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{
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"structure_string": "Na2 La2 Sc2 Nb2 O12\n1.0\n5.675018 -0.005735 0.017210\n-0.070645 5.674581 0.017210\n-0.014149 -0.014311 8.066239\nNa La Sc Nb O\n2 2 2 2 12\ndirect\n0.746940 0.253061 0.000000 Na\n0.253061 0.746939 0.000000 Na\n0.745760 0.254242 0.500000 La\n0.254241 0.745759 0.500000 La\n0.751789 0.751789 0.245465 Sc\n0.248212 0.248212 0.754535 Sc\n0.749118 0.749118 0.764808 Nb\n0.250883 0.250883 0.235192 Nb\n0.314801 0.314801 0.498744 O\n0.685200 0.685199 0.501257 O\n0.995111 0.995111 0.681090 O\n0.004890 0.004890 0.318911 O\n0.188206 0.188206 0.006409 O\n0.004035 0.492999 0.277688 O\n0.995966 0.507001 0.722312 O\n0.507001 0.995966 0.722312 O\n0.493700 0.493700 0.198132 O\n0.493000 0.004035 0.277688 O\n0.811795 0.811795 0.993591 O\n0.506301 0.506301 0.801868 O\n",
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{
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"structure_string": "H3 C6 S2 N1 O1\n1.0\n4.559346 0.050744 0.192501\n0.445855 4.708872 1.206999\n0.053595 0.067481 7.411773\nH C S N O\n3 6 2 1 1\ndirect\n0.653417 0.788034 0.732527 H\n0.652046 0.856392 0.368292 H\n0.748933 0.483466 0.090223 H\n0.794599 0.655441 0.658660 C\n0.793502 0.692808 0.462832 C\n0.003740 0.503881 0.403907 C\n0.001995 0.435022 0.747235 C\n0.140098 0.472707 0.223638 C\n0.104855 0.331996 0.935843 C\n0.197552 0.277678 0.587716 S\n0.374110 0.066384 0.984891 S\n0.976447 0.459229 0.075666 N\n0.414323 0.441426 0.218583 O\n",
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{
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"updated_at": "2022-09-04T14:38:46.471913Z",
"structure_string": "Ba1 Sr1 Er1 Cu3 O7\n1.0\n3.754066 -0.000000 0.000000\n0.000000 3.897642 0.000000\n-0.000000 0.000000 11.545735\nBa Sr Er Cu O\n1 1 1 3 7\ndirect\n0.500000 0.500000 0.180308 Ba\n0.500000 0.500000 0.817979 Sr\n0.500000 0.500000 0.503892 Er\n0.000000 0.000000 0.356703 Cu\n0.000000 0.000000 0.651374 Cu\n0.000000 0.000000 0.995068 Cu\n0.000000 0.000000 0.157806 O\n0.000000 0.000000 0.833194 O\n0.500000 0.000000 0.384498 O\n0.500000 0.000000 0.622827 O\n-0.000000 0.500000 0.381510 O\n-0.000000 0.500000 0.628467 O\n-0.000000 0.500000 0.986370 O\n",
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{
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"created_at": "2022-09-04T14:38:46.821575Z",
"updated_at": "2022-09-04T14:38:46.821594Z",
"structure_string": "Li1 Mg1 H14 Cl3 O7\n1.0\n6.533274 0.020310 0.198452\n0.221460 6.532541 0.271010\n-0.010103 0.062750 6.742811\nLi Mg H Cl O\n1 1 14 3 7\ndirect\n0.568219 0.563998 0.582003 Li\n0.150978 0.154642 0.149390 Mg\n0.709917 0.874679 0.722629 H\n0.883342 0.702556 0.719237 H\n0.114807 0.792087 0.346085 H\n0.346922 0.122559 0.796050 H\n0.117154 0.378377 0.489048 H\n0.386965 0.499224 0.116313 H\n0.790981 0.367455 0.114234 H\n0.918873 0.803003 0.215562 H\n0.800548 0.230361 