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{
"id": "jvasp-117035",
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"structure_string": "Ba2 Sr2 Mg2 Si4 O14\n1.0\n8.155322 -0.000000 0.000000\n0.000000 5.298872 0.089848\n-0.000000 -0.006828 8.161398\nBa Sr Mg Si O\n2 2 2 4 14\ndirect\n0.166536 0.487531 0.088912 Ba\n0.666536 0.512468 0.911088 Ba\n0.833375 0.495831 0.416141 Sr\n0.333375 0.504168 0.583860 Sr\n0.500232 0.997891 0.252667 Mg\n0.000232 0.002108 0.747333 Mg\n0.637837 0.054991 0.600492 Si\n0.137837 0.945008 0.399508 Si\n0.361564 0.043472 0.876397 Si\n0.861564 0.956528 0.123604 Si\n0.139428 0.250273 0.405131 O\n0.639428 0.749726 0.594869 O\n0.809534 0.188541 0.661166 O\n0.309534 0.811458 0.338835 O\n0.193348 0.190515 0.818508 O\n0.693348 0.809484 0.181493 O\n0.499533 0.151982 0.739283 O\n0.422601 0.164866 0.050398 O\n0.077996 0.793609 0.566730 O\n0.577995 0.206390 0.433271 O\n0.358015 0.738374 0.871835 O\n0.999532 0.848017 0.260718 O\n0.922601 0.835133 0.949603 O\n0.858015 0.261625 0.128165 O\n",
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{
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"structure_string": "Sr2 Pr2 Al6 O14\n1.0\n7.921025 0.015328 0.000000\n0.008192 7.921036 0.000000\n0.000000 0.000000 5.231828\nSr Pr Al O\n2 2 6 14\ndirect\n0.160711 0.839288 0.490949 Sr\n0.839288 0.160713 0.490949 Sr\n0.662316 0.662316 0.509700 Pr\n0.337685 0.337685 0.509700 Pr\n0.357564 0.642436 0.039065 Al\n0.855635 0.855636 0.961379 Al\n0.642436 0.357564 0.039065 Al\n0.144365 0.144365 0.961379 Al\n0.500000 0.000000 0.999180 Al\n-0.000000 0.500000 0.999180 Al\n0.833907 0.418622 0.189408 O\n0.338808 0.091478 0.805085 O\n0.091478 0.338808 0.805085 O\n0.581379 0.166094 0.189408 O\n0.908522 0.661192 0.805085 O\n0.418622 0.833907 0.189408 O\n0.849218 0.849219 0.294031 O\n0.000000 0.000000 0.836617 O\n0.150782 0.150782 0.294031 O\n0.631941 0.368059 0.704544 O\n0.661192 0.908523 0.805085 O\n0.368059 0.631942 0.704544 O\n0.500000 0.500000 0.187720 O\n0.166094 0.581379 0.189408 O\n",
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{
"id": "jvasp-116746",
"created_at": "2022-09-04T14:38:43.419193Z",
"updated_at": "2022-09-04T14:38:43.419228Z",
"structure_string": "Li12 Cu4 N8\n1.0\n4.945038 -0.000000 -3.297527\n0.000000 7.242666 0.000000\n0.001913 0.000000 6.593505\nLi Cu N\n12 4 8\ndirect\n0.258294 0.997327 0.911698 Li\n0.340489 0.720900 0.170318 Li\n0.340488 0.779101 0.670319 Li\n0.659511 0.279101 0.829682 Li\n0.258304 0.997363 0.346696 Li\n0.741697 0.497363 0.153304 Li\n0.659512 0.220899 0.329682 Li\n0.258303 0.502637 0.846696 Li\n0.258294 0.502674 0.411698 Li\n0.741706 0.002673 0.088302 Li\n0.741706 0.497327 0.588302 Li\n0.741696 0.002637 0.653304 Li\n0.851515 0.801755 0.425631 Cu\n0.148485 0.301755 0.074369 Cu\n0.148485 0.198245 0.574369 Cu\n0.851515 0.698246 0.925631 Cu\n0.009708 0.750012 0.254732 N\n0.453402 0.042742 0.726713 N\n0.546598 0.542742 0.773288 N\n0.546598 0.957259 0.273287 N\n0.453402 0.457259 0.226713 N\n0.990292 0.249988 0.745268 N\n0.009707 0.749988 0.754733 N\n0.990292 0.250012 0.245268 N\n",
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{
"id": "jvasp-55221",
"created_at": "2022-09-04T14:38:35.891306Z",
"updated_at": "2022-09-04T14:38:35.891341Z",
