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{
"id": "jvasp-21468",
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"structure_string": "Nd2 P6 O18\n1.0\n7.080709 0.006610 -0.000000\n-1.856778 6.832925 -0.000000\n-0.000000 -0.000000 7.306774\nNd P O\n2 6 18\ndirect\n0.123469 0.123469 0.250000 Nd\n0.876530 0.876530 0.750000 Nd\n0.747975 0.747975 0.250000 P\n0.252024 0.252024 0.750000 P\n0.313872 0.664241 0.205273 P\n0.686128 0.335758 0.705273 P\n0.664241 0.313872 0.294727 P\n0.335758 0.686127 0.794726 P\n0.175372 0.785888 0.788904 O\n0.824628 0.214111 0.288904 O\n0.785889 0.175372 0.711095 O\n0.214111 0.824627 0.211095 O\n0.132606 0.174831 0.918585 O\n0.253597 0.471360 0.704299 O\n0.825169 0.867393 0.081414 O\n0.624196 0.375804 0.500000 O\n0.375804 0.624195 0.000000 O\n0.471550 0.217022 0.210632 O\n0.528450 0.782977 0.710632 O\n0.217022 0.471550 0.289367 O\n0.782978 0.528450 0.789367 O\n0.528640 0.746402 0.295701 O\n0.471360 0.253597 0.795700 O\n0.746402 0.528640 0.204299 O\n0.174831 0.132606 0.581414 O\n0.867394 0.825169 0.418586 O\n",
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{
"id": "jvasp-29384",
"created_at": "2022-09-04T14:37:50.803249Z",
"updated_at": "2022-09-04T14:37:50.803278Z",
"structure_string": "P4 Pb6 O16\n1.0\n5.521490 0.000000 0.000000\n-2.760745 6.759805 -1.579915\n0.000000 -0.014350 9.548499\nP Pb O\n4 6 16\ndirect\n0.356322 0.212646 0.452049 P\n0.643676 0.787353 0.547951 P\n0.856322 0.212646 0.952049 P\n0.143676 0.787353 0.047951 P\n0.250000 -0.000000 0.750000 Pb\n0.433927 0.367854 0.144978 Pb\n0.750000 -0.000000 0.250000 Pb\n0.066072 0.632145 0.355022 Pb\n0.933927 0.367854 0.644978 Pb\n0.566072 0.632145 0.855022 Pb\n0.741979 0.983962 0.914318 O\n0.895608 0.291217 0.118809 O\n0.258019 0.016038 0.085683 O\n0.834846 0.709261 0.612017 O\n0.604390 0.708783 0.381192 O\n0.165152 0.290738 0.387983 O\n0.395608 0.291217 0.618809 O\n0.125584 0.290738 0.887983 O\n0.334846 0.709261 0.112017 O\n0.374414 0.709261 0.612017 O\n0.665152 0.290738 0.887983 O\n0.758019 0.016038 0.585683 O\n0.625584 0.290738 0.387983 O\n0.874414 0.709261 0.112017 O\n0.104390 0.708783 0.881192 O\n0.241979 0.983962 0.414318 O\n",
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{
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"created_at": "2022-09-04T14:37:40.593747Z",
"updated_at": "2022-09-04T14:37:40.593777Z",
"structure_string": "U2 Al20 Fe4\n1.0\n6.738770 -0.022419 -0.000000\n-0.926985 6.674746 -0.000000\n0.000000 0.000000 8.975663\nU Al Fe\n2 20 4\ndirect\n0.121202 0.878800 0.750000 U\n0.878799 0.121201 0.250000 U\n0.154995 0.845006 0.098046 Al\n0.845006 0.154994 0.598045 Al\n0.587992 0.864502 0.750000 Al\n0.412009 0.135498 0.250000 Al\n0.864502 0.587992 0.250000 Al\n0.135499 0.412009 0.750000 Al\n0.627250 0.372750 0.047878 Al\n0.372751 0.627250 0.952122 Al\n0.477626 0.219262 0.750000 Al\n0.776156 0.776156 0.500000 Al\n0.223845 0.223845 0.000000 Al\n0.223845 0.223845 0.500000 Al\n0.776156 0.776156 0.000000 Al\n0.154995 0.845006 0.401954 Al\n0.845006 0.154994 0.901954 Al\n0.780738 0.522375 0.750000 Al\n0.219262 0.477626 0.250000 Al\n0.522375 0.780739 0.250000 Al\n0.627250 0.372750 0.452122 Al\n0.372751 0.627250 0.547878 Al\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.500000 -0.000000 0.000000 Fe\n",