0.927537 H\n0.213896 0.927633 0.810069 H\n0.940941 0.220982 0.498472 H\n0.228175 0.512629 0.942790 H\n0.505298 0.931153 0.228422 H\n0.496445 0.112209 0.373931 H\n0.212619 0.648590 0.638374 Cl\n0.642078 0.628168 0.242973 Cl\n0.637574 0.206029 0.648926 Cl\n0.866078 0.251248 0.053902 O\n0.437645 0.065621 0.252135 O\n0.262893 0.437955 0.068188 O\n0.071597 0.253779 0.430133 O\n0.734223 0.725333 0.734118 O\n0.229035 0.061183 0.867620 O\n0.051954 0.865804 0.231112 O\n",
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{
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"created_at": "2022-09-04T14:38:47.048901Z",
"updated_at": "2022-09-04T14:38:47.048926Z",
"structure_string": "V2 Co1 P2 H8 O14\n1.0\n5.775752 -0.000031 -2.463517\n1.050763 5.679295 2.463476\n-0.024348 0.029176 7.945761\nV Co P H O\n2 1 2 8 14\ndirect\n0.277333 0.722663 0.554652 V\n0.722664 0.277338 0.445344 V\n0.000000 -0.000000 0.000000 Co\n0.250002 0.249998 0.500004 P\n0.749995 0.750003 0.499993 P\n0.708438 0.123195 0.122197 H\n0.413758 0.754606 0.122196 H\n0.245370 0.291585 0.122180 H\n0.876827 0.586226 0.122215 H\n0.291560 0.876801 0.877804 H\n0.586243 0.245396 0.877805 H\n0.123175 0.413772 0.877786 H\n0.754626 0.708416 0.877822 H\n0.343043 0.378088 0.638939 O\n0.982970 0.343034 0.361087 O\n0.704092 0.017038 0.361075 O\n0.378090 0.295910 0.361071 O\n0.621907 0.704091 0.638927 O\n0.295905 0.982963 0.638922 O\n0.846741 0.153254 0.693516 O\n0.262144 0.799994 -0.000002 O\n0.737857 0.200004 0.000005 O\n0.199978 0.262160 -0.000011 O\n0.153256 0.846747 0.306481 O\n0.017026 0.656966 0.638910 O\n0.800022 0.737838 0.000014 O\n0.656956 0.621913 0.361058 O\n",
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{
"id": "jvasp-116896",
"created_at": "2022-09-04T14:38:47.671363Z",
"updated_at": "2022-09-04T14:38:47.671395Z",
"structure_string": "Li4 Co3 Sn3 Sb2 O16\n1.0\n6.150753 0.019708 0.050263\n3.101867 5.311363 0.050263\n-0.001884 -0.001086 9.755933\nLi Co Sn Sb O\n4 3 3 2 16\ndirect\n0.661928 0.661928 0.104210 Li\n0.910687 0.910687 0.040577 Li\n0.991008 0.991007 0.501822 Li\n0.334692 0.334691 0.592165 Li\n0.833448 0.833447 0.778538 Co\n0.190208 0.652090 0.288461 Co\n0.652090 0.190207 0.288461 Co\n0.837429 0.341046 0.790654 Sn\n0.170639 0.170639 0.282637 Sn\n0.341047 0.837427 0.790654 Sn\n0.676534 0.676533 0.505818 Sb\n0.344693 0.344693 0.014688 Sb\n0.180816 0.180814 0.898699 O\n0.165442 0.675272 0.905622 O\n0.331728 0.331727 0.393889 O\n0.489879 0.038194 0.144910 O\n0.038194 0.489879 0.144910 O\n0.836969 0.836968 0.404089 O\n0.965343 0.518309 0.651914 O\n0.520208 0.520207 0.655644 O\n0.833677 0.338732 0.408001 O\n-0.001924 -0.001924 0.200454 O\n0.004656 0.004655 0.689176 O\n0.670690 0.670688 0.900836 O\n0.486989 0.486989 0.149803 O\n0.338733 0.833676 0.408001 O\n0.518310 0.965342 0.651914 O\n0.675274 0.165441 0.905622 O\n",
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"formula_full": "Li4 Co3 Sn3 Sb2 O16",
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{
