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{
"id": "jvasp-57387",
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"structure_string": "Ba3 Nb1 Fe3 Si2 O14\n1.0\n4.324141 -7.489631 -0.000000\n4.324141 7.489631 0.000000\n0.000000 -0.000000 5.281363\nBa Nb Fe Si O\n3 1 3 2 14\ndirect\n0.432167 0.432167 0.000000 Ba\n-0.000000 0.567833 0.000000 Ba\n0.567833 -0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Nb\n0.254503 -0.000000 0.500000 Fe\n0.745497 0.745497 0.500000 Fe\n-0.000000 0.254503 0.500000 Fe\n0.666667 0.333333 0.522939 Si\n0.333333 0.666667 0.477060 Si\n0.823218 0.298508 0.649332 O\n0.475291 0.176781 0.649332 O\n0.666667 0.333333 0.217626 O\n0.781628 0.894671 0.775175 O\n0.894671 0.781628 0.224824 O\n0.524709 0.701492 0.350667 O\n0.701492 0.524709 0.649332 O\n0.333333 0.666667 0.782373 O\n0.218371 0.113043 0.224824 O\n0.113043 0.218371 0.775175 O\n0.176781 0.475291 0.350667 O\n0.298508 0.823218 0.350667 O\n0.105329 0.886957 0.775175 O\n0.886957 0.105329 0.224824 O\n",
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{
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"structure_string": "Cu1 As2 Pb6 Cl7 O6\n1.0\n7.830317 -0.029042 1.988271\n1.539491 7.677543 1.988271\n-0.035578 -0.029041 8.078727\nCu As Pb Cl O\n1 2 6 7 6\ndirect\n0.625779 0.625779 0.625780 Cu\n0.241616 0.241616 0.241616 As\n0.764338 0.764338 0.764338 As\n0.123410 0.826977 0.359807 Pb\n0.163108 0.633986 0.880636 Pb\n0.359807 0.123410 0.826977 Pb\n0.633986 0.880636 0.163108 Pb\n0.826977 0.359807 0.123410 Pb\n0.880636 0.163108 0.633986 Pb\n0.832191 0.548702 0.383680 Cl\n0.548702 0.383680 0.832191 Cl\n0.635623 0.149517 0.447787 Cl\n0.149517 0.447787 0.635623 Cl\n0.447787 0.635623 0.149517 Cl\n0.001666 0.001666 0.001666 Cl\n0.383680 0.832191 0.548702 Cl\n0.854692 0.646509 0.951987 O\n0.064810 0.129596 0.361247 O\n0.129596 0.361247 0.064810 O\n0.361247 0.064810 0.129596 O\n0.646508 0.951987 0.854693 O\n0.951987 0.854692 0.646509 O\n",
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"density_atomic": 0.04517980411825449,
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"volume_molar": 13.32927593983704,
"formula_full": "Cu1 As2 Pb6 Cl7 O6",
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{
"id": "jvasp-109787",
"created_at": "2022-09-04T14:38:18.875120Z",
"updated_at": "2022-09-04T14:38:18.875142Z",
"structure_string": "Ba1 La1 Mn1 In1 O6\n1.0\n4.934660 -0.000000 2.849028\n1.644887 4.652442 2.849028\n-0.000000 -0.000000 5.698055\nBa La Mn In O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500001 La\n0.250000 0.250000 0.250000 Mn\n0.750001 0.750000 0.750001 In\n0.486351 0.486351 0.013649 O\n0.013649 0.013649 0.486352 O\n0.013649 0.486351 0.486352 O\n0.486351 0.013649 0.013649 O\n0.486351 0.013649 0.486352 O\n0.013649 0.486351 0.013649 O\n",
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"density_atomic": 0.07644254902266462,
"volume": 130.81719706959376,
"volume_molar": 7.877995745817532,
"formula_full": "Ba1 La1 Mn1 In1 O6",
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{
"id": "jvasp-43039",
"created_at": "2022-09-04T14:38:05.272309Z",
"updated_at": "2022-09-04T14:38:05.272334Z",
