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{
"id": "jvasp-29952",
"created_at": "2022-09-04T14:38:31.336496Z",
"updated_at": "2022-09-04T14:38:31.336530Z",
"structure_string": "Ce4 Dy4 O14\n1.0\n3.061778 -0.000000 2.165005\n-0.152909 7.753625 13.206271\n-0.152909 0.000000 13.206271\nCe Dy O\n4 4 14\ndirect\n0.989492 0.000000 0.005253 Ce\n0.010508 0.500000 0.994746 Ce\n-0.000000 0.250000 0.500000 Ce\n-0.000000 0.750000 -0.000000 Ce\n0.961977 0.000000 0.519011 Dy\n-0.000000 0.250000 -0.000000 Dy\n0.038023 0.500000 0.480988 Dy\n-0.000000 0.750000 0.500000 Dy\n0.751034 0.292096 0.832387 O\n0.248966 0.792096 0.583421 O\n0.751034 0.707905 0.416578 O\n0.732001 0.000000 0.884000 O\n0.745617 0.500000 0.377191 O\n0.254300 0.760746 0.112103 O\n0.254383 0.000000 0.622808 O\n0.745700 0.260746 0.366404 O\n0.267999 0.500000 0.116000 O\n0.785031 0.500000 0.857484 O\n0.248966 0.207904 0.167613 O\n0.214970 0.000000 0.142515 O\n0.254300 0.239254 0.633595 O\n0.745699 0.739255 0.887895 O\n",
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{
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"updated_at": "2022-09-04T14:38:31.224382Z",
"structure_string": "Ca8 Ir2 O12\n1.0\n6.571305 0.017781 -0.101266\n-0.103113 6.570519 -0.101266\n0.017456 0.017781 6.572061\nCa Ir O\n8 2 12\ndirect\n0.612221 0.250000 0.887778 Ca\n0.112222 0.387779 0.750000 Ca\n0.750000 0.112221 0.387778 Ca\n0.387779 0.750000 0.112220 Ca\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.749999 Ca\n0.250001 0.887779 0.612220 Ca\n0.887779 0.612221 0.249999 Ca\n0.500000 0.500000 0.499999 Ir\n0.000000 0.000000 0.000000 Ir\n0.073049 0.944201 0.297641 O\n0.444201 0.573049 0.797641 O\n0.202358 0.555799 0.426951 O\n0.426951 0.202358 0.555799 O\n0.555799 0.426951 0.202357 O\n0.055800 0.702358 0.926951 O\n0.926951 0.055799 0.702357 O\n0.702358 0.926951 0.055798 O\n0.797642 0.444200 0.573048 O\n0.573049 0.797642 0.444200 O\n0.297642 0.073048 0.944200 O\n0.944200 0.297642 0.073048 O\n",
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"volume": 283.7967686452594,
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"formula_full": "Ca8 Ir2 O12",
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"formula_anonymous": "AB4C6",
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{
"id": "jvasp-27534",
"created_at": "2022-09-04T14:38:35.911788Z",
"updated_at": "2022-09-04T14:38:35.911811Z",
"structure_string": "Sr2 P12 Pt8\n1.0\n5.814618 0.000806 0.050244\n0.192227 5.811440 0.050244\n-0.007541 -0.007296 11.588201\nSr P Pt\n2 12 8\ndirect\n0.597912 0.402089 0.250000 Sr\n0.402089 0.597912 0.750000 Sr\n0.129821 0.089453 0.305365 P\n0.608863 0.116376 0.948766 P\n0.116376 0.608862 0.448766 P\n0.391138 0.883625 0.051233 P\n0.615779 0.885576 0.446900 P\n0.883625 0.391138 0.551233 P\n0.384222 0.114425 0.553099 P\n0.885576 0.615778 0.946900 P\n0.089454 0.129820 0.805365 P\n0.870180 0.910547 0.694635 P\n0.910547 0.870180 0.194635 P\n0.114425 0.384222 0.053099 P\n0.506706 0.922687 0.249781 Pt\n0.922687 0.506706 0.749781 Pt\n0.493295 0.077313 0.750218 Pt\n0.500000 0.500000 0.500000 Pt\n0.500000 0.500000 -0.000000 Pt\n0.000000 -0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.077314 0.493295 0.250218 Pt\n",
"nsites": 22,
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"elements": [
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"density": 8.93743705778744,
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"volume": 391.58288574655273,
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"formula_full": "Sr2 P12 Pt8",
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"formula_anonymous": "AB4C6",