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{
"id": "jvasp-19026",
"created_at": "2022-09-04T14:37:39.474606Z",
"updated_at": "2022-09-04T14:37:39.474636Z",
"structure_string": "Na16 Sn2 Sb8\n1.0\n9.076012 -0.000000 5.240038\n3.025338 8.556946 5.240038\n0.000000 0.000000 10.480076\nNa Sn Sb\n16 2 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.146805 0.603195 0.603195 Na\n0.396805 0.853195 0.853195 Na\n0.603195 0.146805 0.603195 Na\n0.146805 0.146805 0.603195 Na\n0.146805 0.603195 0.146805 Na\n0.396805 0.853195 0.396805 Na\n0.853195 0.396805 0.853195 Na\n0.603195 0.603195 0.146805 Na\n0.396805 0.396805 0.853195 Na\n0.853195 0.853195 0.396806 Na\n0.603195 0.146805 0.146806 Na\n0.853195 0.396805 0.396806 Na\n0.000000 0.500000 -0.000000 Na\n0.500000 0.000000 0.000000 Na\n-0.000000 -0.000000 0.500000 Na\n0.875000 0.875000 0.875001 Sn\n0.125000 0.125000 0.125000 Sn\n0.762574 0.762574 0.212280 Sb\n0.212280 0.762574 0.762574 Sb\n0.762574 0.212280 0.762574 Sb\n0.787720 0.237426 0.237426 Sb\n0.237426 0.787721 0.237426 Sb\n0.237426 0.237426 0.787721 Sb\n0.762574 0.762574 0.762574 Sb\n0.237426 0.237426 0.237426 Sb\n",
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{
"id": "jvasp-58336",
"created_at": "2022-09-04T14:37:39.597408Z",
"updated_at": "2022-09-04T14:37:39.597427Z",
"structure_string": "Ba2 Yb2 Si8 N14\n1.0\n3.061030 -5.301860 0.000000\n3.061030 5.301860 -0.000000\n0.000000 0.000000 9.917592\nYb Ba Si N\n2 2 8 14\ndirect\n0.666667 0.333333 0.765058 Yb\n0.333333 0.666667 0.265058 Yb\n0.333333 0.666667 0.636646 Ba\n0.666667 0.333333 0.136646 Ba\n0.000000 0.000000 0.686847 Si\n0.000000 0.000000 0.186847 Si\n0.174240 0.825759 0.952796 Si\n0.825759 0.651519 0.452796 Si\n0.651519 0.825759 0.952796 Si\n0.174241 0.348481 0.952796 Si\n0.825759 0.174240 0.452796 Si\n0.348481 0.174241 0.452796 Si\n0.487193 0.512807 0.903674 N\n0.025612 0.512807 0.903674 N\n0.512807 0.487193 0.403674 N\n0.512807 0.025612 0.403674 N\n0.487193 0.974388 0.903674 N\n0.974388 0.487193 0.403674 N\n0.150383 0.849616 0.124741 N\n0.150384 0.300768 0.124741 N\n0.699232 0.849616 0.124741 N\n0.300768 0.150384 0.624741 N\n0.849616 0.699232 0.624741 N\n0.000000 0.000000 0.875219 N\n0.849616 0.150383 0.624741 N\n0.000000 0.000000 0.375219 N\n",
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{
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"created_at": "2022-09-04T14:37:54.596586Z",
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"structure_string": "Rb2 Zn2 H4 Se4 Cl2 O12\n1.0\n0.000000 6.454022 -0.002285\n6.022929 0.000000 0.000000\n0.000000 -2.459622 -10.571489\nRb Zn H Se Cl O\n2 2 4 4 2 12\ndirect\n0.000000 0.835713 0.250000 Rb\n0.000000 0.164287 0.750000 Rb\n0.500000 0.441026 0.250000 Zn\n0.500000 0.558974 0.750000 Zn\n0.072495 0.343043 0.090406 H\n0.927505 0.343043 0.409593 H\n0.072495 0.656957 0.590406 H\n0.927505 0.656957 0.909593 H\n0.704087 0.306842 0.011601 Se\n0.295912 0.306842 0.488398 Se\n0.704088 0.693158 0.511601 Se\n0.295912 0.693158 0.988398 Se\n0.500000 0.944169 0.750000 Cl\n0.500000 0.055831 0.250000 Cl\n0.969329 0.212300 0.076777 O\n0.683105 0.516880 0.114288 O\n0.243201 0.548217 0.116163 O\n0.756799 0.548217 0.383837 O\n0.316895 0.516880 0.385712 O\n0.030671 0.212300 0.423222 O\n0.969329 0.787700 0.576777 O\n0.683105 0.483120 0.614288 O\n0.243201 0.451783 0.616163 O\n0.756799 0.451783 0.883837 O\n0.316895 0.483120 0.885712 O\n0.030671 0.787700 0.923222 O\n",
