0.840178 0.396501 O\n0.654847 0.842587 0.606841 O\n",
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{
"id": "jvasp-49810",
"created_at": "2022-09-04T14:37:02.167922Z",
"updated_at": "2022-09-04T14:37:02.167943Z",
"structure_string": "Li4 Ti2 B4 O12\n1.0\n5.045857 -0.090064 -0.007278\n0.159476 5.902750 -0.061539\n0.351706 1.951663 7.892020\nLi Ti B O\n4 2 4 12\ndirect\n0.336014 0.676449 0.606739 Li\n0.170294 0.490607 0.203697 Li\n0.860242 0.488752 0.784776 Li\n0.694526 0.302919 0.381720 Li\n0.360895 -0.001470 0.245201 Ti\n0.669656 -0.019168 0.743251 Ti\n0.849244 0.831500 0.434682 B\n0.363786 0.307146 0.898592 B\n0.666763 0.672224 0.089860 B\n0.181303 0.147859 0.553771 B\n0.909924 0.170526 0.582691 O\n0.302656 0.248794 0.401452 O\n0.807373 0.538510 0.208403 O\n0.613572 0.214471 0.860799 O\n0.416979 0.764896 0.127650 O\n0.319360 -0.008189 0.677916 O\n0.727888 0.730566 0.586999 O\n0.120626 0.808840 0.405757 O\n0.747753 0.728556 0.917334 O\n0.282806 0.250811 0.071119 O\n0.223171 0.440856 0.780053 O\n0.711194 0.987549 0.310534 O\n",
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{
"id": "jvasp-51753",
"created_at": "2022-09-04T14:37:00.058693Z",
"updated_at": "2022-09-04T14:37:00.058721Z",
"structure_string": "Al4 Ge2 H4 O12\n1.0\n2.496927 4.245657 -0.977912\n-2.496927 4.245657 0.977912\n0.021409 0.000000 9.470470\nAl Ge H O\n4 2 4 12\ndirect\n0.469793 0.297909 0.914227 Al\n0.297909 0.469792 0.585773 Al\n0.530208 0.702091 0.085773 Al\n0.702092 0.530208 0.414227 Al\n0.027447 0.027446 0.750000 Ge\n0.972554 0.972554 0.250000 Ge\n0.920328 0.387266 0.947703 H\n0.387266 0.920328 0.552297 H\n0.079673 0.612735 0.052297 H\n0.612735 0.079672 0.447703 H\n0.484660 0.713078 0.541098 O\n0.713079 0.484660 0.958903 O\n0.356722 0.836549 0.237776 O\n0.836549 0.356722 0.262224 O\n0.643279 0.163452 0.762224 O\n0.069441 0.246557 0.588866 O\n0.753443 0.930560 0.088866 O\n0.930560 0.753443 0.411134 O\n0.246558 0.069441 0.911134 O\n0.286922 0.515341 0.041097 O\n0.163452 0.643279 0.737776 O\n0.515341 0.286922 0.458903 O\n",
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{
"id": "jvasp-43130",
"created_at": "2022-09-04T14:37:03.080026Z",
"updated_at": "2022-09-04T14:37:03.080053Z",
"structure_string": "Li4 Mn2 Ni4 O12\n1.0\n4.927291 0.075966 0.000000\n-2.410466 4.298095 0.000000\n0.000000 -0.000000 9.760346\nLi Mn Ni O\n4 2 4 12\ndirect\n0.138259 0.638260 0.750000 Li\n0.361740 0.861742 0.250000 Li\n0.638260 0.138260 0.750000 Li\n0.861741 0.361742 0.250000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500001 0.500000 Mn\n0.163742 0.836259 0.500000 Ni\n0.336258 0.663743 0.000000 Ni\n0.663742 0.336259 0.000000 Ni\n0.836258 0.163743 0.500000 Ni\n0.518672 0.181475 0.393788 O\n0.825129 0.825131 0.401245 O\n0.318526 0.981329 0.893788 O\n0.674871 0.674872 0.901245 O\n0.325129 0.325130 0.098756 O\n0.018672 0.681475 0.106212 O\n0.481328 0.818527 0.606213 O\n0.181474 0.518673 0.393788 O\n0.981328 0.318527 0.893788 O\n0.818526 0.481329 0.606213 O\n0.174871 0.174871 0.598756 O\n0.681474 0.018673 0.106212 O\n",
