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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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{
"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",
"nsites": 22,
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"formula_full": "Li4 Mn4 Cr2 O12",
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"formula_anonymous": "AB2C2D6",
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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",
"nsites": 22,
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],
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"volume": 235.79350766864863,
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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",
"nsites": 22,
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{
"id": "jvasp-51386",
"created_at": "2022-09-04T14:37:03.679531Z",
"updated_at": "2022-09-04T14:37:03.679554Z",
"structure_string": "Mn4 H4 S2 O12\n1.0\n5.735393 0.010132 2.175567\n1.556721 6.035322 2.633641\n-0.000306 0.027817 6.766371\nMn H S O\n4 4 2 12\ndirect\n0.820661 0.344666 0.150589 Mn\n0.179338 0.655334 0.849412 Mn\n0.320661 0.150589 0.344666 Mn\n0.679338 0.849411 0.655334 Mn\n0.189490 0.052149 0.769662 H\n0.310508 0.230339 0.947851 H\n0.810508 0.947850 0.230339 H\n0.689490 0.769661 0.052150 H\n0.749999 0.315547 0.684453 S\n0.250000 0.684453 0.315547 S\n0.414785 0.459124 0.321310 O\n0.914785 0.321309 0.459124 O\n0.585213 0.540876 0.678691 O\n0.395164 0.844874 0.250370 O\n0.104835 0.749630 0.155126 O\n0.604835 0.155126 0.749631 O\n0.295595 0.950954 0.682021 O\n0.204404 0.317980 0.049046 O\n0.704404 0.049045 0.317980 O\n0.795594 0.682020 0.950955 O\n0.085214 0.678691 0.540876 O\n0.895163 0.250370 0.844875 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.09410199879702494,
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"formula_full": "Mn4 H4 S2 O12",
"formula_reduced": "Mn2H2SO6",
"formula_anonymous": "AB2C2D6",
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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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"formula_full": "Li4 Ti2 Co4 O12",
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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-47567",
"created_at": "2022-09-04T14:37:05.109937Z",
"updated_at": "2022-09-04T14:37:05.109954Z",
"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",
"nsites": 22,
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],
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},
{
"id": "jvasp-47556",
"created_at": "2022-09-04T14:37:03.007395Z",
"updated_at": "2022-09-04T14:37:03.007420Z",
"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",
"nsites": 22,
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],
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"formula_full": "Li4 Ti4 Co2 O12",
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"spacegroup": 64
},
{
"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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],
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"formula_full": "Li4 Co2 Si4 O12",
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},
{
"id": "jvasp-116846",
"created_at": "2022-09-04T14:38:45.676332Z",
"updated_at": "2022-09-04T14:38:45.676358Z",
"structure_string": "Li4 Mn4 Cr2 O12\n1.0\n4.924575 -0.051879 0.000000\n-2.399163 4.300947 0.000000\n-0.000000 -0.000000 9.997252\nLi Mn Cr O\n4 4 2 12\ndirect\n0.660677 0.160678 0.750000 Li\n0.839322 0.339322 0.250000 Li\n0.160678 0.660678 0.750000 Li\n0.339322 0.839323 0.250000 Li\n0.837303 0.162696 0.500000 Mn\n0.662696 0.337304 -0.000000 Mn\n0.337304 0.662696 -0.000000 Mn\n0.162697 0.837305 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.160239 0.504299 0.393131 O\n0.837825 0.837825 0.396356 O\n0.995700 0.339762 0.893130 O\n0.662175 0.662175 0.896356 O\n0.337825 0.337825 0.103644 O\n0.660238 0.004299 0.106869 O\n0.839761 0.495701 0.606869 O\n0.504299 0.160238 0.393131 O\n0.339762 0.995702 0.893130 O\n0.495701 0.839762 0.606869 O\n0.162175 0.162175 0.603643 O\n0.004300 0.660239 0.106869 O\n",
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],
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"formula_full": "Li4 Mn4 Cr2 O12",
"formula_reduced": "Li2Mn2CrO6",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 64
},
{
"id": "jvasp-116870",
"created_at": "2022-09-04T14:38:34.295413Z",
"updated_at": "2022-09-04T14:38:34.295441Z",
"structure_string": "Li4 Cr4 Co2 O12\n1.0\n2.811229 0.004797 -0.615445\n-0.645231 11.204859 -2.865829\n-0.046701 -0.022104 6.516745\nLi Cr Co O\n4 4 2 12\ndirect\n0.015785 0.262027 0.031113 Li\n0.015592 0.762041 0.031143 Li\n0.317563 0.071303 0.635551 Li\n0.317738 0.571299 0.635530 Li\n0.006291 0.001185 0.012656 Cr\n0.327011 0.832149 0.654020 Cr\n0.006325 0.501185 0.012648 Cr\n0.327038 0.332149 0.654010 Cr\n0.666679 0.666667 0.333332 Co\n0.666674 0.166667 0.333334 Co\n0.843569 0.950881 0.687256 O\n0.843615 0.450880 0.687244 O\n0.160660 0.555834 0.321191 O\n0.160652 0.055833 0.321198 O\n0.172704 0.777502 0.345476 O\n0.508485 0.118624 0.017126 O\n0.824815 0.714710 0.649540 O\n0.824847 0.214709 0.649540 O\n0.508525 0.618625 0.017127 O\n0.489763 0.382454 0.979412 O\n0.172689 0.277499 0.345466 O\n0.489714 0.882455 0.979424 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.424151982989375,
"density_atomic": 0.10742941678594531,
"volume": 204.78562258078085,
"volume_molar": 5.605672021844077,
"formula_full": "Li4 Cr4 Co2 O12",
"formula_reduced": "Li2Cr2CoO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.977301518181818,
"spacegroup": 12
}
]
}