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{
"id": "jvasp-112794",
"created_at": "2022-09-04T14:38:44.242384Z",
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"structure_string": "Tl2 Mo4 Cl14 O4\n1.0\n6.935799 -0.000000 0.000000\n0.000000 8.827978 0.000000\n-0.000000 -0.000000 9.499415\nTl Mo Cl O\n2 4 14 4\ndirect\n0.500000 0.445234 -0.000000 Tl\n-0.000000 0.554766 0.500000 Tl\n-0.000000 0.177307 0.815434 Mo\n0.500000 0.822694 0.684565 Mo\n0.500000 0.822694 0.315434 Mo\n-0.000000 0.177307 0.184566 Mo\n0.761471 0.098723 -0.000000 Cl\n0.741599 0.695559 0.193878 Cl\n0.741599 0.695559 0.806121 Cl\n0.238529 0.098723 -0.000000 Cl\n0.758401 0.304441 0.693878 Cl\n0.241599 0.304441 0.693878 Cl\n-0.000000 0.407897 -0.000000 Cl\n0.261471 0.901277 0.500000 Cl\n0.241599 0.304441 0.306121 Cl\n0.258401 0.695559 0.193878 Cl\n0.758401 0.304441 0.306121 Cl\n0.500000 0.592104 0.500000 Cl\n0.738529 0.901277 0.500000 Cl\n0.258401 0.695559 0.806121 Cl\n0.500000 0.992644 0.239958 O\n0.500000 0.992644 0.760042 O\n-0.000000 0.007356 0.739958 O\n-0.000000 0.007356 0.260042 O\n",
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{
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"structure_string": "Na4 Ca2 P4 O14\n1.0\n5.422774 -0.002673 -0.001068\n0.133083 7.075323 0.056314\n0.131904 3.160811 8.324604\nNa Ca P O\n4 2 4 14\ndirect\n0.237637 0.868550 0.552900 Na\n0.726172 0.213821 0.013019 Na\n0.762361 0.131450 0.447099 Na\n0.273826 0.786179 0.986980 Na\n0.236588 0.246447 0.717784 Ca\n0.763410 0.753553 0.282214 Ca\n0.244194 0.119809 0.171462 P\n0.755804 0.880191 0.828537 P\n0.290070 0.429734 0.311869 P\n0.709928 0.570267 0.688130 P\n0.285055 0.131145 -0.001793 O\n0.273342 0.356922 0.155638 O\n0.982074 0.059768 0.233267 O\n0.843897 0.365589 0.748316 O\n0.565792 0.447175 0.337364 O\n0.834829 0.733143 0.545650 O\n0.714943 0.868855 0.001792 O\n0.017924 0.940232 0.766732 O\n0.726656 0.643078 0.844360 O\n0.156101 0.634411 0.251683 O\n0.447429 0.000074 0.286539 O\n0.552570 -0.000073 0.713460 O\n0.434206 0.552826 0.662634 O\n0.165169 0.266857 0.454349 O\n",
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{
"id": "jvasp-119452",
"created_at": "2022-09-04T14:38:44.406785Z",
"updated_at": "2022-09-04T14:38:44.406809Z",
"structure_string": "Sr1 Ho2 Al2 O7\n1.0\n3.648199 0.007363 -9.418779\n-0.120577 3.646213 -9.418779\n-0.007109 -0.007363 10.100628\nSr Ho Al O\n1 2 2 7\ndirect\n0.500000 0.499999 -0.000001 Sr\n0.318034 0.318033 -0.000001 Ho\n0.681966 0.681965 -0.000002 Ho\n0.096882 0.096882 -0.000000 Al\n0.903118 0.903116 -0.000002 Al\n0.606408 0.106408 0.500000 O\n0.393591 0.893591 0.499999 O\n0.106408 0.606408 0.499999 O\n0.893592 0.393591 0.499999 O\n0.000000 0.000000 0.000000 O\n0.205174 0.205174 -0.000000 O\n0.794825 0.794824 -0.000002 O\n",
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{
"id": "jvasp-112836",
"created_at": "2022-09-04T14:38:44.756187Z",
"updated_at": "2022-09-04T14:38:44.756215Z",