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"formula_full": "Li4 Mn2 Ni4 O12",
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{
"id": "jvasp-48152",
"created_at": "2022-09-04T14:37:05.168331Z",
"updated_at": "2022-09-04T14:37:05.168358Z",
"structure_string": "Li4 Co2 Si4 O12\n1.0\n-5.113383 -0.022051 -0.003198\n-0.028089 -5.113398 -0.001269\n2.564758 2.565244 9.559623\nLi Co Si O\n4 2 4 12\ndirect\n0.361868 0.930747 0.831648 Li\n0.780037 0.848896 0.667927 Li\n0.150254 0.219105 0.331657 Li\n0.068388 0.637253 0.167934 Li\n0.210909 0.788239 0.499787 Co\n0.960882 0.038245 -0.000212 Co\n0.022210 0.446877 0.836898 Si\n0.435111 0.359772 0.662693 Si\n0.639386 0.564018 0.336890 Si\n0.552269 0.976919 0.162682 Si\n0.730320 0.250565 0.277289 O\n0.702812 0.723061 0.222279 O\n0.317765 0.561675 0.332353 O\n0.838553 0.696568 0.490105 O\n0.302520 0.160603 0.509484 O\n0.042835 0.400920 0.990110 O\n0.276102 0.296361 0.777323 O\n0.748577 0.268822 0.722272 O\n0.020004 0.763956 0.832353 O\n0.235189 0.979120 0.167226 O\n0.437456 0.681392 0.667227 O\n0.598208 0.956254 0.009464 O\n",
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{
"id": "jvasp-43132",
"created_at": "2022-09-04T14:36:38.668438Z",
"updated_at": "2022-09-04T14:36:38.668469Z",
"structure_string": "Li4 Mn4 Cr2 O12\n1.0\n4.936634 0.015967 -0.000000\n-2.467033 4.276022 0.000000\n-0.000000 0.000000 9.993059\nLi Mn Cr O\n4 4 2 12\ndirect\n0.159916 0.659916 0.750000 Li\n0.340085 0.840084 0.250000 Li\n0.659915 0.159916 0.750000 Li\n0.840084 0.340085 0.250000 Li\n0.162944 0.837056 0.500000 Mn\n0.337056 0.662944 0.000000 Mn\n0.662944 0.337056 0.000000 Mn\n0.837056 0.162945 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.504640 0.160186 0.393080 O\n0.838279 0.838280 0.396997 O\n0.339814 0.995360 0.893080 O\n0.661721 0.661721 0.896997 O\n0.338279 0.338279 0.103003 O\n0.004640 0.660186 0.106920 O\n0.495360 0.839814 0.606920 O\n0.160186 0.504640 0.393080 O\n0.995360 0.339815 0.893080 O\n0.839814 0.495361 0.606920 O\n0.161721 0.161721 0.603003 O\n0.660186 0.004640 0.106920 O\n",
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{
"id": "jvasp-48300",
"created_at": "2022-09-04T14:36:36.777262Z",
"updated_at": "2022-09-04T14:36:36.777287Z",
"structure_string": "Li4 Ti4 Fe2 O12\n1.0\n5.000869 -0.023857 -0.000000\n-2.533742 4.311544 0.000000\n0.000000 0.000000 10.241536\nLi Ti Fe O\n4 4 2 12\ndirect\n0.152011 0.652010 0.750000 Li\n0.347989 0.847988 0.250000 Li\n0.652011 0.152011 0.750000 Li\n0.847989 0.347988 0.250000 Li\n0.160126 0.839873 0.500000 Ti\n0.339874 0.660125 0.000000 Ti\n0.660126 0.339873 0.000000 Ti\n0.839874 0.160125 0.500000 Ti\n0.000000 0.000000 0.000000 Fe\n0.500000 0.499999 0.500000 Fe\n0.506377 0.162601 0.390745 O\n0.835072 0.835070 0.394405 O\n0.337399 0.993622 0.890745 O\n0.664928 0.664927 0.894405 O\n0.335072 0.335071 0.105596 O\n0.006377 0.662600 0.109255 O\n0.493623 0.837398 0.609255 O\n0.162601 0.506376 0.390745 O\n0.993623 0.337398 0.890745 O\n0.837399 0.493622 0.609255 O\n0.164928 0.164928 0.605596 O\n0.662601 0.006376 0.109255 O\n",
