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{
"id": "jvasp-42702",
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"structure_string": "Sr4 Ca4 I16\n1.0\n0.000000 7.875978 -1.396382\n15.674496 0.000000 0.000000\n0.000000 0.883446 -7.935911\nSr Ca I\n4 4 16\ndirect\n0.396652 0.860432 0.150095 Sr\n0.396652 0.639569 0.650094 Sr\n0.603349 0.360432 0.349905 Sr\n0.603349 0.139568 0.849905 Sr\n0.101429 0.137375 0.357174 Ca\n0.101429 0.362625 0.857174 Ca\n0.898572 0.637375 0.142826 Ca\n0.898572 0.862625 0.642825 Ca\n0.656841 0.716480 0.888118 I\n0.863293 0.216622 0.095756 I\n0.758346 0.028861 0.486580 I\n0.758472 0.967571 -0.013841 I\n0.656841 0.783521 0.388118 I\n0.758346 0.471139 -0.013420 I\n0.241654 0.528861 0.013419 I\n0.136708 0.783378 0.904243 I\n0.241528 0.032430 0.013841 I\n0.241654 0.971139 0.513419 I\n0.758472 0.532430 0.486159 I\n0.343160 0.283521 0.111882 I\n0.241529 0.467571 0.513841 I\n0.136707 0.716622 0.404243 I\n0.343160 0.216479 0.611882 I\n0.863293 0.283378 0.595756 I\n",
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{
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"structure_string": "Sr4 Ca4 I16\n1.0\n7.052338 -0.000000 0.000000\n-0.000000 7.881294 0.000000\n0.000000 0.000000 18.548973\nSr Ca I\n4 4 16\ndirect\n0.000000 0.750000 0.066920 Sr\n0.000000 0.250000 0.933080 Sr\n0.500000 0.250000 0.433080 Sr\n0.500000 0.750000 0.566920 Sr\n0.000000 0.750000 0.314156 Ca\n0.000000 0.250000 0.685844 Ca\n0.500000 0.750000 0.814156 Ca\n0.500000 0.250000 0.185844 Ca\n0.257219 0.086992 0.805094 I\n0.257219 0.586992 0.194906 I\n0.242781 0.086992 0.305094 I\n0.242781 0.586992 0.694906 I\n0.237416 0.088291 0.561356 I\n0.237416 0.588290 0.438644 I\n0.762584 0.411709 0.561356 I\n0.742782 0.413007 0.805094 I\n0.757219 0.913007 0.694906 I\n0.757219 0.413007 0.305094 I\n0.262584 0.088291 0.061356 I\n0.742782 0.913007 0.194906 I\n0.737417 0.911709 0.938644 I\n0.737417 0.411709 0.061356 I\n0.762584 0.911709 0.438644 I\n0.262584 0.588290 0.938644 I\n",
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{
"id": "jvasp-42668",
"created_at": "2022-09-04T14:36:08.316266Z",
"updated_at": "2022-09-04T14:36:08.316277Z",
"structure_string": "Sr4 Ca4 I16\n1.0\n0.000000 7.994232 0.007449\n7.818407 0.000000 0.000000\n0.000000 -4.648660 -16.183599\nSr Ca I\n4 4 16\ndirect\n0.278451 0.054950 0.842525 Sr\n0.278451 0.445050 0.342525 Sr\n0.721549 0.554951 0.657475 Sr\n0.721549 0.945050 0.157475 Sr\n0.198541 0.337393 0.595863 Ca\n0.198541 0.162607 0.095863 Ca\n0.801459 0.837393 0.904137 Ca\n0.801459 0.662607 0.404137 Ca\n0.948181 0.295559 0.419062 I\n0.948181 0.204441 0.919062 I\n0.537062 0.604638 0.233274 I\n0.509861 0.747538 0.480670 I\n0.537062 0.895362 0.733274 I\n0.490139 0.247538 0.019330 I\n0.509861 0.752462 0.980670 I\n0.051819 0.795559 0.080938 I\n0.490139 0.252462 0.519330 I\n0.462938 0.395362 0.766726 I\n0.047723 0.676173 0.819737 I\n0.051819 0.704441 0.580938 I\n0.952276 0.323827 0.180263 I\n0.952277 0.176173 0.680263 I\n0.462938 0.104638 0.266726 I\n0.047723 0.823827 0.319737 I\n",