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"structure_string": "Ca2 H8 C8 O8\n1.0\n4.206046 -0.031450 -0.394669\n-1.008266 7.319048 -0.768481\n-0.131326 0.100467 7.844534\nCa H C O\n2 8 8 8\ndirect\n0.685931 0.283297 0.503141 Ca\n0.685932 0.283297 0.003141 Ca\n0.471038 0.683435 0.213173 H\n0.471037 0.683435 0.713173 H\n0.436435 0.796510 0.415060 H\n0.436435 0.796510 0.915060 H\n0.900803 0.883183 0.293129 H\n0.900801 0.883183 0.793129 H\n0.935371 0.770094 0.091241 H\n0.935371 0.770094 0.591241 H\n0.076218 0.843298 0.708952 C\n0.076218 0.843298 0.208953 C\n0.295603 0.723308 0.797343 C\n0.295603 0.723309 0.297343 C\n0.244669 0.022469 0.163916 C\n0.127169 0.544128 0.842367 C\n0.127170 0.544128 0.342367 C\n0.244669 0.022469 0.663916 C\n0.265073 0.463766 0.460148 O\n0.849613 0.475004 0.263497 O\n0.849615 0.475005 0.763497 O\n0.522221 0.091591 0.242787 O\n0.522221 0.091591 0.742788 O\n0.106790 0.102825 0.046124 O\n0.106788 0.102825 0.546123 O\n0.265072 0.463767 0.960146 O\n",
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{
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"updated_at": "2022-09-04T14:37:01.223690Z",
"structure_string": "Rb4 Sb8 S14\n1.0\n-7.451904 -0.087444 -0.045690\n2.234684 9.381099 -0.177731\n-0.543869 -1.820371 -11.372077\nRb Sb S\n4 8 14\ndirect\n0.287116 0.331923 0.107732 Rb\n0.418896 0.724446 0.559106 Rb\n0.581105 0.275555 0.440894 Rb\n0.712885 0.668077 0.892268 Rb\n0.501220 0.804090 0.233896 Sb\n0.862024 0.562783 0.187593 Sb\n0.959658 0.044258 0.659483 Sb\n0.256184 0.865006 0.950520 Sb\n0.743816 0.134995 0.049480 Sb\n0.137977 0.437217 0.812407 Sb\n0.040342 0.955743 0.340517 Sb\n0.498780 0.195910 0.766104 Sb\n0.945527 0.299625 0.641768 S\n0.762540 0.979132 0.458734 S\n0.110276 0.678026 0.767476 S\n0.889724 0.321975 0.232524 S\n0.553391 0.936810 0.843850 S\n0.446610 0.063191 0.156150 S\n0.818522 0.867935 0.145448 S\n0.054473 0.700376 0.358232 S\n0.237460 0.020869 0.541266 S\n0.439968 0.438612 0.706592 S\n0.669226 0.335874 0.948533 S\n0.560032 0.561389 0.293408 S\n0.330775 0.664127 0.051467 S\n0.181479 0.132065 0.854552 S\n",
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{
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"structure_string": "H8 C15 S3\n1.0\n3.890233 0.008666 0.419696\n1.658457 6.260057 1.398800\n-0.296061 0.184872 11.883379\nH C S\n8 15 3\ndirect\n0.725913 0.779135 0.006740 H\n0.054433 0.005537 0.806979 H\n0.712823 0.056539 0.638537 H\n0.259608 0.050408 0.001947 H\n0.410433 0.208441 0.442260 H\n0.633890 0.306161 0.283093 H\n0.538286 0.191384 0.111262 H\n0.807927 0.888827 0.186353 H\n0.970205 0.737350 0.167992 C\n0.926534 0.675456 0.067470 C\n0.264115 0.679950 0.355380 C\n0.215050 0.604053 0.251634 C\n0.120097 0.473521 0.046120 C\n0.420393 0.407287 0.227180 C\n0.370907 0.342915 0.127791 C\n0.054989 0.395808 0.947172 C\n0.416944 0.532654 0.457353 C\n0.844936 0.353237 0.761302 C\n0.483835 0.309354 0.491602 C\n0.641791 0.226597 0.599066 C\n0.016102 0.159617 0.831227 C\n0.133276 0.184038 0.934742 C\n0.692493 0.385256 0.651428 C\n0.540582 0.638750 0.565493 S\n0.832859 0.565769 0.827056 S\n0.151871 0.943803 0.353966 S\n",
