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{
"id": "jvasp-119162",
"created_at": "2022-09-04T14:38:52.034477Z",
"updated_at": "2022-09-04T14:38:52.034501Z",
"structure_string": "Na4 Sc4 Ti4 O16\n1.0\n3.052769 -0.000000 0.000000\n0.000000 9.322526 0.000000\n-0.000000 -0.000000 10.945995\nNa Sc Ti O\n4 4 4 16\ndirect\n0.500000 0.252258 0.900119 Na\n0.500000 0.752258 0.099881 Na\n-0.000000 0.740168 0.597686 Na\n-0.000000 0.240168 0.402314 Na\n0.500000 0.425154 0.142345 Sc\n0.500000 0.925155 0.857655 Sc\n0.500000 0.421661 0.648636 Sc\n0.500000 0.921661 0.351363 Sc\n-0.000000 0.081670 0.139890 Ti\n-0.000000 0.581670 0.860110 Ti\n-0.000000 0.061589 0.635125 Ti\n-0.000000 0.561590 0.364874 Ti\n0.500000 0.529627 0.967651 O\n0.500000 0.029626 0.032348 O\n-0.000000 0.073225 0.810596 O\n-0.000000 0.573225 0.189404 O\n0.500000 0.923801 0.664861 O\n0.500000 0.423801 0.335138 O\n-0.000000 0.394327 0.779041 O\n0.500000 0.698573 0.399058 O\n0.500000 0.625068 0.743510 O\n0.500000 0.125068 0.256490 O\n-0.000000 0.284953 0.088903 O\n-0.000000 0.784954 0.911096 O\n-0.000000 0.987929 0.466673 O\n0.500000 0.198573 0.600941 O\n-0.000000 0.894327 0.220958 O\n-0.000000 0.487928 0.533327 O\n",
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],
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{
"id": "jvasp-122024",
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"structure_string": "Li2 V2 Cr2 O8\n1.0\n5.793402 -0.016047 0.159002\n3.010841 4.110386 -2.761906\n-0.122076 -0.016063 5.794302\nLi V Cr O\n2 2 2 8\ndirect\n-0.000000 0.000000 0.500000 Li\n0.499999 0.500001 0.500000 Li\n0.130851 0.250000 0.119148 V\n0.869150 0.750000 0.880847 V\n0.499999 0.499999 -0.000001 Cr\n0.499999 0.000001 0.500001 Cr\n0.258870 0.492613 0.233753 O\n0.741140 -0.007387 0.251484 O\n0.258858 0.007389 0.748518 O\n0.741127 0.507387 0.766246 O\n0.264618 0.985986 0.249402 O\n0.736582 0.514015 0.249395 O\n0.735380 0.014014 0.750598 O\n0.263414 0.485987 0.750605 O\n",
"nsites": 14,
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],
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"density_atomic": 0.10139783154276713,
"volume": 138.0700137960558,
"volume_molar": 5.939121841535644,
"formula_full": "Li2 V2 Cr2 O8",
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"spacegroup": 74
},
{
"id": "jvasp-122506",
"created_at": "2022-09-04T14:38:54.202940Z",
"updated_at": "2022-09-04T14:38:54.202966Z",
"structure_string": "Li4 Ni4 As4 O16\n1.0\n4.892397 -0.000000 0.000000\n0.000000 5.911706 0.000000\n-0.000000 -0.000000 10.308754\nLi Ni As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n-0.000000 0.500000 -0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.993472 0.249999 0.270694 Ni\n0.506529 0.249999 0.770693 Ni\n0.006529 0.750001 0.729305 Ni\n0.493471 0.750001 0.229306 Ni\n0.562403 0.750001 0.906641 As\n0.937597 0.750001 0.406640 As\n0.437598 0.249999 0.093359 As\n0.062403 0.249999 0.593359 As\n0.270461 0.476212 0.169328 O\n0.770462 0.523788 0.330672 O\n0.270461 0.023788 0.169328 O\n0.770462 0.976213 0.330672 O\n0.729539 0.523788 0.830671 O\n0.229539 0.476212 0.669328 O\n0.792070 0.750001 0.559858 O\n0.212832 0.750001 0.905720 O\n0.292070 0.249999 0.940141 O\n0.707931 0.750001 0.059858 O\n0.287168 0.750001 0.405720 O\n0.712835 0.249999 0.594280 O\n0.229539 0.023788 0.669328 O\n0.787167 0.249999 0.094280 O\n0.207930 0.249999 0.440142 O\n0.729539 0.976213 0.830671 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.556963195856795,
"density_atomic": 0.09391118840807922,
"volume": 298.1540376033741,