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{
"id": "jvasp-112180",
"created_at": "2022-09-04T14:38:45.095455Z",
"updated_at": "2022-09-04T14:38:45.095490Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.944380 -0.161970 -0.412784\n-1.323377 4.344031 -0.436040\n0.200221 -0.030658 10.622988\nCd H C O\n1 10 7 4\ndirect\n0.644262 0.597690 0.173070 Cd\n0.719478 0.510911 0.629963 H\n0.514446 0.430599 0.849310 H\n0.143745 0.512868 0.778971 H\n0.001445 0.994295 0.625595 H\n0.415510 0.976448 0.691040 H\n0.420430 0.947830 0.993929 H\n0.849045 0.872968 0.838402 H\n0.781528 0.339975 0.424920 H\n0.626134 0.980636 0.487402 H\n0.309304 0.502254 0.549653 H\n0.254907 0.054505 0.350337 C\n0.552624 0.179522 0.460264 C\n0.462919 0.352339 0.578913 C\n0.270280 0.139245 0.670927 C\n0.242546 0.318527 0.797709 C\n0.000411 0.113020 0.878400 C\n0.923868 0.226548 0.990876 C\n0.077797 0.510834 0.054233 O\n0.013596 0.790664 0.354669 O\n0.246670 0.201872 0.255633 O\n0.645443 0.042785 0.053125 O\n",
"nsites": 22,
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"elements": [
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"C",
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"chemical_system": "C-Cd-H-O",
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"density_atomic": 0.12219074879161233,
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"formula_full": "Cd1 H10 C7 O4",
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"formula_anonymous": "AB4C7D10",
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{
"id": "jvasp-113185",
"created_at": "2022-09-04T14:38:45.031666Z",
"updated_at": "2022-09-04T14:38:45.031690Z",
"structure_string": "Ni4 P4 O14\n1.0\n4.466213 0.006699 0.000000\n-0.669946 5.181965 0.000000\n-0.000000 -0.000000 9.896799\nNi P O\n4 4 14\ndirect\n0.099281 0.420746 0.656788 Ni\n0.099281 0.920747 0.843212 Ni\n0.900717 0.579255 0.343212 Ni\n0.900718 0.079254 0.156788 Ni\n0.355486 0.157246 0.387792 P\n0.644513 0.342754 0.887792 P\n0.355486 0.657247 0.112208 P\n0.644513 0.842755 0.612208 P\n0.785225 0.123329 0.957470 O\n0.785224 0.623330 0.542530 O\n0.614776 0.260061 0.292670 O\n0.614775 0.760061 0.207330 O\n0.385223 0.239940 0.792670 O\n0.385223 0.739940 0.707330 O\n0.112570 0.961937 0.322255 O\n0.112571 0.461936 0.177745 O\n0.887428 0.038064 0.677745 O\n0.214774 0.376671 0.457470 O\n0.500000 0.000000 0.500000 O\n0.499999 0.500001 -0.000000 O\n0.887428 0.538065 0.822255 O\n0.214774 0.876672 0.042530 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Ni-O-P",
"density": 4.2232969736263515,
"density_atomic": 0.09603063822117486,
"volume": 229.0935518863289,
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"formula_full": "Ni4 P4 O14",
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{
"id": "jvasp-44540",
"created_at": "2022-09-04T14:38:31.301465Z",
"updated_at": "2022-09-04T14:38:31.301504Z",
"structure_string": "K2 Hf2 P2 C2 O14\n1.0\n0.000000 5.295937 -0.395681\n6.594829 0.000000 0.000000\n0.000000 0.600395 -9.496324\nK Hf P C O\n2 2 2 2 14\ndirect\n0.918017 0.628084 0.140667 K\n0.081984 0.128084 0.859332 K\n0.266047 0.230466 0.336675 Hf\n0.733955 0.730466 0.663324 Hf\n0.295892 0.733106 0.435285 P\n0.704109 0.233106 0.564714 P\n0.475859 0.244584 0.076359 C\n0.524142 0.744584 0.923640 C\n0.394436 0.753214 0.814069 O\n0.736625 0.420881 0.656051 O\n0.743877 0.044471 0.653377 O\n0.099486 0.737281 0.570502 O\n0.436693 0.230704 0.518054 O\n0.563309 0.730704 0.481945 O\n0.605565 0.253214 0.185930 O\n0.256124 0.544471 0.346622 O\n0.263376 0.920881 0.343948 O\n0.777854 0.742609 0.880341 O\n0.222147 0.242609 0.119659 O\n0.430542 0.736750 0.050008 O\n0.900516 0.237281 0.429497 O\n0.569458 0.236750 -0.050008 O\n",