"structure_string": "Li4 Co2 P4 O14\n1.0\n5.118528 0.067311 0.421136\n2.951892 4.182128 0.421136\n-0.193042 -0.101645 11.729444\nLi Co P O\n4 2 4 14\ndirect\n0.608670 0.089306 0.693390 Li\n0.910694 0.391330 0.806611 Li\n0.089307 0.608669 0.193390 Li\n0.391331 0.910693 0.306611 Li\n0.000000 0.500000 0.500000 Co\n0.500000 -0.000000 0.000000 Co\n0.661275 0.229773 0.369327 P\n0.770227 0.338725 0.130673 P\n0.229774 0.661274 0.869327 P\n0.338726 0.770226 0.630673 P\n0.938711 0.821126 0.948641 O\n0.485058 0.342421 0.099095 O\n0.096103 0.903897 0.750000 O\n0.178874 0.061289 0.551359 O\n0.672458 0.669573 0.665722 O\n0.327543 0.330426 0.334278 O\n0.669574 0.672457 0.165722 O\n0.903898 0.096102 0.250000 O\n0.514943 0.657578 0.900905 O\n0.061290 0.178873 0.051359 O\n0.330427 0.327542 0.834278 O\n0.342422 0.485057 0.599095 O\n0.821127 0.938710 0.448641 O\n0.657579 0.514942 0.400906 O\n",
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{
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"created_at": "2022-09-04T14:38:32.523624Z",
"updated_at": "2022-09-04T14:38:32.523649Z",
"structure_string": "Nd4 Be4 Si2 O14\n1.0\n7.511577 0.000000 0.000000\n0.000000 7.511577 -0.000000\n0.000000 -0.000000 4.895634\nNd Be Si O\n4 4 2 14\ndirect\n0.839615 0.660386 0.494269 Nd\n0.339615 0.839615 0.505730 Nd\n0.660386 0.160385 0.505730 Nd\n0.160385 0.339615 0.494269 Nd\n0.135467 0.635467 0.962966 Be\n0.635467 0.864534 0.037033 Be\n0.864534 0.364533 0.962966 Be\n0.364533 0.135467 0.037033 Be\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.423059 0.335546 0.191124 O\n0.576942 0.664455 0.191124 O\n0.923059 0.164455 0.808875 O\n0.835546 0.923059 0.191124 O\n0.164455 0.076942 0.191124 O\n0.076942 0.835546 0.808875 O\n0.359057 0.140943 0.712405 O\n0.500000 0.000000 0.169797 O\n0.640944 0.859057 0.712405 O\n0.140943 0.640944 0.287594 O\n0.335546 0.576942 0.808875 O\n0.859057 0.359057 0.287594 O\n0.000000 0.500000 0.830202 O\n0.664455 0.423059 0.808875 O\n",
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"updated_at": "2022-09-04T14:38:32.923035Z",
"structure_string": "Y4 Be4 Si2 O14\n1.0\n7.327694 0.000000 0.000000\n0.000000 7.327694 -0.000000\n0.000000 -0.000000 4.781003\nY Be Si O\n4 4 2 14\ndirect\n0.158983 0.341017 0.506685 Y\n0.658983 0.158983 0.493315 Y\n0.341017 0.841016 0.493315 Y\n0.841016 0.658983 0.506685 Y\n0.137283 0.637283 0.041640 Be\n0.637283 0.862716 0.958359 Be\n0.362716 0.137283 0.958359 Be\n0.862716 0.362716 0.041640 Be\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.358377 0.141623 0.291424 O\n0.858377 0.358377 0.708576 O\n0.141623 0.641623 0.708576 O\n0.641623 0.858377 0.291424 O\n0.337148 0.581568 0.200804 O\n0.662852 0.418432 0.200804 O\n0.837148 0.918431 0.799195 O\n0.418432 0.337148 0.799195 O\n0.081568 0.837148 0.200804 O\n0.162852 0.081568 0.799195 O\n0.500000 0.000000 0.817833 O\n0.918431 0.162852 0.200804 O\n0.581568 0.662852 0.799195 O\n0.000000 0.500000 0.182166 O\n",
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{
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"created_at": "2022-09-04T14:38:43.817319Z",