"structure_string": "Tb16 In4 Rh4\n1.0\n8.339008 -0.000000 4.814529\n2.779670 7.862092 4.814529\n-0.000000 -0.000000 9.629058\nTb In Rh\n16 4 4\ndirect\n0.810209 0.189791 0.810209 Tb\n0.437834 0.437834 0.062166 Tb\n0.810209 0.189791 0.189791 Tb\n0.650191 0.049427 0.650191 Tb\n0.437834 0.062166 0.062166 Tb\n0.062166 0.062166 0.437834 Tb\n0.650191 0.650191 0.049427 Tb\n0.810209 0.810209 0.189791 Tb\n0.062166 0.437834 0.437834 Tb\n0.650191 0.650191 0.650191 Tb\n0.437834 0.062166 0.437834 Tb\n0.062166 0.437834 0.062166 Tb\n0.049427 0.650191 0.650191 Tb\n0.189791 0.810209 0.189791 Tb\n0.189791 0.810209 0.810209 Tb\n0.189791 0.189791 0.810209 Tb\n0.416912 0.416912 0.416912 In\n0.416912 0.749264 0.416912 In\n0.749264 0.416912 0.416912 In\n0.416912 0.416912 0.749264 In\n0.857641 0.427079 0.857641 Rh\n0.427080 0.857640 0.857641 Rh\n0.857641 0.857640 0.857641 Rh\n0.857641 0.857640 0.427080 Rh\n",
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"volume": 631.3007636067118,
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"formula_full": "Tb16 In4 Rh4",
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{
"id": "jvasp-49223",
"created_at": "2022-09-04T14:38:35.902225Z",
"updated_at": "2022-09-04T14:38:35.902245Z",
"structure_string": "Na4 Si6 O14\n1.0\n4.874103 -0.000000 -0.000000\n-2.437051 4.401693 -0.965070\n-0.000000 0.033048 11.580026\nNa Si O\n4 6 14\ndirect\n0.852011 0.297334 0.184230 Na\n0.554677 0.702665 0.315770 Na\n0.147989 0.702665 0.815770 Na\n0.445322 0.297335 0.684230 Na\n0.171293 0.914314 0.114705 Si\n0.828707 0.085686 0.885295 Si\n0.743020 0.914314 0.614705 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 0.500000 -0.000000 Si\n0.256979 0.085686 0.385295 Si\n0.925074 0.719234 0.629151 O\n0.205839 0.280766 0.870850 O\n0.643676 0.000000 0.750000 O\n0.316165 0.729860 0.033444 O\n0.586304 0.270139 0.466556 O\n0.683834 0.270139 0.966556 O\n0.413695 0.729861 0.533444 O\n0.003148 0.752834 0.410466 O\n0.250314 0.247166 0.089534 O\n0.996852 0.247166 0.589535 O\n0.749686 0.752834 0.910466 O\n0.356323 0.000000 0.250000 O\n0.794160 0.719234 0.129151 O\n0.074925 0.280766 0.370849 O\n",
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"density_atomic": 0.09654184565825624,
"volume": 248.59686321884115,
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"formula_full": "Na4 Si6 O14",
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"formula_anonymous": "A2B3C7",
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{
"id": "jvasp-112509",
"created_at": "2022-09-04T14:38:41.927566Z",
"updated_at": "2022-09-04T14:38:41.927596Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.844587 -0.000000 0.000000\n0.000000 4.973810 -0.013460\n-0.000000 -0.194582 14.004377\nLi Mn Co O\n7 2 3 12\ndirect\n0.500001 0.498359 0.005376 Li\n-0.000000 0.341387 0.836499 Li\n0.500001 0.159006 0.668648 Li\n-0.000000 0.996596 0.494991 Li\n-0.000000 0.665391 0.171440 Li\n0.500001 0.846383 0.323162 Li\n0.500001 0.165598 0.170991 Li\n-0.000000 0.011332 0.004247 Mn\n0.500001 0.495278 0.499986 Mn\n-0.000000 0.663283 0.666721 Co\n-0.000000 0.330793 0.330182 Co\n0.500001 0.834768 0.832032 Co\n-0.000000 0.315106 0.073141 O\n0.500001 0.849952 0.072019 O\n-0.000000 0.697174 0.908652 O\n0.500001 0.528455 0.744928 O\n-0.000000 0.348546 0.580635 O\n-0.000000 0.020222 0.256636 O\n0.500001 0.191302 0.417147 O\n0.500001 0.141692 0.917238 O\n0.000000 -0.030295 0.751724 O\n0.500001 0.803925 0.587067 O\n-0.000000 0.642418 0.425314 O\n0.500001 0.483335 0.261225 O\n",
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"volume": 198.1325712486854,
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "jvasp-19306",
"created_at": "2022-09-04T14:38:35.916526Z",
