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{
"id": "jvasp-119408",
"created_at": "2022-09-04T14:38:51.154594Z",
"updated_at": "2022-09-04T14:38:51.154617Z",
"structure_string": "K1 Cu2 S2 O10\n1.0\n4.891670 -0.031815 2.122152\n1.235407 4.733203 2.122152\n-0.194533 -0.149267 8.241651\nK Cu S O\n1 2 2 10\ndirect\n0.500001 0.500000 0.500000 K\n0.000000 0.500000 -0.000000 Cu\n0.500000 0.000001 -0.000000 Cu\n0.062770 0.062769 0.724447 S\n0.937231 0.937231 0.275553 S\n0.162739 0.162738 0.826433 O\n0.837262 0.837262 0.173566 O\n0.166655 0.166654 0.528014 O\n0.833346 0.833346 0.471985 O\n0.742979 0.157389 0.773091 O\n0.157390 0.742978 0.773091 O\n0.257022 0.842610 0.226909 O\n0.842611 0.257022 0.226909 O\n0.338761 0.338761 0.043159 O\n0.661240 0.661239 0.956840 O\n",
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{
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"structure_string": "Cr3 Co1 P4 O16\n1.0\n5.640612 -0.000000 0.000000\n0.000000 4.698160 0.036831\n-0.000000 -0.000132 9.726031\nCr Co P O\n3 1 4 16\ndirect\n-0.000000 0.446785 0.770181 Cr\n0.500000 0.556491 0.230539 Cr\n0.500000 0.946045 0.732352 Cr\n-0.000000 0.058034 0.268833 Co\n0.500000 0.123114 0.411992 P\n0.500000 0.382103 0.915269 P\n-0.000000 0.608489 0.085617 P\n-0.000000 0.887297 0.587272 P\n0.787813 0.731537 0.666894 O\n0.500000 0.804531 0.385479 O\n0.500000 0.701981 0.891337 O\n0.216289 0.754118 0.161892 O\n0.783711 0.754118 0.161892 O\n-0.000000 0.684568 0.932677 O\n0.500000 0.312388 0.067990 O\n-0.000000 0.206107 0.612060 O\n0.288442 0.228929 0.836099 O\n-0.000000 0.287581 0.105427 O\n0.212187 0.731537 0.666894 O\n0.710022 0.282622 0.335765 O\n0.289978 0.282622 0.335765 O\n0.500000 0.178713 0.566031 O\n0.711557 0.228929 0.836099 O\n-0.000000 0.821366 0.435645 O\n",
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"formula_reduced": "Cr3Co(PO4)4",
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{
"id": "jvasp-111648",
"created_at": "2022-09-04T14:38:52.107379Z",
"updated_at": "2022-09-04T14:38:52.107396Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.839418 -0.003879 0.245291\n1.375358 6.140445 0.724476\n0.282582 -0.089544 13.247723\nLi Mn Co O\n8 2 4 14\ndirect\n0.139893 0.932223 0.787701 Li\n0.003621 0.504442 0.488885 Li\n0.863281 0.056602 0.217182 Li\n0.578126 0.207385 0.636662 Li\n0.435035 0.784976 0.345538 Li\n0.267552 0.380268 0.084105 Li\n0.712270 0.636064 0.938686 Li\n0.567439 0.713937 0.151216 Li\n0.002216 0.991673 0.003569 Mn\n0.858953 0.569776 0.712269 Mn\n0.286919 0.854957 0.571335 Co\n0.141265 0.433704 0.283903 Co\n0.714995 0.141476 0.428736 Co\n0.428362 0.287246 0.855864 Co\n0.869718 0.309710 0.950865 O\n0.559478 0.982407 0.898174 O\n0.422278 0.542094 0.613135 O\n0.272130 0.122564 0.333203 O\n-0.009321 0.263363 0.754984 O\n0.843866 0.835759 0.476450 O\n0.708459 0.390595 0.192394 O\n0.133887 0.701777 0.029988 O\n0.725393 0.876778 0.672717 O\n0.584127 0.446166 0.385926 O\n0.432106 0.042834 0.092846 O\n0.155996 0.159557 0.528847 O\n0.005466 0.735197 0.254162 O\n0.296502 0.596464 0.810661 O\n",
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"density_atomic": 0.12132969902835514,
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "jvasp-119642",
"created_at": "2022-09-04T14:38:52.090522Z",