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{
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"created_at": "2022-09-04T14:36:39.961372Z",
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"structure_string": "Li4 Mn2 Cr4 O12\n1.0\n4.983046 0.024352 -0.000000\n-2.483107 4.320361 0.000000\n0.000000 0.000000 9.982974\nLi Mn Cr O\n4 2 4 12\ndirect\n0.146800 0.646800 0.750000 Li\n0.353199 0.853199 0.250000 Li\n0.646801 0.146800 0.750000 Li\n0.853200 0.353199 0.250000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.163225 0.836775 0.500000 Cr\n0.336775 0.663225 0.000000 Cr\n0.663225 0.336775 0.000000 Cr\n0.836775 0.163225 0.500000 Cr\n0.504818 0.171141 0.393300 O\n0.823200 0.823199 0.398220 O\n0.328859 0.995182 0.893300 O\n0.676800 0.676800 0.898220 O\n0.323200 0.323199 0.101780 O\n0.004818 0.671141 0.106700 O\n0.495182 0.828859 0.606699 O\n0.171141 0.504818 0.393300 O\n0.995182 0.328859 0.893300 O\n0.828859 0.495181 0.606699 O\n0.176800 0.176800 0.601779 O\n0.671141 0.004818 0.106700 O\n",
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{
"id": "jvasp-96952",
"created_at": "2022-09-04T14:36:34.501824Z",
"updated_at": "2022-09-04T14:36:34.501847Z",
"structure_string": "Ba16 Zn8 B16 O48\n1.0\n8.781782 0.000000 0.000000\n0.000000 10.270129 0.000000\n0.000000 0.000000 15.023030\nBa Zn B O\n16 8 16 48\ndirect\n0.131411 0.626872 0.385775 Ba\n0.325709 0.890402 0.619200 Ba\n0.868589 0.626872 0.885775 Ba\n0.686767 0.915306 0.402572 Ba\n0.313233 0.915306 0.902572 Ba\n0.325709 0.390402 0.880800 Ba\n0.313233 0.415306 0.597428 Ba\n0.674291 0.390402 0.380800 Ba\n0.210389 0.176689 0.385834 Ba\n0.674291 0.890402 0.119200 Ba\n0.868589 0.126872 0.614225 Ba\n0.686767 0.415306 0.097428 Ba\n0.789611 0.176689 0.885834 Ba\n0.210389 0.676689 0.114166 Ba\n0.131411 0.126872 0.114225 Ba\n0.789611 0.676689 0.614166 Ba\n0.504714 0.149715 0.209846 Zn\n0.495286 0.649715 0.790154 Zn\n0.495286 0.149715 0.709846 Zn\n0.989229 0.402874 0.726303 Zn\n0.989229 0.902874 0.773697 Zn\n0.010771 0.902874 0.273697 Zn\n0.504714 0.649715 0.290154 Zn\n0.010771 0.402874 0.226303 Zn\n0.009187 0.919075 0.486008 B\n0.655011 0.412002 0.734053 B\n0.344989 0.912002 0.265947 B\n0.839066 0.658290 0.248436 B\n0.440453 0.671379 0.488594 B\n0.009187 0.419075 0.013992 B\n0.440453 0.171379 0.011406 B\n0.990813 0.419075 0.513992 B\n0.344989 0.412002 0.234053 B\n0.160933 0.658290 0.748436 B\n0.160933 0.158290 0.751564 B\n0.559546 0.671379 