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"formula_full": "Sr4 Ca4 I16",
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{
"id": "jvasp-50024",
"created_at": "2022-09-04T14:37:09.273323Z",
"updated_at": "2022-09-04T14:37:09.273340Z",
"structure_string": "Sr4 Ca4 I16\n1.0\n0.000000 9.493095 0.047013\n7.323866 0.000000 0.000000\n0.000000 -9.089397 -15.283017\nSr Ca I\n4 4 16\ndirect\n0.252287 0.404935 0.630213 Sr\n0.252287 0.095066 0.130213 Sr\n0.747712 0.904935 0.869787 Sr\n0.747712 0.595066 0.369787 Sr\n0.249508 0.095448 0.871989 Ca\n0.249508 0.404552 0.371989 Ca\n0.750492 0.595448 0.628011 Ca\n0.750492 0.904552 0.128011 Ca\n0.007520 0.251008 0.430488 I\n0.007520 0.248993 0.930488 I\n0.492849 0.736162 0.171703 I\n0.497365 0.737146 0.435281 I\n0.492849 0.763838 0.671704 I\n0.502634 0.237146 0.064719 I\n0.497365 0.762854 0.935282 I\n-0.007520 0.751008 0.069512 I\n0.502634 0.262854 0.564719 I\n0.507151 0.263838 0.828297 I\n0.007454 0.748505 0.815413 I\n-0.007520 0.748993 0.569512 I\n0.992546 0.251495 0.184587 I\n0.992546 0.248505 0.684587 I\n0.507151 0.236162 0.328297 I\n0.007454 0.751496 0.315413 I\n",
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"volume": 1059.4397864789612,
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{
"id": "jvasp-10972",
"created_at": "2022-09-04T14:37:13.125521Z",
"updated_at": "2022-09-04T14:37:13.125548Z",
"structure_string": "Sr4 Ca4 Ge4\n1.0\n4.936890 -0.000000 0.000000\n0.000000 8.075966 0.000000\n0.000000 0.000000 9.086041\nSr Ca Ge\n4 4 4\ndirect\n0.250000 0.521517 0.179389 Sr\n0.250000 0.021517 0.320611 Sr\n0.750000 0.978483 0.679388 Sr\n0.750000 0.478483 0.820611 Sr\n0.750000 0.852051 0.074820 Ca\n0.250000 0.147949 0.925179 Ca\n0.750000 0.352051 0.425179 Ca\n0.250000 0.647950 0.574820 Ca\n0.750000 0.232565 0.104830 Ge\n0.250000 0.267435 0.604830 Ge\n0.250000 0.767435 0.895170 Ge\n0.750000 0.732566 0.395170 Ge\n",
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"elements": [
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"density": 3.6732441688194855,
"density_atomic": 0.033125208554729425,
"volume": 362.26187014562083,
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"spacegroup": 62
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{
"id": "jvasp-49203",
"created_at": "2022-09-04T14:37:18.117595Z",
"updated_at": "2022-09-04T14:37:18.117621Z",
"structure_string": "Sr4 Ca2 U2 O12\n1.0\n0.000000 5.951673 -0.004149\n6.116528 0.000000 0.000000\n0.000000 -5.912993 -8.476958\nSr Ca U O\n4 2 2 12\ndirect\n0.734224 0.548637 0.247493 Sr\n0.265776 0.048636 0.252508 Sr\n0.734224 0.951364 0.747493 Sr\n0.265776 0.451364 0.752508 Sr\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.247501 0.719367 0.560946 O\n0.752500 0.219366 0.939055 O\n0.666236 0.688869 0.950414 O\n0.333765 0.188869 0.549587 O\n0.333765 0.311131 0.049587 O\n0.130662 0.042755 0.734952 O\n0.869338 0.957246 0.265049 O\n0.130662 0.457245 0.234952 O\n0.247501 0.780634 0.060946 O\n0.869338 0.542755 0.765049 O\n0.666235 0.811131 0.450414 O\n0.752499 0.280634 0.439055 O\n",