"structure_string": "Li6 Cr2 Si2 C2 O14\n1.0\n0.000000 4.964905 0.016574\n6.376795 0.000000 0.000000\n0.000000 -0.717016 -8.234738\nLi Cr Si C O\n6 2 2 2 14\ndirect\n0.219352 0.749999 0.109002 Li\n0.756628 0.971322 0.287360 Li\n0.756628 0.528677 0.287360 Li\n0.243371 0.471323 0.712641 Li\n0.243371 0.028677 0.712641 Li\n0.780647 0.250000 0.890999 Li\n0.197227 0.250000 0.320997 Cr\n0.802771 0.749999 0.679004 Cr\n0.718423 0.250000 0.579259 Si\n0.281575 0.749999 0.420741 Si\n0.306515 0.250000 0.032927 C\n0.693483 0.749999 0.967074 C\n0.510959 0.749999 0.843830 O\n0.824548 0.054849 0.698975 O\n0.824548 0.445150 0.698975 O\n0.383717 0.250000 0.545043 O\n0.157464 0.749999 0.596606 O\n0.842534 0.250000 0.403395 O\n0.628690 0.749999 0.113658 O\n0.175450 0.554849 0.301026 O\n0.175450 0.945150 0.301026 O\n0.489040 0.250000 0.156171 O\n0.057166 0.250000 0.070085 O\n0.942833 0.749999 0.929916 O\n0.616281 0.749999 0.454958 O\n0.371308 0.250000 0.886343 O\n",
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{
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"created_at": "2022-09-04T14:38:19.820781Z",
"updated_at": "2022-09-04T14:38:19.820804Z",
"structure_string": "K2 Na2 Sm2 Nb2 O10\n1.0\n5.721531 -0.000000 0.000000\n0.000000 5.721531 0.000000\n0.000000 -0.000000 8.289694\nK Na Sm Nb O\n2 2 2 2 10\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.242011 Na\n0.000000 0.500000 0.757988 Na\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.500000 Sm\n0.000000 0.500000 0.258192 Nb\n0.500000 0.000000 0.741808 Nb\n0.233196 0.733195 0.331634 O\n0.766804 0.266804 0.331634 O\n0.733195 0.233196 0.668366 O\n0.733195 0.766804 0.668366 O\n0.500000 0.000000 0.967965 O\n0.766804 0.733195 0.331634 O\n0.266804 0.233196 0.668366 O\n0.000000 0.500000 0.032035 O\n0.266804 0.766804 0.668366 O\n0.233196 0.266804 0.331634 O\n",
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],
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"volume": 271.3707346064396,
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"formula_full": "K2 Na2 Sm2 Nb2 O10",
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{
"id": "jvasp-12711",
"created_at": "2022-09-04T14:38:10.699714Z",
"updated_at": "2022-09-04T14:38:10.699731Z",
"structure_string": "Li4 Ni2 P2 O8 F2\n1.0\n5.296925 -0.020582 -0.011559\n-0.384887 5.283392 -0.020481\n-2.344778 -2.501020 6.455707\nLi Ni P O F\n4 2 2 8 2\ndirect\n0.095765 0.521635 0.078799 Li\n0.530875 0.222417 0.861603 Li\n0.481753 0.907808 0.459271 Li\n0.780531 0.472369 0.676306 Li\n0.005390 0.001350 0.022117 Ni\n0.001951 0.997924 0.515769 Ni\n0.653393 0.350014 0.268940 P\n0.352663 0.650573 0.768993 P\n0.359383 0.283682 0.106121 O\n0.719390 0.644054 0.431577 O\n0.655215 0.705630 0.912418 O\n0.844214 0.316168 0.144589 O\n0.687290 0.159418 0.393466 O\n0.298016 0.347984 0.625760 O\n0.323843 0.856295 0.656605 O\n0.146693 0.679258 0.881177 O\n0.861135 0.141977 0.768928 F\n0.130375 0.873081 0.268976 F\n",
"nsites": 18,
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],
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},
{
"id": "jvasp-44786",
"created_at": "2022-09-04T14:38:11.172373Z",
