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{
"id": "jvasp-42792",
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"structure_string": "Li3 Cr3 Fe1 O8\n1.0\n2.826465 1.643819 4.736856\n5.755699 -0.022725 -0.016113\n2.826465 5.013949 -0.016113\nLi Cr Fe O\n3 3 1 8\ndirect\n0.500004 0.999999 1.000000 Li\n1.000001 0.999999 0.500003 Li\n1.000001 0.500003 0.999999 Li\n0.500001 0.999999 0.500001 Cr\n0.500001 0.500000 0.999999 Cr\n1.000000 0.500000 0.500000 Cr\n0.500000 0.499999 0.499999 Fe\n0.257225 0.257224 0.257224 O\n0.718369 0.265808 0.265807 O\n0.265808 0.265808 0.718368 O\n0.265808 0.718368 0.265808 O\n0.734194 0.281633 0.734193 O\n0.734194 0.734193 0.281633 O\n0.281634 0.734193 0.734193 O\n0.742775 0.742773 0.742773 O\n",
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{
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"structure_string": "Zn1 Cu2 Si1 Te4\n1.0\n6.040289 -0.000000 0.000000\n-0.000000 6.040289 0.000000\n-3.020145 -3.020145 6.000066\nZn Cu Si Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 -0.000000 Si\n0.872008 0.872008 0.259633 Te\n0.387625 0.387625 0.259633 Te\n0.127992 0.612374 0.740368 Te\n0.612374 0.127992 0.740368 Te\n",
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{
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"structure_string": "Na8 H16 S8 O32\n1.0\n6.416399 0.000000 -0.000000\n0.000000 10.639703 0.000000\n0.000000 0.000000 10.516697\nNa H S O\n8 16 8 32\ndirect\n0.563744 0.059440 0.653774 Na\n0.063744 0.440560 0.846226 Na\n0.436256 0.559440 0.346226 Na\n0.936256 0.940560 0.153774 Na\n0.436256 0.940560 0.346226 Na\n0.936256 0.559440 0.153774 Na\n0.563744 0.440560 0.653774 Na\n0.063744 0.059440 0.846226 Na\n0.215940 0.124719 0.227165 H\n0.715940 0.375281 0.272835 H\n0.784060 0.624719 0.772835 H\n0.284060 0.875281 0.727165 H\n0.784060 0.875281 0.772835 H\n0.284060 0.624719 0.727165 H\n0.215940 0.375281 0.227165 H\n0.715940 0.124719 0.272835 H\n0.681021 0.568224 0.895347 H\n0.818979 0.431775 0.395347 H\n0.181021 0.931775 0.604653 H\n0.681021 0.931775 0.895347 H\n0.181021 0.568224 0.604653 H\n0.318979 0.431775 0.104653 H\n0.818979 0.068225 0.395347 H\n0.318979 0.068225 0.104653 H\n0.992396 0.250000 0.591667 S\n0.507605 0.750000 0.091667 S\n0.492396 0.250000 0.908333 S\n0.007605 0.750000 0.408333 S\n0.246278 0.750000 0.954479 S\n0.253722 0.250000 0.454479 S\n0.753722 0.250000 0.045521 S\n0.746279 0.750000 0.545521 S\n0.620282 0.866508 0.061647 O\n0.120282 0.633491 0.438353 O\n0.379718 0.366508 0.938353 O\n0.879718 0.133492 0.561647 O\n0.585390 0.250000 0.780473 O\n0.085390 0.250000 0.719527 O\n0.914610 0.750000 0.280473 O\n0.756153 0.044835 0.313541 O\n0.256153 0.455165 0.186459 O\n0.243847 0.544835 0.686459 O\n0.743847 0.955165 0.813541 O\n0.243847 0.955165 0.686459 O\n0.743847 0.544835 0.813541 O\n0.414610 0.750000 0.219527 O\n0.120282 0.866508 0.438353 O\n0.879718 0.366508 0.561647 O\n0.379718 0.133492 0.938353 O\n0.856937 0.750000 0.668817 O\n0.356937 0.750000 0.831184 O\n0.143063 0.250000 0.331183 O\n0.643063 0.250000 0.168817 O\n0.370590 0.134151 0.478367 O\n0.870590 0.365849 0.021633 O\n0.629410 0.634151 0.521633 O\n0.129410 0.865849 0.978367 O\n0.629410 0.865849 0.521633 O\n0.129410 0.634151 0.978367 O\n0.370590 0.365849 0.478367 O\n0.870590 0.134151 0.021633 O\n0.756153 0.455165 0.313541 O\n0.620282 0.633491 0.061647 O\n0.256153 0.044835 0.186459 O\n",