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"formula_full": "Li4 Ni4 As4 O16",
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"formula_anonymous": "ABCD4",
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{
"id": "jvasp-117051",
"created_at": "2022-09-04T14:38:45.116149Z",
"updated_at": "2022-09-04T14:38:45.116185Z",
"structure_string": "Mg2 In2 Mo2 S8\n1.0\n6.524223 0.000107 3.768713\n2.135390 6.163576 3.835822\n-0.019928 0.041696 7.567234\nMg In Mo S\n2 2 2 8\ndirect\n0.874057 0.875949 0.875945 Mg\n0.125941 0.124056 0.124050 Mg\n0.499994 0.500007 0.499999 In\n0.000001 0.499994 0.500000 In\n0.500000 0.500001 0.000001 Mo\n0.500005 -0.000001 0.499999 Mo\n0.728852 0.746885 0.746885 S\n0.267835 0.238345 0.725899 S\n0.267886 0.725880 0.238349 S\n0.722597 0.253155 0.253126 S\n0.732104 0.274123 0.761651 S\n0.277402 0.746851 0.746875 S\n0.271156 0.253108 0.253114 S\n0.732168 0.761655 0.274098 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.9684926276109347,
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{
"id": "jvasp-116863",
"created_at": "2022-09-04T14:38:46.068910Z",
"updated_at": "2022-09-04T14:38:46.068938Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n4.323422 0.000013 -0.000004\n-0.000042 14.385734 0.000054\n0.000003 -0.000013 4.687462\nLi Co P O\n4 4 4 16\ndirect\n0.999998 0.249114 0.750001 Li\n0.000001 0.750885 0.249999 Li\n0.499999 0.250885 0.250000 Li\n0.500000 0.749114 0.750000 Li\n0.000001 0.054458 0.249998 Co\n-0.000000 0.945542 0.749999 Co\n0.499999 0.554458 0.249999 Co\n0.500000 0.445542 0.750000 Co\n0.500001 0.884697 0.249999 P\n0.499999 0.115303 0.750000 P\n0.000001 0.615303 0.749999 P\n-0.000001 0.384698 0.250000 P\n0.733181 0.947031 0.416746 O\n0.733179 0.052968 0.916746 O\n0.766818 0.447031 0.416747 O\n0.766819 0.552968 0.916746 O\n0.689681 0.826755 0.034309 O\n0.689678 0.173244 0.534311 O\n0.310320 0.826755 0.465690 O\n0.189680 0.673243 0.965690 O\n0.233180 0.552968 0.583253 O\n0.233180 0.447031 0.083253 O\n0.266819 0.947031 0.083252 O\n0.266819 0.052968 0.583254 O\n0.810319 0.326756 0.034310 O\n0.189679 0.326756 0.465691 O\n0.310319 0.173243 0.965691 O\n0.810321 0.673244 0.534310 O\n",
"nsites": 28,
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"elements": [
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"P",
"O"
],
"chemical_system": "Co-Li-O-P",
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"density_atomic": 0.09604187220237134,
"volume": 291.539506237454,
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"formula_full": "Li4 Co4 P4 O16",
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},
{
"id": "jvasp-119682",
"created_at": "2022-09-04T14:38:52.799609Z",
"updated_at": "2022-09-04T14:38:52.799629Z",
"structure_string": "Y2 Mg2 Ti2 S8\n1.0\n6.647544 0.000416 3.938287\n2.141239 6.118639 3.964786\n-0.011464 0.020991 7.598773\nY Mg Ti S\n2 2 2 8\ndirect\n0.500001 0.500001 0.499998 Y\n0.000002 0.499997 0.500001 Y\n0.878038 0.871957 0.871960 Mg\n0.121961 0.128045 0.128043 Mg\n0.500000 0.500003 0.999997 Ti\n0.500001 0.999997 0.500003 Ti\n0.723778 0.751889 0.751892 S\n0.267891 0.231238 0.732988 S\n0.267886 0.732991 0.231234 S\n0.727559 0.248109 0.248108 S\n0.732112 0.267011 0.768765 S\n0.272440 0.751892 0.751891 S\n0.276225 0.248110 0.248109 S\n0.732112 0.768761 0.267014 S\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.04531255641664523,
"volume": 308.96513256217884,
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"formula_full": "Y2 Mg2 Ti2 S8",
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"spacegroup": 74
},
{
"id": "jvasp-107779",