"updated_at": "2022-09-04T14:38:52.090550Z",
"structure_string": "Zr2 V2 Cu2 S8\n1.0\n6.265306 -0.011807 -3.511659\n-2.140657 5.858715 -3.560758\n0.028583 0.011807 7.182270\nZr V Cu S\n2 2 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n-0.000000 0.000000 0.500000 V\n-0.000000 0.500000 0.000000 V\n0.382785 0.632786 0.750000 Cu\n0.617215 0.367215 0.250000 Cu\n0.244017 0.745146 0.001128 S\n0.244017 0.242890 0.498872 S\n0.224555 0.745855 0.478701 S\n0.767153 0.745855 0.021299 S\n0.755983 0.254855 -0.001128 S\n0.755983 0.757111 0.501128 S\n0.775445 0.254146 0.521299 S\n0.232846 0.254146 0.978701 S\n",
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{
"id": "jvasp-119741",
"created_at": "2022-09-04T14:38:52.328939Z",
"updated_at": "2022-09-04T14:38:52.328976Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n5.780368 0.000113 -2.397113\n3.966873 7.027382 1.397994\n0.009111 -0.034135 8.189741\nLi Co Si O\n4 4 4 16\ndirect\n0.499994 0.500008 0.499992 Li\n0.000004 0.749997 0.750003 Li\n0.499996 0.000006 -0.000006 Li\n0.000005 0.249998 0.250002 Li\n0.500005 0.875001 0.374997 Co\n-0.000009 0.125003 0.624998 Co\n0.500005 0.375001 0.874997 Co\n-0.000009 0.625002 0.124998 Co\n0.499995 0.250005 0.249995 Si\n0.000005 -0.000007 0.000006 Si\n0.499996 0.750004 0.749995 Si\n0.000007 0.499995 0.500006 Si\n0.583436 0.533056 0.749347 O\n0.083441 0.283048 0.499349 O\n0.174246 0.370504 0.154207 O\n0.674252 0.120504 0.904209 O\n0.174245 0.870505 0.654206 O\n0.674252 0.620504 0.404208 O\n0.632853 0.750652 0.966947 O\n0.609460 0.845792 0.629497 O\n0.632854 0.250651 0.466947 O\n0.132858 0.000649 0.216955 O\n0.609460 0.345792 0.129497 O\n0.109455 0.095791 0.879497 O\n0.083441 0.783048 -0.000651 O\n0.109456 0.595790 0.379498 O\n0.132858 0.500650 0.716954 O\n0.583436 0.033056 0.249348 O\n",
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],
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"density_atomic": 0.08397702820977969,
"volume": 333.4245161671393,
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"formula_full": "Li4 Co4 Si4 O16",
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{
"id": "jvasp-116658",
"created_at": "2022-09-04T14:38:51.261147Z",
"updated_at": "2022-09-04T14:38:51.261166Z",
"structure_string": "Sm2 Fe5 Co12 C1\n1.0\n6.313209 0.003924 0.716150\n0.609899 6.237503 0.681604\n0.012875 0.003924 6.353685\nSm Fe Co C\n2 5 12 1\ndirect\n0.659882 0.640014 0.659882 Sm\n0.340119 0.359984 0.340119 Sm\n0.904332 0.901688 0.904331 Fe\n0.095669 0.098310 0.095669 Fe\n0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 -0.000000 Fe\n0.000000 -0.000000 0.500000 Fe\n0.716990 0.283263 0.999749 Co\n0.000252 0.716735 0.283011 Co\n0.283011 0.716735 0.000251 Co\n0.999749 0.283263 0.716989 Co\n0.717285 -0.000001 0.282716 Co\n0.342722 0.348774 0.856396 Co\n0.143605 0.651224 0.657279 Co\n0.655341 0.145654 0.655341 Co\n0.282716 -0.000001 0.717285 Co\n0.856396 0.348774 0.342721 Co\n0.344660 0.854344 0.344659 Co\n0.657279 0.651224 0.143604 Co\n0.500001 -0.000001 0.500000 C\n",
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"formula_full": "Sm2 Fe5 Co12 C1",
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{
"id": "jvasp-111653",
"created_at": "2022-09-04T14:38:52.511987Z",