"updated_at": "2022-09-04T14:38:11.172395Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.184448 0.007013 0.042159\n2.579349 4.497277 -0.042159\n-0.129544 0.223288 10.172443\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.327078 0.656247 0.333562 Li\n0.343754 0.672922 0.833562 Li\n0.653995 0.335560 0.587108 Li\n0.664441 0.346006 0.087108 Li\n0.329238 0.006804 0.115326 Mn\n0.993197 0.670763 0.615326 Mn\n0.678538 0.003613 0.866973 Fe\n0.996388 0.321463 0.366973 Fe\n0.664061 0.000325 0.372885 B\n0.998256 0.668979 0.124240 B\n-0.000325 0.335940 0.872884 B\n0.331021 0.001745 0.624240 B\n0.752506 0.935668 0.084623 O\n0.064332 0.247495 0.584623 O\n0.257788 0.065660 0.897466 O\n0.016943 0.586456 0.839347 O\n0.577133 0.034551 0.652614 O\n0.274354 0.644854 0.138202 O\n0.355147 0.725646 0.638202 O\n0.644616 0.276384 0.385755 O\n0.723617 0.355384 0.885754 O\n0.413545 0.983058 0.339348 O\n0.965450 0.422867 0.152614 O\n0.934342 0.742212 0.397466 O\n",
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"formula_full": "Li4 Mn2 Fe2 B4 O12",
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{
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"created_at": "2022-09-04T14:38:08.396038Z",
"updated_at": "2022-09-04T14:38:08.396059Z",
"structure_string": "Li6 V2 P2 C2 O14\n1.0\n0.000000 4.868063 0.115448\n6.193759 0.000000 0.000000\n0.000000 -0.355020 -8.696046\nLi V P C O\n6 2 2 2 14\ndirect\n0.678474 0.410708 0.872992 Li\n0.196379 0.428299 0.685366 Li\n0.733639 0.714882 0.634396 Li\n0.266360 0.214882 0.365605 Li\n0.803621 0.928300 0.314634 Li\n0.321525 0.910708 0.127008 Li\n0.245025 0.965846 0.761438 V\n0.754975 0.465846 0.238563 V\n0.294550 0.707357 0.423541 P\n0.705449 0.207357 0.576459 P\n0.791863 0.803834 0.976028 C\n0.208136 0.303834 0.023972 C\n0.378687 0.261052 0.140291 O\n0.139021 0.511500 0.353952 O\n0.194064 0.911561 0.335154 O\n0.737997 0.212598 0.399282 O\n0.609331 0.681823 0.405518 O\n0.390668 0.181823 0.594482 O\n0.047164 0.850073 0.959039 O\n0.805935 0.411561 0.664846 O\n0.860978 0.011500 0.646048 O\n0.621313 0.761052 0.859709 O\n0.297576 0.290462 0.884787 O\n0.702424 0.790462 0.115214 O\n0.262002 0.712599 0.600719 O\n-0.047164 0.350073 0.040961 O\n",
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{
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"created_at": "2022-09-04T14:38:05.201616Z",
"updated_at": "2022-09-04T14:38:05.201643Z",
"structure_string": "Rb2 Ba2 Si2 H2 O8\n1.0\n0.000000 5.940888 -0.024179\n8.175521 0.000000 0.000000\n0.000000 -2.849092 -5.297386\nRb Ba Si H O\n2 2 2 2 8\ndirect\n0.365541 0.229258 0.711683 Rb\n0.634461 0.729258 0.288318 Rb\n0.013470 0.484411 0.004912 Ba\n0.986531 0.984411 0.995089 Ba\n0.694809 0.245929 0.377653 Si\n0.305192 0.745928 0.622348 Si\n0.513292 0.009448 0.454748 H\n0.486709 0.509447 0.545253 H\n0.844463 0.241203 0.208919 O\n0.155538 0.741203 0.791082 O\n0.885914 0.236256 0.681703 O\n0.114088 0.736255 0.318298 O\n0.493011 0.399365 0.309684 O\n0.506990 0.899365 0.690317 O\n0.507795 0.071132 0.305247 O\n0.492206 0.571132 0.694754 O\n",
"nsites": 16,
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],
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"formula_full": "Rb2 Ba2 Si2 H2 O8",
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},
{