"created_at": "2022-09-04T14:38:49.385412Z",
"updated_at": "2022-09-04T14:38:49.385434Z",
"structure_string": "Ti1 Cr1 Ag1 S4\n1.0\n6.533161 -0.025085 2.832818\n5.621509 3.328883 2.832818\n-0.023709 -0.006444 5.952851\nTi Cr Ag S\n1 1 1 4\ndirect\n0.248054 0.248057 0.781975 Ti\n0.752208 0.752210 0.229526 Cr\n0.499114 0.499116 0.504638 Ag\n0.365959 0.365962 0.978874 S\n0.632693 0.632693 0.023397 S\n0.852322 0.852324 0.477016 S\n0.149643 0.149644 0.504577 S\n",
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],
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"density": 4.273835693362149,
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"volume": 130.5447190106669,
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"formula_full": "Ti1 Cr1 Ag1 S4",
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{
"id": "jvasp-120738",
"created_at": "2022-09-04T14:38:51.868931Z",
"updated_at": "2022-09-04T14:38:51.868966Z",
"structure_string": "Mg4 Co4 Si4 O16\n1.0\n4.788804 -0.000000 0.000000\n0.000000 6.022726 0.000000\n-0.000000 -0.000000 10.174634\nMg Co Si O\n4 4 4 16\ndirect\n0.500000 0.000000 0.500000 Mg\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.489262 0.750000 0.776644 Co\n0.010738 0.750000 0.276644 Co\n0.510737 0.250000 0.223355 Co\n0.989262 0.250000 0.723355 Co\n0.429936 0.250000 0.904389 Si\n0.070064 0.250000 0.404389 Si\n0.570063 0.750000 0.095610 Si\n0.929936 0.750000 0.595610 Si\n0.280119 0.469114 0.835322 O\n0.219881 0.030886 0.335322 O\n0.280119 0.030886 0.835322 O\n0.219881 0.469114 0.335322 O\n0.719881 0.530887 0.164678 O\n0.780118 0.969114 0.664678 O\n0.224739 0.250000 0.551987 O\n0.231204 0.750000 0.088112 O\n0.775261 0.750000 0.448013 O\n0.724738 0.750000 0.948012 O\n0.768795 0.250000 0.911888 O\n0.731204 0.250000 0.411888 O\n0.780118 0.530887 0.664678 O\n0.268795 0.750000 0.588112 O\n0.275261 0.250000 0.051987 O\n0.719881 0.969114 0.164678 O\n",
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],
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"density": 3.968302722213891,
"density_atomic": 0.0954155301317232,
"volume": 293.4532770644925,
"volume_molar": 6.311489074877334,
"formula_full": "Mg4 Co4 Si4 O16",
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"spacegroup": 62
},
{
"id": "jvasp-120590",
"created_at": "2022-09-04T14:38:47.142012Z",
"updated_at": "2022-09-04T14:38:47.142022Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n8.975454 -0.017782 -2.244015\n0.547678 5.231879 -1.621397\n0.023403 -0.092352 6.353952\nLi V Si O\n4 4 4 16\ndirect\n0.140800 0.179716 0.373687 Li\n0.217165 0.683761 0.430604 Li\n0.782834 0.316238 0.569396 Li\n0.859202 0.820280 0.626313 Li\n0.208896 0.703690 0.927379 V\n0.424938 0.203020 0.158963 V\n0.575060 0.796982 0.841034 V\n0.791103 0.296312 0.072624 V\n0.906874 0.839357 0.175082 Si\n0.537616 0.676158 0.296795 Si\n0.462383 0.323843 0.703205 Si\n0.093125 0.160642 0.824918 Si\n0.920783 0.252639 0.855361 O\n0.790463 0.885138 0.941371 O\n0.554607 0.871832 0.157887 O\n0.616782 0.373894 0.225075 O\n0.615215 0.792583 0.556135 O\n0.638396 0.398736 0.779167 O\n0.361603 0.601266 0.220833 O\n0.094423 0.855226 0.670352 O\n0.383217 0.626109 0.774923 O\n0.445391 0.128169 0.842113 O\n0.209537 0.114862 0.058630 O\n0.079218 0.747363 0.144640 O\n0.905576 0.144775 0.329648 O\n0.151502 0.358831 0.726368 O\n0.384783 0.207419 0.443864 O\n0.848498 0.641171 0.273634 O\n",
"nsites": 28,
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],
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"density_atomic": 0.09412434643661677,
"volume": 297.4788251927483,