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"elements": [
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],
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"volume_molar": 9.035948546613856,
"formula_full": "K2 Hf2 P2 C2 O14",
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{
"id": "jvasp-57109",
"created_at": "2022-09-04T14:38:31.468371Z",
"updated_at": "2022-09-04T14:38:31.468407Z",
"structure_string": "K4 Ge4 Pb2 S12\n1.0\n8.546502 -0.006100 -0.046185\n-3.515192 7.790132 -0.046185\n-0.000408 -0.000631 8.941315\nK Ge Pb S\n4 4 2 12\ndirect\n0.457949 0.735721 0.517154 K\n0.542051 0.264279 0.482847 K\n0.264278 0.542051 0.982847 K\n0.735721 0.457949 0.017154 K\n0.342605 0.025495 0.061866 Ge\n0.657395 0.974505 0.938134 Ge\n0.974505 0.657395 0.438134 Ge\n0.025494 0.342605 0.561866 Ge\n0.981005 0.018995 0.250000 Pb\n0.018995 0.981005 0.750000 Pb\n0.918156 0.523187 0.667629 S\n0.523187 0.918156 0.167629 S\n0.083821 0.816986 0.039030 S\n0.916178 0.183014 0.960971 S\n0.816985 0.083821 0.539029 S\n0.258536 0.347505 0.668232 S\n0.081844 0.476813 0.332372 S\n0.652495 0.741464 0.831768 S\n0.476813 0.081844 0.832371 S\n0.183014 0.916179 0.460971 S\n0.741464 0.652495 0.331768 S\n0.347505 0.258536 0.168233 S\n",
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"formula_anonymous": "AB2C2D6",
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{
"id": "jvasp-59058",
"created_at": "2022-09-04T14:38:35.791649Z",
"updated_at": "2022-09-04T14:38:35.791658Z",
"structure_string": "Ba8 I12 O2\n1.0\n5.476473 -9.485529 -0.000000\n5.476473 9.485529 0.000000\n-0.000000 -0.000000 8.462760\nBa I O\n8 12 2\ndirect\n0.406870 0.203435 0.128198 Ba\n0.203435 0.406870 0.628198 Ba\n0.203435 0.796565 0.628198 Ba\n0.796565 0.203435 0.128198 Ba\n0.796565 0.593130 0.128198 Ba\n0.593130 0.796565 0.628198 Ba\n0.666667 0.333333 0.525309 Ba\n0.333333 0.666667 0.025309 Ba\n0.467871 0.935741 0.325924 I\n0.532129 0.467871 0.825924 I\n0.935741 0.467871 0.825924 I\n0.064258 0.532129 0.325924 I\n0.467871 0.532129 0.325924 I\n0.532129 0.064258 0.825924 I\n0.136874 0.863126 0.013655 I\n0.863125 0.726251 0.513655 I\n0.863126 0.136874 0.513655 I\n0.136874 0.273748 0.013655 I\n0.273748 0.136874 0.513655 I\n0.726251 0.863125 0.013655 I\n0.666667 0.333333 0.223247 O\n0.333333 0.666667 0.723247 O\n",
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{
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"created_at": "2022-09-04T14:38:31.547415Z",
"updated_at": "2022-09-04T14:38:31.547431Z",
"structure_string": "Na12 Co2 Se8\n1.0\n4.626511 -8.013352 -0.000000\n4.626511 8.013352 0.000000\n-0.000000 -0.000000 7.126032\nNa Co Se\n12 2 8\ndirect\n0.294984 0.147492 0.466727 Na\n0.943536 0.471768 0.141369 Na\n0.471768 0.943536 0.641369 Na\n0.528232 0.056464 0.141369 Na\n0.528232 0.471768 0.141369 Na\n0.056464 0.528232 0.641369 Na\n0.471768 0.528232 0.641369 Na\n0.852508 0.147492 0.466727 Na\n0.852508 0.705016 0.466727 Na\n0.147492 0.294984 0.966727 Na\n0.147492 0.852508 0.966727 Na\n0.705016 0.852508 0.966727 Na\n0.666667 0.333333 0.756405 Co\n0.333333 0.666667 0.256405 Co\n0.811311 0.188689 0.865305 Se\n0.666667 0.333333 0.414690 Se\n0.333333 0.666667 0.914690 Se\n0.377377 0.188689 0.865305 Se\n0.188689 0.811311 0.365306 Se\n0.188689 0.377377 0.365306 Se\n0.811311 0.622623 0.865305 Se\n0.622623 0.811311 0.365306 Se\n",
"nsites": 22,
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],
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},
{
"id": "jvasp-40208",
"created_at": "2022-09-04T14:38:36.246256Z",
