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{
"id": "jvasp-42787",
"created_at": "2022-09-04T14:36:09.965485Z",
"updated_at": "2022-09-04T14:36:09.965507Z",
"structure_string": "Li4 Mn2 P4 O14\n1.0\n7.744291 0.000000 0.000000\n-0.000000 7.744291 -0.000000\n0.000000 -0.000000 4.979861\nLi Mn P O\n4 2 4 14\ndirect\n0.221161 0.278839 0.548719 Li\n0.278839 0.778839 0.451281 Li\n0.721160 0.221161 0.451281 Li\n0.778839 0.721160 0.548719 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.141538 0.641538 0.886305 P\n0.358462 0.141538 0.113695 P\n0.641538 0.858461 0.113695 P\n0.858461 0.358462 0.886305 P\n0.807452 0.920496 0.256285 O\n0.692548 0.420496 0.743715 O\n0.655198 0.844802 0.813584 O\n0.579503 0.692548 0.256285 O\n0.500000 0.000000 0.203342 O\n0.420496 0.307452 0.256285 O\n0.079504 0.807452 0.743715 O\n0.307452 0.579503 0.743715 O\n0.192548 0.079504 0.256285 O\n0.155198 0.655198 0.186416 O\n0.844802 0.344802 0.186416 O\n0.000000 0.500000 0.796658 O\n0.344802 0.155198 0.813584 O\n0.920496 0.192548 0.743715 O\n",
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{
"id": "jvasp-24992",
"created_at": "2022-09-04T14:37:40.811289Z",
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"structure_string": "K2 Rb1 Mn2 F7\n1.0\n4.147987 0.000000 -0.783827\n-0.148116 4.145341 -0.783827\n-0.018971 -0.019661 11.267030\nK Rb Mn F\n2 1 2 7\ndirect\n0.314429 0.314429 0.628859 K\n0.685571 0.685571 0.371141 K\n0.500000 0.500000 -0.000000 Rb\n0.900660 0.900660 0.801319 Mn\n0.099340 0.099340 0.198680 Mn\n0.901371 0.401371 0.802741 F\n0.401370 0.901370 0.802741 F\n0.195686 0.195686 0.391371 F\n0.804314 0.804314 0.608628 F\n0.000000 0.000000 0.000000 F\n0.598630 0.098630 0.197259 F\n0.098629 0.598629 0.197259 F\n",
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{
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"created_at": "2022-09-04T14:37:57.467459Z",
"updated_at": "2022-09-04T14:37:57.467485Z",
"structure_string": "Sr1 Ta2 H2 O7\n1.0\n3.908004 0.000000 -0.703336\n-0.126582 3.905954 -0.703336\n-0.247358 -0.255505 9.834433\nSr Ta H O\n1 2 2 7\ndirect\n0.000000 0.000000 0.000000 Sr\n0.610003 0.610003 0.220007 Ta\n0.389995 0.389995 0.779992 Ta\n0.761518 0.761517 0.523035 H\n0.238481 0.238481 0.476963 H\n0.500000 0.499999 -0.000000 O\n0.289869 0.289868 0.579739 O\n0.710130 0.710129 0.420260 O\n0.401691 0.901689 0.803381 O\n0.901690 0.401690 0.803381 O\n0.098309 0.598308 0.196618 O\n0.598308 0.098308 0.196618 O\n",
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"density_atomic": 0.08069236004370424,
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{
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"created_at": "2022-09-04T14:37:40.576958Z",
"updated_at": "2022-09-04T14:37:40.576985Z",