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{
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"created_at": "2022-09-04T14:38:14.903235Z",
"updated_at": "2022-09-04T14:38:14.903245Z",
"structure_string": "Sr4 Ca2 Ir2 O12\n1.0\n0.000000 5.779777 -0.001003\n5.882604 0.000000 0.000000\n0.000000 -5.727903 -8.218441\nSr Ca Ir O\n4 2 2 12\ndirect\n0.240631 0.044279 0.250279 Sr\n0.759370 0.544278 0.249721 Sr\n0.240631 0.455721 0.750279 Sr\n0.759370 0.955721 0.749721 Sr\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 -0.000000 Ca\n0.000000 0.000000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.232035 0.808890 0.460427 O\n0.767965 0.308890 0.039573 O\n0.857131 0.771330 0.043775 O\n0.142870 0.271330 0.456224 O\n0.142870 0.228670 0.956224 O\n0.691552 0.521137 0.769725 O\n0.308449 0.478862 0.230275 O\n0.691552 0.978862 0.269725 O\n0.232035 0.691109 0.960427 O\n0.308449 0.021138 0.730275 O\n0.857131 0.728670 0.543775 O\n0.767966 0.191110 0.539573 O\n",
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{
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"created_at": "2022-09-04T14:36:52.199453Z",
"updated_at": "2022-09-04T14:36:52.199478Z",
"structure_string": "Sr4 Ca2 I12\n1.0\n-7.708696 0.003332 -0.001621\n-0.003429 -8.381447 -0.462686\n3.852972 3.049779 12.039046\nSr Ca I\n4 2 12\ndirect\n0.629598 0.811851 0.652340 Sr\n0.025768 0.311841 0.652339 Sr\n0.976929 0.688813 0.347046 Sr\n0.373119 0.188788 0.347032 Sr\n0.333957 0.750327 -0.000316 Ca\n0.668745 0.250336 -0.000312 Ca\n0.069416 0.352404 0.174337 I\n0.107938 0.852414 0.174341 I\n0.737755 0.476276 0.468003 I\n0.733259 0.976278 0.468010 I\n0.269463 0.024373 0.531373 I\n0.933284 0.648241 0.825059 I\n0.894799 0.148218 0.825044 I\n0.567295 0.565277 0.165000 I\n0.435400 0.435385 0.834375 I\n0.401969 0.935397 0.834372 I\n0.264935 0.524372 0.531378 I\n0.600738 0.065271 0.164998 I\n",
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"formula_full": "Sr4 Ca2 I12",
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{
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"created_at": "2022-09-04T14:37:06.019654Z",
"updated_at": "2022-09-04T14:37:06.019681Z",
"structure_string": "Sr4 Ca2 I12\n1.0\n7.560840 0.000000 0.000000\n0.000000 7.560840 0.000000\n0.000000 0.000000 14.456775\nSr Ca I\n4 2 12\ndirect\n0.000000 0.000000 0.333494 Sr\n0.000000 0.000000 0.666507 Sr\n0.500000 0.500000 0.166507 Sr\n0.500000 0.500000 0.833494 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.793104 0.206896 0.500000 I\n0.706896 0.706896 0.000000 I\n0.695821 0.695821 0.660215 I\n0.695821 0.695821 0.339786 I\n0.304179 0.304179 0.660215 I\n0.206896 0.793104 0.500000 I\n0.293104 0.293104 0.000000 I\n0.804179 0.195821 0.160215 I\n0.195821 0.804179 0.839786 I\n0.195821 0.804179 0.160215 I\n0.304179 0.304179 0.339786 I\n0.804179 0.195821 0.839786 I\n",
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"spacegroup": 136
},
{
"id": "jvasp-112463",
"created_at": "2022-09-04T14:38:40.591033Z",