"updated_at": "2022-09-04T14:38:35.916555Z",
"structure_string": "Zn6 Cr4 O14\n1.0\n5.098859 0.000000 0.000000\n-0.000000 4.923794 -1.328114\n0.000000 -0.077150 9.505162\nZn Cr O\n6 4 14\ndirect\n0.718596 0.744945 0.000000 Zn\n0.218596 0.255054 0.000000 Zn\n0.793545 0.571215 0.600896 Zn\n0.293545 0.428785 0.399104 Zn\n0.793545 0.970317 0.399104 Zn\n0.293545 0.029683 0.600896 Zn\n0.754105 0.352768 0.202961 Cr\n0.254105 0.647231 0.797039 Cr\n0.254105 0.850193 0.202962 Cr\n0.754105 0.149806 0.797039 Cr\n0.319426 0.637092 0.000000 O\n0.819426 0.362907 0.000000 O\n0.437090 0.148143 0.154170 O\n0.937090 0.851857 0.845830 O\n0.071806 0.552092 0.254243 O\n0.571806 0.447908 0.745757 O\n0.184445 0.054462 0.404093 O\n0.071806 0.297849 0.745757 O\n0.684445 0.349632 0.404094 O\n0.184445 0.650367 0.595907 O\n0.937090 0.006027 0.154170 O\n0.684445 0.945537 0.595907 O\n0.571806 0.702150 0.254243 O\n0.437090 -0.006026 0.845830 O\n",
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{
"id": "jvasp-116526",
"created_at": "2022-09-04T14:38:43.709393Z",
"updated_at": "2022-09-04T14:38:43.709423Z",
"structure_string": "Ba8 O16\n1.0\n7.766578 0.000000 0.000000\n-0.000000 6.879864 3.975939\n-0.000000 0.088624 8.190429\nBa O\n8 16\ndirect\n0.143604 0.498443 0.686071 Ba\n0.356396 0.498443 0.186070 Ba\n0.856396 0.501556 0.313930 Ba\n0.643604 0.501556 0.813931 Ba\n0.002242 0.958521 0.770532 Ba\n0.497758 0.958521 0.270532 Ba\n0.997759 0.041478 0.229469 Ba\n0.502242 0.041478 0.729469 Ba\n0.792079 0.736445 0.461065 O\n0.707921 0.736445 0.961065 O\n0.390252 0.776151 0.624265 O\n0.109748 0.776151 0.124264 O\n0.609748 0.223848 0.375736 O\n0.890252 0.223848 0.875737 O\n0.298016 0.731936 0.805227 O\n0.390226 0.224162 0.901510 O\n0.701984 0.268063 0.194774 O\n0.798016 0.268063 0.694774 O\n0.292079 0.263554 0.038936 O\n0.109775 0.224162 0.401510 O\n0.609775 0.775837 0.098491 O\n0.890226 0.775837 0.598491 O\n0.201984 0.731936 0.305227 O\n0.207921 0.263554 0.538936 O\n",
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{
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"created_at": "2022-09-04T14:38:42.855428Z",
"updated_at": "2022-09-04T14:38:42.855450Z",
"structure_string": "Ti2 V6 O16\n1.0\n3.558566 0.000564 -1.097176\n-1.108257 12.359038 2.732042\n-0.000599 -0.023494 6.318103\nTi V O\n2 6 16\ndirect\n0.696165 0.641582 0.750919 Ti\n0.696304 0.141581 0.250897 Ti\n0.399100 0.647132 0.151224 V\n0.600029 0.352292 0.847641 V\n0.303741 0.359309 0.247925 V\n0.399261 0.147132 0.651204 V\n0.599835 0.852290 0.347668 V\n0.303600 0.859309 0.747952 V\n0.764596 0.328209 0.200782 O\n0.764450 0.828210 0.700806 O\n0.634193 -0.001209 0.269702 O\n0.634262 0.498793 0.769704 O\n0.557151 0.183954 0.930168 O\n0.556940 0.683952 0.430192 O\n0.442951 0.317482 0.568217 O\n0.237321 0.174319 0.300186 O\n0.361640 0.497762 0.225447 O\n0.361652 0.997764 0.725454 O\n0.867761 0.649448 0.086216 O\n0.237186 0.674319 0.800210 O\n0.135674 0.349720 0.921507 O\n0.135520 0.849719 0.421533 O\n0.442764 0.817481 0.068240 O\n0.867903 0.149450 0.586193 O\n",
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"spacegroup": 8
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{
"id": "jvasp-116557",
"created_at": "2022-09-04T14:38:42.112305Z",
"updated_at": "2022-09-04T14:38:42.112326Z",