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"formula_full": "Na8 H16 S8 O32",
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{
"id": "jvasp-88384",
"created_at": "2022-09-04T14:35:41.103847Z",
"updated_at": "2022-09-04T14:35:41.103869Z",
"structure_string": "Sr4 Cu2 B4 O12\n1.0\n5.745845 0.035527 0.000000\n-2.720119 5.370853 0.000000\n0.000000 0.000000 8.890350\nSr Cu B O\n4 2 4 12\ndirect\n0.672647 0.337985 0.895726 Sr\n0.327352 0.662015 0.104274 Sr\n0.672647 0.837984 0.604274 Sr\n0.327352 0.162016 0.395726 Sr\n0.000000 0.000000 0.000000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.801141 0.160790 0.247982 B\n0.198858 0.339210 0.747982 B\n0.801141 0.660790 0.252018 B\n0.198858 0.839210 0.752018 B\n0.413411 0.883549 0.836564 O\n0.586588 0.116451 0.163436 O\n0.586588 0.616451 0.336564 O\n0.035115 0.188009 0.186832 O\n0.791664 0.678934 0.094292 O\n0.791664 0.178934 0.405708 O\n0.208335 0.321066 0.905708 O\n0.964884 0.811992 0.813168 O\n0.035115 0.688008 0.313168 O\n0.964884 0.311992 0.686832 O\n0.413411 0.383549 0.663436 O\n0.208335 0.821066 0.594292 O\n",
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],
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"formula_full": "Sr4 Cu2 B4 O12",
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{
"id": "jvasp-86873",
"created_at": "2022-09-04T14:35:42.289239Z",
"updated_at": "2022-09-04T14:35:42.289267Z",
"structure_string": "Sr8 Mn2 Fe1 N8\n1.0\n5.110198 0.000000 -1.443859\n-0.554901 7.181727 -1.963942\n-0.025288 0.065302 9.675594\nSr Mn Fe N\n8 2 1 8\ndirect\n0.401298 0.039033 0.802597 Sr\n0.334007 0.528694 0.668015 Sr\n0.973338 0.736366 0.946675 Sr\n0.200429 0.803589 0.400858 Sr\n0.799571 0.196411 0.599142 Sr\n0.026662 0.263635 0.053325 Sr\n0.665993 0.471306 0.331985 Sr\n0.598702 0.960967 0.197402 Sr\n0.186447 0.204810 0.372894 Mn\n0.813553 0.795191 0.627106 Mn\n0.500000 0.500000 0.000000 Fe\n0.724214 0.831356 0.448428 N\n0.275786 0.168644 0.551571 N\n0.822988 0.571204 0.645974 N\n0.105886 0.012929 0.211772 N\n0.894114 0.987072 0.788228 N\n0.177013 0.428797 0.354025 N\n0.476255 0.711345 0.952510 N\n0.523745 0.288655 0.047490 N\n",
"nsites": 19,
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],
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"density": 4.571148471944144,
"density_atomic": 0.053439803110072015,
"volume": 355.5402320787928,
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"formula_full": "Sr8 Mn2 Fe1 N8",
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{
"id": "jvasp-97409",
"created_at": "2022-09-04T14:35:45.676756Z",
"updated_at": "2022-09-04T14:35:45.676767Z",
"structure_string": "Rb1 Ta1 P2 O8\n1.0\n5.027089 -0.035885 0.273621\n2.290206 4.475251 0.273621\n0.064195 0.038947 8.254241\nRb Ta P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n-0.000001 0.000000 0.500000 Ta\n0.637108 0.637108 0.707456 P\n0.362892 0.362892 0.292544 P\n0.319155 0.319154 0.121870 O\n0.773809 0.300449 0.665088 O\n0.226192 0.699551 0.334912 O\n0.300449 0.773809 0.665088 O\n0.699551 0.226191 0.334912 O\n0.680846 0.680846 0.878129 O\n0.220783 0.220783 0.423733 O\n0.779217 0.779216 0.576267 O\n",