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"structure_string": "Ba4 La2 Mn4 O14\n1.0\n5.592398 -0.000003 0.000030\n0.000021 10.434851 -2.795924\n-0.000030 0.000038 5.592329\nBa La Mn O\n4 2 4 14\ndirect\n-0.000000 0.363089 0.681525 Ba\n0.500000 0.363082 0.181523 Ba\n0.500000 0.636911 0.818476 Ba\n-0.000000 0.636918 0.318478 Ba\n-0.000000 0.000004 0.499993 La\n0.500000 -0.000004 0.000007 La\n-0.000000 0.814097 0.907067 Mn\n0.500000 0.185903 0.592934 Mn\n0.500000 0.814104 0.407073 Mn\n-0.000000 0.185896 0.092928 Mn\n0.250000 0.172628 0.336312 O\n0.749997 0.172622 0.836298 O\n0.249996 0.827379 0.663703 O\n0.750000 0.827372 0.163689 O\n0.250000 0.827372 0.163689 O\n0.750004 0.827378 0.663703 O\n0.999999 -0.000003 0.000019 O\n0.500000 0.370649 0.685296 O\n0.500000 0.629360 0.314717 O\n0.000000 0.629351 0.814705 O\n0.749999 0.172629 0.336311 O\n0.500001 0.000004 0.499982 O\n-0.000000 0.370640 0.185284 O\n0.250004 0.172622 0.836299 O\n",
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"structure_string": "Na4 V4 Zn2 O14\n1.0\n8.330574 0.000000 -0.000000\n-0.000000 8.330574 -0.000000\n0.000000 -0.000000 5.072141\nNa V Zn O\n4 4 2 14\ndirect\n0.162859 0.337141 0.491137 Na\n0.337141 0.837141 0.508863 Na\n0.662859 0.162859 0.508863 Na\n0.837141 0.662859 0.491137 Na\n0.145148 0.645148 0.920544 V\n0.645148 0.854851 0.079455 V\n0.354852 0.145148 0.079455 V\n0.854851 0.354852 0.920544 V\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.353120 0.146880 0.750181 O\n0.904425 0.170320 0.789135 O\n0.670320 0.404425 0.789135 O\n0.595575 0.670320 0.210865 O\n0.500000 0.000000 0.204995 O\n0.853120 0.353120 0.249819 O\n0.000000 0.500000 0.795005 O\n0.146880 0.646879 0.249819 O\n0.404425 0.329680 0.210865 O\n0.829680 0.904425 0.210865 O\n0.329680 0.595575 0.789135 O\n0.646879 0.853120 0.750181 O\n0.170320 0.095575 0.210865 O\n0.095575 0.829680 0.789135 O\n",
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"structure_string": "Ba2 Tl1 Bi2 O7\n1.0\n0.000042 3.930901 -0.000017\n3.912123 0.000043 -0.000001\n-0.000012 -0.000235 -15.711500\nBa Tl Bi O\n2 1 2 7\ndirect\n0.004586 0.000000 0.676155 Ba\n0.004587 0.000001 0.323834 Ba\n0.548964 0.499999 0.499995 Tl\n0.506614 0.500000 0.865869 Bi\n0.506636 0.499999 0.134131 Bi\n0.909151 0.000000 0.499995 O\n0.507128 -0.000000 0.802909 O\n0.006741 0.500000 0.803609 O\n0.507142 -0.000000 0.197091 O\n0.006761 0.499999 0.196392 O\n0.495850 0.500000 0.630300 O\n0.495849 0.500000 0.369686 O\n",
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{
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"created_at": "2022-09-04T14:38:44.168441Z",
"updated_at": "2022-09-04T14:38:44.168471Z",