"structure_string": "Sr4 P4 O16\n1.0\n6.648433 -0.075416 -1.160737\n-0.021545 7.159019 -0.700311\n-0.429025 0.652276 6.918537\nSr P O\n4 4 16\ndirect\n0.405108 0.347105 0.228069 Sr\n0.594891 0.652896 0.771931 Sr\n0.904772 0.153210 0.727915 Sr\n0.095228 0.846791 0.272085 Sr\n0.604975 0.840897 0.301874 P\n0.395025 0.159103 0.698126 P\n0.895105 0.341116 0.198520 P\n0.104894 0.658884 0.801480 P\n0.943925 0.504432 0.742805 O\n0.056075 0.495569 0.257195 O\n0.288611 0.596699 0.966986 O\n0.711389 0.403301 0.033014 O\n0.001889 0.826210 0.878811 O\n-0.001889 0.173791 0.121189 O\n0.556162 0.004345 0.756801 O\n0.497837 0.325600 0.620990 O\n0.306614 0.210765 0.877100 O\n0.693386 0.789236 0.122900 O\n0.806418 0.290448 0.377080 O\n0.502163 0.674400 0.379010 O\n0.210966 0.096625 0.533180 O\n0.789034 0.903376 0.466820 O\n0.443837 0.995655 0.243199 O\n0.193581 0.709552 0.622920 O\n",
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{
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"created_at": "2022-09-04T14:38:35.262275Z",
"updated_at": "2022-09-04T14:38:35.262302Z",
"structure_string": "Ba3 B3 P3 O15\n1.0\n3.581776 -6.203818 -0.000000\n3.581776 6.203818 0.000000\n0.000000 0.000000 7.039395\nBa B P O\n3 3 3 15\ndirect\n0.000000 0.394932 0.333333 Ba\n0.605069 0.605069 0.000000 Ba\n0.394932 0.000000 0.666667 Ba\n0.093533 0.093533 0.000000 B\n0.906468 0.000000 0.666667 B\n0.000000 0.906468 0.333333 B\n0.000000 0.390382 0.833332 P\n0.609619 0.609619 0.500000 P\n0.390382 0.000000 0.166667 P\n0.571211 0.142794 0.300183 O\n0.860281 0.182805 0.703718 O\n0.322526 0.139720 0.037051 O\n0.817196 0.677475 0.370385 O\n0.139720 0.322526 0.962948 O\n0.677475 0.817196 0.629615 O\n0.959942 0.000000 0.166667 O\n0.428790 0.571584 0.366484 O\n0.428417 0.857207 0.033151 O\n0.142794 0.571211 0.699816 O\n0.571584 0.428790 0.633516 O\n0.000000 0.959942 0.833332 O\n0.040059 0.040059 0.500000 O\n0.182805 0.860281 0.296282 O\n0.857207 0.428417 0.966849 O\n",
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"chemical_system": "B-Ba-O-P",
"density": 4.126004049039999,
"density_atomic": 0.07671643977284115,
"volume": 312.8403777738443,
"volume_molar": 7.8498699598569415,
"formula_full": "Ba3 B3 P3 O15",
"formula_reduced": "BaBPO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.4501639441666665,
"spacegroup": 154
},
{
"id": "jvasp-112910",
"created_at": "2022-09-04T14:38:43.126576Z",
"updated_at": "2022-09-04T14:38:43.126603Z",
"structure_string": "Li7 Co5 O12\n1.0\n2.832241 -0.018899 0.029892\n0.030116 4.927708 0.160825\n-0.152303 -0.308765 13.936524\nLi Co O\n7 5 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.500043 0.830717 0.161823 Li\n-0.000108 0.671753 0.330102 Li\n0.500001 0.500001 0.500000 Li\n0.000110 0.328249 0.669898 Li\n0.499959 0.169285 0.838176 Li\n0.500001 0.500000 -0.000000 Li\n0.000000 0.000000 0.500000 Co\n0.499893 0.170752 0.333564 Co\n0.500109 0.829249 0.666436 Co\n0.000176 0.659435 0.837341 Co\n-0.000173 0.340566 0.162658 Co\n0.500067 0.526511 0.752676 O\n0.500282 0.816666 0.906280 O\n-0.000080 0.648366 0.091068 O\n0.499935 0.473490 0.247324 O\n-0.000003 0.308984 0.413972 O\n0.500137 0.137135 0.579572 O\n0.000221 0.964848 0.743753 O\n0.499720 0.183336 0.093719 O\n-0.000219 0.035153 0.256246 O\n0.499865 0.862866 0.420427 O\n0.000005 0.691017 0.586027 O\n0.000082 0.351635 0.908932 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.565524039210261,
"density_atomic": 0.12328195995623595,
"volume": 194.67568497872517,
"volume_molar": 4.884851572880419,
"formula_full": "Li7 Co5 O12",
"formula_reduced": "Li7Co5O12",
"formula_anonymous": "A5B7C12",
"energy_above_hull": 2.5969173541666666,
"spacegroup": 10
}
]
}