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"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-119372",
"created_at": "2022-09-04T14:38:49.368343Z",
"updated_at": "2022-09-04T14:38:49.368368Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.822957 -0.000000 0.000000\n0.000000 6.535723 0.000000\n-0.000000 -0.000000 9.676352\nLi Co Si O\n4 4 4 16\ndirect\n0.427180 0.782096 0.630868 Li\n0.572821 0.282097 0.869132 Li\n0.072821 0.217903 0.130868 Li\n0.927180 0.717903 0.369132 Li\n0.013986 0.058568 0.513401 Co\n0.986015 0.558568 0.986599 Co\n0.486014 0.941431 0.013401 Co\n0.513986 0.441432 0.486599 Co\n0.442542 0.016927 0.345701 Si\n0.557459 0.516927 0.154299 Si\n0.057459 0.983073 0.845701 Si\n0.942542 0.483073 0.654299 Si\n0.776486 0.001176 0.362898 O\n0.655271 0.514512 0.315527 O\n0.344729 0.014512 0.184473 O\n0.223515 0.501175 0.137102 O\n0.701031 0.728052 0.083268 O\n0.736201 0.349252 0.062520 O\n0.236200 0.150748 0.937480 O\n0.798970 0.271947 0.583268 O\n0.723515 -0.001176 0.862898 O\n0.844730 0.485488 0.815527 O\n0.155271 0.985487 0.684472 O\n0.276486 0.498824 0.637102 O\n0.298970 0.228053 0.416732 O\n0.763800 0.650748 0.562519 O\n0.201031 0.771947 0.916732 O\n0.263800 0.849251 0.437480 O\n",
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"elements": [
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"volume_molar": 6.560116573176474,
"formula_full": "Li4 Co4 Si4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 19
},
{
"id": "jvasp-111852",
"created_at": "2022-09-04T14:38:53.638659Z",
"updated_at": "2022-09-04T14:38:53.638694Z",
"structure_string": "Dy2 Mg2 Mn2 S8\n1.0\n6.587107 -0.163637 4.068159\n2.172711 6.066658 3.716712\n0.063376 -0.125871 7.642337\nDy Mg Mn S\n2 2 2 8\ndirect\n0.500001 0.500000 0.499998 Dy\n-0.000000 0.499999 0.500001 Dy\n0.871546 0.878454 0.878458 Mg\n0.128457 0.121545 0.121542 Mg\n0.500001 0.499999 0.000000 Mn\n0.500003 -0.000002 0.500001 Mn\n0.716334 0.745985 0.768466 S\n0.259366 0.234250 0.725754 S\n0.280631 0.725744 0.234254 S\n0.730784 0.231535 0.254015 S\n0.719368 0.274254 0.765747 S\n0.269218 0.768466 0.745982 S\n0.283666 0.254017 0.231533 S\n0.740636 0.765748 0.274247 S\n",
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],
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"volume": 308.4844812233885,
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"formula_full": "Dy2 Mg2 Mn2 S8",
"formula_reduced": "DyMgMnS4",
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},
{
"id": "jvasp-118971",
"created_at": "2022-09-04T14:38:50.670890Z",
"updated_at": "2022-09-04T14:38:50.670916Z",
"structure_string": "K2 Gd2 Ge2 S8\n1.0\n6.680460 0.000000 0.000000\n-0.000000 6.237253 1.949195\n-0.000000 0.091642 8.551302\nK Gd Ge S\n2 2 2 8\ndirect\n0.493764 0.261686 0.936993 K\n0.993764 0.738313 0.063006 K\n0.507523 0.230683 0.446785 Gd\n0.007523 0.769316 0.553215 Gd\n0.973264 0.219931 0.680128 Ge\n0.473264 0.780068 0.319872 Ge\n0.409687 0.568614 0.575772 S\n0.909686 0.431385 0.424228 S\n0.970300 0.421472 0.844588 S\n0.470300 0.578527 0.155412 S\n0.245890 0.012444 0.709432 S\n0.745890 0.987556 0.290567 S\n0.232573 0.030842 0.274487 S\n0.732573 0.969157 0.725513 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Gd",
"Ge",
"S"
],
"chemical_system": "Gd-Ge-K-S",
"density": 3.7150622162294913,
"density_atomic": 0.039423301054318266,
"volume": 355.11993226316844,
"volume_molar": 15.2755872769319,
"formula_full": "K2 Gd2 Ge2 S8",
"formula_reduced": "KGdGeS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.066029635714287,
"spacegroup": 4
}
]
}