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"created_at": "2022-09-04T14:35:43.214295Z",
"updated_at": "2022-09-04T14:35:43.214325Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.418333 0.000000 0.000000\n-1.709167 2.960378 -0.000226\n0.000000 -0.003085 40.219834\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333425 0.666854 0.705971 Te\n0.666595 0.333192 0.421006 Te\n0.666635 0.333271 0.514531 Te\n0.333363 0.666731 0.612852 Te\n0.333326 0.666654 0.093915 Mo\n0.333265 0.666533 0.467812 W\n0.666661 0.333322 0.281621 W\n0.666734 0.333469 0.659692 W\n0.666649 0.333300 0.053387 Se\n0.666697 0.333395 0.134643 Se\n0.333340 0.666684 0.319028 S\n0.333302 0.666606 0.244288 S\n",
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],
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},
{
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"created_at": "2022-09-04T14:35:41.411829Z",
"updated_at": "2022-09-04T14:35:41.411853Z",
"structure_string": "Na2 Li2 Zn2 P4 O14\n1.0\n6.257908 0.000000 0.000000\n0.000000 6.515615 -3.359789\n-0.000000 -0.010910 7.330847\nNa Li Zn P O\n2 2 2 4 14\ndirect\n0.250000 0.254540 0.254541 Na\n0.750000 0.745459 0.745459 Na\n0.000000 0.212151 0.787849 Li\n0.500000 0.787848 0.212151 Li\n0.000000 0.785618 0.214381 Zn\n0.500000 0.214381 0.785619 Zn\n0.253836 0.576390 0.808400 P\n0.246164 0.808400 0.576390 P\n0.746165 0.191600 0.423610 P\n0.753836 0.423609 0.191600 P\n0.745718 0.657457 0.265349 O\n0.750000 0.409231 0.409232 O\n0.754283 0.265349 0.657458 O\n0.545762 0.319550 0.081732 O\n0.542906 0.078553 0.324710 O\n0.454238 0.918267 0.680450 O\n0.042905 0.921447 0.675290 O\n0.254283 0.734650 0.342542 O\n0.245718 0.342542 0.734651 O\n0.250000 0.590768 0.590768 O\n0.954239 0.081732 0.319550 O\n0.045762 0.680450 0.918268 O\n0.457095 0.675290 0.921447 O\n0.957095 0.324709 0.078553 O\n",
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{
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"created_at": "2022-09-04T14:35:46.295075Z",
"updated_at": "2022-09-04T14:35:46.295096Z",
"structure_string": "K2 Ba1 Co1 N6 O12\n1.0\n6.421903 -0.000000 3.707688\n2.140635 6.054629 3.707688\n-0.000000 -0.000000 7.415375\nK Ba Co N O\n2 1 1 6 12\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500001 Ba\n0.000000 0.000000 0.000000 Co\n0.185259 0.814740 0.185261 N\n0.814739 0.185260 0.814741 N\n0.814739 0.185260 0.185261 N\n0.814739 0.814740 0.185261 N\n0.185259 0.814740 0.814741 N\n0.185260 0.185260 0.814741 N\n0.350902 0.143132 0.649099 O\n0.143131 0.856868 0.649099 O\n0.350901 0.649098 0.856869 O\n0.649097 0.856868 0.350903 O\n0.856867 0.649098 0.143133 O\n0.856867 0.350902 0.649099 O\n0.350901 0.856868 0.143133 O\n0.649097 0.350902 0.143132 O\n0.856868 0.143132 0.350903 O\n0.143132 0.350902 0.856869 O\n0.649098 0.143132 0.856869 O\n0.143131 0.649098 0.350903 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Ba",
"Co",
"N",
"O"
],
"chemical_system": "Ba-Co-K-N-O",
"density": 3.1703993716968006,
"density_atomic": 0.07630241507822631,
"volume": 288.3263914706407,
"volume_molar": 7.892464155723009,
"formula_full": "K2 Ba1 Co1 N6 O12",
"formula_reduced": "K2BaCo(NO2)6",
"formula_anonymous": "ABC2D6E12",
"energy_above_hull": 3.483002925909091,
"spacegroup": 202
}
]
}