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],
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"volume": 186.2696258458646,
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"formula_full": "Rb1 Ta1 P2 O8",
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{
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"created_at": "2022-09-04T14:35:41.862374Z",
"updated_at": "2022-09-04T14:35:41.862390Z",
"structure_string": "Cd1 Cu2 Ge1 Te4\n1.0\n6.233132 -0.000000 -0.000000\n-0.000000 6.233132 -0.000000\n-3.116565 -3.116565 6.050203\nCd Cu Ge Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.875551 0.875551 0.275920 Te\n0.400369 0.400369 0.275920 Te\n0.124449 0.599632 0.724080 Te\n0.599632 0.124449 0.724080 Te\n",
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{
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"created_at": "2022-09-04T14:35:41.865488Z",
"updated_at": "2022-09-04T14:35:41.865512Z",
"structure_string": "Na5 H29 I2 O24\n1.0\n8.035751 0.235874 4.089240\n-0.225732 8.822903 1.995342\n0.609903 0.247856 8.503735\nNa H I O\n5 29 2 24\ndirect\n0.239753 0.106617 0.146922 Na\n0.760246 0.893383 0.853078 Na\n0.000000 0.000000 0.000000 Na\n0.268390 0.368215 0.373044 Na\n0.731609 0.631785 0.626956 Na\n0.052179 0.081492 0.627250 H\n0.107438 0.696409 0.418350 H\n0.892561 0.303590 0.581651 H\n0.056213 0.723390 0.262065 H\n0.943786 0.276609 0.737935 H\n0.736381 0.572371 0.971076 H\n0.930368 0.604786 0.809977 H\n0.947820 -0.081492 0.372751 H\n0.000846 0.345652 0.920621 H\n-0.000846 0.654348 0.079379 H\n0.828009 0.252942 0.080758 H\n0.171991 0.747058 0.919243 H\n0.263618 0.427628 0.028925 H\n0.155474 0.926299 0.640461 H\n0.069632 0.395213 0.190023 H\n0.495832 0.843977 0.857640 H\n0.844526 0.073701 0.359539 H\n0.500439 0.561310 0.243761 H\n0.500000 -0.000000 0.000000 H\n0.399137 0.819621 0.176763 H\n0.600862 0.180379 0.823237 H\n0.322211 0.204908 0.742335 H\n0.499560 0.438690 0.756239 H\n0.393470 0.043462 0.778663 H\n0.606529 0.956538 0.221337 H\n0.508111 0.161744 0.324672 H\n0.491889 0.838256 0.675329 H\n0.677789 0.795092 0.257665 H\n0.504168 0.156023 0.142361 H\n0.334520 0.594369 0.615908 I\n0.665480 0.405631 0.384092 I\n0.707604 0.893401 0.164602 O\n0.429110 0.139534 0.284132 O\n0.570890 0.860466 0.715869 O\n0.957619 0.025293 0.302155 O\n-0.008184 0.280140 0.602342 O\n0.008184 0.719861 0.397658 O\n0.810501 0.636021 0.843043 O\n0.292396 0.106599 0.835398 O\n0.189499 0.363979 0.156958 O\n0.042381 0.974707 0.697845 O\n0.407434 0.886242 0.062958 O\n0.676177 0.212676 0.347367 O\n0.597270 0.620014 0.435715 O\n0.402730 0.379986 0.564286 O\n0.115884 0.523207 0.794927 O\n0.884116 0.476793 0.205074 O\n0.585135 0.479837 0.194628 O\n0.414865 0.520163 0.805372 O\n0.323823 0.787323 0.652633 O\n0.691888 0.359142 0.592958 O\n0.308112 0.640858 0.407042 O\n0.928187 0.255533 0.953644 O\n0.592566 0.113758 0.937042 O\n0.071812 0.744467 0.046356 O\n",
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],
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{
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"created_at": "2022-09-04T14:35:46.722409Z",
"updated_at": "2022-09-04T14:35:46.722420Z",