"structure_string": "Li4 Mn2 P4 O14\n1.0\n7.447333 0.083326 3.035623\n5.832992 4.630974 3.035623\n-0.146819 -0.052118 8.707027\nLi Mn P O\n4 2 4 14\ndirect\n0.813483 0.567357 0.949880 Li\n0.432642 0.186516 0.550121 Li\n0.567357 0.813483 0.449879 Li\n0.186516 0.432643 0.050120 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.207227 0.999439 0.191917 P\n0.000561 0.792773 0.308083 P\n0.792773 0.000561 0.808083 P\n0.999439 0.207227 0.691917 P\n0.354759 0.854208 0.347825 O\n0.942639 0.057360 0.250000 O\n0.297038 0.055614 0.629920 O\n0.854208 0.354759 0.847825 O\n0.057360 0.942639 0.750000 O\n0.645241 0.145791 0.652175 O\n0.580311 0.211491 0.940417 O\n0.788509 0.419689 0.559584 O\n0.419689 0.788509 0.059583 O\n0.211491 0.580311 0.440416 O\n0.055614 0.297038 0.129920 O\n0.145791 0.645241 0.152175 O\n0.944386 0.702962 0.870080 O\n0.702962 0.944386 0.370080 O\n",
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{
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"created_at": "2022-09-04T14:35:55.168110Z",
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"structure_string": "Sr2 Al4 B4 O14\n1.0\n16.133035 -2.474219 -0.003308\n16.133035 2.474219 -0.003308\n15.754456 -0.000000 4.265410\nSr Al B O\n2 4 4 14\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.714869 0.714869 0.714868 Al\n0.214869 0.214869 0.214869 Al\n0.285131 0.285131 0.285131 Al\n0.785132 0.785132 0.785131 Al\n0.132943 0.132943 0.132943 B\n0.367057 0.367057 0.367057 B\n0.867058 0.867058 0.867056 B\n0.632944 0.632944 0.632943 B\n0.750001 0.750001 0.749999 O\n0.250000 0.250000 0.250000 O\n0.562547 0.109996 0.924996 O\n0.924997 0.562547 0.109996 O\n0.109996 0.924997 0.562546 O\n0.937454 0.575005 0.390003 O\n0.437454 0.890004 0.075004 O\n0.390004 0.937454 0.575004 O\n0.075004 0.437454 0.890004 O\n0.062547 0.424996 0.609996 O\n0.424996 0.609997 0.062546 O\n0.609997 0.062547 0.424996 O\n0.575005 0.390004 0.937453 O\n0.890004 0.075004 0.437453 O\n",
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"created_at": "2022-09-04T14:35:48.625120Z",
"updated_at": "2022-09-04T14:35:48.625156Z",
"structure_string": "Na4 P4 Pd2 O14\n1.0\n5.928572 0.000000 -0.000000\n-2.964287 6.713423 -2.915520\n-0.000000 0.057030 7.822671\nNa P Pd O\n4 4 2 14\ndirect\n0.354314 0.448836 0.801495 Na\n0.905476 0.551164 0.698505 Na\n0.645685 0.551164 0.198505 Na\n0.094523 0.448836 0.301495 Na\n0.755397 0.212210 0.840161 P\n0.543187 0.787790 0.659838 P\n0.244602 0.787790 0.159839 P\n0.456812 0.212210 0.340161 P\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.332314 0.622764 0.107676 O\n0.709550 0.377236 0.392323 O\n0.879290 0.211465 0.013384 O\n0.521174 0.000000 0.750000 O\n0.478826 0.000000 0.250000 O\n0.701907 0.774429 0.809186 O\n0.927478 0.225571 0.690814 O\n0.298092 0.225571 0.190814 O\n0.072521 0.774429 0.309186 O\n0.332175 0.211465 0.513384 O\n0.120709 0.788534 0.986616 O\n0.667824 0.788534 0.486616 O\n0.290449 0.622764 0.607676 O\n0.667685 0.377236 0.892323 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"P",
"Pd",
"O"
],
"chemical_system": "Na-O-P-Pd",
"density": 3.470013798174017,
"density_atomic": 0.07684033182172266,
"volume": 312.33597553537936,
"volume_molar": 7.837213371191545,
"formula_full": "Na4 P4 Pd2 O14",
"formula_reduced": "Na2P2PdO7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.176189933333333,
"spacegroup": 15
}
]
}