"updated_at": "2022-09-04T14:38:52.512016Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.842429 -0.017609 0.041628\n0.029392 4.977539 0.130239\n-0.205899 -0.198308 14.019817\nLi Mn Co O\n7 2 3 12\ndirect\n0.000111 0.340349 0.175585 Li\n0.499802 0.161337 0.344408 Li\n0.999824 0.993363 0.493643 Li\n0.499924 0.839266 0.657221 Li\n0.000033 0.662950 0.826690 Li\n0.500106 0.496820 0.000080 Li\n-0.000089 0.668411 0.340547 Li\n0.000082 0.000196 -0.002453 Mn\n0.500075 0.824714 0.172691 Mn\n-0.000031 0.335549 0.666599 Co\n0.500031 0.164078 0.831816 Co\n0.499922 0.504935 0.497613 Co\n0.500121 0.849414 0.918536 O\n0.500055 0.144572 0.074809 O\n0.000039 0.987605 0.239492 O\n0.499881 0.815758 0.424782 O\n-0.000090 0.638098 0.581668 O\n0.499960 0.469896 0.747903 O\n0.000014 0.306043 0.912539 O\n0.500095 0.523812 0.240663 O\n-0.000044 0.350120 0.427694 O\n0.499992 0.200988 0.590219 O\n0.000044 0.028699 0.754109 O\n0.000137 0.693027 0.083150 O\n",
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{
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"created_at": "2022-09-04T14:38:52.485399Z",
"updated_at": "2022-09-04T14:38:52.485423Z",
"structure_string": "Na8 Ca4 Si2 P8\n1.0\n9.094383 -0.012606 0.164673\n-4.506472 7.899347 0.164673\n0.000508 0.000873 6.957960\nNa Ca Si P\n8 4 2 8\ndirect\n0.474266 0.942949 0.389212 Na\n0.942948 0.474265 0.889212 Na\n0.863638 0.719728 0.179357 Na\n0.283481 0.133450 0.227669 Na\n0.850949 0.140505 0.204483 Na\n0.133450 0.283481 0.727669 Na\n0.719728 0.863638 0.679357 Na\n0.140506 0.850950 0.704483 Na\n0.529641 0.479642 0.884918 Ca\n0.528142 0.052940 0.890431 Ca\n0.052941 0.528142 0.390431 Ca\n0.479642 0.529641 0.384918 Ca\n0.662849 0.329929 0.499945 Si\n0.329929 0.662849 -0.000055 Si\n0.390542 0.201528 0.624167 P\n0.659186 0.335169 0.169505 P\n0.335169 0.659186 0.669505 P\n0.201529 0.390542 0.124167 P\n0.610073 0.802864 0.089346 P\n0.201544 0.807099 0.104956 P\n0.802864 0.610073 0.589346 P\n0.807098 0.201543 0.604956 P\n",
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{
"id": "jvasp-119395",
"created_at": "2022-09-04T14:38:51.109790Z",
"updated_at": "2022-09-04T14:38:51.109822Z",
"structure_string": "Li2 Co4 O7 F1\n1.0\n4.944561 0.055108 2.774325\n1.625868 4.669932 2.774325\n0.023302 0.016757 5.666905\nLi Co O F\n2 4 7 1\ndirect\n0.500179 0.500178 -0.003495 Li\n0.883911 0.883912 0.867341 Li\n0.114621 0.114621 0.134326 Co\n0.492981 0.003000 0.492117 Co\n0.003000 0.492981 0.492117 Co\n0.501669 0.501669 0.506056 Co\n0.737143 0.737143 0.287016 O\n0.752575 0.290544 0.713629 O\n0.290543 0.752575 0.713629 O\n0.717238 0.248018 0.282913 O\n0.250732 0.250732 0.271852 O\n0.248018 0.717238 0.282913 O\n0.259974 0.259975 0.720900 O\n0.746829 0.746829 0.739256 F\n",
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{
"id": "jvasp-117263",
"created_at": "2022-09-04T14:38:52.027095Z",
"updated_at": "2022-09-04T14:38:52.027123Z",