"structure_string": "Li1 Mn7 O9 F3\n1.0\n4.286152 2.474611 3.356852\n-4.286152 2.474612 3.356852\n0.000000 -4.949223 3.356852\nLi Mn O F\n1 7 9 3\ndirect\n0.535232 0.535232 0.535232 Li\n0.084089 0.754695 0.548581 Mn\n0.419418 0.942281 0.240333 Mn\n0.240333 0.419418 0.942281 Mn\n0.981508 0.981508 0.981508 Mn\n0.754695 0.548581 0.084089 Mn\n0.548581 0.084089 0.754695 Mn\n0.942281 0.240333 0.419418 Mn\n0.872409 0.058069 0.689815 O\n0.959204 0.300950 0.089003 O\n0.849037 0.573350 0.407932 O\n0.300950 0.089003 0.959204 O\n0.058069 0.689815 0.872408 O\n0.689815 0.872409 0.058069 O\n0.407932 0.849037 0.573350 O\n0.089003 0.959204 0.300950 O\n0.573350 0.407933 0.849037 O\n0.389621 0.583758 0.220707 F\n0.220707 0.389621 0.583758 F\n0.583758 0.220707 0.389621 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.60550549493669,
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"volume": 213.627933639018,
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"formula_full": "Li1 Mn7 O9 F3",
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{
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"created_at": "2022-09-04T14:35:45.226944Z",
"updated_at": "2022-09-04T14:35:45.226970Z",
"structure_string": "Rb1 Na2 Ni1 O2\n1.0\n4.259998 -0.000000 -1.825329\n-0.782119 4.187585 -1.825329\n-0.046005 -0.055392 5.776341\nRb Na Ni O\n1 2 1 2\ndirect\n-0.000001 -0.000001 -0.000000 Rb\n0.750000 0.249999 0.499999 Na\n0.249999 0.749998 0.499999 Na\n0.500000 0.500000 0.000000 Ni\n0.686986 0.686985 0.373971 O\n0.313017 0.313016 0.626032 O\n",
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{
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"created_at": "2022-09-04T14:35:41.881408Z",
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"structure_string": "Ca2 Fe2 As2 F2\n1.0\n-3.877765 0.000000 0.028531\n-0.028676 0.000000 -3.877910\n0.000000 -8.297635 0.000000\nCa Fe As F\n2 2 2 2\ndirect\n0.749999 0.250000 0.158448 Ca\n0.250000 0.750000 0.841551 Ca\n0.750000 0.750000 0.500008 Fe\n0.250000 0.250000 0.499991 Fe\n0.749999 0.250000 0.655230 As\n0.250000 0.750000 0.344769 As\n0.750000 0.750000 -0.000012 F\n0.250000 0.250000 0.000012 F\n",
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{
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"created_at": "2022-09-04T14:35:44.544770Z",
"updated_at": "2022-09-04T14:35:44.544796Z",
"structure_string": "Sn3 P1 O4 F3\n1.0\n5.988612 -0.257544 -4.009949\n-4.409692 5.357723 -2.853123\n-0.728106 -0.927368 7.033942\nSn P O F\n3 1 4 3\ndirect\n0.550512 0.718704 0.658545 Sn\n0.658381 0.541883 0.067466 Sn\n0.535609 0.140343 0.192194 Sn\n0.340616 0.788531 0.182964 P\n-0.104854 0.537086 -0.224280 O\n0.426516 0.623760 0.142976 O\n0.490301 -0.046219 0.541387 O\n0.289619 0.117369 0.812782 O\n0.042408 0.599424 0.526332 F\n0.841010 0.102082 0.223649 F\n0.130879 0.078037 0.076985 F\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Sn",
"P",
"O",
"F"
],
"chemical_system": "F-O-P-Sn",
"density": 4.984234315364197,
"density_atomic": 0.06498240403035628,
"volume": 169.2765936277364,
"volume_molar": 9.267340674541343,
"formula_full": "Sn3 P1 O4 F3",
"formula_reduced": "Sn3PO4F3",
"formula_anonymous": "AB3C3D4",
"energy_above_hull": 1.2998186770454545,
"spacegroup": 1
}
]
}