"structure_string": "K4 In2 P4 S14\n1.0\n7.039565 5.355200 -0.002881\n-7.039565 5.355200 0.002881\n-2.794595 0.000000 8.176401\nK In P S\n4 2 4 14\ndirect\n0.388025 0.043840 0.159336 K\n0.043840 0.388026 0.840664 K\n0.611975 0.956161 0.840664 K\n0.956160 0.611975 0.159336 K\n0.311164 0.311163 0.500000 In\n0.688837 0.688837 0.500000 In\n0.063315 0.936686 0.441142 P\n0.936685 0.063316 0.558858 P\n0.611465 0.388535 0.821534 P\n0.388535 0.611465 0.178466 P\n0.266285 0.733715 0.978422 S\n0.733715 0.266285 0.021579 S\n0.992092 0.695740 0.536423 S\n0.695740 0.992093 0.463577 S\n0.007906 0.304260 0.463577 S\n0.304259 0.007907 0.536423 S\n0.366835 0.308089 0.809274 S\n0.006838 0.993162 0.198031 S\n0.633164 0.691910 0.190726 S\n0.691910 0.633164 0.809274 S\n0.644327 0.355673 0.598206 S\n0.308089 0.366835 0.190726 S\n0.993162 0.006840 0.801969 S\n0.355673 0.644328 0.401793 S\n",
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{
"id": "jvasp-21770",
"created_at": "2022-09-04T14:37:52.490094Z",
"updated_at": "2022-09-04T14:37:52.490102Z",
"structure_string": "Na4 Li2 Be4 F14\n1.0\n7.600023 0.000000 0.000000\n-0.000000 7.600023 -0.000000\n0.000000 0.000000 4.831777\nNa Li Be F\n4 2 4 14\ndirect\n0.834859 0.665140 0.492705 Na\n0.334859 0.834859 0.507296 Na\n0.665140 0.165141 0.507296 Na\n0.165141 0.334859 0.492705 Na\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.858311 0.358312 0.931799 Be\n0.358312 0.141688 0.068202 Be\n0.141688 0.641688 0.931799 Be\n0.641688 0.858311 0.068202 Be\n0.182815 0.083711 0.207304 F\n0.083711 0.817184 0.792697 F\n0.641929 0.858071 0.750831 F\n0.141929 0.641929 0.249170 F\n0.858071 0.358071 0.249170 F\n0.358071 0.141929 0.750831 F\n0.416289 0.317185 0.207304 F\n0.000000 0.500000 0.819548 F\n0.682815 0.416289 0.792697 F\n0.317185 0.583710 0.792697 F\n0.817184 0.916289 0.207304 F\n0.583710 0.682815 0.207304 F\n0.500000 0.000000 0.180452 F\n0.916289 0.182815 0.792697 F\n",
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{
"id": "jvasp-89884",
"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",
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{
"id": "jvasp-62588",
"created_at": "2022-09-04T14:35:55.168110Z",
"updated_at": "2022-09-04T14:35:55.168136Z",
"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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{
"id": "jvasp-116765",
"created_at": "2022-09-04T14:38:52.841260Z",
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"structure_string": "Sr2 La4 Mn4 O14\n1.0\n5.358649 -0.000211 -1.453666\n-0.000220 5.485541 0.000026\n-0.018072 0.000043 10.535704\nSr La Mn O\n2 4 4 14\ndirect\n0.676733 0.000087 0.364817 Sr\n0.188134 0.500021 0.364896 Sr\n0.505243 -0.000081 0.007019 La\n0.002622 0.499980 0.007304 La\n0.827923 0.499933 0.633846 La\n0.305276 0.000139 0.633805 La\n0.901437 -0.000026 0.806677 Mn\n0.096075 -0.000025 0.197086 Mn\n0.405073 0.500010 0.806681 Mn\n0.601252 0.500035 0.197072 Mn\n0.335808 0.249855 0.171093 O\n0.849307 0.750115 0.198582 O\n0.643072 0.250011 0.786303 O\n0.162717 0.749872 0.825822 O\n0.163061 0.249902 0.826099 O\n0.642719 0.750171 0.785995 O\n0.255478 0.499593 0.606248 O\n0.948448 -0.000355 0.995388 O\n0.232147 -0.000001 0.407024 O\n0.674833 0.499979 0.407045 O\n0.335623 0.749907 0.171203 O\n0.850471 0.000323 0.606227 O\n0.547082 0.500399 0.995369 O\n0.849469 0.250148 0.198394 O\n",
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{
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"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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{