"structure_string": "Li6 Mo2 P4 O18\n1.0\n6.395873 0.019951 -3.129009\n-0.332518 7.061015 0.144094\n-0.019198 -0.007942 7.873272\nLi Mo P O\n6 2 4 18\ndirect\n0.953597 0.760559 0.821293 Li\n0.000963 0.494890 0.505890 Li\n0.446569 0.346192 0.745428 Li\n0.559061 0.660773 0.256461 Li\n0.156952 0.251857 0.177989 Li\n0.771420 -0.006802 0.000982 Li\n0.490324 0.003199 0.491733 Mo\n-0.002871 0.996319 0.505385 Mo\n0.386928 0.760406 0.811098 P\n0.104465 0.694431 0.249097 P\n0.615268 0.242434 0.189603 P\n0.874642 0.301668 0.750223 P\n0.452242 0.141096 0.257847 O\n0.898258 0.513753 0.747779 O\n0.989976 0.799767 0.065486 O\n0.317334 0.574377 0.704250 O\n0.631589 0.241045 0.635406 O\n0.517844 0.241164 0.977732 O\n0.531786 0.881704 0.736963 O\n0.807818 0.105492 0.255904 O\n0.107663 0.482069 0.254404 O\n0.504143 0.761086 0.022822 O\n0.345850 0.771207 0.345481 O\n0.951994 0.191863 0.933710 O\n0.690138 0.427470 0.297715 O\n0.002574 0.753430 0.384291 O\n-0.008726 0.233897 0.628935 O\n0.230468 0.086233 0.467856 O\n0.177715 0.876897 0.748922 O\n0.752175 0.911514 0.529292 O\n",
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{
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"created_at": "2022-09-04T14:38:51.334850Z",
"updated_at": "2022-09-04T14:38:51.334878Z",
"structure_string": "Li4 V2 C4 O12\n1.0\n4.975093 -0.043298 -1.524932\n-2.455224 5.610883 0.721330\n-0.077006 0.067218 8.691316\nLi V C O\n4 2 4 12\ndirect\n0.209997 0.466147 0.162464 Li\n0.798500 0.966208 0.337783 Li\n0.499620 0.045433 0.662341 Li\n0.588216 0.545606 0.837709 Li\n0.864096 0.506201 0.500225 V\n0.113826 0.005781 0.000207 V\n0.844337 0.604823 0.202396 C\n0.392146 0.104965 0.298143 C\n-0.004462 0.907098 0.702422 C\n0.042854 0.406891 0.798159 C\n0.784333 0.904694 0.755202 O\n0.965443 0.866035 0.554304 O\n0.246923 0.950932 0.809953 O\n0.187150 0.450692 0.691225 O\n0.551304 0.146433 0.446384 O\n0.492486 0.061280 0.191127 O\n0.129921 0.106798 0.244665 O\n0.855103 0.645882 0.054238 O\n0.051978 0.561078 0.309863 O\n0.160216 0.365281 0.946424 O\n0.635609 0.607140 0.255291 O\n0.778800 0.405060 0.744565 O\n",
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"formula_full": "Li4 V2 C4 O12",
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{
"id": "jvasp-111825",
"created_at": "2022-09-04T14:38:52.315353Z",
"updated_at": "2022-09-04T14:38:52.315383Z",
"structure_string": "Ca2 Sm2 Al6 O14\n1.0\n7.781663 -0.007141 0.000000\n-0.076513 7.781290 0.000000\n0.000000 0.000000 5.111727\nCa Sm Al O\n2 2 6 14\ndirect\n0.659283 0.659283 0.483487 Ca\n0.340717 0.340717 0.483487 Ca\n0.837994 0.162006 0.510429 Sm\n0.162006 0.837994 0.510429 Sm\n0.500000 0.000000 0.003762 Al\n0.000000 0.500000 0.003762 Al\n0.854611 0.854611 0.041341 Al\n0.643400 0.356600 0.956817 Al\n0.145389 0.145389 0.041341 Al\n0.356600 0.643400 0.956817 Al\n0.912500 0.662417 0.202355 O\n0.595975 0.157575 0.799983 O\n0.087500 0.337583 0.202355 O\n0.404025 0.842425 0.799983 O\n0.157575 0.595975 0.799983 O\n0.337583 0.087500 0.202355 O\n0.647104 0.352896 0.297661 O\n0.662417 0.912500 0.202355 O\n0.352896 0.647104 0.297661 O\n0.135153 0.135153 0.699458 O\n0.500000 0.500000 0.813188 O\n0.864847 0.864847 0.699458 O\n0.842425 0.404025 0.799983 O\n0.000000 0.000000 0.191557 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Sm",
"Al",
"O"
],
"chemical_system": "Al-Ca-O-Sm",
"density": 4.113571009833318,
"density_atomic": 0.07753958794265255,
"volume": 309.51931312493105,
"volume_molar": 7.766536964903542,
"formula_full": "Ca2 Sm2 Al6 O14",
"formula_reduced": "CaSmAl3O7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 2.0568310162500003,
"spacegroup": 35
}
]
}