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"created_at": "2022-09-04T14:38:47.805552Z",
"updated_at": "2022-09-04T14:38:47.805570Z",
"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": "Ca2 La2 Ti3 Cu1 O12\n1.0\n3.874420 -0.000000 0.000000\n0.000000 3.874420 0.000000\n-0.000000 -0.000000 15.849741\nCa La Ti Cu O\n2 2 3 1 12\ndirect\n0.500000 0.500000 0.621433 Ca\n0.500000 0.500000 0.378567 Ca\n0.500000 0.500000 0.883818 La\n0.500000 0.500000 0.116182 La\n0.000000 0.000000 0.745180 Ti\n0.000000 0.000000 0.254820 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.377851 O\n0.000000 0.000000 0.622149 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.000000 -0.000000 O\n-0.000000 0.500000 0.254134 O\n0.000000 0.000000 0.134116 O\n-0.000000 0.500000 0.745866 O\n0.500000 0.000000 0.745866 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.865884 O\n0.500000 0.000000 0.254134 O\n-0.000000 0.500000 0.500000 O\n",
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{
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"updated_at": "2022-09-04T14:38:52.464214Z",
"structure_string": "Li2 Mn2 C2 S2 O14\n1.0\n6.748492 0.000000 0.000000\n0.000000 4.968647 0.371817\n0.000000 -0.048168 8.305137\nLi Mn C S O\n2 2 2 2 14\ndirect\n0.477584 0.798132 0.810994 Li\n0.977584 0.201868 0.189006 Li\n0.250904 0.229997 0.659383 Mn\n0.750904 0.770003 0.340617 Mn\n0.249906 0.299867 0.939010 C\n0.749906 0.700133 0.060990 C\n0.756664 0.253775 0.589555 S\n0.256664 0.746225 0.410445 S\n0.777144 0.508719 0.179331 O\n0.435128 0.794203 0.314593 O\n0.081107 0.841337 0.319937 O\n0.770142 0.122094 0.433124 O\n0.233861 0.449251 0.456457 O\n0.733861 0.550749 0.543544 O\n0.277144 0.491281 0.820669 O\n0.581107 0.158663 0.680063 O\n0.935128 0.205797 0.685408 O\n0.760736 0.939392 0.122523 O\n0.260736 0.060608 0.877478 O\n0.708976 0.660924 0.920386 O\n0.270142 0.877906 0.566877 O\n0.208976 0.339076 0.079615 O\n",
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{
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"structure_string": "Li4 Mn1 Fe3 P4 O16\n1.0\n6.020321 -0.000000 0.000000\n0.000000 4.711420 0.009286\n-0.000000 -0.002033 10.338697\nLi Mn Fe P O\n4 1 3 4 16\ndirect\n0.249682 0.002174 0.002387 Li\n0.750317 0.002174 0.002387 Li\n0.249031 0.498288 0.498309 Li\n0.750969 0.498288 0.498309 Li\n0.500000 0.977703 0.718533 Mn\n-0.000000 0.473121 0.782223 Fe\n-0.000000 0.024887 0.280655 Fe\n0.500000 0.527662 0.219206 Fe\n-0.000000 0.581664 0.094076 P\n0.500000 0.081563 0.403985 P\n-0.000000 0.912855 0.592431 P\n0.500000 0.423313 0.909566 P\n0.205038 0.716061 0.165653 O\n0.794962 0.716061 0.165653 O\n0.705378 0.215518 0.332580 O\n0.294622 0.215518 0.332580 O\n0.500000 0.756090 0.404210 O\n-0.000000 0.789156 0.452822 O\n0.500000 0.211229 0.542115 O\n0.500000 0.748424 0.908816 O\n0.204199 0.775025 0.662811 O\n0.795801 0.775025 0.662811 O\n0.705004 0.290592 0.837460 O\n0.294996 0.290592 0.837460 O\n-0.000000 0.256090 0.094812 O\n-0.000000 0.711002 0.955565 O\n-0.000000 0.238430 0.595149 O\n0.500000 0.291504 0.047450 O\n",