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"structure_string": "Yb4 Be4 Si2 O14\n1.0\n7.360056 0.000000 0.000000\n0.000000 7.360056 0.000000\n0.000000 0.000000 4.645735\nYb Be Si O\n4 4 2 14\ndirect\n0.164840 0.335160 0.490244 Yb\n0.835160 0.664841 0.490244 Yb\n0.664841 0.164840 0.509757 Yb\n0.335160 0.835160 0.509757 Yb\n0.645434 0.854567 0.940799 Be\n0.354567 0.145434 0.940799 Be\n0.145434 0.645434 0.059202 Be\n0.854567 0.354567 0.059202 Be\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 -0.000000 Si\n0.581512 0.663137 0.795383 O\n0.836864 0.918489 0.795383 O\n0.418489 0.336864 0.795383 O\n0.163137 0.081512 0.795383 O\n0.918489 0.163137 0.204618 O\n0.081512 0.836864 0.204618 O\n0.500000 0.000000 0.855244 O\n0.122324 0.622325 0.714940 O\n0.377676 0.122324 0.285061 O\n0.622325 0.877676 0.285061 O\n0.336864 0.581512 0.204618 O\n-0.000000 0.500000 0.144757 O\n0.877676 0.377676 0.714940 O\n0.663137 0.418489 0.204618 O\n",
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{
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"created_at": "2022-09-04T14:38:52.159316Z",
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"structure_string": "Li4 Ni2 P4 O14\n1.0\n6.938847 0.035614 3.226805\n4.754441 5.054123 3.226805\n0.003902 0.001698 7.583715\nLi Ni P O\n4 2 4 14\ndirect\n0.938126 0.646439 0.807045 Li\n0.353560 0.061875 0.692955 Li\n0.646441 0.938124 0.307045 Li\n0.061875 0.353560 0.192956 Li\n-0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.533779 0.247001 0.857364 P\n0.247001 0.533778 0.357364 P\n0.752999 0.466221 0.642637 P\n0.466222 0.752998 0.142637 P\n0.284215 0.940315 0.295633 O\n0.734801 0.661878 0.075674 O\n0.877701 0.332142 0.465911 O\n0.940316 0.284214 0.795633 O\n0.661879 0.734800 0.575674 O\n0.332143 0.877699 0.965910 O\n0.265199 0.338121 0.924327 O\n0.338122 0.265199 0.424327 O\n0.059684 0.715785 0.204368 O\n0.122300 0.667857 0.534090 O\n0.494272 0.505728 0.750000 O\n0.715786 0.059684 0.704368 O\n0.667858 0.122299 0.034090 O\n0.505729 0.494271 0.250001 O\n",
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{
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"created_at": "2022-09-04T14:37:10.155322Z",
"updated_at": "2022-09-04T14:37:10.155347Z",
"structure_string": "Sr1 Li2 Ta2 O7\n1.0\n3.890764 -0.000000 -0.821082\n-0.173276 3.886904 -0.821082\n-0.020217 -0.021138 9.533086\nSr Li Ta O\n1 2 2 7\ndirect\n0.000000 0.000000 0.000000 Sr\n0.249999 0.749999 0.500000 Li\n0.749999 0.249999 0.500000 Li\n0.615676 0.615677 0.231354 Ta\n0.384321 0.384322 0.768647 Ta\n0.499999 0.499999 0.000000 O\n0.604968 0.104969 0.209939 O\n0.104968 0.604969 0.209939 O\n0.395029 0.895029 0.790062 O\n0.895029 0.395030 0.790062 O\n0.280420 0.280420 0.560843 O\n0.719577 0.719578 0.439157 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Sr",
"Li",
"Ta",
"O"
],
"chemical_system": "Li-O-Sr-Ta",
"density": 6.633594456496056,
"density_atomic": 0.08331363230880846,
"volume": 144.03405142055342,
"volume_molar": 7.228277765730422,
"formula_full": "Sr1 Li2 Ta2 O7",
"formula_reduced": "SrLi2Ta2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.9126332675,
"spacegroup": 139
}
]
}