0.988594 B\n0.990813 0.919075 0.986008 B\n0.839066 0.158290 0.251564 B\n0.559546 0.171379 0.511406 B\n0.655011 0.912002 0.765947 B\n0.698294 0.660763 0.033092 O\n0.705409 0.725867 0.266776 O\n0.874942 0.504139 0.492801 O\n0.006477 0.862034 0.901484 O\n0.341701 0.277296 0.230552 O\n0.789616 0.980412 0.754150 O\n0.548111 0.259485 0.982516 O\n0.030740 0.727230 0.725946 O\n0.874942 0.004139 0.007199 O\n0.993522 0.862034 0.401484 O\n0.843263 0.023773 0.245411 O\n0.210384 0.480412 0.245850 O\n0.705409 0.225867 0.233224 O\n0.125057 0.504139 0.992801 O\n0.156737 0.523773 0.754589 O\n0.843263 0.523773 0.254589 O\n0.294591 0.725867 0.766776 O\n0.156737 0.023773 0.745411 O\n0.969260 0.227230 0.274054 O\n0.105567 0.391034 0.454062 O\n0.548111 0.759485 0.517484 O\n0.894433 0.891034 0.545938 O\n0.894433 0.391034 0.954062 O\n0.993522 0.362034 0.098516 O\n0.464455 0.090110 0.085500 O\n0.658298 0.777296 0.769448 O\n0.341701 0.777296 0.269448 O\n0.479653 0.981754 0.274140 O\n0.969260 0.727230 0.225946 O\n0.294591 0.225867 0.733224 O\n0.535544 0.590110 0.914500 O\n0.789616 0.480412 0.745850 O\n0.520347 0.981754 0.774139 O\n0.698294 0.160763 0.466908 O\n0.105567 0.891034 0.045938 O\n0.479653 0.481754 0.225860 O\n0.125057 0.004139 0.507199 O\n0.464455 0.590110 0.414500 O\n0.535544 0.090110 0.585500 O\n0.301706 0.160763 0.966908 O\n0.030740 0.227230 0.774054 O\n0.520347 0.481754 0.725860 O\n0.451889 0.259485 0.482516 O\n0.451889 0.759485 0.017484 O\n0.301706 0.660763 0.533092 O\n0.006477 0.362034 0.598516 O\n0.210384 0.980412 0.254150 O\n0.658298 0.277296 0.730552 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"B",
"O"
],
"chemical_system": "B-Ba-O-Zn",
"density": 4.487311956289553,
"density_atomic": 0.06494812039239488,
"volume": 1354.927586330957,
"volume_molar": 9.272232550559176,
"formula_full": "Ba16 Zn8 B16 O48",
"formula_reduced": "Ba2Zn(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.1031180460606063,
"spacegroup": 29
},
{
"id": "jvasp-48112",
"created_at": "2022-09-04T14:36:20.639443Z",
"updated_at": "2022-09-04T14:36:20.639473Z",
"structure_string": "Li1 Mn2 B2 O6\n1.0\n5.143232 -0.003258 -0.074782\n-2.563059 4.554459 0.008929\n-2.225093 -1.423151 5.112395\nLi Mn B O\n1 2 2 6\ndirect\n0.449379 0.397311 0.666412 Li\n0.830516 0.224435 0.243777 Mn\n0.146907 0.764251 0.741929 Mn\n0.182248 0.907848 0.256657 B\n0.818059 0.087780 0.746298 B\n0.025599 0.680884 0.365482 O\n0.336689 0.856292 0.123422 O\n0.213628 0.179798 0.298502 O\n0.782492 0.810230 0.724427 O\n0.620763 0.138205 0.830346 O\n0.028456 0.318967 0.671273 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.2782776331021193,
"density_atomic": 0.0926330492882942,
"volume": 118.74811511133144,
"volume_molar": 6.501071492592009,
"formula_full": "Li1 Mn2 B2 O6",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 3.391910059038662,
"spacegroup": 1
}
]
}