"updated_at": "2022-09-04T14:38:40.591059Z",
"structure_string": "Sr4 Ca2 I12\n1.0\n8.410366 -0.013638 0.447800\n-4.471051 7.123493 0.447800\n-0.156929 -0.283233 12.843150\nSr Ca I\n4 2 12\ndirect\n0.295629 0.583673 0.575256 Sr\n0.416328 0.704371 0.924744 Sr\n0.583673 0.295629 0.075256 Sr\n0.704371 0.416327 0.424744 Sr\n-0.013760 0.013760 0.250000 Ca\n0.013760 -0.013759 0.750000 Ca\n0.986835 0.257095 0.432591 I\n0.742905 0.013166 0.067409 I\n0.621415 0.933026 0.694658 I\n0.411396 0.276501 0.628966 I\n0.588605 0.723499 0.371034 I\n0.013166 0.742904 0.567409 I\n0.257096 0.986834 0.932591 I\n0.066974 0.378585 0.805342 I\n0.933027 0.621414 0.194658 I\n0.276501 0.411395 0.128966 I\n0.378585 0.066973 0.305342 I\n0.723500 0.588605 0.871034 I\n",
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"density": 4.208411691638327,
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"volume": 770.8005064864618,
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"formula_full": "Sr4 Ca2 I12",
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{
"id": "jvasp-11588",
"created_at": "2022-09-04T14:37:10.522372Z",
"updated_at": "2022-09-04T14:37:10.522394Z",
"structure_string": "Sr4 Ca1 Mn2 S2 O6\n1.0\n3.880405 -0.000000 -0.000000\n0.000000 3.880405 -0.000000\n-0.000000 -0.000000 16.845178\nSr Ca Mn S O\n4 1 2 2 6\ndirect\n0.000000 0.499999 0.796788 Sr\n0.499999 0.000000 0.203212 Sr\n0.000000 0.499999 0.581134 Sr\n0.499999 0.000000 0.418867 Sr\n0.499999 0.499999 0.000000 Ca\n0.499999 0.000000 0.682274 Mn\n0.000000 0.499999 0.317726 Mn\n0.499999 0.000000 0.888341 S\n0.000000 0.499999 0.111659 S\n0.000000 0.000000 0.698446 O\n0.499999 0.499999 0.698625 O\n0.499999 0.499999 0.301375 O\n0.000000 0.000000 0.301554 O\n0.499999 0.000000 0.565313 O\n0.000000 0.499999 0.434687 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 4.324460909760258,
"density_atomic": 0.05913730698310537,
"volume": 253.64699147164873,
"volume_molar": 10.183319239951922,
"formula_full": "Sr4 Ca1 Mn2 S2 O6",
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{
"id": "jvasp-11590",
"created_at": "2022-09-04T14:37:12.641219Z",
"updated_at": "2022-09-04T14:37:12.641232Z",
"structure_string": "Sr4 Ca1 Fe2 S2 O6\n1.0\n3.891311 0.000000 0.000000\n0.000000 3.891473 0.000000\n0.000000 0.000000 16.772020\nSr Ca Fe S O\n4 1 2 2 6\ndirect\n0.000000 0.500000 0.203784 Sr\n0.500000 0.000000 0.796216 Sr\n0.000000 0.500000 0.417390 Sr\n0.500000 0.000000 0.582609 Sr\n0.500000 0.500000 0.000002 Ca\n0.500000 0.000000 0.319519 Fe\n0.000000 0.500000 0.680480 Fe\n0.500000 0.000000 0.111936 S\n0.000000 0.500000 0.888067 S\n0.000000 0.000000 0.302370 O\n0.500000 0.500000 0.302065 O\n0.500000 0.500000 0.697936 O\n0.000000 0.000000 0.697628 O\n0.500000 0.000000 0.435113 O\n0.000000 0.500000 0.564886 O\n",
"nsites": 15,
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"elements": [
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"formula_full": "Sr4 Ca1 Fe2 S2 O6",
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]
}