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{
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"created_at": "2022-09-04T14:37:01.114425Z",
"updated_at": "2022-09-04T14:37:01.114445Z",
"structure_string": "Sb10 I2 O14\n1.0\n3.415367 -5.915590 -0.000000\n3.415367 5.915590 0.000000\n-0.000000 -0.000000 12.543174\nSb I O\n10 2 14\ndirect\n0.666667 0.333333 0.043844 Sb\n0.679405 0.035074 0.750000 Sb\n0.355668 0.320595 0.750000 Sb\n0.035074 0.679405 0.250000 Sb\n0.320595 0.355668 0.250000 Sb\n0.964927 0.644333 0.750000 Sb\n0.333333 0.666667 0.543844 Sb\n0.333333 0.666667 0.956156 Sb\n0.666667 0.333333 0.456156 Sb\n0.644333 0.964927 0.250000 Sb\n0.000000 0.000000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.056678 0.500443 0.863049 O\n0.443764 0.943322 0.863049 O\n0.056678 0.500443 0.636951 O\n0.499558 0.556237 0.636951 O\n0.499558 0.556237 0.863049 O\n0.943322 0.443764 0.136951 O\n0.556237 0.499558 0.363049 O\n0.500443 0.056678 0.136951 O\n0.443764 0.943322 0.636951 O\n0.500443 0.056678 0.363049 O\n0.943322 0.443764 0.363049 O\n0.666667 0.333333 0.750000 O\n0.556237 0.499558 0.136951 O\n0.333333 0.666667 0.250000 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Sb",
"I",
"O"
],
"chemical_system": "I-O-Sb",
"density": 5.554545492966655,
"density_atomic": 0.05129800333369838,
"volume": 506.84233908418486,
"volume_molar": 11.73952272727927,
"formula_full": "Sb10 I2 O14",
"formula_reduced": "Sb5IO7",
"formula_anonymous": "AB5C7",
"energy_above_hull": 2.222983175,
"spacegroup": 190
},
{
"id": "jvasp-55356",
"created_at": "2022-09-04T14:36:53.797999Z",
"updated_at": "2022-09-04T14:36:53.798019Z",
"structure_string": "Mg6 V4 O16\n1.0\n6.076864 0.000000 0.000000\n-3.038432 5.764521 -0.000002\n0.000000 -0.000003 8.351098\nMg V O\n6 4 16\ndirect\n0.114008 0.728014 0.250000 Mg\n0.385993 0.271986 0.750000 Mg\n0.614007 0.728014 0.250000 Mg\n0.885992 0.271986 0.750000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.879888 0.759776 0.620067 V\n0.620111 0.240224 0.120067 V\n0.379889 0.759776 0.879933 V\n0.120112 0.240224 0.379933 V\n0.996913 0.993827 0.245593 O\n0.003087 0.006174 0.754407 O\n0.751584 0.503167 0.727635 O\n0.112464 0.764758 0.500553 O\n0.251583 0.503167 0.772366 O\n0.496913 0.993827 0.254407 O\n0.503087 0.006174 0.745593 O\n0.847705 0.235242 0.000553 O\n0.612463 0.764758 -0.000553 O\n0.652294 0.764758 0.500553 O\n0.887536 0.235242 0.499447 O\n0.152294 0.764758 -0.000553 O\n0.387536 0.235242 0.000553 O\n0.347706 0.235242 0.499447 O\n0.748417 0.496833 0.227635 O\n0.248416 0.496833 0.272366 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 3.4374697743482767,
"density_atomic": 0.08887651671332752,
"volume": 292.54071785760203,
"volume_molar": 6.775851465268943,
"formula_full": "Mg6 V4 O16",
"formula_reduced": "Mg3V2O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.187569503846154,
"spacegroup": 64
}
]
}