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{
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"created_at": "2022-09-04T14:38:53.582537Z",
"updated_at": "2022-09-04T14:38:53.582563Z",
"structure_string": "Li4 Nb2 Ni3 Sn3 O16\n1.0\n6.089798 -0.007593 0.087547\n3.016841 5.290026 0.087547\n0.020723 0.012020 9.760862\nLi Nb Ni Sn O\n4 2 3 3 16\ndirect\n0.676621 0.676623 0.897674 Li\n0.982477 0.982479 0.985562 Li\n0.991359 0.991362 0.499656 Li\n0.332831 0.332832 0.406835 Li\n0.674843 0.674844 0.500135 Nb\n0.351551 0.351552 0.977979 Nb\n0.829266 0.829268 0.214456 Ni\n0.661198 0.171255 0.712460 Ni\n0.171254 0.661199 0.712460 Ni\n0.170410 0.170411 0.715924 Sn\n0.832895 0.337717 0.214177 Sn\n0.337715 0.832896 0.214177 Sn\n0.161261 0.161262 0.091437 O\n0.663498 0.169718 0.092833 O\n0.336747 0.336748 0.608772 O\n0.039044 0.480855 0.851042 O\n0.480854 0.039045 0.851042 O\n0.828939 0.828941 0.594272 O\n0.516619 0.960163 0.345937 O\n0.512761 0.512763 0.342321 O\n0.335195 0.834370 0.587976 O\n0.996069 0.996071 0.802791 O\n0.994862 0.994864 0.313906 O\n0.668014 0.668015 0.100155 O\n0.489516 0.489517 0.847098 O\n0.834369 0.335196 0.587976 O\n0.960162 0.516621 0.345937 O\n0.169717 0.663499 0.092833 O\n",
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"density": 5.2866489487428625,
"density_atomic": 0.08898528467573433,
"volume": 314.65876748085975,
"volume_molar": 6.7675692469208855,
"formula_full": "Li4 Nb2 Ni3 Sn3 O16",
"formula_reduced": "Li4Nb2Ni3Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 2.5298552535714287,
"spacegroup": 8
},
{
"id": "jvasp-85920",
"created_at": "2022-09-04T14:36:19.430202Z",
"updated_at": "2022-09-04T14:36:19.430230Z",
"structure_string": "K2 Na2 Nd2 Nb2 O10\n1.0\n5.769772 -0.000000 -0.000000\n0.000000 5.769772 -0.000000\n0.000000 0.000000 8.303905\nK Na Nd Nb O\n2 2 2 2 10\ndirect\n0.250000 0.750000 0.000000 K\n0.750000 0.250000 0.000000 K\n0.250000 0.250000 0.757842 Na\n0.750000 0.750000 0.242159 Na\n0.250000 0.750000 0.500000 Nd\n0.750000 0.250000 0.500000 Nd\n0.250000 0.250000 0.255824 Nb\n0.750000 0.750000 0.744176 Nb\n0.981976 0.518023 0.671544 O\n0.518023 0.981976 0.671544 O\n0.250000 0.250000 0.030513 O\n0.481976 0.481976 0.328457 O\n0.981976 0.981976 0.671544 O\n0.750000 0.750000 0.969487 O\n0.518023 0.518023 0.671544 O\n0.018024 0.018024 0.328457 O\n0.481976 0.018024 0.328457 O\n0.018024 0.481976 0.328457 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"K",
"Na",
"Nd",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-Nd-O",
"density": 4.556024529824503,
"density_atomic": 0.06511376825427656,
"volume": 276.4392306356466,
"volume_molar": 9.248644213744267,
"formula_full": "K2 Na2 Nd2 Nb2 O10",
"formula_reduced": "KNaNdNbO5",
"formula_anonymous": "ABCDE5",
"energy_above_hull": 1.9927872666666668,
"spacegroup": 129
}
]
}