"updated_at": "2022-09-04T14:38:36.246277Z",
"structure_string": "Ca8 Sn2 S12\n1.0\n-0.000578 -6.495785 4.514746\n5.626901 3.247399 4.513375\n-5.624680 3.249346 4.514755\nCa Sn S\n8 2 12\ndirect\n0.750007 0.750001 0.750266 Ca\n0.250010 0.250000 0.250263 Ca\n0.250008 0.636324 0.863937 Ca\n0.636334 0.863677 0.250263 Ca\n0.863683 0.250001 0.636588 Ca\n0.363685 0.136326 0.750262 Ca\n0.136333 0.750000 0.363938 Ca\n0.750010 0.363674 0.136588 Ca\n0.500009 0.499995 0.500271 Sn\n0.000005 0.000003 0.000269 Sn\n0.686904 0.051394 0.935057 S\n0.186903 0.434791 0.551656 S\n0.551402 0.186895 0.435056 S\n0.434800 0.551394 0.187154 S\n0.065219 0.313107 0.948871 S\n0.565216 0.448608 0.813368 S\n0.313118 0.948604 0.065473 S\n0.813116 0.565211 0.448873 S\n0.448613 0.813109 0.565474 S\n0.051401 0.934789 0.687154 S\n0.948618 0.065209 0.313368 S\n0.934799 0.686893 0.051658 S\n",
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"elements": [
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"volume": 494.93425744240534,
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{
"id": "jvasp-59049",
"created_at": "2022-09-04T14:38:35.715018Z",
"updated_at": "2022-09-04T14:38:35.715057Z",
"structure_string": "Ag6 Sn2 P14\n1.0\n0.000000 6.433099 -0.000832\n11.198233 0.000000 0.000000\n0.000000 -2.070377 -6.258211\nAg Sn P\n6 2 14\ndirect\n0.927609 0.750000 0.674646 Ag\n0.072391 0.250000 0.325353 Ag\n0.309766 0.897690 0.683153 Ag\n0.690233 0.397690 0.316847 Ag\n0.690233 0.102310 0.316847 Ag\n0.309766 0.602310 0.683153 Ag\n0.308127 0.750000 0.040301 Sn\n0.691872 0.250000 0.959698 Sn\n0.196891 0.590222 0.284108 P\n0.803108 0.090223 0.715892 P\n0.803108 0.409777 0.715892 P\n0.196891 0.909777 0.284108 P\n0.721388 0.589968 0.804379 P\n0.278611 0.089968 0.195620 P\n0.166576 0.080246 0.840408 P\n0.721388 0.910031 0.804379 P\n0.833424 0.580246 0.159592 P\n0.730662 0.750000 0.276562 P\n0.166576 0.419753 0.840408 P\n0.833424 0.919753 0.159592 P\n0.278611 0.410031 0.195620 P\n0.269338 0.250000 0.723437 P\n",
"nsites": 22,
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"elements": [
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"volume": 450.85668905337525,
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"formula_full": "Ag6 Sn2 P14",
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{
"id": "jvasp-44547",
"created_at": "2022-09-04T14:38:31.643123Z",
"updated_at": "2022-09-04T14:38:31.643149Z",
"structure_string": "K2 Sn2 P2 C2 O14\n1.0\n0.000000 5.031248 -0.450114\n6.529754 0.000000 0.000000\n0.000000 0.576698 -9.586142\nK Sn P C O\n2 2 2 2 14\ndirect\n0.914792 0.649640 0.147400 K\n0.085209 0.149641 0.852600 K\n0.268707 0.229500 0.342992 Sn\n0.731294 0.729500 0.657007 Sn\n0.306238 0.732123 0.431608 P\n0.693763 0.232123 0.568392 P\n0.464857 0.241024 0.083212 C\n0.535143 0.741023 0.916788 C\n0.389737 0.743136 0.811071 O\n0.744700 0.416320 0.660524 O\n0.746832 0.045446 0.657721 O\n0.127363 0.734646 0.576174 O\n0.398664 0.230228 0.538270 O\n0.601336 0.730228 0.461729 O\n0.610263 0.243137 0.188928 O\n0.253169 0.545445 0.342278 O\n0.255301 0.916319 0.339476 O\n0.798976 0.739424 0.870105 O\n0.201025 0.239424 0.129894 O\n0.438114 0.740660 0.043087 O\n0.872638 0.234647 0.423825 O\n0.561886 0.240660 -0.043088 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Sn",
"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-Sn",
"density": 3.3163264943441657,
"density_atomic": 0.07023442071438518,
"volume": 313.23672604156656,
"volume_molar": 8.574343888290326,
"formula_full": "K2 Sn2 P2 C2 O14",
"formula_reduced": "KSnPCO7",
"formula_anonymous": "ABCDE7",
"energy_above_hull": 2.61550179090909,
"spacegroup": 4
}
]
}